vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.15 13:06:45
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 = 3474.31783850 -3466.28059487
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 -3895.53300813
entropy T*S EENTRO = 0.01758160
eigenvalues EBANDS = -673.90840751
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 = 4007.16961712 -3999.02580086
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 = -6697.04788552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.42659583
PAW double counting = 4044.92295245 -4036.73596479
entropy T*S EENTRO = -0.04762588
eigenvalues EBANDS = -659.51303839
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 = 4046.37035981 -4038.15262654
entropy T*S EENTRO = -0.04281484
eigenvalues EBANDS = -656.77062853
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95549108 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 = 4048.05761407 -4039.83859181
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) = -98.98402500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4278583E-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 = -6696.67140044
-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 = -660.22627771
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 = -6693.11624912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.07859094
PAW double counting = 3972.88042463 -3964.57382764
entropy T*S EENTRO = 0.01753847
eigenvalues EBANDS = -663.89523813
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.57749451 eV
energy without entropy = -99.59503298 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 = 3974.48013911 -3966.17535637
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 = -99.87681733 energy(sigma->0) = -99.86660306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3154434E+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 = -6693.09928109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.56064012
PAW double counting = 3973.60667678 -3965.27864384
entropy T*S EENTRO = 0.02321192
eigenvalues EBANDS = -664.02080959
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17693936 eV
energy without entropy = -100.20015128 energy(sigma->0) = -100.18467667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3301973E+00 (-0.3341764E-02)
number of electron 53.9999989 magnetization 10.4975579
augmentation part 2.3268730 magnetization 8.5967245
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 = -6693.71540357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.30080458
PAW double counting = 3987.74791586 -3979.41583527
entropy T*S EENTRO = 0.02302391
eigenvalues EBANDS = -663.47890848
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50713663 eV
energy without entropy = -100.53016054 energy(sigma->0) = -100.51481127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3444496E+01 (-0.1757652E+00)
number of electron 53.9999991 magnetization 9.3307190
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 = -6700.76421370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.51259910
PAW double counting = 4081.89939655 -4073.55499954
entropy T*S EENTRO = -0.02822575
eigenvalues EBANDS = -657.04745609
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.95163310 eV
energy without entropy = -103.92340734 energy(sigma->0) = -103.94222451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1332422E+01 (-0.5613571E-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 = -6702.60331198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.43008770
PAW double counting = 4077.89186912 -4069.53591462
entropy T*S EENTRO = -0.03838467
eigenvalues EBANDS = -655.45966679
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.28405490 eV
energy without entropy = -105.24567023 energy(sigma->0) = -105.27126001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9535180E+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 = -6705.91787918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.74153042
PAW double counting = 4077.12149239 -4068.77965567
entropy T*S EENTRO = -0.04404614
eigenvalues EBANDS = -652.39028101
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.23757286 eV
energy without entropy = -106.19352671 energy(sigma->0) = -106.22289081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4902014E+00 (-0.1704811E-01)
number of electron 53.9999993 magnetization 5.4052228
augmentation part 2.3027817 magnetization 5.1963652
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 = -6707.02630725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.31999085
PAW double counting = 4081.81240266 -4073.47468205
entropy T*S EENTRO = -0.01355077
eigenvalues EBANDS = -651.37689402
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.72777424 eV
energy without entropy = -106.71422347 energy(sigma->0) = -106.72325731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3363317E+00 (-0.3689704E-01)
number of electron 53.9999993 magnetization 5.5766540
augmentation part 2.2768720 magnetization 5.4793085
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 = -6709.58201551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.14949171
PAW double counting = 4093.56506608 -4085.23603990
entropy T*S EENTRO = 0.02015702
eigenvalues EBANDS = -649.01203169
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.06410596 eV
energy without entropy = -107.08426297 energy(sigma->0) = -107.07082496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2526851E+00 (-0.5981701E-02)
number of electron 53.9999993 magnetization 5.6054065
augmentation part 2.2794493 magnetization 5.5990422
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 = -6708.79988932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.37049403
PAW double counting = 4102.23826265 -4093.90000927
entropy T*S EENTRO = 0.02670475
eigenvalues EBANDS = -649.77825002
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.81142085 eV
energy without entropy = -106.83812560 energy(sigma->0) = -106.82032243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.5751311E-01 (-0.5052085E-03)
number of electron 53.9999993 magnetization 5.0734420
augmentation part 2.2824743 magnetization 5.0676566
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 = -6708.73880098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.41437960
PAW double counting = 4094.86053924 -4086.52604661
entropy T*S EENTRO = 0.02684433
eigenvalues EBANDS = -649.82208964
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 (-0.9268931E-02)
number of electron 53.9999993 magnetization 3.4777407
augmentation part 2.2822238 magnetization 3.3936682
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 = -6709.16591556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.08195640
PAW double counting = 4057.89563486 -4049.57657175
entropy T*S EENTRO = 0.02343126
eigenvalues EBANDS = -649.36767558
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.07787402 eV
energy without entropy = -107.10130528 energy(sigma->0) = -107.08568444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7123195E+00 (-0.2485285E-01)
number of electron 53.9999993 magnetization 2.9627482
augmentation part 2.2708010 magnetization 2.9624147
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 = -6710.07577236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.38853380
PAW double counting = 4012.25493058 -4003.95100861
entropy T*S EENTRO = 0.01624033
eigenvalues EBANDS = -648.45438360
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.79019353 eV
energy without entropy = -107.80643386 energy(sigma->0) = -107.79560697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1748278E+00 (-0.7035593E-02)
number of electron 53.9999993 magnetization 2.6028017
augmentation part 2.2669816 magnetization 2.5727748
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 = -6710.65875593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.21058919
PAW double counting = 3992.56863859 -3984.27880010
entropy T*S EENTRO = 0.02005962
eigenvalues EBANDS = -647.85801903
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.96502133 eV
energy without entropy = -107.98508095 energy(sigma->0) = -107.97170787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1863602E+00 (-0.5570221E-02)
number of electron 53.9999993 magnetization 2.6330999
augmentation part 2.2787564 magnetization 2.5359542
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 = -6710.03258234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.97956944
PAW double counting = 3962.68654701 -3954.40543616
entropy T*S EENTRO = 0.02144546
eigenvalues EBANDS = -648.43219127
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.15138153 eV
energy without entropy = -108.17282699 energy(sigma->0) = -108.15853002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4581622E+00 (-0.3145072E-01)
number of electron 53.9999994 magnetization 2.2750676
augmentation part 2.3078861 magnetization 2.2778802
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 = -6706.03208123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.43255422
PAW double counting = 3904.80014729 -3896.53536836
entropy T*S EENTRO = 0.01633913
eigenvalues EBANDS = -652.32240113
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.60954375 eV
energy without entropy = -108.62588288 energy(sigma->0) = -108.61499012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2157112E+00 (-0.2445312E-02)
number of electron 53.9999994 magnetization 1.9144521
augmentation part 2.3127078 magnetization 1.9219170
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 = -6705.40556575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.20232984
PAW double counting = 3892.62206847 -3884.36511752
entropy T*S EENTRO = 0.01606226
eigenvalues EBANDS = -652.92629855
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.82525492 eV
energy without entropy = -108.84131718 energy(sigma->0) = -108.83060900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8209072E-01 (-0.1325558E-02)
number of electron 53.9999994 magnetization 1.5380490
augmentation part 2.3124861 magnetization 1.5426161
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 = -6704.77604492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.11690180
PAW double counting = 3899.46904712 -3891.21420213
entropy T*S EENTRO = 0.01661860
eigenvalues EBANDS = -653.55093245
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.90734563 eV
energy without entropy = -108.92396424 energy(sigma->0) = -108.91288517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9287794E-01 (-0.2579910E-02)
number of electron 53.9999995 magnetization 1.3522021
augmentation part 2.3154755 magnetization 1.3394966
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 = -6703.46819625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.99176516
PAW double counting = 3911.34530588 -3903.08485450
entropy T*S EENTRO = 0.01757826
eigenvalues EBANDS = -654.83308847
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.00022357 eV
energy without entropy = -109.01780183 energy(sigma->0) = -109.00608299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.3100165E-01 (-0.1558108E-02)
number of electron 53.9999994 magnetization 1.1430217
augmentation part 2.3117270 magnetization 1.1290708
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 = -6703.40522809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.95753310
PAW double counting = 3927.40028326 -3919.13262631
entropy T*S EENTRO = 0.01798364
eigenvalues EBANDS = -654.90043715
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.03122522 eV
energy without entropy = -109.04920886 energy(sigma->0) = -109.03721977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4786552E-01 (-0.1110610E-02)
number of electron 53.9999994 magnetization 0.7208823
augmentation part 2.3056860 magnetization 0.7189881
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= 1.3819
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 = -6703.62599423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.92180472
PAW double counting = 3937.68926619 -3929.41866615
entropy T*S EENTRO = 0.01797554
eigenvalues EBANDS = -654.69474313
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.07909074 eV
energy without entropy = -109.09706627 energy(sigma->0) = -109.08508258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8458009E-01 (-0.3304815E-03)
number of electron 53.9999994 magnetization 0.4287877
augmentation part 2.3041484 magnetization 0.4309974
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 = -6703.10316656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.83754063
PAW double counting = 3945.02455817 -3936.75110836
entropy T*S EENTRO = 0.01819466
eigenvalues EBANDS = -655.22095571
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.16367082 eV
energy without entropy = -109.18186549 energy(sigma->0) = -109.16973571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4285270E-01 (-0.3214846E-03)
number of electron 53.9999994 magnetization 0.2745452
augmentation part 2.3035832 magnetization 0.2858972
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 = -6702.97681307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.80273910
PAW double counting = 3944.29812659 -3936.02674552
entropy T*S EENTRO = 0.01818038
eigenvalues EBANDS = -655.35327734
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.20652352 eV
energy without entropy = -109.22470391 energy(sigma->0) = -109.21258365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1195817E-01 (-0.1539414E-03)
number of electron 53.9999994 magnetization 0.1967644
augmentation part 2.3030299 magnetization 0.2121207
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 = -6702.99573827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.79603598
PAW double counting = 3943.10663221 -3934.83560289
entropy T*S EENTRO = 0.01803755
eigenvalues EBANDS = -655.33911261
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.21848170 eV
energy without entropy = -109.23651924 energy(sigma->0) = -109.22449421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4199742E-03 (-0.2287989E-03)
number of electron 53.9999994 magnetization 0.0758812
augmentation part 2.3042481 magnetization 0.0877385
Broyden mixing:
rms(total) = 0.21915E-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 = -6702.82487476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.79766193
PAW double counting = 3938.93880128 -3930.66837040
entropy T*S EENTRO = 0.01823142
eigenvalues EBANDS = -655.51161747
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) :-0.5868458E-03 (-0.1313561E-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 2.1052 2.1052 1.7912 1.7912 1.1093 1.1093 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 = -6702.82521751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.80147013
PAW double counting = 3944.64621074 -3936.37311844
entropy T*S EENTRO = 0.01838110
eigenvalues EBANDS = -655.51848086
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.21948852 eV
energy without entropy = -109.23786962 energy(sigma->0) = -109.22561555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4883830E-02 (-0.7405281E-04)
number of electron 53.9999994 magnetization -0.0135315
augmentation part 2.3019954 magnetization -0.0018140
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 = -6702.80298221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.79649444
PAW double counting = 3948.38086615 -3940.10583086
entropy T*S EENTRO = 0.01836621
eigenvalues EBANDS = -655.54255241
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.22437234 eV
energy without entropy = -109.24273856 energy(sigma->0) = -109.23049442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6739474E-02 (-0.2097199E-04)
number of electron 53.9999994 magnetization -0.0294418
augmentation part 2.3014490 magnetization -0.0185111
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 = -6702.78101915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.78955346
PAW double counting = 3949.95571427 -3941.67976861
entropy T*S EENTRO = 0.01836815
eigenvalues EBANDS = -655.56522628
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.23111182 eV
energy without entropy = -109.24947997 energy(sigma->0) = -109.23723453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7240099E-02 (-0.6545801E-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 1.1979 1.1979 0.9332 0.9332 0.8919 0.8919 1.0559 1.0004
1.0004 0.7240 0.7240 0.7274 0.7274 0.6405 0.6405 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 = -6702.74455799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.78110199
PAW double counting = 3949.47354639 -3941.19774805
entropy T*S EENTRO = 0.01838454
eigenvalues EBANDS = -655.60034513
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.23835192 eV
energy without entropy = -109.25673645 energy(sigma->0) = -109.24448010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5240710E-02 (-0.5455797E-05)
number of electron 53.9999994 magnetization -0.0483632
augmentation part 2.3020750 magnetization -0.0376232
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 = 3948.62220655 -3940.34685330
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) = -109.24972350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.5221084E-02 (-0.4684677E-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 = -6702.73655326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76967322
PAW double counting = 3947.87173340 -3939.59668806
entropy T*S EENTRO = 0.01837792
eigenvalues EBANDS = -655.60662327
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.24881371 eV
energy without entropy = -109.26719163 energy(sigma->0) = -109.25493968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3852744E-02 (-0.2993148E-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 = -6702.77032684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76650010
PAW double counting = 3947.53974501 -3939.26497955
entropy T*S EENTRO = 0.01833986
eigenvalues EBANDS = -655.57321138
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25266646 eV
energy without entropy = -109.27100632 energy(sigma->0) = -109.25877974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1453952E-02 (-0.9328363E-06)
number of electron 53.9999994 magnetization -0.0662819
augmentation part 2.3022099 magnetization -0.0548997
Broyden mixing:
rms(total) = 0.97999E-03 rms(broyden)= 0.97935E-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 = -6702.77603260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76502107
PAW double counting = 3947.18580513 -3938.91125684
entropy T*S EENTRO = 0.01832899
eigenvalues EBANDS = -655.56725249
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) :-0.6519831E-03 (-0.7166420E-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 = -6702.77915022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76430618
PAW double counting = 3946.88784638 -3938.61339753
entropy T*S EENTRO = 0.01832831
eigenvalues EBANDS = -655.56397185
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 (-0.8649549E-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 ) = 0.96504E-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 = -6702.77782488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76358675
PAW double counting = 3946.63702163 -3938.36259940
entropy T*S EENTRO = 0.01833418
eigenvalues EBANDS = -655.56505771
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) :-0.1780399E-03 (-0.1909626E-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)= 0.84923E-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 = -6702.78035750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76345629
PAW double counting = 3946.72976998 -3938.45531177
entropy T*S EENTRO = 0.01833848
eigenvalues EBANDS = -655.56261295
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) :-0.9109431E-04 (-0.1602172E-06)
number of electron 53.9999994 magnetization -0.0685604
augmentation part 2.3023336 magnetization -0.0570569
Broyden mixing:
rms(total) = 0.36497E-03 rms(broyden)= 0.36444E-03
rms(prec ) = 0.37656E-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 = -6702.78515792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76352010
PAW double counting = 3946.92183506 -3938.64732416
entropy T*S EENTRO = 0.01833993
eigenvalues EBANDS = -655.55802159
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) :-0.8064839E-04 (-0.9254100E-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 = 3946.99421965 -3938.71969889
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) :-0.4508287E-04 (-0.2843597E-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 = -6702.78940182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76348525
PAW double counting = 3946.96163063 -3938.68712750
entropy T*S EENTRO = 0.01834033
eigenvalues EBANDS = -655.55386120
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) :-0.2172036E-04 (-0.1727555E-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 = -6702.79042623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76347887
PAW double counting = 3946.97411250 -3938.69960972
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) :-0.1114241E-04 (-0.1920849E-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 0.8748 0.8748 0.8020 0.8020 0.4434 0.4434 0.4405 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 = -6702.79190725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76350091
PAW double counting = 3947.01465822 -3938.74014096
entropy T*S EENTRO = 0.01833963
eigenvalues EBANDS = -655.55141772
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) :-0.5648626E-05 (-0.8538771E-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 = -6702.79117151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76346315
PAW double counting = 3947.00249292 -3938.72797058
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 -5.4349154 -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 = -0.105695766704E+03 energy without entropy= -0.105707631922E+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 = -0.105241664561E+03 energy without entropy= -0.105253496943E+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= -0.105186624946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8764087E-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 = -0.105165974039E+03 energy without entropy= -0.105177844192E+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 = -0.105167230721E+03 energy without entropy= -0.105179043692E+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) :-0.2897091E-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 = -0.105171524312E+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 = -0.105173332377E+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 = -0.105175856169E+03 energy without entropy= -0.105187503171E+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 = -0.105178212091E+03 energy without entropy= -0.105189837257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2301048E-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) :-0.9566670E-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 = -0.105183226322E+03 energy without entropy= -0.105194823726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8364526E-03 (-0.4882081E-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= -0.105195659017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7165633E-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 = -0.105184779338E+03 energy without entropy= -0.105196375199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2424057E-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) :-0.3911664E-03 (-0.9877582E-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 = -0.105185412910E+03 energy without entropy= -0.105197008723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1889876E-03 (-0.2985682E-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 = -0.105185601898E+03 energy without entropy= -0.105197197709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2313911E-03 (-0.2383494E-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 = -0.105185833289E+03 energy without entropy= -0.105197429100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2039679E-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 (-0.5738531E-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= -0.105197747070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1691143E-03 (-0.8731802E-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) :-0.8070136E-04 (-0.3936057E-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= -0.105197996886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4877531E-04 (-0.1558538E-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 = -0.105186449850E+03 energy without entropy= -0.105198045661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5470802E-04 (-0.1950538E-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 1.8379 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= -0.105198100369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1279834E-04 (-0.5168647E-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 = -0.105186517357E+03 energy without entropy= -0.105198113168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1038564E-04 (-0.3497381E-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 = -0.105186527742E+03 energy without entropy= -0.105198123553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6776744E-05 (-0.1555453E-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 13.6078239 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 0.166E-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 0.570E-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 -.142E-12 0.227E-12 -.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 = -105.1865345192 eV
energy without entropy= -105.1981303300 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 = -0.110637443717E+03 energy without entropy= -0.110649040054E+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 = -0.110793151984E+03 energy without entropy= -0.110804747833E+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 = -0.110608768149E+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 = -0.110593668192E+03 energy without entropy= -0.110605264011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4023990E-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 = -0.110594070591E+03 energy without entropy= -0.110605666405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5952096E-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) :-0.8579971E-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) :-0.7101873E-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 = -0.110596233985E+03 energy without entropy= -0.110607829797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8280740E-03 (-0.1129145E-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 = -0.110597062059E+03 energy without entropy= -0.110608657871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9285356E-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) :-0.6375676E-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= -0.110610223974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3144313E-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) :-0.1982744E-03 (-0.6655328E-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) :-0.1632463E-03 (-0.9564910E-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) :-0.6629629E-04 (-0.1772806E-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) :-0.5173874E-04 (-0.1113279E-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) :-0.2911912E-04 (-0.6913741E-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) :-0.1162206E-04 (-0.2235599E-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) :-0.9985949E-05 (-0.1385293E-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
8.108 -3.967 -1.456 -1.582 -0.358 0.572 0.597 0.142
-3.967 2.236 1.061 0.991 0.248 -0.368 -0.320 -0.088
-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
0.597 -0.320 0.211 -0.545 0.152 -0.064 0.157 -0.053
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
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 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 0.000E+00 -.284E-13 -.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= -0.111149849832E+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 = -0.111530319619E+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 = -0.111442404272E+03 energy without entropy= -0.111454000083E+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= -0.111432555528E+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) : 0.5120364E-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) :-0.1206393E-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) :-0.6914413E-03 (-0.6462284E-04)
number of electron 54.0000008 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 = -0.111416287013E+03 energy without entropy= -0.111427882824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8685020E-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 = -0.111417155515E+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 = -0.111418528805E+03 energy without entropy= -0.111430124616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1252603E-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) :-0.5334859E-03 (-0.6969307E-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 (-0.9788345E-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= -0.111432242864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4629603E-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 = -0.111421110013E+03 energy without entropy= -0.111432705825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8177132E-04 (-0.1768909E-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 = -0.111421191784E+03 energy without entropy= -0.111432787596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1878652E-03 (-0.8052474E-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= -0.111432975461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4659358E-04 (-0.1601729E-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 = -0.111421426243E+03 energy without entropy= -0.111433022055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4221913E-04 (-0.1117793E-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 = -0.111421468462E+03 energy without entropy= -0.111433064274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3222729E-04 (-0.6509951E-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 = -0.111421500690E+03 energy without entropy= -0.111433096501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1135482E-04 (-0.2150755E-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= -0.111433107856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1243535E-04 (-0.1847787E-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= -0.111433120291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4795763E-05 (-0.7709570E-08)
number of electron 54.0000009 magnetization -0.0000005
augmentation part 2.5233622 magnetization -0.0000006
free energy = -0.111421529276E+03 energy without entropy= -0.111433125087E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -2.3742168 -1.8679145 -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 -.568E-13 0.000E+00 0.142E-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 -1.834090 -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 -0.320958
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 = -111.4215292756 eV
energy without entropy= -111.4331250872 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= -0.111549653032E+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) : 0.1458671E-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= -0.111562367903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1194379E-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 = -0.111550784036E+03 energy without entropy= -0.111562379847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6911660E-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) :-0.1620112E-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) :-0.2203888E-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 = -0.111551235553E+03 energy without entropy= -0.111562831364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2594230E-03 (-0.5137938E-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 = -0.111551494976E+03 energy without entropy= -0.111563090787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2255511E-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) :-0.1485590E-03 (-0.1234774E-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 = -0.111551869086E+03 energy without entropy= -0.111563464897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1300321E-03 (-0.8304916E-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= -0.111563594929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6883837E-04 (-0.4931396E-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 = -0.111552067956E+03 energy without entropy= -0.111563663767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3795319E-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) :-0.2881623E-04 (-0.1595092E-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) :-0.1305690E-04 (-0.6587264E-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= -0.111563743594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9561519E-05 (-0.3264988E-07)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4936853 magnetization -0.0000001
free energy = -0.111552157344E+03 energy without entropy= -0.111563753155E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -.748E-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 0.568E-13 0.000E+00 0.142E-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 = -111.5521573443 eV
energy without entropy= -111.5637531552 energy(sigma->0) = -111.55602261
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 = -0.112484687888E+03 energy without entropy= -0.112497722537E+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) : 0.1329273E-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) :-0.1178528E-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 = -0.112476598248E+03 energy without entropy= -0.112488727142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1889164E-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) :-0.5759313E-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 = -0.112477363095E+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 = -0.112477785222E+03 energy without entropy= -0.112489825363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6821143E-03 (-0.8749188E-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 = -0.112478467337E+03 energy without entropy= -0.112490493779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6942695E-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 = -0.112479161606E+03 energy without entropy= -0.112491173279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3998722E-03 (-0.6574674E-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 = -0.112479561479E+03 energy without entropy= -0.112491565277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2013287E-03 (-0.9179564E-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) :-0.1384793E-03 (-0.6109838E-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 = -0.112479901287E+03 energy without entropy= -0.112491906122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7759692E-04 (-0.4321542E-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) :-0.3298098E-04 (-0.1546586E-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= -0.112492016756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3171624E-04 (-0.1086494E-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 = -0.112480043581E+03 energy without entropy= -0.112492048168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1373587E-04 (-0.4522240E-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 = -0.112480057317E+03 energy without entropy= -0.112492061916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1095233E-04 (-0.2287158E-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= -0.112492073098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5102228E-05 (-0.1096574E-07)
number of electron 54.0000002 magnetization 0.0000000
augmentation part 2.4669104 magnetization -0.0000002
free energy = -0.112480073371E+03 energy without entropy= -0.112492078262E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 2.1673147 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 0.271E-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 0.568E-13 -.284E-13 -.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 = -112.4800733711 eV
energy without entropy= -112.4920782615 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 = -0.112492764152E+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 = -0.112495321400E+03 energy without entropy= -0.112508773784E+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= -0.112508220696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1448502E-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= -0.112507853686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2841801E-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) : 0.2181235E-05 (-0.7326400E-05)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4620067 magnetization 0.0000000
free energy = -0.112494742126E+03 energy without entropy= -0.112507837854E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -0.0891509
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 -.142E-12 -.114E-12 0.497E-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 = -112.4947421264 eV
energy without entropy= -112.5078378541 energy(sigma->0) = -112.49910737
d Force = 0.1492459E-01[ 0.958E-03, 0.289E-01] d Energy = 0.1466876E-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 = -0.112630225401E+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= -0.112617829980E+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) :-0.6339752E-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) :-0.2048644E-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) :-0.3148424E-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) :-0.2936439E-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 = -0.112604126653E+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) :-0.3878914E-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) :-0.2502683E-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) :-0.1174185E-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) :-0.1092469E-03 (-0.8092785E-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 = -0.112605298847E+03 energy without entropy= -0.112616963385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5870222E-04 (-0.2537533E-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) :-0.4738859E-04 (-0.2208935E-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) :-0.2383987E-04 (-0.9315026E-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 2.4991 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 = -0.112605428778E+03 energy without entropy= -0.112617093374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1604933E-04 (-0.5811150E-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 = -0.112605444827E+03 energy without entropy= -0.112617109482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7932673E-05 (-0.2166559E-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 0.9436129 3.9002076 -2.2394288 -1.0149997 0.6817671 -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 0.142E-12 0.853E-13 0.000E+00 -.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 = -112.6054527601 eV
energy without entropy= -112.6171175991 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 = -0.112741729547E+03 energy without entropy= -0.112753342592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.3764379E-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 = -0.112737965169E+03 energy without entropy= -0.112749575186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8403317E-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) :-0.6693758E-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) :-0.3159036E-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) :-0.3698046E-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) :-0.5134266E-04 (-0.7034981E-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= -0.112748857233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.6859915E-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 = -0.112737320044E+03 energy without entropy= -0.112748925782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8110421E-04 (-0.6448303E-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) :-0.5482805E-04 (-0.3783555E-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= -0.112749061698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4137247E-04 (-0.2976166E-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= -0.112749103015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2430841E-04 (-0.1596953E-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 = -0.112737521657E+03 energy without entropy= -0.112749127321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1718563E-04 (-0.9633013E-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) :-0.9437975E-05 (-0.4596289E-07)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4490936 magnetization 0.0000001
free energy = -0.112737548280E+03 energy without entropy= -0.112749153964E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 1.8853198 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 0.763E-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 -.114E-12 -.853E-13 0.568E-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 = -112.7375482803 eV
energy without entropy= -112.7491539643 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 = -0.112886761230E+03 energy without entropy= -0.112898797633E+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 = -0.112932950367E+03 energy without entropy= -0.112944866502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6227469E-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) :-0.1349728E-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 = -0.112927019533E+03 energy without entropy= -0.112938788216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4234884E-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) :-0.7497359E-04 (-0.5807067E-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) :-0.9434400E-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) :-0.1114194E-03 (-0.1590672E-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= -0.112939119274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1748321E-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 = -0.112927517451E+03 energy without entropy= -0.112939297318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7768700E-04 (-0.8940134E-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 = -0.112927595138E+03 energy without entropy= -0.112939375059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4207513E-04 (-0.2555533E-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 = -0.112927637213E+03 energy without entropy= -0.112939416929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.5542747E-04 (-0.2910213E-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) :-0.3283651E-04 (-0.2071800E-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 = -0.112927725477E+03 energy without entropy= -0.112939505310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1264419E-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 2.1261 1.7004 1.3905 1.3905 1.3797 0.9736 0.9736 1.0253
1.0253 0.8527 0.8527 0.6173
free energy = -0.112927738121E+03 energy without entropy= -0.112939518061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1851357E-04 (-0.7795717E-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 0.9192 0.9192 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) :-0.1189451E-04 (-0.4688835E-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) :-0.4331989E-05 (-0.1860685E-07)
number of electron 54.0000070 magnetization -0.0000001
augmentation part 2.4409676 magnetization 0.0000000
free energy = -0.112927772861E+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 0.594E-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 0.284E-13 0.568E-13 -.711E-14 -.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 = -112.9277728609 eV
energy without entropy= -112.9395530474 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 =0.03962883
next E = -112.942171 (d E = -0.20462)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9043791E-02 (-0.2946729E+00)
number of electron 54.0000043 magnetization -0.0000001
augmentation part 2.4368802 magnetization -0.0000001
free energy = -0.112936812320E+03 energy without entropy= -0.112949056455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5835762E-02 (-0.8041710E-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) : 0.7203912E-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 = -0.112941927690E+03 energy without entropy= -0.112954005368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6606071E-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) :-0.2570922E-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) :-0.3621343E-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 -0.7155657 -0.3447490 -3.4707933 -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 0.000E+00 -.568E-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 = -112.9420230817 eV
energy without entropy= -112.9541034656 energy(sigma->0) = -112.94604988
d Force = 0.1443844E-01[ 0.273E-04, 0.288E-01] d Energy = 0.1425022E-01 0.188E-03
d Force = 0.9910918E+01[ 0.988E+01, 0.994E+01] d Ewald = 0.9910968E+01-0.501E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1232306E+00 (-0.9935803E+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 = -0.113082859633E+03 energy without entropy= -0.113095139234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1989715E-02 (-0.8936031E-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 = -0.113080869919E+03 energy without entropy= -0.113093155383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3074180E-03 (-0.5442041E-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 = -0.113081177337E+03 energy without entropy= -0.113093363149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6498910E-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 = -0.113081242326E+03 energy without entropy= -0.113093447904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3768400E-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 = -0.113081280010E+03 energy without entropy= -0.113093496529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3353495E-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 = -0.113081313545E+03 energy without entropy= -0.113093525953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5130289E-04 (-0.1217732E-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 = -0.113081364848E+03 energy without entropy= -0.113093575006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3522952E-04 (-0.6529979E-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 = -0.113081400077E+03 energy without entropy= -0.113093610226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4260396E-04 (-0.3121834E-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 = -0.113081442681E+03 energy without entropy= -0.113093651169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3590471E-04 (-0.2705877E-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 = -0.113081478586E+03 energy without entropy= -0.113093685986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2238220E-04 (-0.1168953E-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 = -0.113081500968E+03 energy without entropy= -0.113093708723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2437148E-04 (-0.1438373E-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 = -0.113081525339E+03 energy without entropy= -0.113093733339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8270622E-05 (-0.5027388E-07)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4345338 magnetization 0.0000000
free energy = -0.113081533610E+03 energy without entropy= -0.113093741199E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -2.2191955 -1.0742831 -3.1587382 -2.4786413 -1.0727641 -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 -.122E-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 0.114E-12 0.142E-13 0.568E-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 -0.270745 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 = -113.0815336101 eV
energy without entropy= -113.0937411985 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 = -0.113109088951E+03 energy without entropy= -0.113121145882E+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 = -0.113121773790E+03 energy without entropy= -0.113134064720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1420233E-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= -0.113132638003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2624175E-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) :-0.2053402E-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 = -0.113120636509E+03 energy without entropy= -0.113132854896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2103951E-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 = -0.113120657548E+03 energy without entropy= -0.113132884105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1702621E-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 = -0.113120674575E+03 energy without entropy= -0.113132897977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3004655E-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) :-0.1986058E-04 (-0.4526970E-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) :-0.2418337E-04 (-0.2557149E-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= -0.113132967652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2611212E-04 (-0.2044399E-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 = -0.113120774777E+03 energy without entropy= -0.113132992077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1241901E-04 (-0.1042931E-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 = -0.113120787196E+03 energy without entropy= -0.113133004317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9979016E-05 (-0.5228381E-07)
number of electron 53.9999984 magnetization 0.0000000
augmentation part 2.4313120 magnetization -0.0000002
free energy = -0.113120797175E+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 -3.3953018 -1.6343074 -2.8718715 -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 0.568E-13 0.000E+00 0.284E-13 -.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 = -113.1207971753 eV
energy without entropy= -113.1330145636 energy(sigma->0) = -113.12486964
d Force = 0.3960054E-01[ 0.325E-02, 0.759E-01] d Energy = 0.3926357E-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 (-0.5726299E+00)
number of electron 54.0000020 magnetization 0.0000001
augmentation part 2.4326381 magnetization -0.0000001
free energy = -0.113237290650E+03 energy without entropy= -0.113249214157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5848824E-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 = -0.113243139474E+03 energy without entropy= -0.113255147602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1111287E-02 (-0.5420630E-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 = -0.113242028187E+03 energy without entropy= -0.113254054836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2553703E-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 = -0.113242283557E+03 energy without entropy= -0.113254253247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.7236865E-04 (-0.6469342E-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 = -0.113242211189E+03 energy without entropy= -0.113254182572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9625743E-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 = -0.113242201563E+03 energy without entropy= -0.113254170428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4179203E-05 (-0.4300365E-05)
number of electron 54.0000020 magnetization 0.0000001
augmentation part 2.4309666 magnetization 0.0000000
free energy = -0.113242205742E+03 energy without entropy= -0.113254165015E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 3072.28226 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 -2.3637716 -2.7740799 -1.9104731 -1.0632599 0.0082785
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 -.114E-12 0.711E-13 0.000E+00 -.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 = -113.2422057420 eV
energy without entropy= -113.2541650150 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 = 0.1339773E+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) :-0.8010169E-01 (-0.5122546E+01)
number of electron 54.0000030 magnetization 0.0000001
augmentation part 2.4313949 magnetization 0.0000000
free energy = -0.113322303250E+03 energy without entropy= -0.113334188710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5862146E-01 (-0.9682669E-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 = -0.113380924709E+03 energy without entropy= -0.113393514285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.1211380E-01 (-0.4710351E-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 = -0.113368810906E+03 energy without entropy= -0.113382244093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6026476E-03 (-0.3159733E-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 = -0.113369413554E+03 energy without entropy= -0.113382791852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.4244863E-03 (-0.5927394E-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 = -0.113368989067E+03 energy without entropy= -0.113382523025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2829764E-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 = -0.113369017365E+03 energy without entropy= -0.113382611642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7191902E-04 (-0.4474851E-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 = -0.113369089284E+03 energy without entropy= -0.113382642903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1875333E-03 (-0.8277659E-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 = -0.113369276817E+03 energy without entropy= -0.113382907336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1958475E-03 (-0.4566744E-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 = -0.113369472665E+03 energy without entropy= -0.113383155592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3625932E-03 (-0.5105195E-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 = -0.113369835258E+03 energy without entropy= -0.113383563398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2569088E-03 (-0.3270236E-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 = -0.113370092167E+03 energy without entropy= -0.113383862336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1721011E-03 (-0.1196349E-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 = -0.113370264268E+03 energy without entropy= -0.113384051273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9135121E-04 (-0.7042349E-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 = -0.113370355619E+03 energy without entropy= -0.113384138880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8603552E-04 (-0.4946372E-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 = -0.113370441655E+03 energy without entropy= -0.113384222683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4805294E-04 (-0.3073247E-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 = -0.113370489708E+03 energy without entropy= -0.113384272736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2094408E-04 (-0.1034852E-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 = -0.113370510652E+03 energy without entropy= -0.113384295795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2227140E-04 (-0.7883771E-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 = -0.113370532923E+03 energy without entropy= -0.113384316720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9691351E-05 (-0.3562472E-07)
number of electron 54.0000030 magnetization -0.0000001
augmentation part 2.4291140 magnetization 0.0000001
free energy = -0.113370542614E+03 energy without entropy= -0.113384324741E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 99.68405 -532.76742 -383.09658
E(xc) -214.67152 -214.51287 -215.78746 0.19970 -0.30111 0.00760
Local -4196.61803 -6166.20632 -2601.22642 -251.02931 1207.76404 853.17848
n-local -88.96661 -89.41418 -100.03096 1.68941 -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 -1.6064408 -4.1263928 -2.5335012 -1.7335217 -1.2557736 0.3182760
in kB -0.2144836 -0.5509344 -0.3382598 -0.2314508 -0.1676643 0.0424945
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 0.142E-13 -.355E-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 -0.969985 -0.246069 0.587914
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 -1.102433 -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 = -113.3705426143 eV
energy without entropy= -113.3843247405 energy(sigma->0) = -113.37513666
d Force = 0.1287506E+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) :-0.8373656E-01 (-0.6772250E+00)
number of electron 54.0000027 magnetization -0.0000001
augmentation part 2.4313529 magnetization -0.0000000
free energy = -0.113454269481E+03 energy without entropy= -0.113468088954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7834271E-02 (-0.1164418E-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 = -0.113462103752E+03 energy without entropy= -0.113475880487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1009836E-02 (-0.5737883E-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 = -0.113461093916E+03 energy without entropy= -0.113474750447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1985639E-03 (-0.1729565E-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 = -0.113461292480E+03 energy without entropy= -0.113475262833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5252667E-04 (-0.3982649E-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 = -0.113461345007E+03 energy without entropy= -0.113475296549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2049046E-07 (-0.8796508E-05)
number of electron 54.0000027 magnetization -0.0000001
augmentation part 2.4315188 magnetization -0.0000000
free energy = -0.113461345027E+03 energy without entropy= -0.113475182964E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -4190.98227 -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 -1.9483998 -4.3865817 -2.5011946 -1.7591669 -1.2233961 0.5867306
in kB -0.2601402 -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 -.284E-13 0.142E-12 0.142E-13 -.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 -0.775990 -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 -0.179464
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 = -113.4613450270 eV
energy without entropy= -113.4751829640 energy(sigma->0) = -113.46595767
d Force = 0.9102188E-01[ 0.742E-01, 0.108E+00] d Energy = 0.9080241E-01 0.219E-03
d Force = 0.9024809E+01[ 0.912E+01, 0.893E+01] d Ewald = 0.9024423E+01 0.386E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.090802 1 .order -0.091022 -0.107871 -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 =0.13022907
next E = -113.552488 (d E = -0.18195)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3392456E-01 (-0.4397039E+01)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4334833 magnetization -0.0000001
free energy = -0.113495269567E+03 energy without entropy= -0.113508903988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5518604E-01 (-0.7812219E-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 = -0.113550455608E+03 energy without entropy= -0.113564208955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7969327E-02 (-0.3699716E-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 = -0.113542486281E+03 energy without entropy= -0.113555947769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1215502E-03 (-0.1083698E-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 = -0.113542607831E+03 energy without entropy= -0.113556710745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4876155E-03 (-0.2837361E-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 = -0.113543095447E+03 energy without entropy= -0.113557208385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7798643E-05 (-0.5595020E-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 = -0.113543103245E+03 energy without entropy= -0.113556932751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7481333E-04 (-0.1166733E-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 = -0.113543178059E+03 energy without entropy= -0.113557045010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1066037E-03 (-0.5985454E-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 = -0.113543284662E+03 energy without entropy= -0.113557192083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9547580E-04 (-0.1537551E-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 = -0.113543380138E+03 energy without entropy= -0.113557259961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1108807E-03 (-0.9677063E-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 = -0.113543491019E+03 energy without entropy= -0.113557355535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1211103E-03 (-0.8033456E-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 = -0.113543612129E+03 energy without entropy= -0.113557472302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1206682E-03 (-0.1462494E-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 = -0.113543732797E+03 energy without entropy= -0.113557588854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3767590E-04 (-0.4508786E-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 = -0.113543770473E+03 energy without entropy= -0.113557621117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1316547E-04 (-0.8132203E-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 = -0.113543783639E+03 energy without entropy= -0.113557634597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1931964E-04 (-0.5292317E-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 = -0.113543802958E+03 energy without entropy= -0.113557654580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2490490E-04 (-0.9629598E-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 = -0.113543827863E+03 energy without entropy= -0.113557677826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5169921E-05 (-0.2049377E-07)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4364175 magnetization 0.0000000
free energy = -0.113543833033E+03 energy without entropy= -0.113557682619E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 2519.76809 545.89113 135.41875 -679.49750 -466.77388
Hartree 2046.93591 3023.24314 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 -6102.98892 -2618.45906 -216.10125 1220.12135 847.59884
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 -2.7082734 -4.9958103 -2.4557010 -1.8956035 -1.2039154 1.1494966
in kB -0.3615945 -0.6670145 -0.3278724 -0.2530911 -0.1607405 0.1534748
external PRESSURE = -0.4521605 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.568E-13 0.171E-12 0.284E-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 -0.238253 -0.055354 -0.038497
6.59691 11.39064 9.22243 0.469161 0.823013 0.632360
7.13730 12.57944 9.60092 -0.699959 -0.690226 -0.380472
4.73366 7.86668 11.43892 0.844357 0.351551 -0.461690
9.03083 10.21671 9.77549 -0.562795 0.091243 -0.055857
4.09695 11.37831 10.36255 0.303451 0.374737 -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 0.169087 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 -0.225599
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 -0.147825
4.41404 12.06407 9.56409 -0.160105 -0.039474 -0.118569
6.00797 8.18953 10.83013 0.182412 0.394409 0.199419
8.00936 9.21259 10.01543 -0.173352 0.695080 0.313456
4.68231 10.08004 10.23116 0.196684 0.572274 0.374546
-----------------------------------------------------------------------------------
total drift: -0.010316 -0.022925 -0.026766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.5438330332 eV
energy without entropy= -113.5576826195 energy(sigma->0) = -113.54844956
d Force = 0.8356515E-01[-0.225E-01, 0.190E+00] d Energy = 0.8248801E-01 0.108E-02
d Force = 0.2394686E+02[ 0.246E+02, 0.233E+02] d Ewald = 0.2394113E+02 0.574E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6744351E-01 (-0.9990764E+00)
number of electron 54.0000019 magnetization 0.0000000
augmentation part 2.4398574 magnetization -0.0000001
free energy = -0.113611271369E+03 energy without entropy= -0.113624532078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1635323E-01 (-0.2316714E-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 = -0.113627624600E+03 energy without entropy= -0.113640415248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1983688E-02 (-0.1022935E-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 = -0.113625640912E+03 energy without entropy= -0.113638399867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1919656E-03 (-0.4214028E-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 = -0.113625832878E+03 energy without entropy= -0.113638703819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2928604E-04 (-0.8285924E-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 = -0.113625862164E+03 energy without entropy= -0.113638627299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5651798E-05 (-0.1965414E-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 = -0.113625856512E+03 energy without entropy= -0.113638572652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1940899E-05 (-0.3474922E-05)
number of electron 54.0000019 magnetization -0.0000000
augmentation part 2.4430943 magnetization 0.0000000
free energy = -0.113625858453E+03 energy without entropy= -0.113638603544E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 2517.69076 547.11539 132.07330 -682.55212 -468.56501
Hartree 2048.49883 3020.05902 1494.87494 84.44193 -544.55200 -382.12368
E(xc) -214.62180 -214.44226 -215.66788 0.17769 -0.26521 0.00513
Local -4181.41926 -6097.10208 -2623.17889 -208.60360 1227.87023 848.81458
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 2.39617 5.88760
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3664409 -3.7929678 -3.2572825 -0.7840910 -0.4017780 0.6768599
in kB -0.4494696 -0.5064172 -0.4348954 -0.1046877 -0.0536433 0.0903708
external PRESSURE = -0.4635941 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.056797 0.276583 -0.191166
6.60274 11.40933 9.21356 -0.224841 -0.336831 0.094238
7.12954 12.57604 9.59157 -0.042145 0.825305 0.174861
4.74511 7.86753 11.43707 0.418048 -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 0.337152 -0.254967 0.004665
7.05108 13.45626 8.94217 -0.125114 -0.002807 -0.081366
7.58637 12.83973 10.55791 0.131285 -0.520365 -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 0.039278 -0.183606 0.072728
4.36657 11.91187 11.30159 -0.041549 -0.402966 -0.078841
4.39680 12.06556 9.56260 -0.129533 0.009833 -0.151136
6.01557 8.20146 10.83449 0.021412 0.276218 0.237556
8.00328 9.22420 10.02405 -0.321497 0.464254 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 = -113.6258584530 eV
energy without entropy= -113.6386035437 energy(sigma->0) = -113.63010682
d Force = 0.8208801E-01[ 0.322E-01, 0.132E+00] d Energy = 0.8202542E-01 0.626E-04
d Force =-0.2080467E+01[-0.210E+01,-0.206E+01] d Ewald =-0.2080660E+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 =0.03892458
next E = -113.631121 (d E = -0.08729)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3650816E-02 (-0.1041945E+00)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4444871 magnetization -0.0000000
free energy = -0.113629507328E+03 energy without entropy= -0.113642092584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1664720E-02 (-0.2446719E-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 = -0.113631172048E+03 energy without entropy= -0.113643634103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.2039882E-03 (-0.9683677E-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 = -0.113630968059E+03 energy without entropy= -0.113643417489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3248999E-04 (-0.4462740E-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 = -0.113631000549E+03 energy without entropy= -0.113643481001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1373883E-04 (-0.8719783E-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 = -0.113631014288E+03 energy without entropy= -0.113643463630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1405895E-04 (-0.2455979E-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 = -0.113631028347E+03 energy without entropy= -0.113643461458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1229071E-04 (-0.3965844E-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 = -0.113631040638E+03 energy without entropy= -0.113643481126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2114292E-04 (-0.3856824E-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 = -0.113631061781E+03 energy without entropy= -0.113643502282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1351115E-04 (-0.1133460E-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 = -0.113631075292E+03 energy without entropy= -0.113643508806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2418932E-04 (-0.1912732E-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 = -0.113631099481E+03 energy without entropy= -0.113643525159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1624488E-04 (-0.1476340E-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 = -0.113631115726E+03 energy without entropy= -0.113643540157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9758910E-05 (-0.7935934E-07)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4455891 magnetization -0.0000001
free energy = -0.113631125485E+03 energy without entropy= -0.113643550545E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 2516.97624 547.53143 130.93913 -683.52038 -469.12722
Hartree 2049.00708 3019.01528 1495.82627 83.24313 -545.86722 -382.10176
E(xc) -214.61598 -214.43811 -215.66091 0.17908 -0.26594 0.00444
Local -4182.92070 -6095.12787 -2624.74501 -206.10288 1230.33837 849.21328
n-local -88.32537 -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 -9.44027 2.48444 5.85725
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5447549 -3.3720074 -3.4958669 -0.4198896 -0.1454291 0.5407360
in kB -0.4732772 -0.4502128 -0.4667499 -0.0560615 -0.0194169 0.0721962
external PRESSURE = -0.4634133 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.284E-13 0.995E-13 0.711E-14 -.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 0.158481 0.386734 -0.239821
6.60463 11.41537 9.21070 -0.459968 -0.741496 -0.093914
7.12704 12.57494 9.58855 0.180061 1.340994 0.363305
4.74881 7.86781 11.43647 0.284574 -0.154357 -0.445233
9.02988 10.19852 9.78108 0.298054 -0.165795 -0.207345
4.09351 11.37841 10.36372 -0.406253 0.581118 -0.055908
6.01035 11.48680 8.27530 0.385866 -0.285536 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 -0.094638 0.073206
4.40263 8.59051 12.18808 0.199503 0.067511 0.028465
3.99674 7.82288 10.65073 -0.399528 -0.084659 -0.119297
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 -0.032897 0.230681 0.250574
8.00131 9.22795 10.02684 -0.374052 0.387382 0.360982
4.69414 10.10509 10.23794 0.106044 0.065749 0.400131
-----------------------------------------------------------------------------------
total drift: -0.008435 -0.015716 -0.036037
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.6311254850 eV
energy without entropy= -113.6435505449 energy(sigma->0) = -113.63526717
d Force = 0.5142374E-02[-0.115E-03, 0.104E-01] d Energy = 0.5267032E-02-0.125E-03
d Force =-0.6810751E+00[-0.683E+00,-0.679E+00] d Ewald =-0.6810817E+00 0.652E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5720946E-01 (-0.9540225E+00)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4469328 magnetization 0.0000001
free energy = -0.113688325189E+03 energy without entropy= -0.113701168481E+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 = -0.113704206398E+03 energy without entropy= -0.113717001470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1451305E-02 (-0.6290685E-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 = -0.113702755093E+03 energy without entropy= -0.113715768055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3721224E-03 (-0.4215169E-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 = -0.113703127216E+03 energy without entropy= -0.113716188186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4482276E-04 (-0.8110683E-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 = -0.113703172039E+03 energy without entropy= -0.113716080227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2904257E-04 (-0.1887042E-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 = -0.113703201081E+03 energy without entropy= -0.113716087629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1145766E-04 (-0.2640320E-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 = -0.113703212539E+03 energy without entropy= -0.113716140183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2445551E-04 (-0.8321758E-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 = -0.113703236994E+03 energy without entropy= -0.113716168578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1961875E-04 (-0.2228962E-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 = -0.113703256613E+03 energy without entropy= -0.113716181198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2129072E-04 (-0.2279852E-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 = -0.113703277904E+03 energy without entropy= -0.113716197502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1694672E-04 (-0.1033545E-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 = -0.113703294851E+03 energy without entropy= -0.113716216604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2209067E-04 (-0.1561072E-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 = -0.113703316941E+03 energy without entropy= -0.113716241864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9641202E-05 (-0.6327541E-07)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4481851 magnetization 0.0000002
free energy = -0.113703326582E+03 energy without entropy= -0.113716251230E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 2505.48408 551.47513 126.37449 -692.53924 -470.19837
Hartree 2049.94330 3015.35090 1497.40946 80.69863 -550.08153 -381.83829
E(xc) -214.56465 -214.42248 -215.60094 0.18504 -0.28729 -0.00100
Local -4189.25733 -6081.85303 -2629.79787 -199.34102 1242.48678 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 3.42477 5.81800
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5697674 -4.3027247 -3.6465153 -0.4911994 -0.3397970 0.1870920
in kB -0.4766167 -0.5744773 -0.4868637 -0.0655824 -0.0453679 0.0249795
external PRESSURE = -0.5126526 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.397E-05 0.775E-03 -.300E-03
-----------------------------------------------------------------------------------------------
0.130E+02 -.634E+02 0.739E+01 0.284E-13 0.128E-12 0.142E-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 0.146548 0.408775 -0.175141
6.60108 11.41614 9.20295 -0.019913 0.198925 0.135752
7.12460 12.59479 9.58803 -0.239602 0.124013 0.050456
4.76152 7.86584 11.42780 -0.257217 -0.268328 -0.135555
9.03432 10.18618 9.78060 0.350942 -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 0.085422 -0.091356
7.57595 12.84375 10.55761 0.167044 -0.432344 -0.096581
4.85669 6.86492 11.89459 0.207040 0.226860 -0.130180
4.40341 8.58549 12.19489 0.290999 -0.144622 -0.225136
3.98736 7.81503 10.64355 -0.024322 -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 0.090790
2.98478 11.26435 10.33531 0.206515 -0.143805 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 0.001320 0.208147 0.102013
7.99086 9.24247 10.03885 -0.260893 0.216105 0.311934
4.70215 10.11940 10.24815 -0.035621 0.014822 0.374343
-----------------------------------------------------------------------------------
total drift: -0.012729 -0.019374 -0.035201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.7033265825 eV
energy without entropy= -113.7162512298 energy(sigma->0) = -113.70763480
d Force = 0.7240655E-01[ 0.423E-01, 0.102E+00] d Energy = 0.7220110E-01 0.205E-03
d Force = 0.1101453E+01[ 0.122E+01, 0.979E+00] d Ewald = 0.1100557E+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) :-0.7493342E-02 (-0.5071700E+00)
number of electron 53.9999933 magnetization -0.0000000
augmentation part 2.4490049 magnetization 0.0000001
free energy = -0.113710810283E+03 energy without entropy= -0.113724271336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8317622E-02 (-0.1119885E-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 = -0.113719127905E+03 energy without entropy= -0.113732562265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7030345E-03 (-0.3229616E-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 = -0.113718424870E+03 energy without entropy= -0.113732079240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2383234E-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 = -0.113718663194E+03 energy without entropy= -0.113732393253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2055008E-04 (-0.4469775E-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 = -0.113718683744E+03 energy without entropy= -0.113732269773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1775147E-04 (-0.1134993E-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 = -0.113718701495E+03 energy without entropy= -0.113732253252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6472158E-05 (-0.1203151E-05)
number of electron 53.9999933 magnetization -0.0000001
augmentation part 2.4498105 magnetization -0.0000000
free energy = -0.113718707967E+03 energy without entropy= -0.113732302946E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -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 1587.32494 2497.02837 554.46175 122.94066 -698.99202 -470.90820
Hartree 2050.48014 3012.57303 1498.60769 78.79129 -553.05784 -381.62848
E(xc) -214.52411 -214.40774 -215.55347 0.18944 -0.30294 -0.00497
Local -4193.54572 -6071.94323 -2633.63860 -194.24847 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 -8.68914 4.12851 5.78971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5664026 -4.9418707 -3.7173933 -0.5318040 -0.4772878 -0.0550249
in kB -0.4761674 -0.6598128 -0.4963269 -0.0710037 -0.0637250 -0.0073466
external PRESSURE = -0.5441024 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.456E-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 0.000E+00 -.853E-13 -.107E-13 -.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 0.142462 0.414476 -0.125720
6.59849 11.41670 9.19730 0.267206 0.833452 0.277172
7.12282 12.60927 9.58766 -0.519673 -0.706300 -0.160175
4.77080 7.86441 11.42147 -0.645025 -0.346903 0.097005
9.03755 10.17717 9.78025 0.391289 0.018801 -0.139772
4.07873 11.39516 10.36318 -0.471503 0.031526 -0.079839
6.02335 11.51416 8.25684 0.279852 -0.340713 -0.002336
7.04189 13.47397 8.93170 -0.113745 0.216229 -0.144748
7.57109 12.84359 10.55650 0.223924 -0.337822 0.019632
4.86692 6.85723 11.89665 0.193450 0.444994 -0.272676
4.40398 8.58183 12.19986 0.355313 -0.288406 -0.402107
3.98052 7.80930 10.63832 0.239720 -0.038865 0.322484
10.02815 9.67083 9.77422 -0.509987 -0.173988 0.111922
8.89286 10.66664 8.81068 0.144300 0.011340 -0.146861
9.06323 10.97989 10.53315 0.132524 -0.077653 0.054959
2.97890 11.25799 10.34009 0.243110 -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 0.027389 0.193722 -0.008100
7.98323 9.25307 10.04761 -0.167544 0.103071 0.274329
4.70799 10.12985 10.25559 -0.143220 -0.014996 0.356278
-----------------------------------------------------------------------------------
total drift: -0.009535 -0.011442 -0.037691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.7187079674 eV
energy without entropy= -113.7323029464 energy(sigma->0) = -113.72323963
d Force = 0.1554934E-01[ 0.220E-03, 0.309E-01] d Energy = 0.1538138E-01 0.168E-03
d Force = 0.9604609E+00[ 0.103E+01, 0.893E+00] d Ewald = 0.9601305E+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 = -0.113766258824E+03 energy without entropy= -0.113782238335E+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 = -0.113787073789E+03 energy without entropy= -0.113803907599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1299744E-02 (-0.7427915E-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 = -0.113785774045E+03 energy without entropy= -0.113803209827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1777080E-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 = -0.113785951753E+03 energy without entropy= -0.113804679712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1473992E-04 (-0.1502912E-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 = -0.113785966493E+03 energy without entropy= -0.113805222868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2068649E-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 = -0.113785945806E+03 energy without entropy= -0.113805629092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7379910E-05 (-0.6424516E-05)
number of electron 53.9999930 magnetization -0.0000001
augmentation part 2.4508445 magnetization -0.0000000
free energy = -0.113785938426E+03 energy without entropy= -0.113805989062E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 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 1594.98995 2487.15780 555.38687 118.69216 -705.78521 -468.66945
Hartree 2053.37509 3008.62560 1499.31207 76.56292 -557.87751 -381.32811
E(xc) -214.60157 -214.49283 -215.59656 0.19664 -0.32220 0.00485
Local -4202.89127 -6058.90778 -2635.54467 -188.00338 1261.98216 847.86374
n-local -87.53733 -91.14606 -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 -2.8132302 -4.3954521 -4.1181007 -0.4357075 0.2879360 0.0405630
in kB -0.3756078 -0.5868578 -0.5498273 -0.0581734 0.0384437 0.0054158
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 -.284E-13 0.000E+00 0.355E-14 -.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 -0.046613 0.175276 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 -0.084671 0.213391 0.035415
4.06137 11.40529 10.36136 0.069060 -0.114711 -0.014126
6.03606 11.52327 8.24629 0.252996 -0.345165 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 0.286820 -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 -0.170560
6.03146 8.24196 10.85528 -0.133561 0.155290 -0.139780
7.96977 9.26933 10.06464 0.200864 0.120891 0.081692
4.71315 10.14365 10.27241 -0.267501 0.062704 0.214770
-----------------------------------------------------------------------------------
total drift: -0.011647 -0.000581 -0.045429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.7859384264 eV
energy without entropy= -113.8059890623 energy(sigma->0) = -113.79262197
d Force = 0.6729028E-01[ 0.397E-01, 0.948E-01] d Energy = 0.6723046E-01 0.598E-04
d Force = 0.1279932E+01[ 0.157E+01, 0.989E+00] d Ewald = 0.1280453E+01-0.521E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.067230 1 .order -0.067290 -0.094847 -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 =0.03096564
next E = -113.800320 (d E = -0.08161)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3183463E-02 (-0.6782438E+00)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4534128 magnetization -0.0000000
free energy = -0.113789129269E+03 energy without entropy= -0.113813555327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9977799E-02 (-0.1526924E-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 = -0.113799107068E+03 energy without entropy= -0.113824909299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.8971355E-03 (-0.4423508E-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 = -0.113798209933E+03 energy without entropy= -0.113823969015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6294970E-04 (-0.3243723E-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 = -0.113798272882E+03 energy without entropy= -0.113824056705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1362896E-04 (-0.1024645E-03)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4510656 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
2.2647 1.0185 1.0185 0.6496
free energy = -0.113798286511E+03 energy without entropy= -0.113823891322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5548427E-04 (-0.1721867E-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 = -0.113798341996E+03 energy without entropy= -0.113823948122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6810003E-04 (-0.2872114E-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 = -0.113798410096E+03 energy without entropy= -0.113824024040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.9935078E-04 (-0.1276217E-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 = -0.113798509447E+03 energy without entropy= -0.113824109381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7163026E-04 (-0.6860086E-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 2.1379 1.1883 1.1883 1.0753 1.0753 0.7660 0.7660
free energy = -0.113798581077E+03 energy without entropy= -0.113824182031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1222763E-03 (-0.1025079E-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 = -0.113798703353E+03 energy without entropy= -0.113824291758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7935571E-04 (-0.7540868E-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 = -0.113798782709E+03 energy without entropy= -0.113824368969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3945129E-04 (-0.3046472E-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 1.7095 1.5208 1.0862 1.0862 1.0756 1.0756 0.7612 0.7612
0.9019
free energy = -0.113798822160E+03 energy without entropy= -0.113824406851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3137582E-04 (-0.1664008E-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 = -0.113798853536E+03 energy without entropy= -0.113824437391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2391380E-04 (-0.1186557E-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 = -0.113798877450E+03 energy without entropy= -0.113824460219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1504268E-04 (-0.6248542E-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 = -0.113798892492E+03 energy without entropy= -0.113824475457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 16) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1108057E-04 (-0.4607507E-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 = -0.113798903573E+03 energy without entropy= -0.113824487032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4575705E-05 (-0.1708949E-07)
number of electron 53.9999955 magnetization -0.0000001
augmentation part 2.4509720 magnetization 0.0000000
free energy = -0.113798908149E+03 energy without entropy= -0.113824491722E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 1599.88575 2480.09907 556.26760 115.41879 -710.36565 -466.90251
Hartree 2055.07797 3005.73013 1499.78268 74.84513 -561.06369 -381.10992
E(xc) -214.65074 -214.54432 -215.61901 0.20142 -0.33211 0.01122
Local -4208.64047 -6049.61378 -2636.96503 -183.18252 1269.03625 846.28940
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 -2.2723480 -4.0132847 -4.3849688 -0.3662547 0.8926790 0.1154750
in kB -0.3033920 -0.5358328 -0.5854581 -0.0489004 0.1191858 0.0154176
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 -.165E-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 0.114E-12 -.171E-12 0.107E-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 -0.223358 -0.046145 0.406597
6.60121 11.44524 9.19323 -0.324023 -0.259809 -0.334940
7.10171 12.61981 9.58155 0.167722 0.523583 0.228910
4.77126 7.84975 11.40995 -0.246241 0.195208 0.326497
9.05786 10.15687 9.77487 -0.422470 0.343495 0.180094
4.04885 11.41259 10.36004 0.461673 -0.217843 0.042625
6.04523 11.52983 8.23868 0.237200 -0.348724 0.035152
7.03038 13.49419 8.91872 -0.057682 -0.038239 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 0.318859 -0.071966 0.232137
10.01206 9.62022 9.78940 -0.083430 -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 -0.175413 0.137797 -0.107301
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 0.149198 0.100827
-----------------------------------------------------------------------------------
total drift: -0.006958 0.008203 -0.038036
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.7989081487 eV
energy without entropy= -113.8244917223 energy(sigma->0) = -113.80743601
d Force = 0.1360580E-01[-0.143E-02, 0.286E-01] d Energy = 0.1296972E-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) :-0.3217318E-01 (-0.1083738E+01)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4573042 magnetization 0.0000000
free energy = -0.113831076758E+03 energy without entropy= -0.113856640546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2013623E-01 (-0.2621850E-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 = -0.113851212988E+03 energy without entropy= -0.113876261355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7512894E-03 (-0.7322848E-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 = -0.113850461699E+03 energy without entropy= -0.113875982485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5621560E-03 (-0.4981975E-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 = -0.113851023855E+03 energy without entropy= -0.113875915533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2988008E-04 (-0.2025582E-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 = -0.113850993975E+03 energy without entropy= -0.113876407405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4269126E-04 (-0.3063519E-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 = -0.113851036666E+03 energy without entropy= -0.113876413447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4230636E-05 (-0.6166601E-05)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4547626 magnetization -0.0000000
free energy = -0.113851040897E+03 energy without entropy= -0.113876390578E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 1598.24586 2475.50222 562.00663 111.44595 -714.78084 -464.75750
Hartree 2057.03705 3002.25798 1500.92817 72.59833 -563.64311 -380.62017
E(xc) -214.77312 -214.66723 -215.71706 0.19631 -0.34428 0.01728
Local -4209.62618 -6041.68209 -2642.67052 -177.47248 1275.74751 844.05582
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 -2.2873241 -3.4721661 -3.7515354 -0.7891479 1.3014311 0.2161902
in kB -0.3053916 -0.4635855 -0.5008854 -0.1053629 0.1737603 0.0288646
external PRESSURE = -0.4232875 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.827E+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 0.568E-13 0.568E-13 -.178E-14 -.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 0.375444
6.59558 11.45437 9.18384 0.035107 0.068694 0.102125
7.09442 12.63665 9.58336 -0.066192 -0.153952 -0.131477
4.76615 7.84639 11.41108 0.330937 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 -0.280524 -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 -0.382509 -0.018720 -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 = -113.8510408966 eV
energy without entropy= -113.8763905783 energy(sigma->0) = -113.85949079
d Force = 0.5226508E-01[ 0.233E-01, 0.812E-01] d Energy = 0.5213275E-01 0.132E-03
d Force = 0.4981875E+00[ 0.671E+00, 0.326E+00] d Ewald = 0.4975908E+00 0.597E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.052133 1 .order -0.052265 -0.081226 -0.023304
(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 =0.02847687
next E = -113.855861 (d E = -0.05695)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1312446E-02 (-0.1753672E+00)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4573844 magnetization -0.0000000
free energy = -0.113852349112E+03 energy without entropy= -0.113877715075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3179637E-02 (-0.4310070E-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 = -0.113855528750E+03 energy without entropy= -0.113880637195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5641795E-04 (-0.1231881E-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 = -0.113855472332E+03 energy without entropy= -0.113880820794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1272562E-03 (-0.8440108E-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 = -0.113855599588E+03 energy without entropy= -0.113880654936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8173062E-05 (-0.3102938E-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 = -0.113855607761E+03 energy without entropy= -0.113880890125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2372014E-04 (-0.5472369E-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 = -0.113855631481E+03 energy without entropy= -0.113880912965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1345996E-04 (-0.8647886E-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 = -0.113855644941E+03 energy without entropy= -0.113880915550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2161371E-04 (-0.4142130E-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 = -0.113855666555E+03 energy without entropy= -0.113880943673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2429319E-04 (-0.2670422E-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 = -0.113855690848E+03 energy without entropy= -0.113880965128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2394842E-04 (-0.1416262E-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 = -0.113855714796E+03 energy without entropy= -0.113880993994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2916693E-04 (-0.1949395E-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 = -0.113855743963E+03 energy without entropy= -0.113881027158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1477185E-04 (-0.9872305E-07)
number of electron 53.9999987 magnetization 0.0000001
augmentation part 2.4563134 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
5.5290 2.5738 1.8516 1.7664 1.0770 1.0770 1.1546 0.6816 0.9094 0.7974
0.7974
free energy = -0.113855758735E+03 energy without entropy= -0.113881043310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7739256E-05 (-0.4827529E-07)
number of electron 53.9999987 magnetization 0.0000001
augmentation part 2.4563134 magnetization -0.0000001
free energy = -0.113855766474E+03 energy without entropy= -0.113881051100E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 1597.54122 2473.57312 564.34246 109.78945 -716.48943 -463.89597
Hartree 2057.76102 3000.80741 1501.43073 71.67963 -564.63949 -380.41281
E(xc) -214.81929 -214.71461 -215.75368 0.19417 -0.34892 0.01954
Local -4209.88319 -6038.32660 -2645.02758 -175.10509 1278.34067 843.13958
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 -2.2577774 -3.2358865 -3.4585231 -0.9506660 1.4765144 0.2526447
in kB -0.3014467 -0.4320387 -0.4617639 -0.1269280 0.1971365 0.0337318
external PRESSURE = -0.3984164 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.000E+00 0.156E-12 0.782E-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 -0.076042 0.364883
6.59331 11.45805 9.18007 0.177372 0.194558 0.282971
7.09148 12.64342 9.58409 -0.157669 -0.412435 -0.275352
4.76409 7.84505 11.41154 0.564854 0.142692 -0.286056
9.05973 10.15258 9.77644 0.048432 -0.078365 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 -0.017500 -0.177884
4.43261 8.53994 12.18441 -0.157786 0.170956 0.191084
3.97632 7.78196 10.64259 0.113960 -0.067122 0.030811
9.99784 9.57113 9.80123 -0.235580 -0.153439 -0.031067
8.94320 10.62813 8.78960 0.121179 -0.038121 0.054952
9.12024 10.92981 10.54059 0.296161 0.336966 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 -0.018543 0.111615
6.03461 8.27702 10.86080 -0.440648 -0.088896 -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 = -113.8557664744 eV
energy without entropy= -113.8810510999 energy(sigma->0) = -113.86419468
d Force = 0.4615560E-02[-0.145E-03, 0.938E-02] d Energy = 0.4725578E-02-0.110E-03
d Force = 0.2981693E+00[ 0.326E+00, 0.270E+00] d Ewald = 0.2981323E+00 0.370E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2774604E-01 (-0.5681296E+00)
number of electron 53.9999999 magnetization 0.0000001
augmentation part 2.4636124 magnetization -0.0000001
free energy = -0.113883504771E+03 energy without entropy= -0.113909210859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8954007E-02 (-0.1342273E-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 = -0.113892458778E+03 energy without entropy= -0.113918096290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3491078E-04 (-0.5463320E-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 = -0.113892423867E+03 energy without entropy= -0.113917841539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3061149E-03 (-0.1925913E-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 = -0.113892729982E+03 energy without entropy= -0.113918493212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2495458E-04 (-0.5624119E-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 = -0.113892754937E+03 energy without entropy= -0.113918363284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1748893E-04 (-0.1442784E-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 = -0.113892772426E+03 energy without entropy= -0.113918343307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2452963E-05 (-0.1590841E-05)
number of electron 54.0000000 magnetization 0.0000002
augmentation part 2.4630643 magnetization -0.0000001
free energy = -0.113892774879E+03 energy without entropy= -0.113918382390E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 1598.63695 2477.41746 562.88177 111.77023 -717.19691 -465.90838
Hartree 2059.39323 3001.67367 1501.60017 70.44786 -564.68661 -380.29704
E(xc) -214.90363 -214.78930 -215.82846 0.20307 -0.35295 0.01596
Local -4212.73981 -6042.13614 -2644.18118 -175.16684 1278.93581 844.56075
n-local -87.85464 -91.92700 -100.56751 0.68636 -4.51619 -4.15695
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 -1.8541157 -2.3665020 -3.7440561 -0.5518399 1.6184304 -0.0314637
in kB -0.2475518 -0.3159630 -0.4998868 -0.0736788 0.2160844 -0.0042009
external PRESSURE = -0.3544672 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.284E-13 -.128E-12 0.338E-13 -.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 0.082110 -0.009037 0.216620
6.59381 11.46857 9.18060 -0.219226 -0.435660 -0.138276
7.08303 12.64471 9.57881 0.246046 0.179051 0.159722
4.77402 7.84621 11.40556 0.273947 0.091894 -0.147425
9.06174 10.14876 9.77775 0.218262 -0.010083 0.067669
4.03827 11.42298 10.36195 -0.274325 0.078211 0.139255
6.07765 11.52497 8.21214 0.020364 -0.252220 -0.136707
7.01536 13.51566 8.91412 0.010247 0.032359 0.165112
7.57018 12.80928 10.54785 0.003003 -0.005085 -0.106327
4.93732 6.86341 11.86935 0.123754 -0.103922 -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 -0.082518 -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 -0.041294 -0.066748 -0.329098
7.96043 9.31840 10.10272 -0.294461 -0.063318 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 = -113.8927748788 eV
energy without entropy= -113.9183823902 energy(sigma->0) = -113.90131072
d Force = 0.3686100E-01[ 0.203E-01, 0.535E-01] d Energy = 0.3700840E-01-0.147E-03
d Force =-0.3479437E+01[-0.341E+01,-0.355E+01] d Ewald =-0.3479508E+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 =0.03199236
next E = -113.898735 (d E = -0.04297)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2867563E-02 (-0.1951631E+00)
number of electron 54.0000012 magnetization 0.0000002
augmentation part 2.4673514 magnetization -0.0000001
free energy = -0.113895639989E+03 energy without entropy= -0.113921382785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3121162E-02 (-0.4654666E-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 = -0.113898761151E+03 energy without entropy= -0.113924562072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3248555E-04 (-0.1897806E-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 = -0.113898728665E+03 energy without entropy= -0.113924463535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1052452E-03 (-0.5585338E-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 = -0.113898833911E+03 energy without entropy= -0.113924636155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3339598E-04 (-0.1428290E-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 = -0.113898867307E+03 energy without entropy= -0.113924651713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1214141E-04 (-0.3492275E-05)
number of electron 54.0000012 magnetization 0.0000003
augmentation part 2.4671561 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 = -0.113898879448E+03 energy without entropy= -0.113924655354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9203943E-05 (-0.4212703E-06)
number of electron 54.0000012 magnetization 0.0000003
augmentation part 2.4671561 magnetization -0.0000002
free energy = -0.113898888652E+03 energy without entropy= -0.113924672711E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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
33 -0.0629 0.00000
34 0.0862 0.00000
35 0.1249 0.00000
36 0.2122 0.00000
37 0.2682 0.00000
38 0.3060 0.00000
39 0.3914 0.00000
40 0.4357 0.00000
41 0.4493 0.00000
42 0.4648 0.00000
43 0.4894 0.00000
44 0.5063 0.00000
45 0.5263 0.00000
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
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 -0.3748 0.00000
32 -0.1550 0.00000
33 -0.0630 0.00000
34 0.0862 0.00000
35 0.1248 0.00000
36 0.2121 0.00000
37 0.2682 0.00000
38 0.3059 0.00000
39 0.3914 0.00000
40 0.4357 0.00000
41 0.4493 0.00000
42 0.4648 0.00000
43 0.4894 0.00000
44 0.5063 0.00000
45 0.5262 0.00000
46 0.5346 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
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 1599.19287 2479.71640 562.00068 112.90041 -717.56860 -467.12064
Hartree 2060.28836 3002.17474 1501.71270 69.69095 -564.69129 -380.21918
E(xc) -214.95097 -214.83094 -215.86998 0.20818 -0.35546 0.01386
Local -4214.26206 -6044.37778 -2643.68010 -175.12699 1279.23966 845.40058
n-local -88.01107 -92.00324 -100.63356 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 -8.40097 8.86184 4.97507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6039457 -1.8326617 -3.9032086 -0.2992600 1.7051649 -0.2008527
in kB -0.2141505 -0.2446874 -0.5211360 -0.0399556 0.2276647 -0.0268168
external PRESSURE = -0.3266580 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.142E-12 -.171E-12 -.551E-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 0.127907
6.59410 11.47472 9.18091 -0.457467 -0.829912 -0.394003
7.07809 12.64546 9.57571 0.491230 0.545031 0.417998
4.77984 7.84689 11.40205 0.089266 0.053342 -0.062979
9.06291 10.14652 9.77851 0.327870 0.027302 0.091720
4.03655 11.42554 10.36364 -0.448703 0.086978 0.135969
6.08309 11.52169 8.20369 0.066142 -0.247504 0.003222
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 0.198376 0.240950
3.98341 7.77005 10.64808 0.018820 -0.054836 -0.082900
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 0.225880 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 0.203629 -0.046685 -0.397928
7.96133 9.32567 10.10691 -0.521552 -0.120825 0.076206
4.70485 10.18499 10.32578 0.001786 -0.118989 -0.035438
-----------------------------------------------------------------------------------
total drift: 0.013567 0.017980 0.005768
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.8988886520 eV
energy without entropy= -113.9246727112 energy(sigma->0) = -113.90748334
d Force = 0.6013470E-02[ 0.165E-03, 0.119E-01] d Energy = 0.6113773E-02-0.100E-03
d Force =-0.1973762E+01[-0.195E+01,-0.200E+01] d Ewald =-0.1973775E+01 0.131E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2313867E-01 (-0.2293867E+00)
number of electron 54.0000021 magnetization 0.0000004
augmentation part 2.4684258 magnetization -0.0000003
free energy = -0.113922018122E+03 energy without entropy= -0.113947471426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3722884E-02 (-0.5126411E-02)
number of electron 54.0000021 magnetization 0.0000004
augmentation part 2.4684411 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
0.9961
free energy = -0.113925741006E+03 energy without entropy= -0.113951263674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1844250E-03 (-0.1830687E-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 = -0.113925556581E+03 energy without entropy= -0.113951301922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1560622E-03 (-0.7427564E-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 = -0.113925712643E+03 energy without entropy= -0.113951441702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2876825E-04 (-0.1813265E-04)
number of electron 54.0000021 magnetization 0.0000006
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 = -0.113925741411E+03 energy without entropy= -0.113951389938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8935805E-05 (-0.1580500E-05)
number of electron 54.0000021 magnetization 0.0000006
augmentation part 2.4683039 magnetization -0.0000005
free energy = -0.113925750347E+03 energy without entropy= -0.113951407177E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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
38 0.3021 0.00000
39 0.3806 0.00000
40 0.4309 0.00000
41 0.4449 0.00000
42 0.4625 0.00000
43 0.4874 0.00000
44 0.5031 0.00000
45 0.5187 0.00000
46 0.5421 0.00000
47 0.5931 0.00000
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
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 -0.0675 0.00000
34 0.0824 0.00000
35 0.1202 0.00000
36 0.2072 0.00000
37 0.2685 0.00000
38 0.3021 0.00000
39 0.3806 0.00000
40 0.4309 0.00000
41 0.4449 0.00000
42 0.4625 0.00000
43 0.4875 0.00000
44 0.5031 0.00000
45 0.5187 0.00000
46 0.5421 0.00000
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
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 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 1600.53616 2478.20467 561.47923 112.12548 -717.44435 -467.87376
Hartree 2060.92687 3001.62611 1500.96368 68.72176 -563.70140 -380.13277
E(xc) -214.95328 -214.83133 -215.86229 0.20996 -0.35452 0.01005
Local -4216.05917 -6042.68535 -2642.30853 -173.40353 1277.89772 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 -1.3162589 -2.2754730 -3.9174025 -0.4668203 1.3332207 -0.2922663
in kB -0.1757400 -0.3038093 -0.5230311 -0.0623274 0.1780047 -0.0390219
external PRESSURE = -0.3341935 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.568E-13 0.711E-13 -.613E-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 0.130255 -0.014116
6.59026 11.47356 9.17767 -0.262433 -0.438525 -0.253741
7.07744 12.65116 9.57631 0.277320 0.059063 0.211519
4.78663 7.84808 11.39788 -0.111440 0.019984 0.085882
9.06709 10.14446 9.78012 0.223659 0.043351 0.120257
4.03072 11.42895 10.36661 -0.387854 0.059335 0.121718
6.08930 11.51607 8.19502 0.043849 -0.222333 0.028107
7.00974 13.52520 8.91696 0.036737 0.036449 0.144709
7.57343 12.80031 10.54522 -0.061678 0.050805 -0.139670
4.95577 6.86526 11.85639 0.141663 -0.154130 -0.077627
4.43879 8.52617 12.18232 -0.138204 0.139598 0.170056
3.98627 7.76503 10.64941 0.000103 -0.041775 -0.109425
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 -0.022895
4.29342 11.91725 11.31764 -0.175711 0.345833 -0.087073
4.27977 12.09716 9.52021 -0.105141 -0.122904 0.207449
6.01320 8.29620 10.84641 0.362065 -0.085794 -0.400454
7.95755 9.33205 10.11191 -0.439124 -0.072761 0.106696
4.70205 10.18755 10.33199 -0.005177 -0.026826 -0.003194
-----------------------------------------------------------------------------------
total drift: 0.006745 0.019541 0.015881
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.9257503470 eV
energy without entropy= -113.9514071772 energy(sigma->0) = -113.93430262
d Force = 0.2686830E-01[ 0.215E-01, 0.322E-01] d Energy = 0.2686170E-01 0.661E-05
d Force = 0.6899110E+00[ 0.735E+00, 0.645E+00] d Ewald = 0.6898074E+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 =0.04468587
next E = -113.947522 (d E = -0.04863)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6329639E-02 (-0.9352636E+00)
number of electron 54.0000028 magnetization 0.0000008
augmentation part 2.4697152 magnetization -0.0000004
free energy = -0.113932071050E+03 energy without entropy= -0.113954346344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1564544E-01 (-0.2137719E-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 = -0.113947716494E+03 energy without entropy= -0.113968317673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1074014E-02 (-0.6022416E-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 = -0.113946642480E+03 energy without entropy= -0.113967667064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2557792E-03 (-0.4047853E-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 = -0.113946898259E+03 energy without entropy= -0.113967288764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.1439219E-03 (-0.1180634E-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 = -0.113946754338E+03 energy without entropy= -0.113965660651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1014555E-03 (-0.5286825E-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 = -0.113946652882E+03 energy without entropy= -0.113964451975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.6442073E-04 (-0.9944125E-05)
number of electron 54.0000029 magnetization 0.0000008
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 = -0.113946588461E+03 energy without entropy= -0.113963978800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1518354E-03 (-0.2055411E-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 = -0.113946436626E+03 energy without entropy= -0.113962467585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.3932662E-04 (-0.4341485E-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 = -0.113946397299E+03 energy without entropy= -0.113961492324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4401465E-04 (-0.1051810E-04)
number of electron 54.0000029 magnetization 0.0000007
augmentation part 2.4703135 magnetization 0.0000005
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 = -0.113946441314E+03 energy without entropy= -0.113961693036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1819495E-04 (-0.6816154E-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 = -0.113946459509E+03 energy without entropy= -0.113961605190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4140148E-04 (-0.1893565E-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 0.8047 0.8172 0.8172 0.9104
0.9104
free energy = -0.113946500910E+03 energy without entropy= -0.113961373912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4918526E-04 (-0.9484531E-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 = -0.113946550096E+03 energy without entropy= -0.113961455637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 14) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3817248E-04 (-0.4240964E-06)
number of electron 54.0000029 magnetization 0.0000003
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 = -0.113946588268E+03 energy without entropy= -0.113961417338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2787118E-04 (-0.3233408E-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 2.9198 2.9198 1.9232 1.9232 0.8210 0.8210 1.1509 1.1509 0.9125
0.9125 0.9215 0.8448 0.7333
free energy = -0.113946616139E+03 energy without entropy= -0.113961463258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1527049E-04 (-0.1036888E-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= 1.8212
7.1076 3.8307 2.4548 2.4548 1.8922 0.8238 0.8238 1.1803 1.1803 1.2046
0.8931 0.8931 0.8631 0.8582 0.8582
free energy = -0.113946631410E+03 energy without entropy= -0.113961460087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1629282E-04 (-0.9145359E-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 4.2232 2.4628 2.4628 1.9508 1.4340 1.2915 1.2915 0.8221 0.8221
0.9040 0.9040 0.9591 0.8425 0.8425 0.7303
free energy = -0.113946647703E+03 energy without entropy= -0.113961480165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 18) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6020443E-05 (-0.3057561E-07)
number of electron 54.0000029 magnetization 0.0000002
augmentation part 2.4703083 magnetization 0.0000002
free energy = -0.113946653723E+03 energy without entropy= -0.113961487577E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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
-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
total augmentation occupancy for first ion, spin component: 1
9.795 -4.946 -1.406 0.674 -0.322 0.578 -0.281 0.131
-4.946 2.706 0.998 -0.461 0.231 -0.380 0.181 -0.086
-1.406 0.998 4.966 -1.451 -0.549 -1.518 0.494 0.223
0.674 -0.461 -1.451 2.387 -0.663 0.495 -0.604 0.230
-0.322 0.231 -0.549 -0.663 6.377 0.223 0.229 -2.103
0.578 -0.380 -1.518 0.495 0.223 0.491 -0.171 -0.086
-0.281 0.181 0.494 -0.604 0.229 -0.171 0.166 -0.081
0.131 -0.086 0.223 0.230 -2.103 -0.086 -0.081 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 1602.85037 2475.30466 560.39148 110.52944 -716.96030 -469.37202
Hartree 2062.31943 3000.51134 1499.01339 66.22065 -562.00692 -379.78480
E(xc) -214.95238 -214.82742 -215.84687 0.21342 -0.35977 0.00114
Local -4219.76269 -6039.48798 -2638.60820 -169.05922 1276.08845 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 7.32824 5.35139
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9603723 -2.8881284 -4.0009712 -0.7311656 0.4805819 -0.4668928
in kB -0.1282239 -0.3856078 -0.5341888 -0.0976214 0.0641648 -0.0623371
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
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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
-.221E+01 -.356E+02 0.120E+03 0.302E+01 0.322E+02 -.118E+03 -.720E+00 0.369E+01 -.196E+01 -.526E-05 0.370E-04 0.954E-04
-.669E+02 -.205E+03 -.112E+01 0.672E+02 0.205E+03 0.849E+00 -.365E+00 -.952E+00 0.576E-01 -.312E-04 -.151E-03 0.475E-04
0.153E+03 0.162E+03 -.107E+03 -.159E+03 -.164E+03 0.110E+03 0.560E+01 0.197E+01 -.237E+01 -.222E-03 -.165E-03 0.102E-03
-.229E+03 -.464E+02 0.404E+02 0.235E+03 0.502E+02 -.423E+02 -.523E+01 -.372E+01 0.200E+01 -.345E-04 0.163E-04 0.759E-05
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
0.234E+02 -.134E+02 0.822E+02 -.257E+02 0.134E+02 -.870E+02 0.232E+01 -.208E+00 0.488E+01 0.511E-05 -.118E-04 0.517E-04
-.489E+01 -.724E+02 0.385E+02 0.457E+01 0.770E+02 -.418E+02 0.388E+00 -.447E+01 0.342E+01 0.245E-06 -.695E-04 0.353E-04
-.366E+02 -.427E+02 -.538E+02 0.392E+02 0.435E+02 0.588E+02 -.261E+01 -.661E+00 -.498E+01 -.200E-04 -.389E-04 -.200E-04
0.720E+01 0.785E+02 -.398E+02 -.617E+01 -.838E+02 0.421E+02 -.860E+00 0.506E+01 -.235E+01 -.232E-04 -.566E-04 0.242E-04
0.427E+02 -.102E+02 -.726E+02 -.446E+02 0.136E+02 0.766E+02 0.187E+01 -.341E+01 -.400E+01 -.133E-04 -.316E-04 0.123E-04
0.712E+02 0.381E+02 0.316E+02 -.754E+02 -.385E+02 -.355E+02 0.418E+01 0.451E+00 0.374E+01 -.955E-05 -.344E-04 0.151E-04
-.819E+02 0.350E+02 0.299E+01 0.865E+02 -.384E+02 -.284E+01 -.453E+01 0.342E+01 -.178E+00 0.705E-06 -.118E-04 0.408E-05
-.364E+02 -.257E+02 0.689E+02 0.361E+02 0.280E+02 -.739E+02 0.411E+00 -.234E+01 0.505E+01 -.138E-04 -.396E-05 0.153E-04
-.484E+02 -.492E+02 -.455E+02 0.493E+02 0.532E+02 0.491E+02 -.616E+00 -.396E+01 -.384E+01 -.177E-04 -.457E-05 0.440E-08
0.894E+02 -.694E+01 -.260E+00 -.948E+02 0.588E+01 0.240E+00 0.544E+01 0.122E+01 0.429E-01 -.143E-04 -.346E-04 0.178E-05
0.143E+02 -.538E+02 -.649E+02 -.131E+02 0.566E+02 0.696E+02 -.131E+01 -.249E+01 -.481E+01 0.307E-04 -.185E-04 0.174E-04
0.248E+02 -.606E+02 0.481E+02 -.237E+02 0.638E+02 -.521E+02 -.120E+01 -.335E+01 0.422E+01 0.382E-04 -.185E-04 -.104E-04
-.900E+02 0.233E+03 -.440E+02 0.121E+03 -.250E+03 0.423E+02 -.306E+02 0.171E+02 0.142E+01 -.103E-03 -.707E-04 0.790E-04
-.161E+03 0.169E+03 -.172E+02 0.159E+03 -.202E+03 0.273E+02 0.122E+01 0.325E+02 -.981E+01 0.444E-04 0.105E-04 -.128E-04
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 0.568E-13 0.000E+00 0.622E-14 -.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 0.626613 -0.472263
6.58251 11.47121 9.17111 0.091677 0.217896 0.028535
7.07612 12.66268 9.57751 -0.124417 -0.813550 -0.210221
4.80036 7.85047 11.38944 -0.512049 -0.129664 0.376246
9.07552 10.14029 9.78338 0.021329 0.044463 0.144679
4.01895 11.43586 10.37262 -0.264393 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 0.021033
3.99206 7.75488 10.65211 -0.038337 0.006599 -0.150093
9.95222 9.48020 9.81585 0.078286 -0.039487 -0.031921
8.99333 10.59683 8.78181 0.026646 -0.006885 0.134295
9.19692 10.93041 10.54364 0.223196 0.063094 -0.212707
2.94082 11.19822 10.36450 0.045195 0.157680 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 0.645687 -0.252637 -0.343279
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 0.018598 0.010815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.9466537231 eV
energy without entropy= -113.9614875767 energy(sigma->0) = -113.95159834
d Force = 0.2117831E-01[-0.117E-02, 0.435E-01] d Energy = 0.2090338E-01 0.275E-03
d Force = 0.1674287E+01[ 0.186E+01, 0.149E+01] d Ewald = 0.1673498E+01 0.788E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2680868E-01 (-0.4027514E+00)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4673480 magnetization 0.0000002
free energy = -0.113973456388E+03 energy without entropy= -0.113989054135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6279118E-02 (-0.8426895E-02)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4655821 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
0.9692
free energy = -0.113979735505E+03 energy without entropy= -0.113995400526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.3082792E-03 (-0.2016709E-03)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4662914 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6170
0.9889 2.2452
free energy = -0.113979427226E+03 energy without entropy= -0.113995398800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2218427E-03 (-0.1627993E-03)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4661025 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
2.3188 0.9601 0.9601
free energy = -0.113979649069E+03 energy without entropy= -0.113996357657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1218453E-04 (-0.3751446E-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 = -0.113979661253E+03 energy without entropy= -0.113996520837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.7320056E-05 (-0.5076447E-05)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4660143 magnetization 0.0000001
free energy = -0.113979653933E+03 energy without entropy= -0.113996563378E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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
1 -25.4568 1.00000
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
7 -16.0568 1.00000
8 -14.1005 1.00000
9 -12.8772 1.00000
10 -11.9762 1.00000
11 -11.6006 1.00000
12 -11.0316 1.00000
13 -10.9328 1.00000
14 -10.6973 1.00000
15 -10.5839 1.00000
16 -10.2920 1.00000
17 -10.0129 1.00000
18 -9.7260 1.00000
19 -9.6707 1.00000
20 -8.4718 1.00000
21 -7.4986 1.00000
22 -7.1126 1.00000
23 -6.8255 1.00000
24 -6.5492 1.00000
25 -6.4893 1.00000
26 -6.1139 1.00953
27 -5.8853 0.99047
28 -1.7082 -0.00000
29 -1.3382 -0.00000
30 -1.0006 -0.00000
31 -0.3836 0.00000
32 -0.1933 0.00000
33 -0.0755 0.00000
34 0.0803 0.00000
35 0.1166 0.00000
36 0.1992 0.00000
37 0.2789 0.00000
38 0.2964 0.00000
39 0.3719 0.00000
40 0.4349 0.00000
41 0.4485 0.00000
42 0.4677 0.00000
43 0.4935 0.00000
44 0.5008 0.00000
45 0.5159 0.00000
46 0.5539 0.00000
47 0.5995 0.00000
48 0.6243 0.00000
49 0.6501 0.00000
50 0.6711 0.00000
51 0.7013 0.00000
52 0.7524 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 -24.8143 1.00000
3 -24.3434 1.00000
4 -18.6450 1.00000
5 -17.1184 1.00000
6 -16.6522 1.00000
7 -16.0568 1.00000
8 -14.1005 1.00000
9 -12.8772 1.00000
10 -11.9762 1.00000
11 -11.6006 1.00000
12 -11.0316 1.00000
13 -10.9328 1.00000
14 -10.6973 1.00000
15 -10.5839 1.00000
16 -10.2920 1.00000
17 -10.0129 1.00000
18 -9.7260 1.00000
19 -9.6707 1.00000
20 -8.4718 1.00000
21 -7.4986 1.00000
22 -7.1126 1.00000
23 -6.8255 1.00000
24 -6.5492 1.00000
25 -6.4893 1.00000
26 -6.1139 1.00953
27 -5.8853 0.99047
28 -1.7082 -0.00000
29 -1.3382 -0.00000
30 -1.0006 -0.00000
31 -0.3836 0.00000
32 -0.1933 0.00000
33 -0.0754 0.00000
34 0.0803 0.00000
35 0.1166 0.00000
36 0.1993 0.00000
37 0.2789 0.00000
38 0.2965 0.00000
39 0.3719 0.00000
40 0.4349 0.00000
41 0.4486 0.00000
42 0.4678 0.00000
43 0.4936 0.00000
44 0.5009 0.00000
45 0.5160 0.00000
46 0.5539 0.00000
47 0.5996 0.00000
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
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
-0.006 -0.008 4.350 0.005 -0.000 8.117 0.009 -0.000
0.002 0.003 0.005 4.357 0.002 0.009 8.128 0.004
-0.001 -0.002 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.011 -0.015 8.117 0.009 -0.000 15.155 0.016 -0.000
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
-0.006 -0.008 4.350 0.005 -0.000 8.117 0.009 -0.000
0.002 0.003 0.005 4.357 0.002 0.009 8.128 0.004
-0.001 -0.002 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.011 -0.015 8.117 0.009 -0.000 15.155 0.016 -0.000
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
total augmentation occupancy for first ion, spin component: 1
9.838 -4.970 -1.394 0.624 -0.253 0.576 -0.261 0.104
-4.970 2.719 0.991 -0.432 0.190 -0.379 0.171 -0.071
-1.394 0.991 4.979 -1.438 -0.565 -1.522 0.488 0.229
0.624 -0.432 -1.438 2.383 -0.655 0.489 -0.601 0.227
-0.253 0.190 -0.565 -0.655 6.421 0.229 0.226 -2.119
0.576 -0.379 -1.522 0.489 0.229 0.492 -0.168 -0.088
-0.261 0.171 0.488 -0.601 0.226 -0.168 0.164 -0.080
0.104 -0.071 0.229 0.227 -2.119 -0.088 -0.080 0.727
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 1603.52112 2473.60742 558.04114 107.34834 -713.23294 -468.69883
Hartree 2063.47061 2998.75250 1497.05508 64.49419 -560.12826 -379.76284
E(xc) -214.93526 -214.79031 -215.80881 0.21426 -0.35020 0.00124
Local -4221.65890 -6035.94318 -2634.51626 -164.37182 1270.76804 845.94333
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 851.34453 874.08145 -8.92816 7.10811 5.42423
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.8833098 -3.1327852 -4.0889729 -0.7941809 0.5155289 -0.3494875
in kB -0.1179349 -0.4182731 -0.5459383 -0.1060349 0.0688307 -0.0466617
external PRESSURE = -0.3607154 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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
-.119E+01 -.358E+02 0.122E+03 0.191E+01 0.323E+02 -.120E+03 -.655E+00 0.360E+01 -.195E+01 0.226E-02 0.581E-02 -.333E-02
-.672E+02 -.205E+03 -.705E+00 0.675E+02 0.206E+03 0.405E+00 -.360E+00 -.826E+00 0.764E-01 -.441E-04 0.414E-03 -.185E-02
0.152E+03 0.161E+03 -.108E+03 -.158E+03 -.163E+03 0.110E+03 0.554E+01 0.194E+01 -.246E+01 -.299E-02 -.235E-03 -.143E-02
-.228E+03 -.452E+02 0.399E+02 0.234E+03 0.488E+02 -.417E+02 -.529E+01 -.364E+01 0.196E+01 0.152E-01 0.512E-02 -.438E-02
0.179E+03 -.165E+03 -.157E+02 -.182E+03 0.171E+03 0.155E+02 0.310E+01 -.593E+01 0.208E+00 -.580E-02 0.674E-02 -.290E-02
0.229E+02 -.128E+02 0.825E+02 -.252E+02 0.129E+02 -.873E+02 0.225E+01 -.151E+00 0.491E+01 0.155E-02 0.154E-02 0.620E-03
-.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 0.284E-13 -.284E-13 -.755E-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 -0.432892
6.57902 11.47256 9.16754 0.069785 0.110795 -0.045584
7.07375 12.65926 9.57556 -0.065541 -0.508977 -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 -0.045385 0.162061
7.57735 12.78739 10.53806 -0.060154 0.110915 0.015325
4.99006 6.86421 11.83326 0.139082 -0.136895 -0.007606
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 -0.235197 -0.240620
7.94208 9.35182 10.13107 0.063995 0.143127 0.196220
4.69313 10.19679 10.35334 0.001854 0.219320 0.125161
-----------------------------------------------------------------------------------
total drift: -0.005511 0.011626 0.028689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.9796539332 eV
energy without entropy= -113.9965633778 energy(sigma->0) = -113.98529041
d Force = 0.3310994E-01[ 0.263E-01, 0.400E-01] d Energy = 0.3300021E-01 0.110E-03
d Force = 0.3376753E+01[ 0.348E+01, 0.328E+01] d Ewald = 0.3376904E+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 = 0.76693) maximal distance =0.06789487
next E = -114.008166 (d E = -0.06151)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9511054E-02 (-0.2071677E+01)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4577803 magnetization 0.0000001
free energy = -0.113970150199E+03 energy without entropy= -0.113988521895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3370655E-01 (-0.4447866E-01)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4557114 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9553
0.9553
free energy = -0.114003856750E+03 energy without entropy= -0.114022236369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1795183E-02 (-0.1044240E-02)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4562284 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6231
0.9883 2.2579
free energy = -0.114002061567E+03 energy without entropy= -0.114021240498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6744147E-03 (-0.9278843E-03)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4552703 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
2.3109 0.9463 0.9463
free energy = -0.114002735982E+03 energy without entropy= -0.114023610149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6649286E-04 (-0.1927730E-03)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4553608 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
2.4050 1.1103 1.1103 0.8036
free energy = -0.114002802475E+03 energy without entropy= -0.114023831083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3577416E-05 (-0.3904323E-04)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4556619 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 = -0.114002798898E+03 energy without entropy= -0.114023859445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1679173E-04 (-0.5814830E-05)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4555288 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 = -0.114002815689E+03 energy without entropy= -0.114024105931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5396724E-04 (-0.4947863E-05)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4555333 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 = -0.114002869657E+03 energy without entropy= -0.114024476590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4719881E-04 (-0.1935023E-05)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554677 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 = -0.114002916855E+03 energy without entropy= -0.114024639989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6172313E-04 (-0.7541465E-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= 1.5381
3.8425 2.4711 1.4940 1.4940 0.9634 0.9634 0.9082 0.9082 0.7978
free energy = -0.114002978579E+03 energy without entropy= -0.114024812894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5940302E-04 (-0.8989422E-06)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554756 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
4.9055 2.5154 1.7025 1.7025 0.9788 0.9788 1.0682 1.0682 0.8107 0.8107
free energy = -0.114003037982E+03 energy without entropy= -0.114024991011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6202290E-04 (-0.7453404E-06)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554570 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
4.9540 2.5718 1.6145 1.5481 1.5481 0.9833 0.9833 1.3227 0.9205 0.8366
0.8366
free energy = -0.114003100004E+03 energy without entropy= -0.114025131231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2867332E-04 (-0.2177907E-06)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554524 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6015
4.9643 2.5896 1.7741 1.7741 1.6657 0.9791 0.9791 1.2483 0.9398 0.8476
0.8476 0.6084
free energy = -0.114003128678E+03 energy without entropy= -0.114025154581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1729130E-04 (-0.8316723E-07)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554527 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6469
5.4473 2.5798 2.2622 1.9725 0.9898 0.9898 1.3407 1.2090 1.2090 0.9545
0.9545 0.7502 0.7502
free energy = -0.114003145969E+03 energy without entropy= -0.114025171947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 15) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2561502E-04 (-0.1327138E-06)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554588 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
6.3657 3.2348 2.5295 1.6127 1.6127 1.3207 1.3207 0.9871 0.9871 0.9573
0.9573 0.8490 0.7662 0.6299
free energy = -0.114003171584E+03 energy without entropy= -0.114025206423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7518813E-05 (-0.4298125E-07)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554588 magnetization -0.0000000
free energy = -0.114003179103E+03 energy without entropy= -0.114025215552E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 1604.22250 2469.55262 552.99261 100.28561 -704.24471 -466.93365
Hartree 2065.38268 2994.53130 1492.58030 60.48158 -555.47031 -379.54443
E(xc) -214.87579 -214.68359 -215.70517 0.21799 -0.32634 0.00024
Local -4224.47618 -6027.62534 -2625.33346 -153.70854 1257.75514 844.13150
n-local -87.19157 -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 850.27679 873.78538 -8.46396 6.62540 5.50876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.7839995 -3.7686032 -4.3259415 -0.8497968 0.5933455 -0.0827901
in kB -0.1046755 -0.5031642 -0.5775771 -0.1134604 0.0792204 -0.0110537
external PRESSURE = -0.3951390 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.886E-04 0.262E-04
0.119E+01 -.361E+02 0.124E+03 -.673E+00 0.325E+02 -.122E+03 -.517E+00 0.344E+01 -.196E+01 0.736E-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 -.919E-05 -.219E-04 -.218E-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 -.440E-04 -.485E-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 0.279E-03 0.222E-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 0.716E-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 -.852E-05
-.372E+02 -.427E+02 -.532E+02 0.397E+02 0.434E+02 0.581E+02 -.265E+01 -.667E+00 -.488E+01 0.699E-05 0.193E-04 -.723E-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 0.105E-04 -.636E-05
0.423E+02 -.927E+01 -.723E+02 -.441E+02 0.126E+02 0.763E+02 0.190E+01 -.336E+01 -.401E+01 0.551E-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 -.838E-05 0.353E-04 -.505E-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 0.473E-04 -.526E-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 0.513E-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 -.372E-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 -.226E-04 0.356E-04 0.160E-05
0.145E+02 -.549E+02 -.634E+02 -.134E+02 0.577E+02 0.679E+02 -.128E+01 -.265E+01 -.468E+01 -.152E-04 0.401E-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 -.167E-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 0.160E-03 0.159E-03 -.272E-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 -.828E-04 0.104E-03
-----------------------------------------------------------------------------------------------
0.139E+02 -.646E+02 0.110E+02 0.114E-12 -.497E-13 -.160E-13 -.139E+02 0.646E+02 -.109E+02 0.110E-02 0.809E-03 -.112E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32775 9.84296 10.17443 -0.410922 -0.123571 -0.333078
6.57111 11.47564 9.15944 0.004398 -0.154166 -0.249620
7.06837 12.65150 9.57114 0.073797 0.200653 -0.257848
4.80602 7.84979 11.38852 0.053837 -0.044331 -0.021496
9.09296 10.13397 9.79579 -0.330241 -0.294137 0.137929
3.98487 11.44969 10.38714 0.479572 -0.085481 0.141053
6.12670 11.47609 8.14674 -0.065741 -0.028444 0.197623
6.99614 13.55855 8.93445 0.134212 -0.373037 0.282644
7.58032 12.77878 10.53250 -0.151368 0.061917 -0.013158
5.02219 6.86067 11.81282 0.078629 -0.098308 0.060774
4.43981 8.51321 12.18919 0.075740 -0.014500 -0.047050
4.00182 7.73525 10.65118 -0.109014 0.034140 -0.135852
9.92086 9.41418 9.82379 0.155029 0.071556 0.014288
9.03100 10.57429 8.78301 -0.067052 -0.053436 0.197643
9.26482 10.93793 10.53578 0.100228 -0.128909 -0.200354
2.93322 11.19048 10.36835 -0.590032 0.038611 0.086447
4.23818 11.98220 11.32191 -0.222015 0.135406 -0.171232
4.21292 12.10127 9.52696 0.028478 -0.077162 0.083002
6.01269 8.31549 10.79283 -0.036007 -0.181491 -0.025064
7.92431 9.36739 10.15163 0.810289 0.588516 0.084333
4.68573 10.20600 10.37336 -0.011818 0.526173 0.169017
-----------------------------------------------------------------------------------
total drift: -0.015349 0.003517 0.036605
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.0031791029 eV
energy without entropy= -114.0252155519 energy(sigma->0) = -114.01052459
d Force = 0.2385013E-01[-0.119E-01, 0.596E-01] d Energy = 0.2352517E-01 0.325E-03
d Force = 0.8399790E+01[ 0.891E+01, 0.789E+01] d Ewald = 0.8401854E+01-0.206E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1731269E-01 (-0.8066526E+00)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4559396 magnetization -0.0000001
free energy = -0.114020484275E+03 energy without entropy= -0.114043133007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1452052E-01 (-0.1843480E-01)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4554801 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
0.9953
free energy = -0.114035004792E+03 energy without entropy= -0.114056291565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2847753E-03 (-0.4663913E-03)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4553246 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
1.0014 2.1383
free energy = -0.114034720017E+03 energy without entropy= -0.114055776715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3349652E-03 (-0.2801250E-03)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4555862 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
2.3992 0.8756 0.8756
free energy = -0.114035054982E+03 energy without entropy= -0.114056636945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3586735E-04 (-0.6776594E-04)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4556369 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
2.4527 0.9678 0.9678 0.8125
free energy = -0.114035090849E+03 energy without entropy= -0.114056386585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4476635E-05 (-0.1722736E-04)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4554445 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 = -0.114035086373E+03 energy without entropy= -0.114056222072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5068791E-05 (-0.2176999E-05)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4554445 magnetization 0.0000000
free energy = -0.114035091442E+03 energy without entropy= -0.114056284861E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -42.0514 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 1603.79088 2467.69082 551.84086 95.90619 -699.84965 -467.46650
Hartree 2066.57909 2991.14074 1491.11390 57.35066 -552.35228 -379.33069
E(xc) -214.85793 -214.66557 -215.69785 0.21484 -0.31725 -0.00727
Local -4225.56443 -6022.03166 -2622.73284 -146.45406 1250.46226 844.21622
n-local -87.35582 -91.38905 -99.96863 0.58867 -4.41351 -4.14125
augment 13.25135 14.58274 16.41052 -0.24701 0.67741 0.92667
Kinetic 841.97051 849.89878 874.01649 -8.12843 6.16342 5.76508
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2422106 -3.8290459 -4.0733911 -0.7691423 0.3704012 -0.0377279
in kB -0.1658535 -0.5112342 -0.5438579 -0.1026919 0.0494540 -0.0050372
external PRESSURE = -0.4069819 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.487E-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 0.000E+00 -.142E-13 0.711E-14 -.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 -0.207731 -0.388442 -0.272498
6.56688 11.47506 9.15142 0.085372 -0.092679 -0.180102
7.06654 12.65022 9.56498 0.105080 0.097462 -0.077985
4.80894 7.84888 11.38786 0.160834 -0.107108 -0.201740
9.09470 10.12731 9.80246 -0.045897 -0.198910 0.027913
3.97905 11.45365 10.39465 0.075999 -0.057985 0.055422
6.13509 11.46492 8.13806 -0.143004 0.027514 0.086252
6.99509 13.56195 8.94348 0.129357 -0.292533 0.144149
7.57973 12.77502 10.52930 -0.210315 0.027484 -0.071210
5.04074 6.85732 11.80263 0.026474 -0.028516 0.076327
4.44092 8.51002 12.19032 0.119878 -0.026049 -0.069817
4.00390 7.72837 10.64885 -0.074010 0.047724 -0.062263
9.91133 9.39040 9.82698 0.142203 0.155784 0.023649
9.04418 10.56504 8.78634 -0.099276 -0.067230 0.199525
9.29180 10.93888 10.52991 0.069891 -0.176970 -0.174183
2.92176 11.18814 10.37106 -0.381105 0.095094 0.117305
4.22019 12.00187 11.31977 -0.176881 0.133687 -0.064108
4.19639 12.10034 9.53114 0.079763 -0.031071 0.005481
6.01545 8.31632 10.77732 -0.201304 -0.049542 0.020248
7.92650 9.38439 10.16400 0.423302 0.541669 0.193243
4.68156 10.21865 10.38666 0.121370 0.390616 0.224388
-----------------------------------------------------------------------------------
total drift: -0.010596 -0.005689 0.037394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.0350914416 eV
energy without entropy= -114.0562848612 energy(sigma->0) = -114.04215591
d Force = 0.3198836E-01[ 0.224E-01, 0.416E-01] d Energy = 0.3191234E-01 0.760E-04
d Force = 0.3445349E+01[ 0.364E+01, 0.325E+01] d Ewald = 0.3445285E+01 0.641E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.031912 1 .order -0.031988 -0.041619 -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 = 1.07140
trial = 0.30200
opt step = 0.67207 (harmonic = 0.65256) maximal distance =0.06004967
next E = -114.048650 (d E = -0.04547)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9316802E-02 (-0.1211267E+01)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4556210 magnetization 0.0000000
free energy = -0.114025769571E+03 energy without entropy= -0.114047132434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2202658E-01 (-0.2782073E-01)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4554714 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
0.9944
free energy = -0.114047796156E+03 energy without entropy= -0.114067708701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5024350E-03 (-0.7083466E-03)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4549492 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
1.0043 2.1359
free energy = -0.114047293721E+03 energy without entropy= -0.114066994331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4231892E-03 (-0.4396028E-03)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4551478 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
2.4004 0.8660 0.8660
free energy = -0.114047716910E+03 energy without entropy= -0.114067992729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5705453E-04 (-0.1058286E-03)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4552729 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
2.4485 0.9528 0.9528 0.8156
free energy = -0.114047773964E+03 energy without entropy= -0.114067723579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3264830E-05 (-0.2795386E-04)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550678 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 = -0.114047777229E+03 energy without entropy= -0.114067550932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1948667E-04 (-0.3771552E-05)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550819 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 = -0.114047796716E+03 energy without entropy= -0.114067625412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4138300E-04 (-0.1326616E-05)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550876 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 = -0.114047838099E+03 energy without entropy= -0.114067649746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2656970E-04 (-0.4268496E-06)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550892 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
2.4004 2.3139 1.3120 1.3120 0.8864 0.8864 0.8959 0.8959
free energy = -0.114047864669E+03 energy without entropy= -0.114067661065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4110073E-04 (-0.2840351E-06)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550940 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 = -0.114047905769E+03 energy without entropy= -0.114067684655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3496224E-04 (-0.3513878E-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= 1.5039
3.5540 2.4858 1.6844 1.6844 0.8898 0.8898 1.0471 1.0471 0.8782 0.8782
free energy = -0.114047940732E+03 energy without entropy= -0.114067708324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2428771E-04 (-0.1959756E-06)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550947 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
4.2928 2.4791 1.8074 1.8074 1.3070 0.8872 0.8872 0.9664 0.9664 0.7943
0.7943
free energy = -0.114047965019E+03 energy without entropy= -0.114067729239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1120138E-04 (-0.9863211E-07)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550967 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6010
4.8363 2.5323 2.2113 1.6063 1.6063 0.8928 0.8928 1.0561 1.0561 0.9540
0.9540 0.6144
free energy = -0.114047976221E+03 energy without entropy= -0.114067737936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8569842E-05 (-0.5948805E-07)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550967 magnetization 0.0000000
free energy = -0.114047984790E+03 energy without entropy= -0.114067744460E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -24.8404 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 -24.8404 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 0.6011 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 1602.96348 2464.79156 550.80550 90.31422 -694.13934 -468.17318
Hartree 2067.55446 2986.62437 1489.58107 53.44359 -548.29153 -378.97037
E(xc) -214.82224 -214.63121 -215.67605 0.21033 -0.30574 -0.01618
Local -4226.03618 -6014.21380 -2620.25063 -137.28647 1240.95865 844.20955
n-local -87.52325 -91.40877 -99.87798 0.54718 -4.38826 -4.13150
augment 13.24231 14.58278 16.38252 -0.21720 0.66842 0.94216
Kinetic 841.90896 849.34153 874.29692 -7.70239 5.58445 6.12541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7683148 -3.9694005 -3.7944975 -0.6907367 0.0866398 -0.0141144
in kB -0.2360962 -0.5299736 -0.5066215 -0.0922236 0.0115677 -0.0018845
external PRESSURE = -0.4242304 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.718E-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 -.760E-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 0.482E-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 0.213E-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 -.971E-06 -.915E-04 0.527E-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 0.944E-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 -.574E-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 -.972E-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 0.507E-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 0.601E-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 -.374E-03
-.159E+03 0.152E+03 -.325E+02 0.155E+03 -.184E+03 0.439E+02 0.320E+01 0.321E+02 -.111E+02 0.284E-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 -.995E-04 0.343E-03 0.261E-03
-----------------------------------------------------------------------------------------------
0.121E+02 -.644E+02 0.999E+01 0.000E+00 -.426E-13 0.409E-13 -.121E+02 0.644E+02 -.997E+01 -.119E-02 0.871E-03 -.943E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31291 9.87773 10.17296 0.046297 -0.713133 -0.190934
6.56171 11.47435 9.14159 0.176080 -0.005914 -0.105749
7.06428 12.64866 9.55745 0.139860 -0.028027 0.134520
4.81251 7.84778 11.38705 0.288130 -0.197608 -0.421262
9.09683 10.11915 9.81064 0.332781 -0.072733 -0.104831
3.97191 11.45850 10.40386 -0.405231 -0.006046 -0.039610
6.14537 11.45123 8.12742 -0.232562 0.090264 -0.046210
6.99379 13.56611 8.95454 0.124598 -0.193972 -0.021509
7.57900 12.77041 10.52537 -0.281172 -0.014507 -0.138830
5.06347 6.85322 11.79015 -0.040829 0.063964 0.094891
4.44227 8.50611 12.19172 0.171182 -0.039469 -0.094942
4.00645 7.71994 10.64599 -0.031300 0.063246 0.027444
9.89965 9.36127 9.83089 0.118634 0.267237 0.038004
9.06034 10.55370 8.79043 -0.142015 -0.086930 0.203636
9.32487 10.94004 10.52271 0.026633 -0.257943 -0.154197
2.90772 11.18526 10.37438 -0.136404 0.162053 0.157967
4.19816 12.02597 11.31714 -0.126548 0.125565 0.054350
4.17613 12.09921 9.53627 0.138921 0.019725 -0.086625
6.01882 8.31733 10.75831 -0.393417 0.118677 0.082932
7.92918 9.40523 10.17915 -0.061899 0.483456 0.323982
4.67644 10.23416 10.40296 0.288260 0.222095 0.286974
-----------------------------------------------------------------------------------
total drift: -0.002678 0.002060 0.027264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.0479847905 eV
energy without entropy= -114.0677444600 energy(sigma->0) = -114.05457135
d Force = 0.1290068E-01[-0.160E-02, 0.274E-01] d Energy = 0.1289335E-01 0.734E-05
d Force = 0.4762111E+01[ 0.506E+01, 0.446E+01] d Ewald = 0.4762078E+01 0.325E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2509008E-01 (-0.8427810E+00)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4633173 magnetization -0.0000001
free energy = -0.114073066297E+03 energy without entropy= -0.114092117866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1490623E-01 (-0.1886751E-01)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4630416 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
0.9109
free energy = -0.114087972527E+03 energy without entropy= -0.114106345787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.4779102E-03 (-0.4036257E-03)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4622458 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
0.9753 2.1985
free energy = -0.114087494617E+03 energy without entropy= -0.114106051471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2810036E-03 (-0.2913112E-03)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4631738 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
2.2983 0.9188 0.9188
free energy = -0.114087775620E+03 energy without entropy= -0.114106185826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3259230E-04 (-0.7196480E-04)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4629693 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
2.4362 1.0683 1.0683 0.8126
free energy = -0.114087808213E+03 energy without entropy= -0.114105921836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9202718E-06 (-0.1189023E-04)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4625461 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
2.3372 0.9846 0.9846 1.0513 1.0513
free energy = -0.114087809133E+03 energy without entropy= -0.114105815987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6991002E-05 (-0.1350961E-05)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4625461 magnetization 0.0000000
free energy = -0.114087816124E+03 energy without entropy= -0.114105823634E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 1607.47654 2459.79273 551.43289 88.19353 -692.91471 -468.34885
Hartree 2069.68772 2983.80548 1489.91555 51.59479 -546.34852 -378.21049
E(xc) -214.89198 -214.72844 -215.75407 0.20505 -0.30578 -0.02263
Local -4231.97069 -6006.70073 -2621.28101 -133.43506 1237.46049 843.37375
n-local -87.84203 -91.66751 -100.18453 0.59178 -4.36527 -4.15020
augment 13.27973 14.67281 16.42299 -0.20846 0.67294 0.95476
Kinetic 841.59269 850.13093 875.06522 -7.57390 5.58112 6.50939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7238730 -3.7505778 -3.4388073 -0.6322627 -0.2197371 0.1057149
in kB -0.2301625 -0.5007576 -0.4591316 -0.0844164 -0.0293381 0.0141145
external PRESSURE = -0.3966839 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.170E-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 -.853E-13 -.355E-13 0.213E-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 0.101745 -0.455340 -0.181829
6.56188 11.47382 9.13393 0.161342 -0.035759 -0.071172
7.06551 12.64723 9.55548 0.019509 -0.201136 0.022550
4.81982 7.84354 11.37894 0.058209 -0.072911 -0.200824
9.10412 10.11306 9.81352 0.245660 0.069204 -0.066773
3.96039 11.46122 10.40852 -0.275201 0.140003 -0.024068
6.14715 11.44486 8.12036 -0.232648 0.144177 -0.081280
6.99530 13.56503 8.96061 0.114658 -0.093777 -0.117752
7.57347 12.76746 10.52056 -0.194162 -0.022149 0.026415
5.07600 6.85198 11.78458 -0.043944 0.039784 0.082970
4.44616 8.50311 12.19081 0.238686 -0.154048 -0.232963
4.00738 7.71616 10.64482 -0.030199 0.039117 0.022635
9.89498 9.34910 9.83387 0.210421 0.161156 0.041341
9.06720 10.54550 8.79650 -0.145557 -0.056793 0.077491
9.34466 10.93604 10.51571 0.060278 -0.213979 -0.089940
2.89705 11.18652 10.37918 -0.131998 0.118486 0.150871
4.18299 12.04233 11.31659 -0.146078 0.076760 0.023878
4.16681 12.09891 9.53770 0.112482 0.001339 -0.075396
6.01366 8.32008 10.74871 -0.216946 0.093879 -0.009520
7.92962 9.42617 10.19388 -0.161162 0.295709 0.397937
4.67868 10.24724 10.41769 0.254906 0.126277 0.305427
-----------------------------------------------------------------------------------
total drift: 0.000101 -0.005881 0.020781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.0878161239 eV
energy without entropy= -114.1058236340 energy(sigma->0) = -114.09381863
d Force = 0.4002575E-01[ 0.337E-01, 0.464E-01] d Energy = 0.3983133E-01 0.194E-03
d Force =-0.1412014E+00[ 0.876E-01,-0.370E+00] d Ewald =-0.1416218E+00 0.420E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.039831 1 .order -0.040026 -0.046395 -0.033657
(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 = 0.57484
trial = 0.37601
opt step = 1.36952 (harmonic = 1.36952) maximal distance =0.07627353
next E = -114.132475 (d E = -0.08449)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6769563E-01 (-0.5885201E+01)
number of electron 54.0000033 magnetization 0.0000001
augmentation part 2.4812868 magnetization 0.0000001
free energy = -0.114020113504E+03 energy without entropy= -0.114034206997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1163698E+00 (-0.1388700E+00)
number of electron 54.0000033 magnetization 0.0000001
augmentation part 2.4872198 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8706
0.8706
free energy = -0.114136483321E+03 energy without entropy= -0.114149221915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5519811E-02 (-0.2612874E-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 = -0.114130963510E+03 energy without entropy= -0.114143697115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5044999E-03 (-0.1932618E-02)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4808974 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
2.2564 0.9227 0.9227
free energy = -0.114130459010E+03 energy without entropy= -0.114143025948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3549047E-03 (-0.4891618E-03)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4813250 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
2.4103 1.0454 1.0454 0.8057
free energy = -0.114130813914E+03 energy without entropy= -0.114143086475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4088873E-04 (-0.8770943E-04)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4805481 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 = -0.114130854803E+03 energy without entropy= -0.114143062497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3475109E-04 (-0.1170538E-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 = -0.114130889554E+03 energy without entropy= -0.114143098256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1216973E-03 (-0.6696721E-05)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4811218 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 0.9740
free energy = -0.114131011251E+03 energy without entropy= -0.114143192357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9163631E-04 (-0.2371020E-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 1.3066 1.3066 0.9940 0.9940 0.8972 0.8972
free energy = -0.114131102888E+03 energy without entropy= -0.114143254693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1549247E-03 (-0.1627902E-05)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4811145 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
3.0972 2.6109 1.5038 1.5038 0.9868 0.9868 0.8895 0.9492 0.9492
free energy = -0.114131257812E+03 energy without entropy= -0.114143383388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1390378E-03 (-0.1782636E-05)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4811461 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
3.7158 2.5352 1.5546 1.5546 1.0241 1.0241 1.0362 1.0362 0.8535 0.8535
free energy = -0.114131396850E+03 energy without entropy= -0.114143506079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7235228E-04 (-0.6566605E-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= 1.5219
3.8378 2.5402 1.5098 1.5098 1.2966 1.2966 0.9953 0.9953 0.8974 0.9313
0.9313
free energy = -0.114131469202E+03 energy without entropy= -0.114143580088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4576985E-04 (-0.2269125E-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= 1.5885
4.6835 2.5171 1.9683 1.4871 1.4871 1.0133 1.0133 1.1581 1.1581 0.9023
0.9023 0.7714
free energy = -0.114131514972E+03 energy without entropy= -0.114143624656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4615393E-04 (-0.2450153E-06)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4811354 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
5.7089 2.5352 2.1102 1.4574 1.4574 1.2882 1.2882 0.9978 0.9978 0.9031
0.9031 0.9012 0.6611
free energy = -0.114131561126E+03 energy without entropy= -0.114143666417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2310984E-04 (-0.1516326E-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 2.7313 2.2258 1.6276 1.6276 1.1931 1.1931 1.0072 1.0072 1.0445
1.0445 0.8800 0.8800 0.6101
free energy = -0.114131584236E+03 energy without entropy= -0.114143687883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 16) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1957362E-04 (-0.8194365E-07)
number of electron 54.0000033 magnetization 0.0000001
augmentation part 2.4811418 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
7.0703 3.2206 2.4827 1.7205 1.7205 1.3618 1.3618 0.9923 0.9923 1.0442
1.0442 0.9374 0.9374 0.8625 0.6039
free energy = -0.114131603810E+03 energy without entropy= -0.114143707520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1700825E-04 (-0.7022339E-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
7.2914 3.5746 2.5512 1.6610 1.6610 1.4096 1.4096 0.9949 0.9949 1.0867
1.0867 0.9262 0.9262 0.8189 0.8189 0.6003
free energy = -0.114131620818E+03 energy without entropy= -0.114143725921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6025947E-05 (-0.2445216E-07)
number of electron 54.0000033 magnetization 0.0000001
augmentation part 2.4811423 magnetization 0.0000000
free energy = -0.114131626844E+03 energy without entropy= -0.114143732191E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3854 2 -58.5086 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 1616.01565 2445.97398 554.86281 82.41350 -688.09249 -468.08545
Hartree 2073.50202 2975.36656 1491.42702 46.34173 -540.14005 -375.81122
E(xc) -215.03991 -214.94871 -215.92606 0.18870 -0.30350 -0.04010
Local -4242.69372 -5985.36005 -2626.08471 -122.61964 1225.66343 840.19107
n-local -88.68456 -92.32773 -100.84866 0.74250 -4.28764 -4.15185
augment 13.37789 14.89945 16.49583 -0.19225 0.67039 0.97345
Kinetic 840.65861 852.17963 876.65192 -7.33226 5.34853 7.35236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9198638 -3.2727162 -2.4777077 -0.4577209 -1.1413391 0.4282577
in kB -0.2563302 -0.4369560 -0.3308106 -0.0611125 -0.1523856 0.0571787
external PRESSURE = -0.3413656 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.309E+00 -.127E+01 0.744E+00 0.102E-03 -.461E-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 0.435E-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 -.740E-04 0.887E-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 -.163E-04 0.200E-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 -.508E-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 0.943E-05 0.562E-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 0.814E-05
-.371E+02 -.428E+02 -.538E+02 0.398E+02 0.434E+02 0.594E+02 -.269E+01 -.670E+00 -.512E+01 -.910E-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 0.838E-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 -.172E-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 0.109E-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 0.313E-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 -.766E-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 0.419E-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 0.480E-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 -.177E-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 0.426E-13 -.782E-13 -.138E+02 0.602E+02 -.135E+02 0.485E-03 0.316E-03 -.596E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29859 9.87133 10.15862 0.296270 0.361003 -0.199932
6.56233 11.47244 9.11368 0.110058 -0.140794 0.015405
7.06874 12.64347 9.55030 -0.301198 -0.657888 -0.301840
4.83914 7.83236 11.35750 -0.542975 0.203585 0.406176
9.12336 10.09698 9.82111 0.003037 0.421469 0.075149
3.92996 11.46841 10.42083 0.065927 0.520945 0.017658
6.15187 11.42806 8.10173 -0.231662 0.289477 -0.169257
6.99927 13.56216 8.97665 0.090269 0.177852 -0.372529
7.55887 12.75965 10.50785 0.037803 -0.045948 0.491407
5.10912 6.84871 11.76986 -0.052544 -0.022643 0.046002
4.45645 8.49519 12.18841 0.402477 -0.428224 -0.576219
4.00981 7.70617 10.64173 -0.018200 -0.023382 0.011421
9.88264 9.31694 9.84173 0.428337 -0.123025 0.056233
9.08532 10.52384 8.81256 -0.164314 0.023057 -0.263416
9.39697 10.92547 10.49721 0.147356 -0.126741 0.055257
2.86885 11.18985 10.39188 -0.119809 0.000858 0.138174
4.14292 12.08555 11.31515 -0.202885 -0.069644 -0.072684
4.14220 12.09810 9.54146 0.041796 -0.051214 -0.041283
6.00001 8.32733 10.72335 0.239682 -0.011024 -0.245094
7.93079 9.48150 10.23279 -0.439283 -0.155686 0.577859
4.68460 10.28181 10.45660 0.209858 -0.142033 0.351513
-----------------------------------------------------------------------------------
total drift: 0.005592 0.012823 -0.007191
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.1316268439 eV
energy without entropy= -114.1437321907 energy(sigma->0) = -114.13566196
d Force = 0.4491478E-01[ 0.901E-03, 0.889E-01] d Energy = 0.4381072E-01 0.110E-02
d Force = 0.1854820E+01[ 0.348E+01, 0.231E+00] d Ewald = 0.1849676E+01 0.514E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1987695E-01 (-0.5659964E+00)
number of electron 54.0000050 magnetization 0.0000001
augmentation part 2.4826256 magnetization 0.0000000
free energy = -0.114151497764E+03 energy without entropy= -0.114163438093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1031649E-01 (-0.1287423E-01)
number of electron 54.0000050 magnetization 0.0000001
augmentation part 2.4810997 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
0.8638
free energy = -0.114161814255E+03 energy without entropy= -0.114173717626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1390712E-03 (-0.2813442E-03)
number of electron 54.0000050 magnetization 0.0000000
augmentation part 2.4812322 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
0.9679 2.2217
free energy = -0.114161675184E+03 energy without entropy= -0.114173608928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3672498E-03 (-0.1922720E-03)
number of electron 54.0000050 magnetization 0.0000000
augmentation part 2.4816662 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
2.2476 0.9299 0.9299
free energy = -0.114162042434E+03 energy without entropy= -0.114174009248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2136287E-04 (-0.4356900E-04)
number of electron 54.0000050 magnetization 0.0000000
augmentation part 2.4814999 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
2.4362 0.8027 1.1643 1.1643
free energy = -0.114162063797E+03 energy without entropy= -0.114174007640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1042268E-04 (-0.9716639E-05)
number of electron 54.0000050 magnetization 0.0000000
augmentation part 2.4813709 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
2.3679 1.0778 1.0778 0.8670 0.8670
free energy = -0.114162074219E+03 energy without entropy= -0.114174008264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2625782E-05 (-0.1039818E-05)
number of electron 54.0000050 magnetization 0.0000000
augmentation part 2.4813709 magnetization 0.0000000
free energy = -0.114162076845E+03 energy without entropy= -0.114174015843E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -58.6762 4 -59.1752 5 -59.3251
6 -59.4798 7 -42.0290 8 -42.0226 9 -42.0944 10 -41.4531
11 -41.2523 12 -41.4211 13 -41.7018 14 -41.6682 15 -41.7029
16 -41.8309 17 -41.7804 18 -41.7322 19 -80.0667 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 -25.4322 1.00000
2 -24.8273 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 -12.9306 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 -8.3895 1.00000
21 -7.4420 1.00000
22 -7.0778 1.00000
23 -6.7306 1.00000
24 -6.5521 1.00000
25 -6.5045 1.00000
26 -6.1501 1.00042
27 -5.7747 0.99958
28 -1.4250 -0.00000
29 -1.2402 -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 0.1053 0.00000
36 0.2066 0.00000
37 0.2952 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 -25.4322 1.00000
2 -24.8273 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 -12.9306 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 -8.3895 1.00000
21 -7.4420 1.00000
22 -7.0778 1.00000
23 -6.7306 1.00000
24 -6.5521 1.00000
25 -6.5045 1.00000
26 -6.1501 1.00042
27 -5.7747 0.99958
28 -1.4250 -0.00000
29 -1.2402 -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
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
9.931 -5.027 -1.266 0.758 -0.110 0.525 -0.314 0.048
-5.027 2.748 0.918 -0.547 0.095 -0.352 0.209 -0.037
-1.266 0.918 5.090 -1.397 -0.485 -1.568 0.463 0.200
0.758 -0.547 -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 1615.41037 2441.51208 557.76431 80.73982 -685.80470 -467.29765
Hartree 2073.55838 2972.46719 1492.48442 45.00805 -538.65084 -375.07060
E(xc) -215.04270 -214.95817 -215.91619 0.18481 -0.30104 -0.04114
Local -4242.19792 -5978.19889 -2629.83511 -119.65185 1221.99776 838.56096
n-local -88.62371 -92.33838 -100.88159 0.75290 -4.35956 -4.15428
augment 13.37461 14.92905 16.48687 -0.18112 0.68331 0.98008
Kinetic 840.27363 852.49696 876.63547 -7.18375 5.48540 7.55282
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3031882 -3.1460252 -2.3176694 -0.3311361 -0.9496594 0.5301877
in kB -0.3075097 -0.4200409 -0.3094431 -0.0442116 -0.1267936 0.0707879
external PRESSURE = -0.3456645 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.681E-03 -.446E-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 -.201E-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 -.713E-03 -.439E-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 -.259E-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 -.471E-02 0.320E-03 -.213E-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 0.596E-03 -.645E-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 0.341E-03 0.630E-03 -.779E-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 -.219E-03
0.956E+00 0.792E+02 -.378E+02 0.401E+00 -.842E+02 0.399E+02 -.143E+01 0.501E+01 -.209E+01 0.154E-04 -.604E-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 -.280E-03 -.131E-02 -.335E-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 0.101E-04 -.631E-03 -.378E-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 -.417E-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 0.128E-02 -.585E-03 -.912E-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 -.489E-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 0.160E-03 -.212E-03
0.166E+02 -.584E+02 -.595E+02 -.157E+02 0.615E+02 0.639E+02 -.105E+01 -.313E+01 -.441E+01 -.108E-02 0.562E-03 0.295E-04
0.254E+02 -.581E+02 0.508E+02 -.243E+02 0.612E+02 -.553E+02 -.109E+01 -.322E+01 0.445E+01 -.926E-03 0.600E-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 -.666E-04 -.409E-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 -.516E-02 0.743E-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 -.246E-02 0.119E-01
-----------------------------------------------------------------------------------------------
0.142E+02 -.591E+02 0.145E+02 0.000E+00 -.711E-14 0.142E-13 -.142E+02 0.591E+02 -.146E+02 0.862E-02 -.160E-01 -.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29786 9.87271 10.15418 0.219675 0.448913 -0.126306
6.56328 11.47100 9.10807 -0.027064 -0.330533 -0.140868
7.06740 12.63750 9.54658 -0.188607 -0.375019 -0.188074
4.84056 7.83072 11.35446 -0.447675 0.122842 0.320432
9.12883 10.09557 9.82382 -0.080514 0.259326 0.095464
3.92184 11.47433 10.42444 0.116989 0.394115 0.020990
6.15147 11.42546 8.09519 -0.203699 0.309161 -0.134056
7.00107 13.56267 8.97841 0.083283 0.100616 -0.355940
7.55502 12.75710 10.50792 0.004425 -0.086670 0.425253
5.11810 6.84761 11.76604 -0.074462 0.001136 0.026335
4.46237 8.48975 12.18343 0.356786 -0.346015 -0.482890
4.01036 7.70317 10.64094 -0.036204 -0.038751 0.009051
9.88234 9.30692 9.84437 0.353746 -0.088976 0.056810
9.08923 10.51788 8.81514 -0.178091 0.030215 -0.307216
9.41287 10.92154 10.49239 0.170984 -0.045210 0.130274
2.85998 11.19080 10.39650 -0.044831 -0.006542 0.128175
4.13006 12.09726 11.31419 -0.192288 -0.053812 -0.039847
4.13555 12.09750 9.54221 0.034888 -0.033415 -0.066496
5.99793 8.32930 10.71434 0.229318 -0.056503 -0.260925
7.92784 9.49600 10.24811 -0.236842 -0.141240 0.544813
4.68784 10.29054 10.47024 0.140183 -0.063638 0.345020
-----------------------------------------------------------------------------------
total drift: 0.002499 0.022378 -0.025404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.1620768450 eV
energy without entropy= -114.1740158426 energy(sigma->0) = -114.16605651
d Force = 0.3049898E-01[ 0.277E-01, 0.333E-01] d Energy = 0.3045000E-01 0.490E-04
d Force = 0.2165671E+01[ 0.231E+01, 0.202E+01] d Ewald = 0.2165806E+01-0.136E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.030450 1 .order -0.030499 -0.033267 -0.027731
(g-gl).g = 0.229E+00 g.g = 0.214E+00 gl.gl = 0.126E+00
g(Force) = 0.214E+00 g(Stress)= 0.000E+00 ortho = 0.907E-03
gamma = 1.81871
trial = 0.15461
opt step = 0.61846 (harmonic = 0.92903) maximal distance =0.06361399
next E = -114.231573 (d E = -0.09995)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4521819E-01 (-0.5092979E+01)
number of electron 54.0000109 magnetization 0.0000000
augmentation part 2.4838871 magnetization 0.0000000
free energy = -0.114116856030E+03 energy without entropy= -0.114128566271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1048801E+00 (-0.1236719E+00)
number of electron 54.0000109 magnetization 0.0000000
augmentation part 2.4846731 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8407
0.8407
free energy = -0.114221736135E+03 energy without entropy= -0.114233419461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.3895046E-02 (-0.2196327E-02)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4817532 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
0.9756 2.1123
free energy = -0.114217841089E+03 energy without entropy= -0.114229540112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8197612E-03 (-0.1805803E-02)
number of electron 54.0000109 magnetization 0.0000000
augmentation part 2.4802068 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
2.2173 0.9181 0.9181
free energy = -0.114218660850E+03 energy without entropy= -0.114230381038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2514582E-03 (-0.3814162E-03)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4807431 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
2.4233 1.1115 1.1115 0.8205
free energy = -0.114218912308E+03 energy without entropy= -0.114230613764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1204320E-03 (-0.1072134E-03)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4807192 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 = -0.114219032740E+03 energy without entropy= -0.114230728145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2714873E-04 (-0.1223286E-04)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4808728 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
2.4921 1.4755 1.2269 0.8323 1.0500 1.0500
free energy = -0.114219059889E+03 energy without entropy= -0.114230757664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1264917E-03 (-0.8595038E-05)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4808847 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
2.5712 1.8762 0.9296 0.9296 1.0248 0.9279 0.9279
free energy = -0.114219186381E+03 energy without entropy= -0.114230883442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5603798E-04 (-0.1116582E-05)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4809107 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 0.8907 0.8907
free energy = -0.114219242419E+03 energy without entropy= -0.114230938652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8170538E-04 (-0.2060522E-05)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4809276 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
2.6087 2.0963 1.4501 1.4501 0.9850 0.9850 0.8317 0.9195 0.9195
free energy = -0.114219324124E+03 energy without entropy= -0.114231019512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7911297E-04 (-0.4019385E-06)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4809324 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
3.5348 2.5258 1.7696 0.9874 0.9874 1.0776 1.0776 1.0940 0.8662 0.8662
free energy = -0.114219403237E+03 energy without entropy= -0.114231098047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 12) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.6781954E-04 (-0.5254754E-06)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4809262 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
4.0750 2.5072 1.5861 1.0028 1.0028 1.3344 1.3344 1.1400 0.9298 0.9298
0.8150
free energy = -0.114219471057E+03 energy without entropy= -0.114231165681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4167066E-04 (-0.2530031E-06)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4809147 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
4.7642 2.4623 1.9540 1.5144 1.5144 0.9936 0.9936 0.9798 0.9798 0.8387
0.8387 0.8606
free energy = -0.114219512727E+03 energy without entropy= -0.114231207837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1936707E-04 (-0.8473879E-07)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4809142 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
5.1971 2.5134 2.1298 1.4525 1.4525 0.9944 0.9944 1.1924 1.1924 0.9094
0.9094 0.8455 0.6962
free energy = -0.114219532094E+03 energy without entropy= -0.114231227062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1358485E-04 (-0.5523826E-07)
number of electron 54.0000108 magnetization -0.0000000
augmentation part 2.4809170 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6643
6.3488 2.6743 2.3785 1.6448 1.4563 1.4563 0.9942 0.9942 1.0139 1.0139
0.9319 0.8907 0.8907 0.6114
free energy = -0.114219545679E+03 energy without entropy= -0.114231240448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1035414E-04 (-0.3433653E-07)
number of electron 54.0000108 magnetization -0.0000000
augmentation part 2.4809185 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6877
6.7906 2.9833 2.5179 1.6720 1.6720 0.9884 0.9884 1.0868 1.0868 1.1443
1.1443 0.9066 0.9066 0.8209 0.6065
free energy = -0.114219556033E+03 energy without entropy= -0.114231250833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5874951E-05 (-0.1675065E-07)
number of electron 54.0000108 magnetization -0.0000000
augmentation part 2.4809185 magnetization 0.0000000
free energy = -0.114219561908E+03 energy without entropy= -0.114231256815E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3116 2 -58.4800 3 -58.6725 4 -59.1606 5 -59.3515
6 -59.4714 7 -41.9651 8 -41.9414 9 -41.9995 10 -41.4265
11 -41.3646 12 -41.4469 13 -41.6785 14 -41.7495 15 -41.8125
16 -41.7953 17 -41.7917 18 -41.7587 19 -80.0485 20 -80.1161
21 -80.2404
E-fermi : -5.5864 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 -25.3375 1.00000
2 -24.6879 1.00000
3 -24.2775 1.00000
4 -18.7072 1.00000
5 -17.1782 1.00000
6 -16.6662 1.00000
7 -16.1111 1.00000
8 -14.1766 1.00000
9 -12.9033 1.00000
10 -12.0097 1.00000
11 -11.5473 1.00000
12 -10.9624 1.00000
13 -10.8244 1.00000
14 -10.6548 1.00000
15 -10.5635 1.00000
16 -10.3144 1.00000
17 -10.0745 1.00000
18 -9.9058 1.00000
19 -9.7565 1.00000
20 -8.3035 1.00000
21 -7.4241 1.00000
22 -7.0766 1.00000
23 -6.7630 1.00000
24 -6.5232 1.00000
25 -6.4697 1.00000
26 -6.1813 1.00011
27 -5.7547 0.99989
28 -1.3491 -0.00000
29 -1.1416 -0.00000
30 -0.9938 -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 0.5555 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
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3375 1.00000
2 -24.6879 1.00000
3 -24.2775 1.00000
4 -18.7072 1.00000
5 -17.1782 1.00000
6 -16.6662 1.00000
7 -16.1111 1.00000
8 -14.1766 1.00000
9 -12.9033 1.00000
10 -12.0097 1.00000
11 -11.5473 1.00000
12 -10.9624 1.00000
13 -10.8244 1.00000
14 -10.6548 1.00000
15 -10.5635 1.00000
16 -10.3144 1.00000
17 -10.0745 1.00000
18 -9.9058 1.00000
19 -9.7565 1.00000
20 -8.3035 1.00000
21 -7.4241 1.00000
22 -7.0766 1.00000
23 -6.7630 1.00000
24 -6.5232 1.00000
25 -6.4697 1.00000
26 -6.1813 1.00011
27 -5.7547 0.99989
28 -1.3491 -0.00000
29 -1.1416 -0.00000
30 -0.9938 -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 0.5947 0.00000
48 0.6289 0.00000
49 0.6659 0.00000
50 0.6704 0.00000
51 0.7079 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
10.061 -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 5.153 -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 1610.64718 2427.62202 568.14349 76.17253 -677.35909 -463.81970
Hartree 2072.01384 2962.87210 1496.47769 41.04747 -533.17319 -372.35755
E(xc) -215.02901 -214.95976 -215.86065 0.17293 -0.29060 -0.04337
Local -4236.21526 -5955.24297 -2643.48767 -111.17837 1208.45772 832.14070
n-local -88.41274 -92.32689 -100.92360 0.77232 -4.57154 -4.16299
augment 13.36474 15.01443 16.43867 -0.15027 0.71943 0.99853
Kinetic 839.06925 853.24731 876.37725 -6.73622 5.86989 8.12605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6178515 -2.8296227 -1.8906737 0.1003936 -0.3473945 0.8816709
in kB -0.4830366 -0.3777964 -0.2524329 0.0134040 -0.0463823 0.1177161
external PRESSURE = -0.3710887 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.792E+00 0.633E-04 0.154E-04 -.185E-05
0.571E+01 -.329E+02 0.137E+03 -.573E+01 0.291E+02 -.136E+03 -.425E+00 0.285E+01 -.207E+01 -.544E-04 0.569E-07 -.361E-05
-.689E+02 -.204E+03 0.504E+01 0.695E+02 0.205E+03 -.529E+01 -.408E+00 -.373E+00 0.417E+00 -.722E-04 -.637E-04 -.163E-04
0.144E+03 0.164E+03 -.109E+03 -.150E+03 -.167E+03 0.112E+03 0.529E+01 0.223E+01 -.318E+01 0.470E-04 0.338E-05 -.792E-04
-.231E+03 -.240E+02 0.451E+02 0.237E+03 0.262E+02 -.472E+02 -.599E+01 -.239E+01 0.225E+01 -.425E-05 -.487E-04 0.292E-04
0.184E+03 -.153E+03 -.114E+02 -.188E+03 0.158E+03 0.110E+02 0.380E+01 -.532E+01 0.482E+00 -.899E-04 0.196E-03 -.487E-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 -.227E-05 0.231E-05 0.899E-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 -.367E-05
-.377E+00 0.790E+02 -.375E+02 0.177E+01 -.839E+02 0.395E+02 -.154E+01 0.493E+01 -.206E+01 -.108E-05 -.584E-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 0.714E-05 -.171E-05 -.295E-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 0.987E-05 -.931E-05 -.542E-05
-.749E+02 0.464E+02 0.440E+01 0.788E+02 -.506E+02 -.423E+01 -.378E+01 0.423E+01 -.102E+00 0.189E-04 -.981E-05 -.670E-05
-.379E+02 -.217E+02 0.700E+02 0.375E+02 0.240E+02 -.757E+02 0.174E+00 -.222E+01 0.532E+01 0.110E-04 -.123E-04 0.208E-06
-.572E+02 -.497E+02 -.376E+02 0.592E+02 0.543E+02 0.413E+02 -.167E+01 -.436E+01 -.338E+01 0.696E-06 -.180E-04 -.525E-05
0.881E+02 -.199E+01 0.960E+00 -.933E+02 0.499E+00 -.101E+01 0.535E+01 0.147E+01 0.143E+00 -.130E-04 0.246E-04 -.379E-06
0.173E+02 -.592E+02 -.585E+02 -.165E+02 0.624E+02 0.629E+02 -.100E+01 -.326E+01 -.441E+01 -.957E-05 0.768E-06 -.188E-04
0.252E+02 -.570E+02 0.516E+02 -.240E+02 0.601E+02 -.563E+02 -.114E+01 -.315E+01 0.455E+01 -.732E-05 0.676E-05 0.105E-04
-.741E+02 0.238E+03 0.249E+01 0.104E+03 -.255E+03 -.820E+01 -.293E+02 0.175E+02 0.540E+01 -.491E-04 -.215E-05 -.570E-04
-.157E+03 0.121E+03 -.698E+02 0.153E+03 -.146E+03 0.863E+02 0.374E+01 0.254E+02 -.160E+02 -.368E-06 0.161E-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 0.791E-04
-----------------------------------------------------------------------------------------------
0.154E+02 -.558E+02 0.177E+02 -.853E-13 0.142E-13 -.497E-13 -.154E+02 0.558E+02 -.178E+02 -.546E-04 0.410E-03 0.254E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29566 9.87685 10.14087 -0.006257 0.713522 0.100759
6.56613 11.46668 9.09123 -0.438706 -0.915082 -0.622358
7.06340 12.61958 9.53542 0.160041 0.500319 0.170301
4.84481 7.82578 11.34534 -0.158270 -0.136705 0.041928
9.14524 10.09134 9.83195 -0.360829 -0.232121 0.178297
3.89747 11.49209 10.43529 0.272984 0.026325 0.043513
6.15029 11.41767 8.07558 -0.120481 0.365716 -0.029688
7.00647 13.56421 8.98370 0.059422 -0.135477 -0.312914
7.54346 12.74944 10.50812 -0.091961 -0.209292 0.227500
5.14505 6.84433 11.75458 -0.143328 0.080393 -0.036971
4.48011 8.47344 12.16850 0.215710 -0.085360 -0.187243
4.01202 7.69417 10.63857 -0.087659 -0.083496 0.001513
9.88145 9.27687 9.85230 0.123393 0.031156 0.062778
9.10094 10.50001 8.82289 -0.224827 0.051485 -0.439115
9.46058 10.90972 10.47792 0.248008 0.187002 0.343261
2.83335 11.19365 10.41037 0.176041 -0.022377 0.100097
4.09150 12.13240 11.31134 -0.161433 -0.010429 0.047683
4.11559 12.09567 9.54448 0.014685 0.014715 -0.140307
5.99171 8.33522 10.68732 0.198000 -0.194105 -0.295860
7.91900 9.53950 10.29408 0.370364 -0.098179 0.439991
4.69756 10.31671 10.51115 -0.044898 0.151990 0.306835
-----------------------------------------------------------------------------------
total drift: 0.005086 0.031348 -0.040857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.2195619082 eV
energy without entropy= -114.2312568153 energy(sigma->0) = -114.22346021
d Force = 0.5707360E-01[ 0.310E-01, 0.832E-01] d Energy = 0.5748506E-01-0.411E-03
d Force = 0.8268920E+01[ 0.959E+01, 0.694E+01] d Ewald = 0.8273960E+01-0.504E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5639775E+00 (-0.2021631E+02)
number of electron 54.0000071 magnetization -0.0000000
augmentation part 2.4767074 magnetization 0.0000001
free energy = -0.113655578547E+03 energy without entropy= -0.113667386615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5398371E+00 (-0.6209289E+00)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4953796 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
0.7631
free energy = -0.114195415696E+03 energy without entropy= -0.114207295792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.2602273E-01 (-0.1194907E-01)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4809697 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
0.9620 1.8772
free energy = -0.114169392965E+03 energy without entropy= -0.114181155975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3118654E-02 (-0.9645278E-02)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4687823 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
2.1033 0.9082 0.9082
free energy = -0.114166274311E+03 energy without entropy= -0.114177932728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6366993E-03 (-0.1896040E-02)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4726050 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
2.3763 1.0319 1.0319 0.8404
free energy = -0.114166911010E+03 energy without entropy= -0.114178588349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5737076E-03 (-0.4877812E-03)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4731420 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.3189 0.9890 0.9890 1.0184 1.0184
free energy = -0.114167484718E+03 energy without entropy= -0.114179170910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9377272E-04 (-0.4854879E-04)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4738545 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
2.4715 1.5912 1.0313 1.0313 1.0673 0.8606
free energy = -0.114167578491E+03 energy without entropy= -0.114179257793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3187181E-03 (-0.3510602E-04)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4737218 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
2.5370 1.8817 1.0089 1.0089 0.9179 0.9209 0.9209
free energy = -0.114167897209E+03 energy without entropy= -0.114179573477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1347100E-03 (-0.8693080E-05)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4737870 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
2.5583 1.9229 0.9724 0.9724 0.9121 0.9121 1.0453 1.0453
free energy = -0.114168031919E+03 energy without entropy= -0.114179711635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1554430E-03 (-0.3940637E-05)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4739185 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
2.5142 2.2252 1.6458 0.9608 0.9608 1.2723 0.8360 0.9441 0.9441
free energy = -0.114168187362E+03 energy without entropy= -0.114179867832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2748369E-03 (-0.2485849E-05)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4738957 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
3.6564 2.4830 1.7570 0.9710 0.9710 1.0773 1.0773 0.9037 0.9459 0.9459
free energy = -0.114168462199E+03 energy without entropy= -0.114180142693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1677540E-03 (-0.1725771E-05)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4738650 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
4.0357 2.4494 1.7696 0.9876 0.9876 1.2501 1.2501 0.9555 0.9555 0.8970
0.8306
free energy = -0.114168629953E+03 energy without entropy= -0.114180309987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8537499E-04 (-0.4058370E-06)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4738564 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
4.6754 2.5451 2.0696 1.5145 1.5145 0.9702 0.9702 0.9840 0.9840 0.8612
0.9900 0.9900
free energy = -0.114168715328E+03 energy without entropy= -0.114180395354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7721334E-04 (-0.4544964E-06)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4738524 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6238
5.4864 2.6404 2.2974 1.4542 1.4542 0.9712 0.9712 0.9982 0.9982 1.0699
1.0699 0.8492 0.8492
free energy = -0.114168792541E+03 energy without entropy= -0.114180472587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3609211E-04 (-0.1583597E-06)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4738530 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
6.4777 2.8346 2.4471 1.7628 1.3839 1.3839 0.9636 0.9636 1.0004 1.0004
1.0342 0.9035 0.9035 0.6538
free energy = -0.114168828633E+03 energy without entropy= -0.114180508694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2094790E-04 (-0.9606210E-07)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4738546 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
6.7263 3.0682 2.4325 1.6451 1.5849 1.5849 0.9654 0.9654 1.0293 1.0293
1.0056 1.0056 0.9520 0.8550 0.6113
free energy = -0.114168849581E+03 energy without entropy= -0.114180529754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1324970E-04 (-0.5215327E-07)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4738548 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7813
7.4534 3.5772 2.5670 1.9628 1.9628 1.3292 1.3292 0.9642 0.9642 1.0174
1.0174 1.0175 1.0175 0.8591 0.8591 0.6025
free energy = -0.114168862831E+03 energy without entropy= -0.114180543129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 18) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1200494E-04 (-0.2974083E-07)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4738539 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7663
7.7177 3.8551 2.6230 1.9437 1.9437 1.4042 1.4042 0.9645 0.9645 1.0681
1.0681 0.9452 0.9452 0.8723 0.8723 0.8353 0.6002
free energy = -0.114168874836E+03 energy without entropy= -0.114180555174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4619531E-05 (-0.1139844E-07)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4738539 magnetization -0.0000000
free energy = -0.114168879455E+03 energy without entropy= -0.114180559746E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2230 2 -58.4710 3 -58.6861 4 -59.1514 5 -59.4203
6 -59.4643 7 -41.8691 8 -41.7907 9 -41.8268 10 -41.3796
11 -41.6269 12 -41.5107 13 -41.6277 14 -41.9196 15 -42.0221
16 -41.7270 17 -41.8064 18 -41.8115 19 -80.0392 20 -80.0217
21 -80.0253
E-fermi : -5.5612 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 -25.1575 1.00000
2 -24.3515 1.00000
3 -24.0597 1.00000
4 -18.7961 1.00000
5 -17.1859 1.00000
6 -16.6360 1.00000
7 -16.2332 1.00000
8 -14.0902 1.00000
9 -12.8360 1.00000
10 -11.8150 1.00000
11 -11.4819 1.00000
12 -10.9028 1.00000
13 -10.7187 1.00000
14 -10.6154 1.00000
15 -10.4950 1.00000
16 -10.3139 1.00000
17 -10.0961 1.00000
18 -9.9273 1.00000
19 -9.7593 1.00000
20 -8.1618 1.00000
21 -7.3679 1.00000
22 -7.0479 1.00000
23 -6.8395 1.00000
24 -6.5355 1.00000
25 -6.4339 1.00000
26 -6.1623 1.00009
27 -5.7295 0.99991
28 -1.3371 -0.00000
29 -1.0983 -0.00000
30 -0.6810 -0.00000
31 -0.3373 -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 0.2879 0.00000
38 0.3060 0.00000
39 0.3819 0.00000
40 0.4494 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 0.6788 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 -25.1575 1.00000
2 -24.3515 1.00000
3 -24.0597 1.00000
4 -18.7961 1.00000
5 -17.1859 1.00000
6 -16.6360 1.00000
7 -16.2332 1.00000
8 -14.0902 1.00000
9 -12.8360 1.00000
10 -11.8150 1.00000
11 -11.4819 1.00000
12 -10.9028 1.00000
13 -10.7187 1.00000
14 -10.6154 1.00000
15 -10.4950 1.00000
16 -10.3139 1.00000
17 -10.0961 1.00000
18 -9.9273 1.00000
19 -9.7593 1.00000
20 -8.1618 1.00000
21 -7.3679 1.00000
22 -7.0479 1.00000
23 -6.8395 1.00000
24 -6.5355 1.00000
25 -6.4339 1.00000
26 -6.1623 1.00009
27 -5.7295 0.99991
28 -1.3371 -0.00000
29 -1.0983 -0.00000
30 -0.6810 -0.00000
31 -0.3373 -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 0.4494 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
19.666 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
19.666 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
10.176 -5.170 -1.275 1.147 0.348 0.527 -0.469 -0.132
-5.170 2.826 0.911 -0.812 -0.187 -0.352 0.303 0.069
-1.275 0.911 5.263 -1.400 -0.292 -1.640 0.459 0.124
1.147 -0.812 -1.400 2.663 -0.431 0.463 -0.682 0.147
0.348 -0.187 -0.292 -0.431 6.300 0.125 0.145 -2.088
0.527 -0.352 -1.640 0.463 0.125 0.536 -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 1588.08972 2397.97639 596.03768 69.34025 -653.76491 -452.17759
Hartree 2061.48665 2940.03689 1508.08479 33.39763 -517.90724 -364.84644
E(xc) -214.89384 -214.83438 -215.61941 0.15083 -0.25670 -0.04120
Local -4204.51153 -5903.50638 -2681.13283 -96.51155 1170.62425 812.82976
n-local -87.89420 -92.02110 -100.58777 0.82473 -5.05173 -4.13819
augment 13.33447 15.12783 16.31980 -0.08817 0.78584 1.02721
Kinetic 836.63699 853.93911 874.92246 -5.88066 6.45854 9.12831
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8076080 -2.3374966 -1.0311436 1.2330579 0.8880513 1.7818719
in kB -0.9089163 -0.3120903 -0.1376729 0.1646314 0.1185680 0.2379062
external PRESSURE = -0.4528932 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.324E+01 -.167E+02 0.641E+02 0.483E+01 0.185E+02 -.643E+02 -.201E+01 -.660E+00 0.904E+00 -.134E-03 0.546E-04 0.932E-05
0.821E+01 -.273E+02 0.146E+03 -.883E+01 0.228E+02 -.145E+03 -.643E+00 0.238E+01 -.228E+01 -.237E-04 0.104E-04 0.306E-04
-.705E+02 -.207E+03 0.699E+01 0.716E+02 0.209E+03 -.672E+01 -.116E+00 0.377E+00 0.692E+00 -.391E-04 -.379E-04 0.373E-06
0.141E+03 0.167E+03 -.106E+03 -.146E+03 -.170E+03 0.109E+03 0.548E+01 0.203E+01 -.368E+01 -.210E-04 0.622E-04 -.211E-04
-.225E+03 -.103E+02 0.462E+02 0.230E+03 0.113E+02 -.482E+02 -.609E+01 -.223E+01 0.245E+01 0.946E-04 0.533E-04 -.597E-04
0.184E+03 -.143E+03 -.757E+01 -.188E+03 0.147E+03 0.697E+01 0.395E+01 -.517E+01 0.715E+00 0.620E-04 -.999E-04 0.249E-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 0.627E-06 0.123E-05 0.138E-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 -.168E-04 0.387E-05
-.348E+02 -.446E+02 -.531E+02 0.369E+02 0.450E+02 0.577E+02 -.231E+01 -.843E+00 -.482E+01 -.114E-04 -.969E-05 -.907E-05
-.300E+01 0.785E+02 -.369E+02 0.444E+01 -.830E+02 0.387E+02 -.174E+01 0.476E+01 -.198E+01 -.480E-05 0.608E-05 -.875E-05
0.406E+02 -.583E+01 -.735E+02 -.426E+02 0.982E+01 0.785E+02 0.194E+01 -.348E+01 -.447E+01 0.594E-06 0.135E-04 -.203E-04
0.710E+02 0.390E+02 0.299E+02 -.755E+02 -.399E+02 -.335E+02 0.432E+01 0.664E+00 0.358E+01 0.393E-05 0.132E-04 0.417E-05
-.709E+02 0.488E+02 0.460E+01 0.740E+02 -.527E+02 -.442E+01 -.341E+01 0.423E+01 -.904E-01 0.637E-05 0.111E-04 -.756E-05
-.373E+02 -.194E+02 0.705E+02 0.367E+02 0.217E+02 -.767E+02 0.217E+00 -.215E+01 0.551E+01 0.466E-05 -.601E-06 0.785E-05
-.606E+02 -.492E+02 -.348E+02 0.631E+02 0.543E+02 0.389E+02 -.214E+01 -.457E+01 -.336E+01 0.221E-05 -.642E-05 -.152E-04
0.863E+02 0.256E-01 0.820E+00 -.909E+02 -.158E+01 -.862E+00 0.515E+01 0.153E+01 0.957E-01 0.586E-05 -.645E-05 0.481E-05
0.188E+02 -.605E+02 -.561E+02 -.180E+02 0.641E+02 0.606E+02 -.885E+00 -.350E+01 -.436E+01 0.502E-05 -.139E-04 -.373E-05
0.247E+02 -.546E+02 0.531E+02 -.235E+02 0.577E+02 -.581E+02 -.123E+01 -.300E+01 0.473E+01 0.861E-05 -.853E-05 0.382E-05
-.677E+02 0.240E+03 0.203E+02 0.960E+02 -.257E+03 -.265E+02 -.282E+02 0.173E+02 0.588E+01 -.106E-03 0.127E-03 -.392E-05
-.162E+03 0.978E+02 -.949E+02 0.161E+03 -.118E+03 0.115E+03 0.271E+01 0.206E+02 -.195E+02 -.540E-04 0.834E-04 -.899E-04
0.163E+03 0.538E+00 -.694E+02 -.169E+03 -.249E+02 0.809E+02 0.504E+01 0.249E+02 -.114E+02 0.387E-04 -.409E-04 0.879E-04
-----------------------------------------------------------------------------------------------
0.177E+02 -.488E+02 0.240E+02 0.284E-13 0.533E-13 -.142E-13 -.177E+02 0.488E+02 -.240E+02 -.166E-03 0.195E-03 -.478E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29128 9.88513 10.11426 -0.417619 1.160252 0.621115
6.57183 11.45803 9.05754 -1.262576 -2.159434 -1.613271
7.05541 12.58375 9.51310 0.887989 2.393772 0.957874
4.85332 7.81590 11.32711 0.459220 -0.746158 -0.628841
9.17806 10.08289 9.84822 -0.952469 -1.177870 0.426868
3.84874 11.52762 10.45699 0.579261 -0.659747 0.114548
6.14793 11.40208 8.03635 0.043119 0.463018 0.169988
7.01726 13.56730 8.99426 0.004292 -0.625108 -0.251083
7.52036 12.73413 10.50852 -0.265246 -0.459693 -0.167972
5.19893 6.83777 11.73165 -0.297902 0.264516 -0.176187
4.51560 8.44082 12.13863 -0.085929 0.508303 0.494721
4.01535 7.67617 10.63383 -0.179842 -0.170154 -0.013354
9.87966 9.21676 9.86817 -0.345070 0.345945 0.094524
9.12437 10.46426 8.83837 -0.341272 0.090239 -0.696073
9.55600 10.88610 10.44898 0.397281 0.583393 0.713626
2.78010 11.19934 10.43810 0.612789 -0.028547 0.052864
4.01436 12.20267 11.30562 -0.106090 0.047838 0.169738
4.07566 12.09201 9.54903 -0.021037 0.079115 -0.265584
5.97926 8.34704 10.63328 0.122758 -0.435071 -0.315252
7.90132 9.62650 10.38602 1.511501 0.000000 0.171046
4.71701 10.36907 10.59296 -0.343158 0.525389 0.140704
-----------------------------------------------------------------------------------
total drift: 0.009708 0.004810 0.014795
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.1688794552 eV
energy without entropy= -114.1805597457 energy(sigma->0) = -114.17277289
d Force =-0.5518130E-01[-0.172E+00, 0.619E-01] d Energy =-0.5068245E-01-0.450E-02
d Force = 0.2424611E+02[ 0.293E+02, 0.192E+02] d Ewald = 0.2430881E+02-0.627E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1924261E+00 (-0.1096774E+02)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4712121 magnetization -0.0000001
free energy = -0.113976448744E+03 energy without entropy= -0.113988117877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2697038E+00 (-0.3194066E+00)
number of electron 54.0000092 magnetization 0.0000000
augmentation part 2.5013251 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7411
0.7411
free energy = -0.114246152554E+03 energy without entropy= -0.114257929834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1827435E-01 (-0.6775683E-02)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4876284 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
0.9490 1.8928
free energy = -0.114227878203E+03 energy without entropy= -0.114239559809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1904175E-03 (-0.7262000E-02)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4738125 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
2.0590 0.9383 0.9383
free energy = -0.114227687786E+03 energy without entropy= -0.114239313000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3347456E-03 (-0.1430629E-02)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4786113 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
2.4033 1.0264 1.0264 0.8210
free energy = -0.114227353040E+03 energy without entropy= -0.114239003461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4342082E-03 (-0.2735079E-03)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4796305 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
2.3440 0.9488 0.9488 1.0211 1.0211
free energy = -0.114227787248E+03 energy without entropy= -0.114239445918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2610534E-04 (-0.2161423E-04)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4797718 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
2.5136 1.5571 1.0352 1.0352 1.1570 0.8059
free energy = -0.114227813353E+03 energy without entropy= -0.114239464961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1811536E-03 (-0.2058830E-04)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4795944 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
2.5095 1.8191 1.0509 1.0509 0.9153 0.9267 0.9267
free energy = -0.114227994507E+03 energy without entropy= -0.114239643859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6874288E-04 (-0.7142249E-05)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4796994 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
2.5635 1.9345 0.9872 0.9872 0.8396 0.9497 1.0537 1.0537
free energy = -0.114228063250E+03 energy without entropy= -0.114239717255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7809424E-04 (-0.2605384E-05)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4798544 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
2.5657 2.0355 1.3173 1.3173 0.9908 0.9908 0.8374 0.9662 0.9662
free energy = -0.114228141344E+03 energy without entropy= -0.114239796102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1284647E-03 (-0.6144644E-06)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798812 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
3.4069 2.5435 1.6853 0.9841 0.9841 1.2493 0.9787 0.9787 0.8836 0.8836
free energy = -0.114228269809E+03 energy without entropy= -0.114239924839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1322670E-03 (-0.1282533E-05)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798683 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
4.0635 2.5002 1.6259 0.9939 0.9939 1.3368 1.0892 1.0892 0.9556 0.9556
0.8144
free energy = -0.114228402076E+03 energy without entropy= -0.114240057071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5818942E-04 (-0.3622746E-06)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798220 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5772
4.6735 2.4918 2.0428 1.4470 1.4470 0.9815 0.9815 1.0810 1.0810 0.8414
0.9293 0.9293
free energy = -0.114228460265E+03 energy without entropy= -0.114240115263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4172666E-04 (-0.1810085E-06)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798229 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6483
5.5870 2.5138 2.5138 1.5510 1.5510 0.9880 0.9880 1.1003 1.1003 0.9121
0.9121 0.8552 0.8552
free energy = -0.114228501992E+03 energy without entropy= -0.114240157118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2533050E-04 (-0.1217378E-06)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798280 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
6.2097 2.7647 2.5116 1.5220 1.5220 0.9897 0.9897 1.1365 1.1365 0.9760
0.9760 0.9442 0.8575 0.6777
free energy = -0.114228527322E+03 energy without entropy= -0.114240182231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1061706E-04 (-0.5483472E-07)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798293 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
6.6563 3.0505 2.2664 2.2664 1.4735 1.4735 0.9892 0.9892 1.1181 1.1181
0.9678 0.9678 0.8980 0.8346 0.6103
free energy = -0.114228537939E+03 energy without entropy= -0.114240192759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9393275E-05 (-0.3091182E-07)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798293 magnetization 0.0000000
free energy = -0.114228547333E+03 energy without entropy= -0.114240202189E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -58.4739 3 -58.6739 4 -59.1555 5 -59.3679
6 -59.4688 7 -41.9362 8 -41.9006 9 -41.9524 10 -41.4132
11 -41.4293 12 -41.4621 13 -41.6652 14 -41.7936 15 -41.8703
16 -41.7780 17 -41.7964 18 -41.7735 19 -80.0426 20 -80.0952
21 -80.1864
E-fermi : -5.5781 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 -25.2884 1.00000
2 -24.6054 1.00000
3 -24.2275 1.00000
4 -18.7283 1.00000
5 -17.1830 1.00000
6 -16.6612 1.00000
7 -16.1422 1.00000
8 -14.1524 1.00000
9 -12.8875 1.00000
10 -11.9657 1.00000
11 -11.5293 1.00000
12 -10.9443 1.00000
13 -10.7923 1.00000
14 -10.6468 1.00000
15 -10.5486 1.00000
16 -10.3202 1.00000
17 -10.0793 1.00000
18 -9.9140 1.00000
19 -9.7588 1.00000
20 -8.2625 1.00000
21 -7.4107 1.00000
22 -7.0738 1.00000
23 -6.7831 1.00000
24 -6.5273 1.00000
25 -6.4406 1.00000
26 -6.1928 1.00006
27 -5.7464 0.99994
28 -1.3351 -0.00000
29 -1.1236 -0.00000
30 -0.9115 -0.00000
31 -0.3525 -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
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2884 1.00000
2 -24.6054 1.00000
3 -24.2275 1.00000
4 -18.7283 1.00000
5 -17.1830 1.00000
6 -16.6612 1.00000
7 -16.1422 1.00000
8 -14.1524 1.00000
9 -12.8875 1.00000
10 -11.9657 1.00000
11 -11.5293 1.00000
12 -10.9443 1.00000
13 -10.7923 1.00000
14 -10.6468 1.00000
15 -10.5486 1.00000
16 -10.3202 1.00000
17 -10.0793 1.00000
18 -9.9140 1.00000
19 -9.7588 1.00000
20 -8.2625 1.00000
21 -7.4107 1.00000
22 -7.0738 1.00000
23 -6.7831 1.00000
24 -6.5273 1.00000
25 -6.4406 1.00000
26 -6.1928 1.00006
27 -5.7464 0.99994
28 -1.3351 -0.00000
29 -1.1236 -0.00000
30 -0.9115 -0.00000
31 -0.3525 -0.00000
32 -0.1749 0.00000
33 -0.0460 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 15.149 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 15.149 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
10.110 -5.133 -1.272 0.966 0.144 0.527 -0.396 -0.052
-5.133 2.806 0.915 -0.689 -0.062 -0.352 0.259 0.022
-1.272 0.915 5.184 -1.399 -0.407 -1.607 0.462 0.169
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
-0.052 0.022 0.169 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 1606.35134 2420.00503 574.61993 74.05476 -671.96219 -461.32605
Hartree 2070.18369 2957.30074 1499.08566 38.98577 -529.68022 -370.63424
E(xc) -215.00694 -214.94285 -215.81315 0.16677 -0.28335 -0.04373
Local -4230.36151 -5942.29134 -2652.13506 -106.99018 1199.80641 827.84607
n-local -88.28788 -92.27680 -100.87965 0.78437 -4.69326 -4.16420
augment 13.35908 15.05148 16.41772 -0.13355 0.73795 1.00861
Kinetic 838.42362 853.53115 876.11505 -6.50281 6.05121 8.41046
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3944633 -2.6784507 -1.6453464 0.3651358 -0.0234583 1.0969199
in kB -0.5867258 -0.3576127 -0.2196781 0.0487510 -0.0031320 0.1464550
external PRESSURE = -0.3880055 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.878E+01 -.205E+02 0.531E+02 0.996E+01 0.222E+02 -.537E+02 -.131E+01 -.930E+00 0.824E+00 0.510E-04 0.607E-04 -.227E-04
0.639E+01 -.315E+02 0.140E+03 -.657E+01 0.275E+02 -.138E+03 -.486E+00 0.274E+01 -.213E+01 0.550E-04 0.464E-05 -.537E-04
-.694E+02 -.205E+03 0.556E+01 0.700E+02 0.206E+03 -.568E+01 -.330E+00 -.176E+00 0.493E+00 0.361E-04 0.132E-04 -.333E-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 -.938E-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 -.114E-03 -.310E-04 0.635E-04
0.185E+03 -.150E+03 -.103E+02 -.188E+03 0.156E+03 0.984E+01 0.385E+01 -.529E+01 0.550E+00 0.372E-04 -.891E-04 0.147E-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 0.609E-05 -.153E-05 0.128E-05
-.561E+01 -.750E+02 0.327E+02 0.538E+01 0.796E+02 -.357E+02 0.277E+00 -.484E+01 0.267E+01 0.907E-06 0.741E-05 0.638E-05
-.358E+02 -.438E+02 -.534E+02 0.382E+02 0.443E+02 0.585E+02 -.247E+01 -.773E+00 -.495E+01 0.897E-05 0.148E-04 0.465E-05
-.108E+01 0.789E+02 -.374E+02 0.249E+01 -.837E+02 0.393E+02 -.159E+01 0.489E+01 -.204E+01 -.344E-05 -.156E-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 -.108E-04 -.538E-05 0.348E-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 -.182E-04 -.549E-06 0.494E-05
-.739E+02 0.471E+02 0.447E+01 0.775E+02 -.512E+02 -.430E+01 -.368E+01 0.424E+01 -.992E-01 -.326E-04 0.637E-05 0.168E-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 0.802E-05 0.323E-05
-.582E+02 -.496E+02 -.369E+02 0.602E+02 0.544E+02 0.407E+02 -.179E+01 -.442E+01 -.338E+01 -.664E-05 0.104E-04 0.134E-04
0.876E+02 -.145E+01 0.927E+00 -.927E+02 -.684E-01 -.973E+00 0.530E+01 0.149E+01 0.130E+00 0.771E-05 -.503E-05 0.153E-05
0.177E+02 -.596E+02 -.578E+02 -.169E+02 0.629E+02 0.623E+02 -.971E+00 -.332E+01 -.440E+01 -.337E-05 0.126E-04 0.137E-04
0.251E+02 -.564E+02 0.521E+02 -.239E+02 0.595E+02 -.568E+02 -.116E+01 -.312E+01 0.460E+01 -.237E-05 0.454E-05 -.689E-05
-.724E+02 0.238E+03 0.723E+01 0.102E+03 -.256E+03 -.131E+02 -.290E+02 0.174E+02 0.554E+01 0.860E-04 0.123E-03 -.133E-03
-.158E+03 0.115E+03 -.766E+02 0.155E+03 -.139E+03 0.940E+02 0.349E+01 0.242E+02 -.170E+02 -.731E-04 0.125E-03 0.175E-03
0.169E+03 0.110E+02 -.523E+02 -.176E+03 -.374E+02 0.617E+02 0.616E+01 0.267E+02 -.915E+01 0.149E-04 0.499E-04 0.127E-03
-----------------------------------------------------------------------------------------------
0.161E+02 -.540E+02 0.194E+02 0.000E+00 -.853E-13 0.639E-13 -.161E+02 0.540E+02 -.194E+02 -.163E-03 0.212E-03 0.427E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29450 9.87904 10.13384 -0.122432 0.836593 0.233430
6.56764 11.46439 9.08232 -0.658838 -1.234964 -0.883722
7.06129 12.61011 9.52952 0.348634 0.985908 0.367132
4.84706 7.82317 11.34052 0.001241 -0.284796 -0.123125
9.15391 10.08911 9.83625 -0.514829 -0.490126 0.228778
3.88459 11.50148 10.44103 0.357050 -0.168298 0.059794
6.14967 11.41355 8.06521 -0.077032 0.394075 0.022507
7.00932 13.56503 8.98649 0.045648 -0.262633 -0.295043
7.53735 12.74539 10.50823 -0.140633 -0.274379 0.121012
5.15929 6.84260 11.74851 -0.181592 0.126343 -0.074219
4.48950 8.46482 12.16060 0.138095 0.062901 -0.021117
4.01290 7.68942 10.63732 -0.113633 -0.106298 -0.004263
9.88098 9.26098 9.85650 -0.001121 0.105305 0.066969
9.10713 10.49056 8.82698 -0.253101 0.062556 -0.509607
9.48581 10.90348 10.47027 0.288699 0.302115 0.446984
2.81927 11.19515 10.41770 0.292284 -0.026764 0.084485
4.07111 12.15098 11.30983 -0.145745 0.009089 0.084780
4.10503 12.09470 9.54568 0.004451 0.036310 -0.178262
5.98842 8.33834 10.67303 0.179295 -0.260511 -0.307108
7.91433 9.56250 10.31839 0.686714 -0.070934 0.392537
4.70270 10.33055 10.53277 -0.133156 0.258510 0.288057
-----------------------------------------------------------------------------------
total drift: 0.009950 0.017737 0.001236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.2285473327 eV
energy without entropy= -114.2402021888 energy(sigma->0) = -114.23243228
d Force = 0.6131881E-01[-0.409E-02, 0.127E+00] d Energy = 0.5966788E-01 0.165E-02
d Force =-0.1884616E+02[-0.161E+02,-0.216E+02] d Ewald =-0.1887257E+02 0.264E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1820300E-01 (-0.5947262E+00)
number of electron 54.0000061 magnetization -0.0000000
augmentation part 2.4787468 magnetization 0.0000000
free energy = -0.114246740938E+03 energy without entropy= -0.114258432234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1074092E-01 (-0.1349551E-01)
number of electron 54.0000061 magnetization -0.0000000
augmentation part 2.4774260 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
0.8698
free energy = -0.114257481857E+03 energy without entropy= -0.114269167940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.4514450E-04 (-0.2385069E-03)
number of electron 54.0000061 magnetization -0.0000000
augmentation part 2.4776899 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
1.0057 2.0664
free energy = -0.114257436712E+03 energy without entropy= -0.114269126082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3228475E-03 (-0.1798089E-03)
number of electron 54.0000061 magnetization -0.0000000
augmentation part 2.4778145 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
2.2764 0.9195 0.9195
free energy = -0.114257759560E+03 energy without entropy= -0.114269455763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4458744E-04 (-0.4177611E-04)
number of electron 54.0000061 magnetization -0.0000000
augmentation part 2.4778608 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
2.4200 0.8045 1.1416 1.1416
free energy = -0.114257804147E+03 energy without entropy= -0.114269495386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6907082E-05 (-0.1116324E-04)
number of electron 54.0000061 magnetization -0.0000000
augmentation part 2.4778153 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
2.3734 1.0657 1.0657 0.8859 0.8859
free energy = -0.114257811054E+03 energy without entropy= -0.114269499694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1802225E-05 (-0.1408273E-05)
number of electron 54.0000061 magnetization -0.0000000
augmentation part 2.4778153 magnetization -0.0000000
free energy = -0.114257812856E+03 energy without entropy= -0.114269502680E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -58.4944 3 -58.7004 4 -59.1509 5 -59.3737
6 -59.4732 7 -41.9712 8 -41.9183 9 -41.9633 10 -41.4195
11 -41.4630 12 -41.4725 13 -41.6482 14 -41.7777 15 -41.8561
16 -41.7669 17 -41.8000 18 -41.7784 19 -80.0327 20 -80.0850
21 -80.1722
E-fermi : -5.5991 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 -25.2590 1.00000
2 -24.5787 1.00000
3 -24.2029 1.00000
4 -18.7123 1.00000
5 -17.1711 1.00000
6 -16.6540 1.00000
7 -16.1493 1.00000
8 -14.1818 1.00000
9 -12.8833 1.00000
10 -11.9475 1.00000
11 -11.5245 1.00000
12 -10.9311 1.00000
13 -10.7763 1.00000
14 -10.6425 1.00000
15 -10.5295 1.00000
16 -10.3196 1.00000
17 -10.0794 1.00000
18 -9.9194 1.00000
19 -9.7612 1.00000
20 -8.2812 1.00000
21 -7.3896 1.00000
22 -7.0625 1.00000
23 -6.7978 1.00000
24 -6.5143 1.00000
25 -6.4227 1.00000
26 -6.1961 1.00010
27 -5.7674 0.99990
28 -1.3561 -0.00000
29 -1.1419 -0.00000
30 -0.8769 -0.00000
31 -0.3633 -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 -25.2590 1.00000
2 -24.5787 1.00000
3 -24.2029 1.00000
4 -18.7123 1.00000
5 -17.1711 1.00000
6 -16.6540 1.00000
7 -16.1493 1.00000
8 -14.1818 1.00000
9 -12.8833 1.00000
10 -11.9475 1.00000
11 -11.5245 1.00000
12 -10.9311 1.00000
13 -10.7763 1.00000
14 -10.6425 1.00000
15 -10.5295 1.00000
16 -10.3196 1.00000
17 -10.0794 1.00000
18 -9.9194 1.00000
19 -9.7612 1.00000
20 -8.2812 1.00000
21 -7.3896 1.00000
22 -7.0625 1.00000
23 -6.7978 1.00000
24 -6.5143 1.00000
25 -6.4227 1.00000
26 -6.1961 1.00010
27 -5.7674 0.99990
28 -1.3561 -0.00000
29 -1.1419 -0.00000
30 -0.8769 -0.00000
31 -0.3633 -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 0.6564 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 0.975 0.160 0.511 -0.401 -0.058
-5.112 2.792 0.889 -0.700 -0.072 -0.343 0.263 0.025
-1.230 0.889 5.181 -1.398 -0.389 -1.606 0.460 0.162
0.975 -0.700 -1.398 2.582 -0.511 0.463 -0.654 0.176
0.160 -0.072 -0.389 -0.511 6.345 0.162 0.175 -2.105
0.511 -0.343 -1.606 0.463 0.162 0.523 -0.156 -0.064
-0.401 0.263 0.460 -0.654 0.175 -0.156 0.179 -0.061
-0.058 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 1602.31976 2412.96960 580.28245 71.28579 -668.99601 -459.61265
Hartree 2067.79623 2952.50194 1501.23289 37.36872 -526.80265 -369.19432
E(xc) -214.94371 -214.89058 -215.73863 0.16073 -0.28134 -0.04546
Local -4224.01970 -5930.94030 -2659.57687 -102.95166 1193.73881 824.55463
n-local -88.25140 -92.21225 -100.77852 0.77495 -4.76630 -4.17242
augment 13.36122 15.07453 16.41295 -0.11503 0.75507 1.01589
Kinetic 837.84213 853.39519 875.63522 -6.24417 6.28533 8.59875
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9513230 -3.1577369 -1.5863734 0.2793177 -0.0670966 1.1444329
in kB -0.6610748 -0.4216045 -0.2118043 0.0372930 -0.0089584 0.1527987
external PRESSURE = -0.4314945 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.804E+01 -.194E+02 0.546E+02 0.924E+01 0.213E+02 -.552E+02 -.133E+01 -.107E+01 0.101E+01 -.308E-02 -.990E-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 -.252E-02 -.369E-02 -.861E-02
-.690E+02 -.204E+03 0.614E+01 0.696E+02 0.205E+03 -.633E+01 -.375E+00 -.271E+00 0.448E+00 0.364E-03 0.411E-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 -.437E-02 -.794E-03
-.230E+03 -.186E+02 0.464E+02 0.235E+03 0.204E+02 -.486E+02 -.601E+01 -.226E+01 0.235E+01 0.393E-02 -.260E-02 -.269E-02
0.185E+03 -.149E+03 -.954E+01 -.188E+03 0.154E+03 0.901E+01 0.386E+01 -.527E+01 0.593E+00 -.317E-02 -.250E-03 -.102E-02
0.212E+02 -.783E+01 0.837E+02 -.233E+02 0.793E+01 -.889E+02 0.205E+01 0.298E+00 0.511E+01 -.726E-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 -.105E-04 0.122E-02 -.965E-03
-.356E+02 -.438E+02 -.534E+02 0.379E+02 0.443E+02 0.585E+02 -.245E+01 -.768E+00 -.496E+01 0.425E-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 -.458E-03 -.298E-03 -.232E-03
0.408E+02 -.619E+01 -.728E+02 -.426E+02 0.966E+01 0.770E+02 0.189E+01 -.332E+01 -.420E+01 -.483E-03 -.122E-02 -.617E-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 -.789E-04 -.363E-03 -.152E-03
-.734E+02 0.474E+02 0.455E+01 0.769E+02 -.515E+02 -.439E+01 -.364E+01 0.423E+01 -.943E-01 0.618E-03 -.541E-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 0.308E-03 -.748E-04 -.134E-02
-.587E+02 -.495E+02 -.363E+02 0.608E+02 0.542E+02 0.401E+02 -.186E+01 -.441E+01 -.334E+01 0.786E-03 0.246E-03 -.387E-03
0.874E+02 -.115E+01 0.906E+00 -.923E+02 -.374E+00 -.951E+00 0.526E+01 0.149E+01 0.121E+00 -.734E-03 0.173E-03 -.377E-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 -.540E-03 0.528E-03 -.863E-03
-.713E+02 0.238E+03 0.106E+02 0.100E+03 -.256E+03 -.166E+02 -.289E+02 0.174E+02 0.571E+01 -.445E-02 -.424E-02 -.157E-01
-.158E+03 0.111E+03 -.814E+02 0.155E+03 -.135E+03 0.994E+02 0.357E+01 0.235E+02 -.176E+02 -.252E-02 0.936E-02 0.135E-01
0.168E+03 0.922E+01 -.566E+02 -.174E+03 -.353E+02 0.665E+02 0.593E+01 0.264E+02 -.966E+01 0.166E-02 0.295E-02 0.107E-01
-----------------------------------------------------------------------------------------------
0.161E+02 -.531E+02 0.202E+02 -.284E-13 0.000E+00 0.284E-13 -.161E+02 0.531E+02 -.202E+02 -.138E-01 0.149E-02 -.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29332 9.88362 10.13044 -0.138283 0.749574 0.344992
6.56600 11.45821 9.07345 -0.504893 -0.870922 -0.726012
7.06135 12.60814 9.52733 0.219945 0.685448 0.260946
4.84844 7.82047 11.33710 0.094467 -0.304935 -0.230772
9.15722 10.08584 9.83977 -0.491588 -0.464405 0.219033
3.87809 11.50657 10.44476 0.358925 -0.220433 0.056625
6.14899 11.41256 8.05895 -0.097821 0.390563 -0.060538
7.01124 13.56451 8.98705 0.036736 -0.269227 -0.305969
7.53307 12.74186 10.50876 -0.141981 -0.294841 0.101360
5.16730 6.84202 11.74452 -0.189920 0.116126 -0.084316
4.49577 8.45979 12.15569 0.096527 0.138429 0.065321
4.01300 7.68609 10.63654 -0.128325 -0.121470 -0.009401
9.88068 9.25167 9.85932 -0.067061 0.135866 0.068699
9.10994 10.48502 8.82751 -0.268087 0.030324 -0.452222
9.50235 10.90083 10.46732 0.278954 0.283329 0.432516
2.81180 11.19597 10.42251 0.361382 -0.029536 0.074254
4.05808 12.16237 11.30923 -0.132004 0.021478 0.100283
4.09860 12.09425 9.54573 -0.000372 0.032840 -0.175847
5.98710 8.33924 10.66311 0.161873 -0.233921 -0.322234
7.91413 9.57629 10.33477 0.690777 -0.057088 0.371279
4.70533 10.34002 10.54711 -0.139252 0.282801 0.272002
-----------------------------------------------------------------------------------
total drift: 0.007387 0.013912 0.018015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.2578128563 eV
energy without entropy= -114.2695026800 energy(sigma->0) = -114.26170946
d Force = 0.2929817E-01[ 0.269E-01, 0.317E-01] d Energy = 0.2926552E-01 0.326E-04
d Force = 0.5404332E+01[ 0.556E+01, 0.525E+01] d Ewald = 0.5404579E+01-0.247E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.029266 1 .order -0.029298 -0.031694 -0.026902
(g-gl).g = 0.399E+00 g.g = 0.383E+00 gl.gl = 0.214E+00
g(Force) = 0.383E+00 g(Stress)= 0.000E+00 ortho = 0.600E-02
gamma = 1.86675
trial = 0.08031
opt step = 0.32126 (harmonic = 0.53126) maximal distance =0.06615957
next E = -114.333371 (d E = -0.10482)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5093138E-01 (-0.5341230E+01)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4728811 magnetization 0.0000000
free energy = -0.114206879670E+03 energy without entropy= -0.114219041748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1088597E+00 (-0.1323895E+00)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4746710 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
0.8358
free energy = -0.114315739409E+03 energy without entropy= -0.114327973552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2497948E-02 (-0.2418306E-02)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4712716 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
0.9988 1.9541
free energy = -0.114313241461E+03 energy without entropy= -0.114325376494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9409358E-03 (-0.1606044E-02)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4694112 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
2.2549 0.9221 0.9221
free energy = -0.114314182397E+03 energy without entropy= -0.114326215390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4289978E-03 (-0.3775175E-03)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4702292 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
2.3917 1.0884 1.0884 0.8247
free energy = -0.114314611395E+03 energy without entropy= -0.114326657002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7315872E-04 (-0.9621664E-04)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4702924 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
2.3663 0.9617 0.9617 1.0394 1.0394
free energy = -0.114314684554E+03 energy without entropy= -0.114326738148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2724380E-04 (-0.1298917E-04)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704274 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
2.5078 1.5563 1.2118 0.8622 1.0090 1.0090
free energy = -0.114314711797E+03 energy without entropy= -0.114326756797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1003211E-03 (-0.7787807E-05)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704049 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
2.5752 1.8884 0.9173 0.9173 1.0592 0.9314 0.9314
free energy = -0.114314812118E+03 energy without entropy= -0.114326851473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4214255E-04 (-0.1238841E-05)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704244 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
2.5213 2.0309 1.0004 1.0004 1.0975 1.0975 0.9003 0.9003
free energy = -0.114314854261E+03 energy without entropy= -0.114326896111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5510664E-04 (-0.1425592E-05)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704494 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 0.9112 0.9112
free energy = -0.114314909368E+03 energy without entropy= -0.114326953428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6863954E-04 (-0.4281285E-06)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704493 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
3.4648 2.5358 1.7229 0.9731 0.9731 1.2394 0.9594 0.9594 0.9214 0.9214
free energy = -0.114314978007E+03 energy without entropy= -0.114327019668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4715950E-04 (-0.4174872E-06)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704401 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
3.8740 2.4996 1.5457 1.0004 1.0004 1.2040 1.2040 1.1418 0.9578 0.9578
0.8158
free energy = -0.114315025167E+03 energy without entropy= -0.114327065273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3127801E-04 (-0.1981833E-06)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704288 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
4.6902 2.4438 1.9982 1.5516 1.5516 0.9826 0.9826 1.0049 1.0049 0.8580
0.8580 0.8160
free energy = -0.114315056445E+03 energy without entropy= -0.114327096547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1916164E-04 (-0.1240126E-06)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704289 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5977
5.2413 2.5742 2.3618 1.5444 1.5444 0.9856 0.9856 1.0913 1.0913 0.9281
0.9281 0.8735 0.6206
free energy = -0.114315075606E+03 energy without entropy= -0.114327115493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7948583E-05 (-0.4821975E-07)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704289 magnetization -0.0000002
free energy = -0.114315083555E+03 energy without entropy= -0.114327123289E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2836 2 -58.5593 3 -58.7781 4 -59.1393 5 -59.3881
6 -59.4830 7 -42.0842 8 -41.9734 9 -41.9930 10 -41.4376
11 -41.5650 12 -41.5041 13 -41.5960 14 -41.7271 15 -41.7984
16 -41.7300 17 -41.8044 18 -41.7868 19 -80.0018 20 -80.0431
21 -80.1221
E-fermi : -5.6562 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 -25.1587 1.00000
2 -24.4780 1.00000
3 -24.1193 1.00000
4 -18.6661 1.00000
5 -17.1252 1.00000
6 -16.6237 1.00000
7 -16.1686 1.00000
8 -14.2711 1.00000
9 -12.8623 1.00000
10 -11.8769 1.00000
11 -11.5082 1.00000
12 -10.8872 1.00000
13 -10.7292 1.00000
14 -10.6168 1.00000
15 -10.4584 1.00000
16 -10.3074 1.00000
17 -10.0769 1.00000
18 -9.9294 1.00000
19 -9.7637 1.00000
20 -8.3435 1.00000
21 -7.3207 1.00000
22 -7.0119 1.00000
23 -6.8397 1.00000
24 -6.4753 1.00000
25 -6.3900 1.00000
26 -6.1882 1.00055
27 -5.8241 0.99945
28 -1.4501 -0.00000
29 -1.1838 -0.00000
30 -0.7803 -0.00000
31 -0.3641 -0.00000
32 -0.1902 0.00000
33 -0.0571 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 -25.1587 1.00000
2 -24.4780 1.00000
3 -24.1193 1.00000
4 -18.6661 1.00000
5 -17.1252 1.00000
6 -16.6237 1.00000
7 -16.1686 1.00000
8 -14.2711 1.00000
9 -12.8623 1.00000
10 -11.8769 1.00000
11 -11.5082 1.00000
12 -10.8872 1.00000
13 -10.7292 1.00000
14 -10.6168 1.00000
15 -10.4584 1.00000
16 -10.3074 1.00000
17 -10.0769 1.00000
18 -9.9294 1.00000
19 -9.7637 1.00000
20 -8.3435 1.00000
21 -7.3207 1.00000
22 -7.0119 1.00000
23 -6.8397 1.00000
24 -6.4753 1.00000
25 -6.3900 1.00000
26 -6.1882 1.00055
27 -5.8241 0.99945
28 -1.4502 -0.00000
29 -1.1838 -0.00000
30 -0.7803 -0.00000
31 -0.3641 -0.00000
32 -0.1902 0.00000
33 -0.0571 0.00000
34 0.0879 0.00000
35 0.1040 0.00000
36 0.1985 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
9.956 -5.031 -1.096 0.988 0.190 0.461 -0.409 -0.069
-5.031 2.739 0.807 -0.722 -0.091 -0.315 0.272 0.032
-1.096 0.807 5.160 -1.395 -0.328 -1.600 0.455 0.138
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
0.461 -0.315 -1.600 0.458 0.139 0.520 -0.153 -0.055
-0.409 0.272 0.455 -0.677 0.159 -0.153 0.187 -0.055
-0.069 0.032 0.138 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 1587.42584 2391.06504 598.99420 63.12134 -658.66552 -453.72992
Hartree 2058.83997 2937.09897 1508.57073 32.54471 -517.15207 -364.41431
E(xc) -214.72958 -214.70601 -215.48767 0.14271 -0.27261 -0.04877
Local -4200.55369 -5895.03604 -2684.43349 -90.98877 1173.09368 813.49505
n-local -88.11377 -91.98652 -100.38152 0.73408 -4.99186 -4.19301
augment 13.36059 15.14161 16.35995 -0.05748 0.80779 1.03642
Kinetic 836.03663 852.85136 873.94503 -5.42752 6.98312 9.14698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7898725 -4.6274430 -1.4886190 0.0690819 -0.1974612 1.2924398
in kB -0.9065483 -0.6178320 -0.1987526 0.0092235 -0.0263640 0.1725598
external PRESSURE = -0.5743777 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.600E+01 -.164E+02 0.587E+02 0.721E+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 0.496E-04 -.158E-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 0.100E-04 0.641E-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 -.628E-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 0.982E-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 -.957E-05 0.153E-04 -.676E-04
-.600E+01 -.750E+02 0.322E+02 0.578E+01 0.796E+02 -.351E+02 0.232E+00 -.490E+01 0.262E+01 -.708E-05 0.440E-04 -.530E-04
-.349E+02 -.438E+02 -.535E+02 0.371E+02 0.442E+02 0.585E+02 -.237E+01 -.748E+00 -.500E+01 -.157E-04 -.122E-04 -.595E-04
-.274E+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 -.375E-04
0.404E+02 -.594E+01 -.732E+02 -.423E+02 0.975E+01 0.779E+02 0.190E+01 -.344E+01 -.437E+01 -.214E-04 -.554E-05 -.223E-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 -.480E-04 -.641E-04 -.769E-04
-.718E+02 0.483E+02 0.479E+01 0.751E+02 -.523E+02 -.462E+01 -.351E+01 0.420E+01 -.793E-01 -.380E-05 -.306E-04 -.266E-04
-.374E+02 -.196E+02 0.699E+02 0.369E+02 0.216E+02 -.755E+02 0.172E+00 -.210E+01 0.528E+01 -.526E-05 0.356E-05 -.442E-04
-.602E+02 -.488E+02 -.345E+02 0.625E+02 0.534E+02 0.381E+02 -.204E+01 -.436E+01 -.319E+01 -.260E-04 -.353E-05 -.275E-04
0.866E+02 -.271E+00 0.834E+00 -.912E+02 -.127E+01 -.880E+00 0.516E+01 0.151E+01 0.962E-01 -.760E-04 0.599E-04 -.355E-04
0.190E+02 -.605E+02 -.563E+02 -.182E+02 0.641E+02 0.608E+02 -.844E+00 -.348E+01 -.436E+01 -.445E-04 0.496E-04 -.494E-04
0.250E+02 -.548E+02 0.530E+02 -.238E+02 0.578E+02 -.578E+02 -.116E+01 -.300E+01 0.467E+01 -.545E-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 0.618E+01 0.435E-03 -.110E-03 -.312E-03
-.157E+03 0.100E+03 -.954E+02 0.154E+03 -.122E+03 0.115E+03 0.373E+01 0.217E+02 -.196E+02 -.195E-03 0.390E-05 0.144E-03
0.162E+03 0.393E+01 -.692E+02 -.168E+03 -.292E+02 0.806E+02 0.523E+01 0.256E+02 -.112E+02 0.210E-03 0.206E-03 -.149E-03
-----------------------------------------------------------------------------------------------
0.161E+02 -.502E+02 0.224E+02 0.000E+00 -.675E-13 0.284E-13 -.160E+02 0.502E+02 -.224E+02 0.241E-03 0.405E-03 -.135E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28977 9.89736 10.12025 -0.184372 0.482454 0.698650
6.56111 11.43966 9.04685 -0.061984 0.150170 -0.252521
7.06152 12.60222 9.52078 -0.133360 -0.143479 -0.036503
4.85258 7.81237 11.32683 0.373772 -0.385355 -0.554650
9.16715 10.07605 9.85031 -0.435137 -0.369441 0.219250
3.85862 11.52184 10.45598 0.371910 -0.377856 0.056500
6.14695 11.40958 8.04020 -0.163448 0.377505 -0.310197
7.01700 13.56295 8.98875 0.010372 -0.286839 -0.338650
7.52024 12.73124 10.51036 -0.146759 -0.354226 0.042285
5.19131 6.84031 11.73254 -0.217844 0.092979 -0.114781
4.51458 8.44470 12.14097 -0.028064 0.372797 0.338897
4.01329 7.67613 10.63419 -0.169021 -0.166611 -0.020247
9.87981 9.22375 9.86779 -0.266316 0.234416 0.082412
9.11835 10.46841 8.82909 -0.314775 -0.062928 -0.278388
9.55197 10.89289 10.45849 0.230852 0.195153 0.374268
2.78938 11.19842 10.43694 0.565344 -0.034906 0.049246
4.01898 12.19655 11.30744 -0.093197 0.048997 0.136902
4.07929 12.09290 9.54586 -0.014265 0.018032 -0.160928
5.98315 8.34195 10.63334 0.122911 -0.141590 -0.357168
7.91354 9.61764 10.38390 0.702491 -0.010852 0.244483
4.71321 10.36840 10.59013 -0.149109 0.361581 0.181140
-----------------------------------------------------------------------------------
total drift: 0.003465 0.004879 0.017020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.3150835549 eV
energy without entropy= -114.3271232894 energy(sigma->0) = -114.31909680
d Force = 0.5646479E-01[ 0.322E-01, 0.807E-01] d Energy = 0.5727070E-01-0.806E-03
d Force = 0.1807851E+02[ 0.195E+02, 0.167E+02] d Ewald = 0.1808678E+02-0.827E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6031130E+00 (-0.2112366E+02)
number of electron 54.0000010 magnetization -0.0000000
augmentation part 2.4514918 magnetization -0.0000002
free energy = -0.113711962611E+03 energy without entropy= -0.113726209391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5823208E+00 (-0.6872818E+00)
number of electron 54.0000009 magnetization -0.0000000
augmentation part 2.4732777 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
0.7500
free energy = -0.114294283381E+03 energy without entropy= -0.114311828866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2709678E-01 (-0.1464714E-01)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4573037 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
0.9769 1.7051
free energy = -0.114267186606E+03 energy without entropy= -0.114282879588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3563677E-02 (-0.9211208E-02)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4430820 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
2.1143 0.9024 0.9024
free energy = -0.114263622929E+03 energy without entropy= -0.114277229493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1524964E-02 (-0.1971897E-02)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4477188 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
2.3370 1.0190 1.0190 0.8514
free energy = -0.114265147893E+03 energy without entropy= -0.114279709090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4579350E-03 (-0.4661021E-03)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4487107 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
2.3620 0.9722 0.9722 1.0415 1.0415
free energy = -0.114265605828E+03 energy without entropy= -0.114280667251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1408524E-03 (-0.4626260E-04)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4493773 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
2.4678 1.5350 1.0234 1.0234 1.0557 0.9152
free energy = -0.114265746681E+03 energy without entropy= -0.114280580741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2719677E-03 (-0.2745339E-04)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4491046 magnetization 0.0000059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
2.5431 1.8102 0.9520 0.9520 1.1215 0.9235 0.9235
free energy = -0.114266018648E+03 energy without entropy= -0.114280735439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1240957E-03 (-0.6868470E-05)
number of electron 54.0000009 magnetization 0.0000006
augmentation part 2.4491693 magnetization -0.0000050
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
2.5336 1.9283 0.9870 0.9870 0.9666 0.9666 0.9011 0.9011
free energy = -0.114266142744E+03 energy without entropy= -0.114280972061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1079519E-03 (-0.2737608E-05)
number of electron 54.0000009 magnetization 0.0000019
augmentation part 2.4492820 magnetization -0.0000049
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
2.4651 2.1664 1.4046 1.4046 0.9632 0.9632 0.8663 0.9206 0.9206
free energy = -0.114266250696E+03 energy without entropy= -0.114281108627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2095544E-03 (-0.1784224E-05)
number of electron 54.0000009 magnetization 0.0000025
augmentation part 2.4493004 magnetization 0.0000010
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
3.1271 2.5667 1.7253 1.2338 0.9613 0.9613 0.8909 0.8909 0.9034 0.9034
free energy = -0.114266460250E+03 energy without entropy= -0.114281312635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1418947E-03 (-0.1332337E-05)
number of electron 54.0000009 magnetization 0.0000026
augmentation part 2.4492763 magnetization -0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
3.7755 2.5193 1.6765 0.9848 0.9848 1.2515 1.0077 1.0077 0.9387 0.9387
0.7044
free energy = -0.114266602145E+03 energy without entropy= -0.114281440244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7026497E-04 (-0.4474554E-06)
number of electron 54.0000009 magnetization 0.0000025
augmentation part 2.4492454 magnetization 0.0000023
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
4.2823 2.4843 0.9826 0.9826 1.5343 1.4185 1.4185 1.0044 1.0044 0.8772
0.8772 0.6857
free energy = -0.114266672410E+03 energy without entropy= -0.114281502442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5211533E-04 (-0.2638134E-06)
number of electron 54.0000009 magnetization 0.0000022
augmentation part 2.4492395 magnetization 0.0000023
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
5.2889 2.4410 2.4393 1.4903 1.4903 0.9798 0.9798 1.0598 1.0598 0.9285
0.9285 0.8720 0.6480
free energy = -0.114266724525E+03 energy without entropy= -0.114281551605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4288608E-04 (-0.2367529E-06)
number of electron 54.0000009 magnetization 0.0000018
augmentation part 2.4492419 magnetization 0.0000020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
6.0007 2.7334 2.4572 1.4878 1.4878 0.9787 0.9787 1.1421 1.1421 0.9597
0.9597 0.8639 0.8639 0.6396
free energy = -0.114266767411E+03 energy without entropy= -0.114281593123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1952181E-04 (-0.9404488E-07)
number of electron 54.0000009 magnetization 0.0000014
augmentation part 2.4492411 magnetization 0.0000024
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
6.7279 3.0488 2.4779 1.8264 1.4685 1.4685 0.9777 0.9777 1.0272 1.0272
1.0068 0.9213 0.9213 0.7211 0.6296
free energy = -0.114266786933E+03 energy without entropy= -0.114281613241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1239922E-04 (-0.5688121E-07)
number of electron 54.0000009 magnetization 0.0000011
augmentation part 2.4492418 magnetization 0.0000014
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6998
7.1839 3.3437 2.5018 1.9330 1.4978 1.4978 0.9788 0.9788 1.1086 1.1086
0.9447 0.9447 0.9582 0.9062 0.6870 0.6233
free energy = -0.114266799332E+03 energy without entropy= -0.114281627156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7296782E-05 (-0.2697227E-07)
number of electron 54.0000009 magnetization 0.0000011
augmentation part 2.4492418 magnetization 0.0000014
free energy = -0.114266806629E+03 energy without entropy= -0.114281635399E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -58.7008 3 -58.9492 4 -59.1337 5 -59.4353
6 -59.5057 7 -42.3269 8 -42.0856 9 -42.0476 10 -41.4710
11 -41.7941 12 -41.5766 13 -41.5084 14 -41.6473 15 -41.6586
16 -41.6506 17 -41.7983 18 -41.7969 19 -79.9645 20 -79.9468
21 -80.0002
E-fermi : -5.7242 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 -24.9350 1.00000
2 -24.2161 1.00000
3 -23.9325 1.00000
4 -18.5902 1.00000
5 -17.0184 1.00000
6 -16.5476 1.00000
7 -16.2101 1.00000
8 -14.4568 1.00000
9 -12.8039 1.00000
10 -11.6877 1.00000
11 -11.4836 1.00000
12 -10.8002 1.00000
13 -10.6751 1.00000
14 -10.5094 1.00000
15 -10.3075 1.00000
16 -10.2317 1.00000
17 -10.0775 1.00000
18 -9.9238 1.00000
19 -9.7597 1.00000
20 -8.4940 1.00000
21 -7.2148 1.00000
22 -6.9275 1.00000
23 -6.8468 1.00000
24 -6.4410 1.00000
25 -6.4087 1.00001
26 -6.1491 1.00524
27 -5.8880 0.99475
28 -1.7325 -0.00000
29 -1.2004 -0.00000
30 -0.6283 -0.00000
31 -0.3753 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 0.4532 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 0.6216 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 -24.9350 1.00000
2 -24.2161 1.00000
3 -23.9325 1.00000
4 -18.5902 1.00000
5 -17.0184 1.00000
6 -16.5476 1.00000
7 -16.2101 1.00000
8 -14.4568 1.00000
9 -12.8039 1.00000
10 -11.6877 1.00000
11 -11.4836 1.00000
12 -10.8002 1.00000
13 -10.6751 1.00000
14 -10.5094 1.00000
15 -10.3075 1.00000
16 -10.2317 1.00000
17 -10.0775 1.00000
18 -9.9238 1.00000
19 -9.7597 1.00000
20 -8.4940 1.00000
21 -7.2148 1.00000
22 -6.9275 1.00000
23 -6.8468 1.00000
24 -6.4410 1.00000
25 -6.4087 1.00001
26 -6.1491 1.00524
27 -5.8880 0.99476
28 -1.7325 -0.00000
29 -1.2004 -0.00000
30 -0.6283 -0.00000
31 -0.3753 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 0.5487 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 27.453 -0.007 0.002 -0.002 -0.013 0.004 -0.004
27.453 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 27.453 -0.007 0.002 -0.002 -0.013 0.004 -0.004
27.453 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
9.596 -4.798 -0.849 0.945 0.215 0.370 -0.400 -0.079
-4.798 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 0.444 0.084
0.945 -0.722 -1.391 2.810 -0.389 0.448 -0.729 0.130
0.215 -0.107 -0.191 -0.389 5.675 0.085 0.128 -1.847
0.370 -0.262 -1.580 0.448 0.085 0.513 -0.147 -0.034
-0.400 0.273 0.444 -0.729 0.128 -0.147 0.204 -0.043
-0.079 0.038 0.084 0.130 -1.847 -0.034 -0.043 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 1545.71854 2344.32837 643.20271 47.69899 -632.08047 -438.87756
Hartree 2033.52634 2902.28136 1526.89217 23.14357 -493.66196 -352.99180
E(xc) -214.19420 -214.21251 -214.86512 0.10934 -0.24594 -0.04948
Local -4134.93067 -5816.07460 -2744.28872 -68.19347 1121.81911 786.55687
n-local -87.69842 -91.39591 -99.27546 0.63144 -5.45233 -4.25514
augment 13.34808 15.22445 16.19322 0.06628 0.91349 1.07715
Kinetic 832.32959 851.32419 869.46679 -3.66982 8.21842 10.11407
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9566030 -7.5804979 -1.7302620 -0.2136644 -0.4896729 1.5741197
in kB -1.4628684 -1.0121085 -0.2310155 -0.0285274 -0.0653786 0.2101682
external PRESSURE = -0.9019975 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.796E-04 0.448E-04 0.323E-04
0.367E+01 -.320E+02 0.151E+03 -.304E+01 0.302E+02 -.150E+03 0.114E+00 0.370E+01 -.952E+00 0.146E-04 0.490E-04 0.408E-04
-.662E+02 -.194E+03 0.119E+02 0.662E+02 0.194E+03 -.125E+02 -.724E+00 -.979E+00 0.780E-02 -.379E-05 -.195E-04 0.165E-04
0.136E+03 0.167E+03 -.102E+03 -.140E+03 -.170E+03 0.104E+03 0.541E+01 0.213E+01 -.397E+01 -.474E-04 0.496E-04 0.122E-06
-.222E+03 -.255E+01 0.509E+02 0.228E+03 0.373E+01 -.532E+02 -.567E+01 -.131E+01 0.267E+01 0.606E-04 0.249E-04 -.517E-04
0.184E+03 -.137E+03 -.331E+01 -.188E+03 0.142E+03 0.245E+01 0.392E+01 -.499E+01 0.945E+00 0.343E-04 -.566E-04 0.379E-04
0.219E+02 -.881E+01 0.843E+02 -.245E+02 0.911E+01 -.906E+02 0.225E+01 0.495E-01 0.551E+01 0.270E-05 0.635E-05 -.232E-05
-.658E+01 -.749E+02 0.314E+02 0.637E+01 0.796E+02 -.343E+02 0.166E+00 -.498E+01 0.254E+01 -.659E-07 -.990E-05 -.359E-05
-.334E+02 -.438E+02 -.534E+02 0.355E+02 0.440E+02 0.583E+02 -.222E+01 -.704E+00 -.506E+01 -.140E-04 -.155E-04 -.201E-04
-.521E+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 -.198E-04
0.393E+02 -.547E+01 -.740E+02 -.415E+02 0.100E+02 0.797E+02 0.189E+01 -.368E+01 -.474E+01 0.567E-05 -.148E-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 0.696E-05 0.170E-04
-.686E+02 0.498E+02 0.514E+01 0.712E+02 -.535E+02 -.496E+01 -.327E+01 0.414E+01 -.468E-01 0.308E-05 0.443E-05 -.956E-05
-.367E+02 -.173E+02 0.693E+02 0.361E+02 0.191E+02 -.744E+02 0.150E+00 -.196E+01 0.514E+01 0.515E-05 0.242E-05 -.518E-05
-.628E+02 -.470E+02 -.307E+02 0.651E+02 0.511E+02 0.338E+02 -.236E+01 -.419E+01 -.285E+01 -.945E-06 0.142E-05 -.111E-04
0.850E+02 0.142E+01 0.669E+00 -.890E+02 -.298E+01 -.710E+00 0.496E+01 0.153E+01 0.526E-01 0.219E-04 0.750E-05 0.303E-05
0.209E+02 -.617E+02 -.537E+02 -.202E+02 0.654E+02 0.581E+02 -.638E+00 -.369E+01 -.425E+01 -.154E-05 -.327E-04 -.260E-04
0.249E+02 -.523E+02 0.542E+02 -.238E+02 0.550E+02 -.590E+02 -.116E+01 -.281E+01 0.476E+01 -.100E-04 -.142E-04 0.272E-04
-.626E+02 0.236E+03 0.393E+02 0.899E+02 -.254E+03 -.468E+02 -.273E+02 0.173E+02 0.708E+01 -.146E-03 0.903E-04 0.817E-04
-.156E+03 0.791E+02 -.121E+03 0.153E+03 -.965E+02 0.144E+03 0.373E+01 0.176E+02 -.234E+02 -.474E-04 0.209E-04 -.611E-04
0.152E+03 -.609E+01 -.925E+02 -.156E+03 -.173E+02 0.107E+03 0.388E+01 0.239E+02 -.144E+02 -.526E-04 0.103E-03 0.127E-03
-----------------------------------------------------------------------------------------------
0.159E+02 -.442E+02 0.265E+02 -.284E-13 -.675E-13 0.114E-12 -.159E+02 0.442E+02 -.266E+02 -.260E-03 0.282E-03 0.134E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28267 9.92483 10.09987 -0.228531 -0.071287 1.534387
6.55132 11.40257 8.99364 0.743663 1.911071 0.689118
7.06188 12.59040 9.50768 -0.713155 -1.509224 -0.555021
4.86087 7.79617 11.30629 0.933170 -0.623487 -1.253702
9.18700 10.05646 9.87140 -0.339264 -0.125246 0.314388
3.81966 11.55238 10.47841 0.424766 -0.668824 0.088011
6.14287 11.40363 8.00268 -0.310203 0.349579 -0.826634
7.02853 13.55984 8.99214 -0.039631 -0.323500 -0.403219
7.49456 12.71001 10.51357 -0.163194 -0.467815 -0.096523
5.23935 6.83688 11.70858 -0.282940 0.072095 -0.187090
4.55220 8.41453 12.11152 -0.277906 0.889404 0.946430
4.01387 7.65620 10.62949 -0.239797 -0.254317 -0.037143
9.87805 9.16791 9.88473 -0.660529 0.466112 0.135981
9.13519 10.43520 8.83226 -0.419087 -0.231726 0.080922
9.65121 10.87701 10.44081 0.024887 -0.105842 0.204862
2.74454 11.20332 10.46580 0.957747 -0.032637 0.013709
3.94080 12.26490 11.30387 -0.018148 0.049209 0.152077
4.04068 12.09020 9.54612 -0.038020 -0.030960 -0.093373
5.97524 8.34736 10.57379 0.036679 0.076656 -0.383481
7.91237 9.70035 10.48218 0.749757 0.136401 -0.217988
4.72897 10.42518 10.67615 -0.140265 0.494337 -0.105710
-----------------------------------------------------------------------------------
total drift: 0.009645 -0.002579 -0.030000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.2668066292 eV
energy without entropy= -114.2816353986 energy(sigma->0) = -114.27174955
d Force =-0.5090475E-01[-0.166E+00, 0.644E-01] d Energy =-0.4827693E-01-0.263E-02
d Force = 0.4414421E+02[ 0.493E+02, 0.389E+02] d Ewald = 0.4423538E+02-0.912E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1959094E+00 (-0.1105495E+02)
number of electron 54.0000114 magnetization 0.0000008
augmentation part 2.4572397 magnetization 0.0000010
free energy = -0.114070889903E+03 energy without entropy= -0.114083702337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2696883E+00 (-0.3153962E+00)
number of electron 54.0000115 magnetization 0.0000007
augmentation part 2.4876271 magnetization 0.0000010
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7503
0.7503
free energy = -0.114340578176E+03 energy without entropy= -0.114353742271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1638525E-01 (-0.6790441E-02)
number of electron 54.0000115 magnetization 0.0000006
augmentation part 2.4734363 magnetization 0.0000007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
0.9548 1.8501
free energy = -0.114324192930E+03 energy without entropy= -0.114336921569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2048376E-03 (-0.6829512E-02)
number of electron 54.0000114 magnetization 0.0000005
augmentation part 2.4598990 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
2.0472 0.9224 0.9224
free energy = -0.114323988092E+03 energy without entropy= -0.114336459952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1055670E-03 (-0.1233180E-02)
number of electron 54.0000114 magnetization 0.0000005
augmentation part 2.4637875 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
2.4042 1.0329 1.0329 0.8107
free energy = -0.114323882525E+03 energy without entropy= -0.114336485645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2999623E-03 (-0.2805271E-03)
number of electron 54.0000114 magnetization 0.0000004
augmentation part 2.4650341 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 = -0.114324182488E+03 energy without entropy= -0.114336881240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1949396E-04 (-0.2697108E-04)
number of electron 54.0000114 magnetization 0.0000004
augmentation part 2.4653415 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
2.5048 1.3208 1.3208 1.0076 1.0076 0.8145
free energy = -0.114324162994E+03 energy without entropy= -0.114336832532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1208259E-03 (-0.2487592E-04)
number of electron 54.0000114 magnetization 0.0000003
augmentation part 2.4650761 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
2.5096 1.6547 1.1776 1.0053 0.9285 0.9176 0.9176
free energy = -0.114324283819E+03 energy without entropy= -0.114336935588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5680737E-04 (-0.6863744E-05)
number of electron 54.0000114 magnetization 0.0000003
augmentation part 2.4651908 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
2.5557 1.7759 0.9833 0.9833 1.1077 0.8554 1.0278 1.0278
free energy = -0.114324340627E+03 energy without entropy= -0.114337019291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6510129E-04 (-0.2197498E-05)
number of electron 54.0000114 magnetization 0.0000003
augmentation part 2.4653545 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
2.5024 2.1934 1.3379 1.3379 0.9738 0.9738 0.8474 0.9565 0.9565
free energy = -0.114324405728E+03 energy without entropy= -0.114337088427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1010533E-03 (-0.6034037E-06)
number of electron 54.0000114 magnetization 0.0000002
augmentation part 2.4653982 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
3.1298 2.5385 1.4789 1.4789 0.9841 0.9841 0.9748 0.9748 0.8839 0.8839
free energy = -0.114324506781E+03 energy without entropy= -0.114337192032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.9638732E-04 (-0.5949086E-06)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653818 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
3.9408 2.4821 1.8148 0.9884 0.9884 1.2765 1.2765 1.0297 1.0297 0.9407
0.8415
free energy = -0.114324603169E+03 energy without entropy= -0.114337290151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6568673E-04 (-0.4813992E-06)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653339 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
4.5738 2.4757 2.0243 1.4068 1.4068 0.9873 0.9873 1.0282 1.0282 0.8684
0.8684 0.8462
free energy = -0.114324668855E+03 energy without entropy= -0.114337356877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3467671E-04 (-0.1992160E-06)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653418 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
5.6192 2.5549 2.2927 1.5723 1.5723 0.9871 0.9871 1.0851 1.0851 0.9898
0.9898 0.8481 0.6257
free energy = -0.114324703532E+03 energy without entropy= -0.114337391380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1812158E-04 (-0.1188314E-06)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653521 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
6.0536 2.7582 2.4255 1.6445 1.6445 0.9874 0.9874 1.1193 1.1193 1.0623
0.9456 0.9456 0.8518 0.6053
free energy = -0.114324721654E+03 energy without entropy= -0.114337409170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1098917E-04 (-0.4833987E-07)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653513 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7326
6.8160 3.2045 2.4928 1.8871 1.5365 1.5365 0.9873 0.9873 1.1134 1.1134
0.9680 0.9680 0.9360 0.8422 0.6007
free energy = -0.114324732643E+03 energy without entropy= -0.114337420299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1045642E-04 (-0.3823940E-07)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653501 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7325
7.2645 3.5345 2.5150 2.0693 1.5863 1.5863 0.9875 0.9875 1.1124 1.1124
0.9626 0.9626 0.9434 0.8400 0.6624 0.5939
free energy = -0.114324743099E+03 energy without entropy= -0.114337431142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2725605E-05 (-0.1171394E-07)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653501 magnetization 0.0000001
free energy = -0.114324745825E+03 energy without entropy= -0.114337433705E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -58.5988 3 -58.8250 4 -59.1336 5 -59.3999
6 -59.4888 7 -42.1508 8 -42.0053 9 -42.0100 10 -41.4456
11 -41.6239 12 -41.5210 13 -41.5705 14 -41.7035 15 -41.7635
16 -41.7080 17 -41.8047 18 -41.7910 19 -79.9858 20 -80.0197
21 -80.0902
E-fermi : -5.6854 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 -25.0981 1.00000
2 -24.4134 1.00000
3 -24.0691 1.00000
4 -18.6437 1.00000
5 -17.0968 1.00000
6 -16.6042 1.00000
7 -16.1796 1.00000
8 -14.3230 1.00000
9 -12.8480 1.00000
10 -11.8305 1.00000
11 -11.5002 1.00000
12 -10.8624 1.00000
13 -10.7087 1.00000
14 -10.5939 1.00000
15 -10.4154 1.00000
16 -10.2951 1.00000
17 -10.0765 1.00000
18 -9.9321 1.00000
19 -9.7632 1.00000
20 -8.3835 1.00000
21 -7.2856 1.00000
22 -6.9744 1.00000
23 -6.8631 1.00000
24 -6.4557 1.00000
25 -6.3920 1.00000
26 -6.1736 1.00150
27 -5.8525 0.99850
28 -1.5216 -0.00000
29 -1.1944 -0.00000
30 -0.7310 -0.00000
31 -0.3572 0.00000
32 -0.1876 0.00000
33 -0.0467 0.00000
34 0.0898 0.00000
35 0.1057 0.00000
36 0.2193 0.00000
37 0.2894 0.00000
38 0.3093 0.00000
39 0.4008 0.00000
40 0.4460 0.00000
41 0.4638 0.00000
42 0.4749 0.00000
43 0.4968 0.00000
44 0.5040 0.00000
45 0.5515 0.00000
46 0.5601 0.00000
47 0.6050 0.00000
48 0.6471 0.00000
49 0.6710 0.00000
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 -25.0981 1.00000
2 -24.4134 1.00000
3 -24.0691 1.00000
4 -18.6437 1.00000
5 -17.0968 1.00000
6 -16.6042 1.00000
7 -16.1796 1.00000
8 -14.3230 1.00000
9 -12.8480 1.00000
10 -11.8305 1.00000
11 -11.5002 1.00000
12 -10.8624 1.00000
13 -10.7087 1.00000
14 -10.5939 1.00000
15 -10.4154 1.00000
16 -10.2951 1.00000
17 -10.0765 1.00000
18 -9.9321 1.00000
19 -9.7632 1.00000
20 -8.3835 1.00000
21 -7.2856 1.00000
22 -6.9744 1.00000
23 -6.8631 1.00000
24 -6.4557 1.00000
25 -6.3920 1.00000
26 -6.1736 1.00150
27 -5.8525 0.99850
28 -1.5216 -0.00000
29 -1.1944 -0.00000
30 -0.7310 -0.00000
31 -0.3572 0.00000
32 -0.1876 0.00000
33 -0.0467 0.00000
34 0.0898 0.00000
35 0.1058 0.00000
36 0.2193 0.00000
37 0.2895 0.00000
38 0.3093 0.00000
39 0.4008 0.00000
40 0.4461 0.00000
41 0.4638 0.00000
42 0.4750 0.00000
43 0.4968 0.00000
44 0.5041 0.00000
45 0.5515 0.00000
46 0.5602 0.00000
47 0.6051 0.00000
48 0.6472 0.00000
49 0.6710 0.00000
50 0.6916 0.00000
51 0.7067 0.00000
52 0.7491 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
9.869 -4.974 -1.025 0.986 0.202 0.435 -0.411 -0.074
-4.974 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 -0.445 0.455 -0.691 0.151
0.202 -0.099 -0.292 -0.445 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
-0.000 0.000 0.000 -0.000 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 1577.32492 2378.36176 610.49775 58.67484 -651.99778 -449.97790
Hartree 2052.73596 2927.89951 1513.22067 29.88573 -511.11882 -361.45960
E(xc) -214.59365 -214.58450 -215.32913 0.13297 -0.26621 -0.04956
Local -4184.66151 -5873.89088 -2699.86830 -84.45899 1160.02778 806.57851
n-local -88.02403 -91.84345 -100.11446 0.70825 -5.11950 -4.21191
augment 13.35915 15.17170 16.31449 -0.02518 0.83950 1.05116
Kinetic 835.01612 852.48077 872.83093 -4.94805 7.36697 9.44389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8988912 -5.4609389 -1.5038889 -0.0304230 -0.2680560 1.3745860
in kB -1.0546187 -0.7291160 -0.2007914 -0.0040619 -0.0357894 0.1835275
external PRESSURE = -0.6615087 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.279E-04 -.347E-04 -.160E-04
0.482E+01 -.322E+02 0.147E+03 -.451E+01 0.295E+02 -.145E+03 -.141E+00 0.331E+01 -.148E+01 -.132E-04 -.200E-04 -.383E-04
-.675E+02 -.199E+03 0.904E+01 0.678E+02 0.199E+03 -.945E+01 -.570E+00 -.668E+00 0.221E+00 0.163E-04 0.269E-04 0.629E-05
0.139E+03 0.166E+03 -.105E+03 -.144E+03 -.169E+03 0.108E+03 0.537E+01 0.216E+01 -.369E+01 0.508E-04 0.106E-05 -.150E-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 0.229E-04 -.141E-04
0.185E+03 -.143E+03 -.610E+01 -.188E+03 0.148E+03 0.538E+01 0.391E+01 -.514E+01 0.785E+00 0.767E-05 0.549E-05 0.500E-05
0.216E+02 -.830E+01 0.841E+02 -.239E+02 0.850E+01 -.898E+02 0.215E+01 0.177E+00 0.532E+01 -.367E-05 -.538E-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 0.732E-06 -.162E-05 0.659E-05
-.345E+02 -.438E+02 -.535E+02 0.367E+02 0.441E+02 0.585E+02 -.233E+01 -.737E+00 -.502E+01 0.541E-05 0.866E-05 0.631E-05
-.343E+01 0.786E+02 -.371E+02 0.500E+01 -.833E+02 0.391E+02 -.180E+01 0.483E+01 -.204E+01 0.134E-04 -.633E-05 0.884E-05
0.401E+02 -.580E+01 -.734E+02 -.421E+02 0.982E+01 0.784E+02 0.189E+01 -.351E+01 -.447E+01 -.532E-06 0.511E-05 0.192E-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 -.588E-05 -.674E-06 -.119E-04
-.709E+02 0.488E+02 0.490E+01 0.740E+02 -.527E+02 -.473E+01 -.344E+01 0.419E+01 -.704E-01 -.695E-05 0.128E-04 0.144E-05
-.372E+02 -.189E+02 0.698E+02 0.367E+02 0.209E+02 -.752E+02 0.166E+00 -.206E+01 0.524E+01 0.468E-06 -.349E-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 0.676E-06 -.748E-05 -.641E-05
0.862E+02 0.210E+00 0.791E+00 -.906E+02 -.176E+01 -.837E+00 0.511E+01 0.152E+01 0.832E-01 -.559E-06 -.214E-05 -.479E-06
0.195E+02 -.609E+02 -.556E+02 -.188E+02 0.645E+02 0.601E+02 -.788E+00 -.354E+01 -.433E+01 0.158E-05 0.873E-05 0.796E-05
0.250E+02 -.541E+02 0.533E+02 -.238E+02 0.570E+02 -.582E+02 -.117E+01 -.294E+01 0.470E+01 0.470E-05 0.304E-05 -.706E-05
-.666E+02 0.238E+03 0.259E+02 0.948E+02 -.255E+03 -.327E+02 -.281E+02 0.173E+02 0.643E+01 0.537E-04 -.159E-04 -.116E-03
-.157E+03 0.943E+02 -.103E+03 0.154E+03 -.115E+03 0.124E+03 0.377E+01 0.206E+02 -.207E+02 0.379E-04 0.100E-03 0.599E-04
0.160E+03 0.104E+01 -.760E+02 -.165E+03 -.258E+02 0.882E+02 0.485E+01 0.252E+02 -.121E+02 0.555E-04 0.776E-04 0.803E-04
-----------------------------------------------------------------------------------------------
0.160E+02 -.486E+02 0.236E+02 -.284E-13 0.462E-13 0.142E-13 -.160E+02 0.486E+02 -.236E+02 0.240E-03 0.175E-03 -.113E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28779 9.90503 10.11456 -0.200013 0.319450 0.912842
6.55837 11.42930 9.03199 0.168901 0.678476 0.009420
7.06162 12.59892 9.51712 -0.311839 -0.561975 -0.192335
4.85490 7.80784 11.32109 0.528399 -0.439978 -0.742971
9.17270 10.07058 9.85620 -0.404894 -0.307601 0.236894
3.84774 11.53037 10.46224 0.386359 -0.462082 0.066550
6.14581 11.40792 8.02972 -0.202889 0.369271 -0.451717
7.02022 13.56208 8.98969 -0.004558 -0.296768 -0.356101
7.51306 12.72531 10.51126 -0.150927 -0.386727 0.006582
5.20473 6.83935 11.72585 -0.235390 0.083906 -0.132479
4.52509 8.43628 12.13274 -0.098303 0.510758 0.501155
4.01345 7.67056 10.63288 -0.190973 -0.191403 -0.024908
9.87932 9.20815 9.87252 -0.378008 0.294585 0.094727
9.12306 10.45913 8.82997 -0.343234 -0.112565 -0.178793
9.57969 10.88845 10.45355 0.188261 0.127123 0.332963
2.77685 11.19979 10.44500 0.676839 -0.036096 0.037786
3.99714 12.21564 11.30645 -0.071939 0.057456 0.149343
4.06851 12.09215 9.54593 -0.021743 0.006984 -0.146672
5.98094 8.34346 10.61670 0.102136 -0.081431 -0.367492
7.91321 9.64075 10.41136 0.715196 0.026538 0.135259
4.71761 10.38426 10.61416 -0.151381 0.402078 0.109946
-----------------------------------------------------------------------------------
total drift: 0.011284 -0.003732 -0.003024
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.3247458249 eV
energy without entropy= -114.3374337049 energy(sigma->0) = -114.32897512
d Force = 0.5852908E-01[-0.275E-02, 0.120E+00] d Energy = 0.5793920E-01 0.590E-03
d Force =-0.3289914E+02[-0.302E+02,-0.356E+02] d Ewald =-0.3293483E+02 0.357E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2495058E-01 (-0.1138322E+01)
number of electron 54.0000084 magnetization 0.0000000
augmentation part 2.4645857 magnetization 0.0000000
free energy = -0.114349693682E+03 energy without entropy= -0.114363162011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2193253E-01 (-0.2634108E-01)
number of electron 54.0000084 magnetization 0.0000000
augmentation part 2.4655510 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8838
0.8838
free energy = -0.114371626211E+03 energy without entropy= -0.114385030941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1314673E-03 (-0.4928828E-03)
number of electron 54.0000084 magnetization 0.0000001
augmentation part 2.4644484 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5639
0.9826 2.1452
free energy = -0.114371494744E+03 energy without entropy= -0.114384820941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3717862E-03 (-0.3486797E-03)
number of electron 54.0000084 magnetization 0.0000001
augmentation part 2.4639619 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
2.3028 0.8809 0.8809
free energy = -0.114371866530E+03 energy without entropy= -0.114385042524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7097081E-04 (-0.8867969E-04)
number of electron 54.0000084 magnetization 0.0000000
augmentation part 2.4642639 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
2.4255 1.0540 1.0540 0.8292
free energy = -0.114371937501E+03 energy without entropy= -0.114385084995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1473371E-05 (-0.2081978E-04)
number of electron 54.0000084 magnetization 0.0000000
augmentation part 2.4643488 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
2.3548 1.0642 1.0642 0.9357 0.9357
free energy = -0.114371938974E+03 energy without entropy= -0.114385086276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5459196E-05 (-0.2832319E-05)
number of electron 54.0000084 magnetization 0.0000000
augmentation part 2.4643488 magnetization 0.0000000
free energy = -0.114371944433E+03 energy without entropy= -0.114385081721E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -58.8513 4 -59.1516 5 -59.3970
6 -59.5019 7 -42.1638 8 -42.0029 9 -42.0056 10 -41.4907
11 -41.5554 12 -41.5377 13 -41.5581 14 -41.6378 15 -41.6729
16 -41.7108 17 -41.7802 18 -41.7709 19 -80.0097 20 -80.0047
21 -80.1084
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 -25.0956 1.00000
2 -24.4199 1.00000
3 -24.0944 1.00000
4 -18.6717 1.00000
5 -17.0705 1.00000
6 -16.5872 1.00000
7 -16.1692 1.00000
8 -14.3233 1.00000
9 -12.8551 1.00000
10 -11.8322 1.00000
11 -11.5097 1.00000
12 -10.8640 1.00000
13 -10.7126 1.00000
14 -10.5984 1.00000
15 -10.3815 1.00000
16 -10.2907 1.00000
17 -10.0825 1.00000
18 -9.9361 1.00000
19 -9.7866 1.00000
20 -8.3827 1.00000
21 -7.2578 1.00000
22 -6.9409 1.00000
23 -6.8933 1.00000
24 -6.4760 1.00000
25 -6.3924 1.00001
26 -6.1738 1.00222
27 -5.8704 0.99778
28 -1.5346 -0.00000
29 -1.1808 -0.00000
30 -0.7250 -0.00000
31 -0.3715 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 0.4476 0.00000
41 0.4498 0.00000
42 0.4677 0.00000
43 0.4940 0.00000
44 0.5030 0.00000
45 0.5381 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 0.6983 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 -25.0956 1.00000
2 -24.4199 1.00000
3 -24.0944 1.00000
4 -18.6717 1.00000
5 -17.0705 1.00000
6 -16.5872 1.00000
7 -16.1692 1.00000
8 -14.3233 1.00000
9 -12.8551 1.00000
10 -11.8322 1.00000
11 -11.5097 1.00000
12 -10.8640 1.00000
13 -10.7126 1.00000
14 -10.5984 1.00000
15 -10.3815 1.00000
16 -10.2907 1.00000
17 -10.0825 1.00000
18 -9.9361 1.00000
19 -9.7866 1.00000
20 -8.3827 1.00000
21 -7.2578 1.00000
22 -6.9409 1.00000
23 -6.8933 1.00000
24 -6.4760 1.00000
25 -6.3924 1.00001
26 -6.1738 1.00222
27 -5.8704 0.99778
28 -1.5346 -0.00000
29 -1.1808 -0.00000
30 -0.7250 -0.00000
31 -0.3715 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 0.5495 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 -0.019 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 -0.019 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 -0.019 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 -0.019 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 0.020
-0.998 0.745 5.121 -1.366 -0.266 -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 -0.266 -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 0.020 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 1570.94956 2370.61029 617.60799 55.02592 -645.45398 -446.95163
Hartree 2048.16169 2921.14231 1517.38582 27.37501 -505.38015 -358.50623
E(xc) -214.48937 -214.49734 -215.21630 0.12705 -0.26354 -0.05038
Local -4173.62565 -5859.54562 -2711.24445 -78.62031 1147.38004 800.39440
n-local -88.14861 -91.80526 -99.89561 0.67079 -5.13418 -4.20574
augment 13.36928 15.18817 16.31440 -0.00009 0.85736 1.06047
Kinetic 834.36478 852.21823 871.98328 -4.50794 7.66514 9.60680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4741718 -5.7450742 -2.1207196 0.0704355 -0.3293101 1.3476827
in kB -1.1314272 -0.7670523 -0.2831474 0.0094042 -0.0439678 0.1799356
external PRESSURE = -0.7272090 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.174E+01 0.224E+01 -.789E-02 -.285E-02 -.223E-02
0.508E+01 -.306E+02 0.149E+03 -.481E+01 0.279E+02 -.147E+03 -.152E+00 0.325E+01 -.134E+01 -.480E-02 0.108E-02 -.582E-02
-.677E+02 -.199E+03 0.931E+01 0.680E+02 0.199E+03 -.966E+01 -.537E+00 -.619E+00 0.210E+00 -.476E-02 0.144E-02 -.572E-02
0.138E+03 0.167E+03 -.104E+03 -.143E+03 -.169E+03 0.107E+03 0.529E+01 0.236E+01 -.361E+01 -.246E-02 -.816E-02 -.251E-02
-.227E+03 -.874E+01 0.508E+02 0.232E+03 0.103E+02 -.532E+02 -.579E+01 -.153E+01 0.260E+01 -.293E-02 -.604E-02 -.327E-03
0.185E+03 -.143E+03 -.501E+01 -.189E+03 0.148E+03 0.423E+01 0.397E+01 -.505E+01 0.853E+00 -.324E-02 -.358E-02 -.695E-03
0.217E+02 -.832E+01 0.839E+02 -.240E+02 0.852E+01 -.897E+02 0.216E+01 0.152E+00 0.531E+01 -.662E-03 0.260E-03 -.258E-04
-.641E+01 -.750E+02 0.318E+02 0.621E+01 0.795E+02 -.347E+02 0.187E+00 -.491E+01 0.257E+01 -.808E-03 0.516E-03 -.910E-03
-.342E+02 -.438E+02 -.534E+02 0.363E+02 0.442E+02 0.583E+02 -.229E+01 -.731E+00 -.500E+01 -.933E-03 0.101E-02 -.709E-03
-.378E+01 0.785E+02 -.374E+02 0.543E+01 -.834E+02 0.393E+02 -.183E+01 0.486E+01 -.209E+01 -.576E-03 -.792E-04 -.718E-03
0.397E+02 -.542E+01 -.731E+02 -.415E+02 0.922E+01 0.778E+02 0.183E+01 -.344E+01 -.439E+01 -.443E-03 -.140E-02 -.814E-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 0.314E-03 -.539E-03 -.147E-03
-.706E+02 0.492E+02 0.507E+01 0.736E+02 -.531E+02 -.491E+01 -.343E+01 0.420E+01 -.592E-01 -.680E-03 -.104E-02 -.257E-03
-.371E+02 -.184E+02 0.696E+02 0.365E+02 0.202E+02 -.748E+02 0.155E+00 -.201E+01 0.516E+01 -.875E-03 -.166E-03 -.114E-02
-.616E+02 -.479E+02 -.325E+02 0.639E+02 0.521E+02 0.357E+02 -.219E+01 -.423E+01 -.298E+01 -.476E-03 0.746E-04 -.513E-04
0.861E+02 0.492E+00 0.778E+00 -.906E+02 -.208E+01 -.825E+00 0.511E+01 0.152E+01 0.759E-01 0.247E-03 -.299E-03 -.434E-03
0.201E+02 -.612E+02 -.549E+02 -.194E+02 0.648E+02 0.593E+02 -.715E+00 -.357E+01 -.427E+01 -.733E-03 -.448E-03 -.840E-03
0.251E+02 -.536E+02 0.535E+02 -.240E+02 0.565E+02 -.583E+02 -.113E+01 -.290E+01 0.468E+01 -.574E-03 -.146E-03 -.416E-03
-.656E+02 0.237E+03 0.309E+02 0.938E+02 -.254E+03 -.382E+02 -.280E+02 0.173E+02 0.688E+01 -.864E-02 -.942E-02 -.137E-01
-.154E+03 0.902E+02 -.109E+03 0.151E+03 -.110E+03 0.131E+03 0.417E+01 0.198E+02 -.215E+02 -.197E-02 0.518E-02 0.156E-01
0.156E+03 0.223E+00 -.814E+02 -.161E+03 -.249E+02 0.942E+02 0.449E+01 0.250E+02 -.127E+02 -.395E-02 0.306E-02 0.113E-01
-----------------------------------------------------------------------------------------------
0.155E+02 -.483E+02 0.239E+02 0.000E+00 -.107E-12 -.853E-13 -.155E+02 0.483E+02 -.239E+02 -.468E-01 -.216E-01 -.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28478 9.91326 10.11708 -0.062050 0.219681 0.957855
6.55756 11.42652 9.02076 0.118098 0.614231 0.012268
7.05936 12.59220 9.51290 -0.256380 -0.422168 -0.151068
4.86062 7.80111 11.31116 0.396827 -0.140774 -0.535964
9.17387 10.06411 9.86245 -0.243732 0.007137 0.187293
3.84237 11.53339 10.46750 0.381562 -0.284385 0.063583
6.14342 11.40943 8.01837 -0.176420 0.352029 -0.423374
7.02263 13.55919 8.98774 -0.006850 -0.351015 -0.327528
7.50648 12.71791 10.51199 -0.177633 -0.412169 -0.074001
5.21316 6.83925 11.71977 -0.189366 -0.013868 -0.132353
4.53234 8.43370 12.13025 -0.026757 0.365262 0.309211
4.01214 7.66490 10.63169 -0.176333 -0.207579 -0.041616
9.87611 9.19851 9.87683 -0.392958 0.258597 0.100761
9.12406 10.45124 8.82931 -0.355051 -0.174192 -0.015000
9.60216 10.88604 10.45229 0.106306 -0.020909 0.213425
2.77241 11.20056 10.45141 0.672408 -0.071504 0.028216
3.98001 12.23058 11.30681 -0.057401 0.020395 0.100459
4.06015 12.09163 9.54488 -0.027893 -0.040132 -0.076415
5.98003 8.34400 10.60131 0.111163 -0.006295 -0.385464
7.91833 9.65850 10.43323 0.409223 0.016074 0.105219
4.71982 10.39933 10.63324 -0.046764 0.291584 0.084493
-----------------------------------------------------------------------------------
total drift: 0.015011 -0.012064 -0.001008
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.3719444333 eV
energy without entropy= -114.3850817209 energy(sigma->0) = -114.37632353
d Force = 0.4735709E-01[ 0.413E-01, 0.535E-01] d Energy = 0.4719861E-01 0.158E-03
d Force = 0.7016176E+01[ 0.728E+01, 0.675E+01] d Ewald = 0.7016743E+01-0.568E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.047199 1 .order -0.047357 -0.053461 -0.041253
(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 = 0.65794
trial = 0.15542
opt step = 0.62170 (harmonic = 0.68065) maximal distance =0.08988477
next E = -114.441806 (d E = -0.11706)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1696372E+00 (-0.1017790E+02)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4582151 magnetization 0.0000000
free energy = -0.114202301822E+03 energy without entropy= -0.114218350418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2437402E+00 (-0.2803750E+00)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4728102 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7984
0.7984
free energy = -0.114446041988E+03 energy without entropy= -0.114463380328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) : 0.9035829E-02 (-0.6041290E-02)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4629931 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
0.9440 1.9571
free energy = -0.114437006159E+03 energy without entropy= -0.114453567224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3311260E-03 (-0.3904155E-02)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4550500 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
2.2058 0.9078 0.9078
free energy = -0.114437337285E+03 energy without entropy= -0.114452656355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7258460E-03 (-0.8960319E-03)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4579854 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
2.3831 1.0149 1.0149 0.8254
free energy = -0.114438063131E+03 energy without entropy= -0.114453705019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1430455E-03 (-0.1702055E-03)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4588618 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
2.3095 1.0199 1.0199 1.0262 1.0262
free energy = -0.114438206177E+03 energy without entropy= -0.114454028631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4947794E-04 (-0.2056905E-04)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4591817 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
2.5513 1.5506 1.1806 0.8850 1.0154 1.0154
free energy = -0.114438255655E+03 energy without entropy= -0.114453960937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1601484E-03 (-0.1405675E-04)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4590951 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
2.5351 1.8385 1.0954 1.0954 0.8903 0.9531 0.9531
free energy = -0.114438415803E+03 energy without entropy= -0.114454021331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6861060E-04 (-0.4452266E-05)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4591380 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
2.5394 1.9578 0.9724 0.9724 1.0243 1.0243 0.8653 0.8653
free energy = -0.114438484414E+03 energy without entropy= -0.114454130937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5290766E-04 (-0.1251274E-05)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592242 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
2.4354 2.4354 1.4312 1.4312 0.9531 0.9531 0.8560 0.9711 0.9711
free energy = -0.114438537321E+03 energy without entropy= -0.114454187709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1441359E-03 (-0.1569778E-05)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592997 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
3.1451 2.6071 1.6436 0.9559 0.9559 1.2565 0.9051 0.9051 0.9381 0.9381
free energy = -0.114438681457E+03 energy without entropy= -0.114454308215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7340763E-04 (-0.7705210E-06)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592793 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
3.7243 2.5446 1.7017 1.0074 1.0074 0.9825 0.9825 1.0877 0.9744 0.9744
0.8220
free energy = -0.114438754865E+03 energy without entropy= -0.114454347031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4280251E-04 (-0.5005850E-06)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592323 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
4.3485 2.5411 1.7341 1.2679 1.2679 0.9638 0.9638 1.0787 1.0787 0.8977
0.9637 0.9637
free energy = -0.114438797667E+03 energy without entropy= -0.114454370800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3763393E-04 (-0.2078968E-06)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592355 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
5.0222 2.4824 2.2616 1.4880 1.4880 0.9792 0.9792 1.0786 1.0786 0.8780
0.8780 0.9536 0.9536
free energy = -0.114438835301E+03 energy without entropy= -0.114454406976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 15) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3256193E-04 (-0.2212963E-06)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592243 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
5.7333 2.5901 2.5901 1.4418 1.4418 1.1518 1.1518 0.9622 0.9622 1.0112
1.0112 0.8871 0.8871 0.6780
free energy = -0.114438867863E+03 energy without entropy= -0.114454433860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1143432E-04 (-0.7409226E-07)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592287 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
6.7968 2.7339 2.4202 1.6721 1.4074 1.4074 0.9772 0.9772 1.1257 1.1257
0.9812 0.9812 0.9516 0.8621 0.6212
free energy = -0.114438879298E+03 energy without entropy= -0.114454442770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9079961E-05 (-0.5129961E-07)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592287 magnetization 0.0000001
free energy = -0.114438888378E+03 energy without entropy= -0.114454452924E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -58.7029 3 -58.9303 4 -59.2245 5 -59.3920
6 -59.5510 7 -42.2130 8 -41.9968 9 -41.9916 10 -41.6501
11 -41.3809 12 -41.6037 13 -41.5234 14 -41.4428 15 -41.3842
16 -41.7288 17 -41.7047 18 -41.7171 19 -80.0914 20 -79.9562
21 -80.1700
E-fermi : -5.7502 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 -25.0909 1.00000
2 -24.4307 1.00000
3 -24.1573 1.00000
4 -18.7574 1.00000
5 -17.0044 1.00000
6 -16.5387 1.00000
7 -16.1300 1.00000
8 -14.3251 1.00000
9 -12.8800 1.00000
10 -11.8263 1.00000
11 -11.5436 1.00000
12 -10.8835 1.00000
13 -10.7412 1.00000
14 -10.6004 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 -8.3841 1.00000
21 -7.2074 1.00000
22 -6.9926 1.00000
23 -6.8399 1.00000
24 -6.5439 1.00000
25 -6.4133 1.00001
26 -6.1612 1.00667
27 -5.9129 0.99331
28 -1.5854 -0.00000
29 -1.1408 -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 0.0976 0.00000
36 0.2085 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 0.5089 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 -25.0909 1.00000
2 -24.4307 1.00000
3 -24.1573 1.00000
4 -18.7574 1.00000
5 -17.0044 1.00000
6 -16.5387 1.00000
7 -16.1300 1.00000
8 -14.3251 1.00000
9 -12.8800 1.00000
10 -11.8263 1.00000
11 -11.5436 1.00000
12 -10.8835 1.00000
13 -10.7412 1.00000
14 -10.6004 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 -8.3841 1.00000
21 -7.2074 1.00000
22 -6.9926 1.00000
23 -6.8399 1.00000
24 -6.5439 1.00000
25 -6.4133 1.00001
26 -6.1612 1.00667
27 -5.9129 0.99331
28 -1.5854 -0.00000
29 -1.1408 -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 0.0976 0.00000
36 0.2085 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 0.5089 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
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
-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
total augmentation occupancy for first ion, spin component: 1
9.270 -4.613 -0.913 0.886 -0.060 0.390 -0.370 0.028
-4.613 2.495 0.688 -0.691 0.058 -0.270 0.256 -0.024
-0.913 0.688 5.025 -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
-0.060 0.058 -0.201 -0.444 5.462 0.089 0.149 -1.768
0.390 -0.270 -1.556 0.404 0.089 0.506 -0.131 -0.036
-0.370 0.256 0.401 -0.689 0.149 -0.131 0.191 -0.051
0.028 -0.024 0.089 0.150 -1.768 -0.036 -0.051 0.595
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 1548.12751 2344.98332 641.91350 43.29544 -623.81973 -437.16528
Hartree 2031.67396 2898.95948 1531.48052 19.75223 -486.87862 -349.07520
E(xc) -214.13574 -214.18454 -214.82653 0.10943 -0.25437 -0.05196
Local -4134.20460 -5812.29515 -2749.78671 -60.40978 1106.21580 780.56990
n-local -88.40954 -91.67200 -99.20472 0.51680 -5.15944 -4.18664
augment 13.39183 15.24060 16.27697 0.08689 0.90677 1.07841
Kinetic 832.27513 851.25798 869.08551 -3.07892 8.44632 10.05924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3373104 -6.7661626 -4.1173242 0.2720894 -0.5432753 1.2284764
in kB -1.3801837 -0.9033827 -0.5497236 0.0363280 -0.0725353 0.1640198
external PRESSURE = -0.9444300 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.670E+01 -.127E+02 0.586E+02 0.731E+01 0.146E+02 -.607E+02 -.330E+00 -.190E+01 0.321E+01 0.467E-03 0.234E-03 -.405E-04
0.580E+01 -.256E+02 0.154E+03 -.563E+01 0.230E+02 -.154E+03 -.202E+00 0.309E+01 -.901E+00 0.130E-03 -.677E-04 0.847E-04
-.681E+02 -.199E+03 0.101E+02 0.685E+02 0.200E+03 -.103E+02 -.449E+00 -.444E+00 0.169E+00 0.745E-04 -.624E-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 -.340E+01 -.270E-03 -.121E-03 0.135E-03
-.227E+03 -.394E+01 0.550E+02 0.232E+03 0.564E+01 -.577E+02 -.555E+01 -.811E+00 0.275E+01 -.425E-03 -.434E-04 0.220E-03
0.187E+03 -.141E+03 -.177E+01 -.191E+03 0.146E+03 0.771E+00 0.413E+01 -.478E+01 0.105E+01 -.971E-04 0.255E-03 0.189E-04
0.220E+02 -.837E+01 0.836E+02 -.243E+02 0.860E+01 -.892E+02 0.218E+01 0.745E-01 0.528E+01 -.297E-05 -.110E-05 -.290E-04
-.712E+01 -.749E+02 0.313E+02 0.700E+01 0.792E+02 -.340E+02 0.111E+00 -.485E+01 0.247E+01 -.956E-05 0.147E-04 -.121E-04
-.333E+02 -.441E+02 -.532E+02 0.352E+02 0.443E+02 0.578E+02 -.217E+01 -.712E+00 -.495E+01 -.150E-06 -.447E-04 -.300E-05
-.485E+01 0.783E+02 -.380E+02 0.674E+01 -.836E+02 0.401E+02 -.193E+01 0.493E+01 -.227E+01 0.945E-05 -.165E-03 0.623E-04
0.383E+02 -.432E+01 -.722E+02 -.398E+02 0.751E+01 0.762E+02 0.166E+01 -.323E+01 -.416E+01 -.635E-04 0.702E-04 0.116E-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 -.147E-03 -.525E-04 -.838E-04
-.694E+02 0.503E+02 0.556E+01 0.723E+02 -.543E+02 -.540E+01 -.340E+01 0.423E+01 -.238E-01 -.131E-03 0.894E-04 0.130E-04
-.366E+02 -.168E+02 0.690E+02 0.361E+02 0.184E+02 -.735E+02 0.122E+00 -.187E+01 0.492E+01 -.455E-04 -.287E-04 0.106E-03
-.631E+02 -.463E+02 -.296E+02 0.652E+02 0.498E+02 0.321E+02 -.231E+01 -.393E+01 -.263E+01 -.122E-03 -.750E-04 -.358E-04
0.859E+02 0.134E+01 0.734E+00 -.904E+02 -.304E+01 -.783E+00 0.511E+01 0.152E+01 0.549E-01 -.919E-04 0.224E-04 -.455E-05
0.218E+02 -.620E+02 -.529E+02 -.213E+02 0.655E+02 0.569E+02 -.505E+00 -.364E+01 -.407E+01 -.963E-05 0.594E-04 0.355E-04
0.256E+02 -.521E+02 0.541E+02 -.246E+02 0.547E+02 -.586E+02 -.104E+01 -.276E+01 0.462E+01 -.154E-04 0.674E-04 -.518E-04
-.631E+02 0.233E+03 0.453E+02 0.908E+02 -.250E+03 -.540E+02 -.276E+02 0.170E+02 0.826E+01 0.791E-03 0.471E-03 -.294E-03
-.147E+03 0.778E+02 -.126E+03 0.142E+03 -.952E+02 0.150E+03 0.511E+01 0.174E+02 -.238E+02 0.327E-03 0.175E-03 -.251E-04
0.147E+03 -.218E+01 -.969E+02 -.150E+03 -.221E+02 0.112E+03 0.343E+01 0.242E+02 -.147E+02 0.321E-03 0.118E-03 -.154E-03
-----------------------------------------------------------------------------------------------
0.141E+02 -.472E+02 0.247E+02 0.000E+00 0.711E-14 -.142E-13 -.141E+02 0.472E+02 -.247E+02 0.690E-03 0.915E-03 0.163E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27576 9.93793 10.12463 0.282781 -0.048982 1.090264
6.55513 11.41816 8.98710 -0.027934 0.418251 0.041820
7.05257 12.57203 9.50023 -0.099525 0.021884 -0.025186
4.87777 7.78090 11.28137 0.022604 0.723357 0.024054
9.17740 10.04472 9.88121 0.240663 0.895175 0.041123
3.82626 11.54244 10.48328 0.354357 0.256755 0.054929
6.13626 11.41394 7.98433 -0.094530 0.294650 -0.331711
7.02987 13.55054 8.98189 -0.013802 -0.516663 -0.242394
7.48674 12.69569 10.51418 -0.252294 -0.488219 -0.315015
5.23845 6.83896 11.70153 -0.044674 -0.309114 -0.124052
4.55408 8.42598 12.12277 0.160681 -0.036176 -0.218635
4.00821 7.64791 10.62814 -0.113392 -0.256192 -0.078055
9.86649 9.16959 9.88974 -0.449669 0.156578 0.130676
9.12705 10.42756 8.82730 -0.395360 -0.345633 0.451043
9.66957 10.87879 10.44853 -0.184208 -0.481757 -0.122817
2.75909 11.20286 10.47063 0.665936 -0.180875 0.007507
3.92862 12.27539 11.30790 -0.011119 -0.129059 -0.070166
4.03508 12.09007 9.54175 -0.038918 -0.181133 0.139595
5.97729 8.34561 10.55514 0.129408 0.224555 -0.421447
7.93367 9.71175 10.49884 -0.404890 0.003232 -0.024781
4.72645 10.44452 10.69048 0.273886 -0.020633 -0.006752
-----------------------------------------------------------------------------------
total drift: 0.001682 0.016367 -0.036047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.4388883776 eV
energy without entropy= -114.4544529241 energy(sigma->0) = -114.44407656
d Force = 0.6725004E-01[ 0.107E-01, 0.124E+00] d Energy = 0.6694394E-01 0.306E-03
d Force = 0.2412512E+02[ 0.264E+02, 0.218E+02] d Ewald = 0.2414334E+02-0.182E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4140982E-01 (-0.1377138E+01)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4581905 magnetization 0.0000000
free energy = -0.114480289121E+03 energy without entropy= -0.114496647545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2817984E-01 (-0.3335325E-01)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4618047 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8605
0.8605
free energy = -0.114508468956E+03 energy without entropy= -0.114525271734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2114351E-03 (-0.6951954E-03)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4602033 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
0.9617 2.1745
free energy = -0.114508257521E+03 energy without entropy= -0.114525111839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1108037E-02 (-0.5105532E-03)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4582760 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
2.2692 0.8700 0.8700
free energy = -0.114509365557E+03 energy without entropy= -0.114526090090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6184529E-04 (-0.1269795E-03)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4589811 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
2.4152 0.9871 0.9871 0.8149
free energy = -0.114509427402E+03 energy without entropy= -0.114526236387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2184693E-06 (-0.2621089E-04)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4593674 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.3315 1.0075 1.0075 0.9411 0.9411
free energy = -0.114509427621E+03 energy without entropy= -0.114526337411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5373138E-05 (-0.2835817E-05)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4593674 magnetization -0.0000000
free energy = -0.114509432994E+03 energy without entropy= -0.114526329815E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4449 2 -58.6835 3 -58.8947 4 -59.2550 5 -59.3986
6 -59.5533 7 -42.1526 8 -41.9893 9 -41.9938 10 -41.6032
11 -41.4011 12 -41.5826 13 -41.5180 14 -41.4818 15 -41.4533
16 -41.7380 17 -41.7157 18 -41.7296 19 -80.1225 20 -79.9462
21 -80.1785
E-fermi : -5.7587 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 -25.0967 1.00000
2 -24.4161 1.00000
3 -24.1540 1.00000
4 -18.7684 1.00000
5 -17.0050 1.00000
6 -16.5564 1.00000
7 -16.1568 1.00000
8 -14.2658 1.00000
9 -12.8870 1.00000
10 -11.8222 1.00000
11 -11.5511 1.00000
12 -10.8748 1.00000
13 -10.7572 1.00000
14 -10.5918 1.00000
15 -10.3416 1.00000
16 -10.2168 1.00000
17 -10.1115 1.00000
18 -9.9301 1.00000
19 -9.8294 1.00000
20 -8.3611 1.00000
21 -7.1978 1.00000
22 -7.0420 1.00000
23 -6.8386 1.00000
24 -6.5547 1.00000
25 -6.4689 1.00000
26 -6.1478 1.00949
27 -5.9191 0.99050
28 -1.5334 -0.00000
29 -1.0300 -0.00000
30 -0.7546 -0.00000
31 -0.4380 -0.00000
32 -0.2180 0.00000
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 0.3044 0.00000
39 0.3811 0.00000
40 0.4344 0.00000
41 0.4449 0.00000
42 0.4597 0.00000
43 0.4843 0.00000
44 0.5039 0.00000
45 0.5399 0.00000
46 0.5631 0.00000
47 0.5994 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
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0967 1.00000
2 -24.4161 1.00000
3 -24.1540 1.00000
4 -18.7684 1.00000
5 -17.0050 1.00000
6 -16.5564 1.00000
7 -16.1568 1.00000
8 -14.2658 1.00000
9 -12.8870 1.00000
10 -11.8222 1.00000
11 -11.5511 1.00000
12 -10.8748 1.00000
13 -10.7572 1.00000
14 -10.5918 1.00000
15 -10.3416 1.00000
16 -10.2168 1.00000
17 -10.1115 1.00000
18 -9.9301 1.00000
19 -9.8294 1.00000
20 -8.3611 1.00000
21 -7.1978 1.00000
22 -7.0420 1.00000
23 -6.8386 1.00000
24 -6.5547 1.00000
25 -6.4689 1.00000
26 -6.1478 1.00949
27 -5.9191 0.99050
28 -1.5334 -0.00000
29 -1.0300 -0.00000
30 -0.7546 -0.00000
31 -0.4380 -0.00000
32 -0.2180 0.00000
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 0.3044 0.00000
39 0.3810 0.00000
40 0.4344 0.00000
41 0.4449 0.00000
42 0.4597 0.00000
43 0.4843 0.00000
44 0.5039 0.00000
45 0.5399 0.00000
46 0.5631 0.00000
47 0.5994 0.00000
48 0.6241 0.00000
49 0.6621 0.00000
50 0.6734 0.00000
51 0.6979 0.00000
52 0.7318 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
-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
-0.002 -0.003 0.000 0.001 4.347 0.000 0.003 8.110
-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
-0.002 -0.003 0.000 0.001 4.347 0.000 0.003 8.110
-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
9.272 -4.617 -1.001 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
-1.001 0.734 5.050 -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 5.455 0.085 0.143 -1.765
0.422 -0.286 -1.568 0.380 0.085 0.511 -0.123 -0.034
-0.366 0.254 0.378 -0.684 0.143 -0.123 0.189 -0.049
0.038 -0.030 0.085 0.144 -1.765 -0.034 -0.049 0.594
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 1541.04713 2339.14239 651.64286 41.00192 -613.06586 -432.45995
Hartree 2026.87273 2893.97371 1538.03649 18.06203 -480.00470 -345.70030
E(xc) -214.13827 -214.18274 -214.78993 0.10672 -0.24991 -0.04923
Local -4122.61480 -5801.44946 -2765.79779 -56.50240 1088.87448 772.43772
n-local -88.35036 -91.78921 -99.23500 0.42301 -5.08862 -4.17195
augment 13.39558 15.24962 16.27672 0.10752 0.90286 1.08567
Kinetic 832.07772 851.66400 868.52319 -2.59216 8.45408 10.16947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7661211 -6.4475416 -4.3993147 0.6066333 -0.1776565 1.3114257
in kB -1.4374363 -0.8608421 -0.5873735 0.0809945 -0.0237198 0.1750947
external PRESSURE = -0.9618840 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.720E+01 -.146E+02 0.557E+02 0.772E+01 0.161E+02 -.582E+02 -.196E+00 -.135E+01 0.327E+01 -.304E-03 -.562E-02 0.607E-02
0.681E+01 -.230E+02 0.157E+03 -.678E+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 0.153E+00 0.156E-03 -.396E-02 -.339E-02
0.134E+03 0.167E+03 -.997E+02 -.139E+03 -.170E+03 0.103E+03 0.502E+01 0.284E+01 -.343E+01 -.688E-03 -.419E-02 0.352E-02
-.225E+03 -.279E+01 0.550E+02 0.231E+03 0.431E+01 -.578E+02 -.555E+01 -.925E+00 0.280E+01 0.915E-02 -.313E-02 0.214E-02
0.186E+03 -.140E+03 -.927E+00 -.190E+03 0.145E+03 -.147E+00 0.415E+01 -.478E+01 0.113E+01 -.499E-02 -.158E-02 0.488E-02
0.220E+02 -.831E+01 0.832E+02 -.242E+02 0.851E+01 -.886E+02 0.216E+01 0.570E-01 0.521E+01 0.557E-03 0.799E-03 0.321E-03
-.745E+01 -.750E+02 0.315E+02 0.736E+01 0.795E+02 -.342E+02 0.849E-01 -.487E+01 0.250E+01 0.167E-03 -.638E-03 -.333E-03
-.332E+02 -.442E+02 -.533E+02 0.351E+02 0.444E+02 0.580E+02 -.215E+01 -.679E+00 -.498E+01 0.408E-03 -.562E-03 -.296E-03
-.497E+01 0.780E+02 -.377E+02 0.679E+01 -.830E+02 0.397E+02 -.189E+01 0.485E+01 -.223E+01 0.207E-03 -.690E-03 0.855E-03
0.380E+02 -.385E+01 -.722E+02 -.395E+02 0.703E+01 0.762E+02 0.165E+01 -.320E+01 -.419E+01 -.150E-03 -.639E-03 0.949E-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 -.533E-03 -.673E-03 0.673E-03
-.686E+02 0.509E+02 0.567E+01 0.715E+02 -.550E+02 -.552E+01 -.332E+01 0.426E+01 -.174E-01 0.904E-03 0.835E-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 -.584E-03 0.594E-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 -.799E+00 0.513E+01 0.157E+01 0.525E-01 -.348E-03 0.132E-03 0.594E-03
0.226E+02 -.623E+02 -.524E+02 -.222E+02 0.659E+02 0.564E+02 -.413E+00 -.370E+01 -.406E+01 -.103E-02 -.689E-03 0.315E-03
0.260E+02 -.515E+02 0.545E+02 -.250E+02 0.541E+02 -.591E+02 -.996E+00 -.272E+01 0.467E+01 -.146E-02 0.186E-03 0.827E-03
-.615E+02 0.234E+03 0.516E+02 0.888E+02 -.251E+03 -.612E+02 -.273E+02 0.174E+02 0.924E+01 0.344E-02 0.596E-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 0.434E-03 0.451E-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 0.481E-02 0.395E-02 0.263E-01
-----------------------------------------------------------------------------------------------
0.139E+02 -.470E+02 0.240E+02 0.284E-13 -.107E-12 -.995E-13 -.139E+02 0.471E+02 -.241E+02 0.179E-01 -.996E-02 0.620E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27598 9.94604 10.14038 0.323916 0.144945 0.776125
6.55393 11.42024 8.97574 -0.220222 0.029869 -0.036543
7.04898 12.56518 9.49546 -0.022704 0.219882 0.004594
4.88409 7.78245 11.27116 -0.004761 0.485126 0.047045
9.18154 10.04863 9.88831 0.103776 0.598299 0.058002
3.82483 11.54870 10.48950 0.328893 0.242731 0.058361
6.13260 11.41907 7.96835 -0.014702 0.261328 -0.161912
7.03225 13.54129 8.97692 -0.004843 -0.434326 -0.241948
7.47676 12.68201 10.51117 -0.224411 -0.461655 -0.284794
5.24682 6.83514 11.69362 -0.067139 -0.133898 -0.210202
4.56367 8.42283 12.11751 0.173052 -0.014834 -0.251024
4.00547 7.63885 10.62596 -0.001896 -0.203000 -0.033147
9.85770 9.16127 9.89586 -0.476446 0.192105 0.138908
9.12336 10.41507 8.83200 -0.397839 -0.275251 0.415634
9.69113 10.87045 10.44573 -0.163962 -0.339031 -0.055084
2.76238 11.20150 10.47750 0.603418 -0.219798 0.004611
3.91037 12.28963 11.30744 0.039630 -0.104754 -0.053490
4.02578 12.08734 9.54232 0.006411 -0.162591 0.124751
5.97788 8.34887 10.53381 0.008272 0.160908 -0.304638
7.93421 9.73056 10.52167 -0.315634 0.070011 -0.034084
4.73207 10.46020 10.71058 0.327193 -0.056066 0.038834
-----------------------------------------------------------------------------------
total drift: 0.003469 0.029439 -0.002350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.5094329940 eV
energy without entropy= -114.5263298154 energy(sigma->0) = -114.51506527
d Force = 0.7070385E-01[ 0.622E-01, 0.792E-01] d Energy = 0.7054462E-01 0.159E-03
d Force = 0.3191590E+01[ 0.350E+01, 0.288E+01] d Ewald = 0.3192048E+01-0.458E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.070545 1 .order -0.070704 -0.079191 -0.062216
(g-gl).g = 0.224E+00 g.g = 0.303E+00 gl.gl = 0.339E+00
g(Force) = 0.303E+00 g(Stress)= 0.000E+00 ortho = 0.230E-01
gamma = 0.66092
trial = 0.24868
opt step = 0.99472 (harmonic = 1.16014) maximal distance =0.09131724
next E = -114.663200 (d E = -0.22431)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2003232E+00 (-0.1228919E+02)
number of electron 53.9999966 magnetization 0.0000000
augmentation part 2.4508543 magnetization -0.0000000
free energy = -0.114309104390E+03 energy without entropy= -0.114328045381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3166448E+00 (-0.3659582E+00)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4764456 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7729
0.7729
free energy = -0.114625749199E+03 energy without entropy= -0.114648616887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1179541E-01 (-0.8270674E-02)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4650215 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
0.9335 2.0130
free energy = -0.114613953789E+03 energy without entropy= -0.114636450461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2888986E-02 (-0.6885980E-02)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4503060 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
2.1615 0.8681 0.8681
free energy = -0.114616842775E+03 energy without entropy= -0.114638820635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1217452E-03 (-0.1476157E-02)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4548162 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
2.3882 0.9790 0.9790 0.8047
free energy = -0.114616964520E+03 energy without entropy= -0.114639923790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8742591E-04 (-0.3167061E-03)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4575560 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
2.3102 1.0047 1.0047 0.9845 0.9845
free energy = -0.114617051946E+03 energy without entropy= -0.114640558688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5906778E-04 (-0.2639378E-04)
number of electron 53.9999965 magnetization 0.0000001
augmentation part 2.4576556 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
2.5345 1.6518 1.0021 1.0021 1.0896 0.8374
free energy = -0.114617111014E+03 energy without entropy= -0.114640607279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1788705E-03 (-0.1451649E-04)
number of electron 53.9999965 magnetization 0.0000001
augmentation part 2.4577736 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
2.5244 1.4888 1.4888 0.9254 0.9254 1.0049 0.8498
free energy = -0.114617289884E+03 energy without entropy= -0.114640888502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9135103E-04 (-0.2867693E-05)
number of electron 53.9999965 magnetization 0.0000001
augmentation part 2.4576662 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.6074 2.0664 0.9885 0.9885 0.8532 0.9374 1.0893 1.0893
free energy = -0.114617381235E+03 energy without entropy= -0.114641082795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1037918E-03 (-0.2643153E-05)
number of electron 53.9999965 magnetization 0.0000001
augmentation part 2.4579499 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
2.7085 2.1665 1.4064 0.9870 0.9870 0.8261 1.1172 1.0797 1.0797
free energy = -0.114617485027E+03 energy without entropy= -0.114641277762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1200112E-03 (-0.8963884E-06)
number of electron 53.9999965 magnetization 0.0000002
augmentation part 2.4579316 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
3.4301 2.4989 1.4850 1.4850 0.9957 0.9957 0.8865 0.8949 0.9884 0.9884
free energy = -0.114617605038E+03 energy without entropy= -0.114641443331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1040689E-03 (-0.1101889E-05)
number of electron 53.9999965 magnetization 0.0000002
augmentation part 2.4579174 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
4.0207 2.5205 1.5672 1.5672 0.9943 0.9943 1.0375 1.0375 0.8235 1.0036
1.0036
free energy = -0.114617709107E+03 energy without entropy= -0.114641591701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7095214E-04 (-0.4030717E-06)
number of electron 53.9999965 magnetization 0.0000003
augmentation part 2.4578979 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5674
4.5745 2.6032 2.1177 1.3932 1.3932 1.0032 1.0032 1.0351 1.0351 0.8133
0.9453 0.8913
free energy = -0.114617780059E+03 energy without entropy= -0.114641687439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4990374E-04 (-0.2666793E-06)
number of electron 53.9999965 magnetization 0.0000004
augmentation part 2.4578944 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
5.0675 2.6614 2.2362 1.4438 1.4438 1.0081 1.0081 1.0754 1.0754 0.9459
0.9459 0.8103 0.7224
free energy = -0.114617829963E+03 energy without entropy= -0.114641746544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2359014E-04 (-0.1193310E-06)
number of electron 53.9999965 magnetization 0.0000005
augmentation part 2.4579021 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
5.9580 2.6817 2.2663 1.6708 1.6708 1.0046 1.0046 1.1038 1.1038 1.0436
1.0436 0.9261 0.8430 0.6229
free energy = -0.114617853553E+03 energy without entropy= -0.114641773871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2253610E-04 (-0.1014735E-06)
number of electron 53.9999965 magnetization 0.0000007
augmentation part 2.4579088 magnetization -0.0000008
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
6.8275 3.2224 2.4995 1.7444 1.7444 1.0065 1.0065 1.1189 1.1189 1.0807
0.9972 0.9972 0.9377 0.8301 0.6065
free energy = -0.114617876089E+03 energy without entropy= -0.114641797610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1322442E-04 (-0.5385324E-07)
number of electron 53.9999965 magnetization 0.0000009
augmentation part 2.4579090 magnetization -0.0000010
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
7.0456 3.4095 2.5158 1.7464 1.7464 1.2100 1.2100 1.0040 1.0040 1.1646
1.0229 1.0229 0.9734 0.8312 0.8020 0.6034
free energy = -0.114617889314E+03 energy without entropy= -0.114641810105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7187894E-05 (-0.2155114E-07)
number of electron 53.9999965 magnetization 0.0000009
augmentation part 2.4579090 magnetization -0.0000010
free energy = -0.114617896502E+03 energy without entropy= -0.114641816878E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -58.5978 3 -58.7695 4 -59.3544 5 -59.4538
6 -59.5613 7 -41.9536 8 -41.9351 9 -41.9701 10 -41.4872
11 -41.4698 12 -41.5235 13 -41.5230 14 -41.6030 15 -41.6737
16 -41.7547 17 -41.7354 18 -41.7506 19 -80.2158 20 -79.9473
21 -80.1986
E-fermi : -5.8080 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 -25.1092 1.00000
2 -24.4043 1.00000
3 -24.1096 1.00000
4 -18.7787 1.00000
5 -17.0062 1.00000
6 -16.6051 1.00000
7 -16.2428 1.00000
8 -14.0657 1.00000
9 -12.9055 1.00000
10 -11.8109 1.00000
11 -11.5588 1.00000
12 -10.8813 1.00000
13 -10.7668 1.00000
14 -10.5559 1.00000
15 -10.3465 1.00000
16 -10.2775 1.00000
17 -10.0801 1.00000
18 -9.9073 1.00000
19 -9.7800 1.00000
20 -8.2736 1.00000
21 -7.1889 1.00000
22 -7.1610 1.00000
23 -6.8622 1.00000
24 -6.6405 1.00000
25 -6.5476 1.00000
26 -6.1048 1.02835
27 -5.9551 0.97165
28 -1.3664 -0.00000
29 -0.8997 -0.00000
30 -0.6587 -0.00000
31 -0.4481 0.00000
32 -0.2164 0.00000
33 -0.0969 0.00000
34 0.0773 0.00000
35 0.0950 0.00000
36 0.2240 0.00000
37 0.2873 0.00000
38 0.3083 0.00000
39 0.3854 0.00000
40 0.4412 0.00000
41 0.4517 0.00000
42 0.4629 0.00000
43 0.4862 0.00000
44 0.5157 0.00000
45 0.5477 0.00000
46 0.5561 0.00000
47 0.5872 0.00000
48 0.6465 0.00000
49 0.6592 0.00000
50 0.6881 0.00000
51 0.6977 0.00000
52 0.7426 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 -24.4043 1.00000
3 -24.1096 1.00000
4 -18.7787 1.00000
5 -17.0062 1.00000
6 -16.6051 1.00000
7 -16.2428 1.00000
8 -14.0657 1.00000
9 -12.9055 1.00000
10 -11.8110 1.00000
11 -11.5588 1.00000
12 -10.8813 1.00000
13 -10.7668 1.00000
14 -10.5559 1.00000
15 -10.3465 1.00000
16 -10.2775 1.00000
17 -10.0801 1.00000
18 -9.9073 1.00000
19 -9.7800 1.00000
20 -8.2736 1.00000
21 -7.1889 1.00000
22 -7.1610 1.00000
23 -6.8622 1.00000
24 -6.6405 1.00000
25 -6.5476 1.00000
26 -6.1048 1.02835
27 -5.9551 0.97164
28 -1.3664 -0.00000
29 -0.8996 -0.00000
30 -0.6587 -0.00000
31 -0.4481 0.00000
32 -0.2164 0.00000
33 -0.0969 0.00000
34 0.0773 0.00000
35 0.0950 0.00000
36 0.2240 0.00000
37 0.2873 0.00000
38 0.3083 0.00000
39 0.3854 0.00000
40 0.4412 0.00000
41 0.4517 0.00000
42 0.4629 0.00000
43 0.4863 0.00000
44 0.5157 0.00000
45 0.5477 0.00000
46 0.5560 0.00000
47 0.5872 0.00000
48 0.6464 0.00000
49 0.6591 0.00000
50 0.6881 0.00000
51 0.6977 0.00000
52 0.7426 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
9.218 -4.597 -1.204 0.866 -0.170 0.495 -0.350 0.069
-4.597 2.500 0.837 -0.683 0.121 -0.322 0.246 -0.046
-1.204 0.837 5.076 -0.983 -0.178 -1.586 0.294 0.079
0.866 -0.683 -0.983 2.629 -0.375 0.294 -0.667 0.127
-0.170 0.121 -0.178 -0.375 5.419 0.078 0.127 -1.750
0.495 -0.322 -1.586 0.294 0.078 0.520 -0.093 -0.031
-0.350 0.246 0.294 -0.667 0.127 -0.093 0.183 -0.044
0.069 -0.046 0.079 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 1517.01365 2317.95802 683.59444 34.07520 -578.42315 -416.89168
Hartree 2009.49827 2876.39197 1559.57207 12.96881 -458.20290 -334.83600
E(xc) -214.08238 -214.11371 -214.61491 0.10128 -0.23781 -0.03922
Local -4082.03286 -5762.70111 -2818.41478 -44.72549 1033.40240 745.96616
n-local -88.07528 -92.00451 -99.18073 0.08178 -4.76914 -4.10942
augment 13.40281 15.23454 16.29732 0.17984 0.88096 1.10115
Kinetic 831.12025 852.63268 866.52372 -1.04474 8.27263 10.43925
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.2113963 -5.6579640 -5.2787236 1.6366843 0.9229937 1.6302405
in kB -1.6304019 -0.7554218 -0.7047876 0.2185215 0.1232333 0.2176612
external PRESSURE = -1.0302038 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.188E+00 0.363E-01 0.352E+01 -.976E-04 0.103E-03 -.165E-04
0.979E+01 -.152E+02 0.164E+03 -.101E+02 0.113E+02 -.164E+03 -.440E+00 0.275E+01 -.633E+00 -.618E-04 -.226E-04 -.215E-04
-.693E+02 -.202E+03 0.104E+02 0.697E+02 0.203E+03 -.104E+02 -.223E+00 -.140E+00 0.104E+00 -.178E-04 0.234E-04 0.599E-05
0.131E+03 0.167E+03 -.972E+02 -.136E+03 -.170E+03 0.101E+03 0.492E+01 0.248E+01 -.353E+01 -.468E-04 0.538E-04 0.140E-04
-.220E+03 0.269E+00 0.546E+02 0.225E+03 0.763E+00 -.574E+02 -.557E+01 -.132E+01 0.294E+01 0.415E-04 0.302E-04 -.526E-04
0.185E+03 -.138E+03 0.146E+01 -.189E+03 0.143E+03 -.275E+01 0.420E+01 -.477E+01 0.137E+01 0.105E-03 -.673E-04 -.972E-05
0.220E+02 -.815E+01 0.822E+02 -.239E+02 0.831E+01 -.868E+02 0.209E+01 0.979E-02 0.499E+01 -.383E-05 -.162E-05 0.308E-05
-.844E+01 -.755E+02 0.321E+02 0.846E+01 0.803E+02 -.349E+02 0.522E-02 -.492E+01 0.258E+01 -.632E-07 -.238E-06 -.780E-05
-.326E+02 -.444E+02 -.537E+02 0.346E+02 0.446E+02 0.586E+02 -.208E+01 -.577E+00 -.509E+01 -.195E-05 -.256E-05 0.589E-05
-.529E+01 0.768E+02 -.368E+02 0.693E+01 -.811E+02 0.385E+02 -.177E+01 0.462E+01 -.213E+01 0.136E-05 -.136E-04 0.128E-04
0.371E+02 -.246E+01 -.722E+02 -.385E+02 0.561E+01 0.762E+02 0.162E+01 -.310E+01 -.428E+01 -.369E-05 0.142E-04 -.212E-05
0.708E+02 0.387E+02 0.257E+02 -.749E+02 -.395E+02 -.286E+02 0.445E+01 0.828E+00 0.300E+01 0.120E-05 0.137E-04 0.476E-05
-.663E+02 0.527E+02 0.598E+01 0.687E+02 -.567E+02 -.580E+01 -.305E+01 0.433E+01 0.579E-02 0.291E-04 -.605E-05 -.456E-05
-.350E+02 -.131E+02 0.704E+02 0.343E+02 0.146E+02 -.752E+02 0.292E+00 -.157E+01 0.519E+01 0.692E-05 0.339E-05 -.327E-05
-.667E+02 -.446E+02 -.275E+02 0.695E+02 0.486E+02 0.303E+02 -.290E+01 -.399E+01 -.267E+01 0.158E-04 0.175E-05 -.425E-05
0.862E+02 0.351E+01 0.798E+00 -.909E+02 -.555E+01 -.835E+00 0.517E+01 0.170E+01 0.471E-01 0.136E-04 0.440E-05 0.113E-05
0.250E+02 -.631E+02 -.507E+02 -.247E+02 0.668E+02 0.546E+02 -.129E+00 -.383E+01 -.397E+01 0.777E-05 -.167E-04 -.148E-04
0.270E+02 -.497E+02 0.558E+02 -.260E+02 0.522E+02 -.605E+02 -.858E+00 -.261E+01 0.480E+01 0.136E-04 -.125E-04 0.124E-04
-.571E+02 0.235E+03 0.699E+02 0.829E+02 -.253E+03 -.823E+02 -.261E+02 0.182E+02 0.124E+02 -.405E-04 0.152E-03 0.734E-04
-.149E+03 0.627E+02 -.144E+03 0.146E+03 -.775E+02 0.168E+03 0.345E+01 0.150E+02 -.245E+02 0.226E-04 0.378E-04 -.184E-03
0.137E+03 -.765E+01 -.116E+03 -.140E+03 -.153E+02 0.133E+03 0.336E+01 0.228E+02 -.160E+02 -.407E-04 0.998E-04 -.169E-03
-----------------------------------------------------------------------------------------------
0.134E+02 -.458E+02 0.219E+02 0.284E-13 0.853E-13 0.199E-12 -.134E+02 0.458E+02 -.219E+02 -.557E-04 0.394E-03 -.357E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27662 9.97038 10.18761 0.432400 0.659443 -0.181921
6.55035 11.42646 8.94165 -0.792575 -1.142924 -0.242155
7.03822 12.54464 9.48116 0.232841 0.862125 0.115721
4.90305 7.78712 11.24052 -0.108325 -0.200068 0.106432
9.19393 10.06034 9.90962 -0.315777 -0.287486 0.103393
3.82055 11.56751 10.50816 0.249786 0.220280 0.082781
6.12163 11.43445 7.92041 0.218593 0.171107 0.322981
7.03940 13.51353 8.96201 0.024785 -0.183616 -0.229523
7.44680 12.64094 10.50215 -0.149227 -0.381512 -0.200424
5.27195 6.82371 11.66987 -0.127854 0.352987 -0.446179
4.59244 8.41337 12.10174 0.208920 0.049050 -0.344038
3.99723 7.61166 10.61939 0.350380 -0.031364 0.099225
9.83134 9.13632 9.91422 -0.575064 0.339224 0.183582
9.11230 10.37759 8.84612 -0.410465 -0.075984 0.348350
9.75579 10.84544 10.43734 -0.102864 0.048816 0.134637
2.77226 11.19743 10.49810 0.432149 -0.336131 0.010452
3.85563 12.33237 11.30606 0.188366 -0.070471 -0.038834
3.99786 12.07917 9.54403 0.144579 -0.116867 0.107568
5.97965 8.35866 10.46981 -0.335119 0.036691 0.020199
7.93586 9.78699 10.59015 -0.038392 0.233510 -0.125330
4.74894 10.50724 10.77086 0.472862 -0.146810 0.173083
-----------------------------------------------------------------------------------
total drift: 0.010304 0.018535 0.006347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.6178965016 eV
energy without entropy= -114.6418168784 energy(sigma->0) = -114.62586996
d Force = 0.1071855E+00[ 0.277E-01, 0.187E+00] d Energy = 0.1084635E+00-0.128E-02
d Force = 0.1324909E+02[ 0.160E+02, 0.105E+02] d Ewald = 0.1326623E+02-0.171E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2034374E-01 (-0.2977767E+01)
number of electron 54.0000010 magnetization 0.0000013
augmentation part 2.4545999 magnetization -0.0000009
free energy = -0.114638233051E+03 energy without entropy= -0.114656401202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6084072E-01 (-0.7424835E-01)
number of electron 54.0000010 magnetization 0.0000014
augmentation part 2.4602409 magnetization -0.0000009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8623
0.8623
free energy = -0.114699073770E+03 energy without entropy= -0.114717203470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.8372348E-03 (-0.1517981E-02)
number of electron 54.0000010 magnetization 0.0000016
augmentation part 2.4576957 magnetization -0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
0.9682 2.0373
free energy = -0.114698236535E+03 energy without entropy= -0.114716080276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1288460E-02 (-0.8306911E-03)
number of electron 54.0000010 magnetization 0.0000017
augmentation part 2.4548233 magnetization -0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
2.2522 1.0137 1.0137
free energy = -0.114699524995E+03 energy without entropy= -0.114717343351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2617850E-03 (-0.1951207E-03)
number of electron 54.0000010 magnetization 0.0000018
augmentation part 2.4559738 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
2.3966 0.7739 1.0987 1.0987
free energy = -0.114699786780E+03 energy without entropy= -0.114717871428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3471426E-04 (-0.1425221E-04)
number of electron 54.0000010 magnetization 0.0000019
augmentation part 2.4564870 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
2.3381 0.9732 0.9732 1.1888 1.1888
free energy = -0.114699821495E+03 energy without entropy= -0.114718016676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3720617E-04 (-0.2409196E-05)
number of electron 54.0000010 magnetization 0.0000020
augmentation part 2.4562741 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
2.6062 1.7311 1.3066 0.8438 1.0036 1.0036
free energy = -0.114699858701E+03 energy without entropy= -0.114718011825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5879020E-04 (-0.1638347E-05)
number of electron 54.0000010 magnetization 0.0000021
augmentation part 2.4562854 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
2.5522 2.0437 1.1071 1.1071 0.8640 1.0006 1.0006
free energy = -0.114699917491E+03 energy without entropy= -0.114718074967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2973305E-04 (-0.3031033E-06)
number of electron 54.0000010 magnetization 0.0000022
augmentation part 2.4563388 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.6047 2.3345 1.4882 1.4882 0.9127 0.9127 0.9857 0.9857
free energy = -0.114699947224E+03 energy without entropy= -0.114718118834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5113535E-04 (-0.4380095E-06)
number of electron 54.0000010 magnetization 0.0000023
augmentation part 2.4563878 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
3.1165 2.5077 1.7296 1.3316 0.9880 0.9880 0.9687 0.9687 0.8193
free energy = -0.114699998359E+03 energy without entropy= -0.114718175534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2803989E-04 (-0.2014637E-06)
number of electron 54.0000010 magnetization 0.0000024
augmentation part 2.4563768 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
3.2127 2.5155 1.7612 1.1367 1.1367 1.2119 1.0298 1.0298 0.8572 0.8572
free energy = -0.114700026399E+03 energy without entropy= -0.114718189578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1874736E-04 (-0.1488911E-06)
number of electron 54.0000010 magnetization 0.0000025
augmentation part 2.4563326 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
3.4623 2.5091 1.6571 1.3502 1.3502 1.1074 1.1074 0.9620 0.9620 0.8646
0.9264
free energy = -0.114700045147E+03 energy without entropy= -0.114718192583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1564943E-04 (-0.8617961E-07)
number of electron 54.0000010 magnetization 0.0000025
augmentation part 2.4563339 magnetization 0.0000007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5862
4.5531 2.5461 1.8049 1.8049 1.3099 1.3099 1.2235 1.0118 1.0118 0.9631
0.8632 0.6322
free energy = -0.114700060796E+03 energy without entropy= -0.114718208027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1036048E-04 (-0.6199139E-07)
number of electron 54.0000010 magnetization 0.0000025
augmentation part 2.4563411 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6126
5.2537 2.6382 2.1539 1.5106 1.5106 1.2077 1.2077 1.0047 1.0047 0.9999
0.9999 0.8548 0.6179
free energy = -0.114700071156E+03 energy without entropy= -0.114718217759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6542751E-05 (-0.3243996E-07)
number of electron 54.0000010 magnetization 0.0000025
augmentation part 2.4563411 magnetization 0.0000005
free energy = -0.114700077699E+03 energy without entropy= -0.114718220135E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4396 2 -58.6183 3 -58.7862 4 -59.3271 5 -59.4436
6 -59.5854 7 -42.0298 8 -42.1046 9 -42.0810 10 -41.4964
11 -41.5044 12 -41.5108 13 -41.5581 14 -41.6416 15 -41.6872
16 -41.8046 17 -41.8091 18 -41.8189 19 -80.1522 20 -79.9366
21 -80.2255
E-fermi : -5.7904 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 -25.0438 1.00000
2 -24.3719 1.00000
3 -24.0854 1.00000
4 -18.6744 1.00000
5 -17.0156 1.00000
6 -16.6420 1.00000
7 -16.2627 1.00000
8 -14.1340 1.00000
9 -12.9117 1.00000
10 -11.7939 1.00000
11 -11.5758 1.00000
12 -10.9034 1.00000
13 -10.7497 1.00000
14 -10.5436 1.00000
15 -10.3547 1.00000
16 -10.2794 1.00000
17 -10.0500 1.00000
18 -9.8993 1.00000
19 -9.7394 1.00000
20 -8.3931 1.00000
21 -7.2068 1.00000
22 -7.1433 1.00000
23 -6.8458 1.00000
24 -6.6565 1.00000
25 -6.4845 1.00001
26 -6.1619 1.01231
27 -5.9486 0.98769
28 -1.5067 -0.00000
29 -0.9156 -0.00000
30 -0.5179 -0.00000
31 -0.4452 0.00000
32 -0.2135 0.00000
33 -0.0961 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 0.4561 0.00000
42 0.4600 0.00000
43 0.4803 0.00000
44 0.5138 0.00000
45 0.5510 0.00000
46 0.5582 0.00000
47 0.5920 0.00000
48 0.6422 0.00000
49 0.6668 0.00000
50 0.6792 0.00000
51 0.7082 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 -25.0438 1.00000
2 -24.3719 1.00000
3 -24.0854 1.00000
4 -18.6744 1.00000
5 -17.0156 1.00000
6 -16.6420 1.00000
7 -16.2627 1.00000
8 -14.1340 1.00000
9 -12.9117 1.00000
10 -11.7939 1.00000
11 -11.5758 1.00000
12 -10.9034 1.00000
13 -10.7497 1.00000
14 -10.5436 1.00000
15 -10.3547 1.00000
16 -10.2794 1.00000
17 -10.0500 1.00000
18 -9.8993 1.00000
19 -9.7394 1.00000
20 -8.3931 1.00000
21 -7.2068 1.00000
22 -7.1433 1.00000
23 -6.8458 1.00000
24 -6.6565 1.00000
25 -6.4845 1.00001
26 -6.1619 1.01231
27 -5.9486 0.98768
28 -1.5067 -0.00000
29 -0.9156 -0.00000
30 -0.5179 -0.00000
31 -0.4452 0.00000
32 -0.2135 0.00000
33 -0.0961 0.00000
34 0.0823 0.00000
35 0.0965 0.00000
36 0.2259 0.00000
37 0.2922 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 0.4802 0.00000
44 0.5138 0.00000
45 0.5509 0.00000
46 0.5581 0.00000
47 0.5920 0.00000
48 0.6421 0.00000
49 0.6668 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
19.678 27.463 -0.004 0.014 -0.001 -0.007 0.026 -0.002
27.463 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
19.678 27.463 -0.004 0.014 -0.001 -0.007 0.026 -0.002
27.463 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
9.198 -4.580 -1.067 0.789 -0.152 0.443 -0.322 0.062
-4.580 2.485 0.749 -0.641 0.109 -0.290 0.232 -0.041
-1.067 0.749 4.952 -0.899 -0.203 -1.541 0.263 0.086
0.789 -0.641 -0.899 2.686 -0.352 0.263 -0.687 0.119
-0.152 0.109 -0.203 -0.352 5.477 0.086 0.119 -1.771
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
0.062 -0.041 0.086 0.119 -1.771 -0.034 -0.041 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 1505.22659 2303.28667 706.55351 29.03152 -567.07092 -411.59970
Hartree 1999.55962 2869.26516 1573.32580 11.23215 -447.62501 -330.41753
E(xc) -214.11182 -214.11917 -214.58284 0.10025 -0.24473 -0.04315
Local -4060.23426 -5742.28037 -2853.86571 -38.71253 1010.58098 735.97668
n-local -87.83632 -92.58047 -99.25935 -0.09068 -4.55820 -4.07829
augment 13.38739 15.31100 16.30036 0.18447 0.85674 1.09902
Kinetic 830.64049 853.46678 865.82951 -0.68317 8.41391 10.53719
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.4241436 -6.7062385 -4.7545790 1.0620106 0.3527785 1.4742282
in kB -1.6588068 -0.8953819 -0.6348066 0.1417941 0.0471011 0.1968312
external PRESSURE = -1.0629984 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.106E+00 -.315E+00 0.395E+01 -.228E-04 0.837E-04 -.356E-04
0.990E+01 -.159E+02 0.166E+03 -.983E+01 0.128E+02 -.165E+03 -.121E+00 0.341E+01 -.293E+00 -.789E-04 -.884E-05 -.753E-04
-.678E+02 -.198E+03 0.132E+02 0.679E+02 0.198E+03 -.136E+02 -.492E+00 -.801E+00 -.120E+00 -.215E-04 0.164E-03 -.248E-04
0.129E+03 0.167E+03 -.963E+02 -.134E+03 -.170E+03 0.999E+02 0.481E+01 0.245E+01 -.361E+01 0.328E-04 0.119E-03 -.133E-04
-.219E+03 0.141E+01 0.545E+02 0.224E+03 -.462E+00 -.573E+02 -.561E+01 -.119E+01 0.309E+01 -.531E-04 0.516E-04 0.439E-04
0.184E+03 -.136E+03 0.190E+01 -.188E+03 0.141E+03 -.325E+01 0.415E+01 -.488E+01 0.146E+01 -.472E-04 0.968E-04 -.147E-05
0.218E+02 -.906E+01 0.824E+02 -.238E+02 0.927E+01 -.874E+02 0.208E+01 -.148E+00 0.513E+01 -.142E-04 0.206E-04 -.347E-06
-.879E+01 -.758E+02 0.332E+02 0.885E+01 0.812E+02 -.364E+02 -.133E-01 -.509E+01 0.280E+01 -.157E-04 0.477E-04 -.165E-04
-.324E+02 -.438E+02 -.542E+02 0.345E+02 0.440E+02 0.595E+02 -.209E+01 -.407E+00 -.529E+01 -.926E-05 0.275E-04 -.860E-05
-.568E+01 0.771E+02 -.365E+02 0.743E+01 -.815E+02 0.382E+02 -.180E+01 0.467E+01 -.212E+01 0.175E-07 0.538E-05 0.225E-04
0.366E+02 -.219E+01 -.724E+02 -.381E+02 0.546E+01 0.765E+02 0.159E+01 -.314E+01 -.435E+01 -.153E-04 0.278E-04 0.169E-04
0.708E+02 0.390E+02 0.253E+02 -.750E+02 -.399E+02 -.281E+02 0.447E+01 0.896E+00 0.295E+01 -.142E-04 0.304E-04 0.761E-05
-.657E+02 0.539E+02 0.606E+01 0.683E+02 -.583E+02 -.586E+01 -.303E+01 0.448E+01 0.102E-01 0.237E-04 0.779E-05 0.135E-04
-.346E+02 -.121E+02 0.710E+02 0.338E+02 0.136E+02 -.760E+02 0.366E+00 -.149E+01 0.529E+01 -.485E-05 0.288E-04 -.453E-05
-.678E+02 -.437E+02 -.266E+02 0.707E+02 0.477E+02 0.293E+02 -.304E+01 -.392E+01 -.260E+01 0.129E-04 0.188E-04 0.487E-05
0.862E+02 0.466E+01 0.866E+00 -.910E+02 -.684E+01 -.892E+00 0.516E+01 0.182E+01 0.532E-01 -.726E-04 0.280E-04 0.411E-05
0.262E+02 -.634E+02 -.500E+02 -.260E+02 0.673E+02 0.541E+02 0.220E-02 -.392E+01 -.398E+01 -.328E-04 0.634E-04 0.260E-04
0.276E+02 -.487E+02 0.565E+02 -.266E+02 0.512E+02 -.614E+02 -.793E+00 -.255E+01 0.492E+01 -.165E-04 0.593E-04 -.433E-04
-.551E+02 0.233E+03 0.784E+02 0.801E+02 -.251E+03 -.923E+02 -.253E+02 0.179E+02 0.140E+02 -.254E-04 0.121E-03 -.141E-03
-.149E+03 0.577E+02 -.150E+03 0.146E+03 -.718E+02 0.175E+03 0.278E+01 0.144E+02 -.251E+02 -.399E-04 0.121E-03 0.682E-04
0.136E+03 -.106E+02 -.124E+03 -.139E+03 -.116E+02 0.141E+03 0.361E+01 0.223E+02 -.166E+02 0.769E-05 -.253E-04 0.173E-04
-----------------------------------------------------------------------------------------------
0.132E+02 -.444E+02 0.204E+02 0.284E-13 -.178E-13 -.114E-12 -.132E+02 0.444E+02 -.204E+02 -.407E-03 0.109E-02 -.140E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28437 9.99285 10.20600 0.283411 0.232215 -0.395467
6.53504 11.40956 8.92193 -0.059164 0.217397 0.599983
7.03733 12.55016 9.47663 -0.445094 -0.920082 -0.557827
4.90982 7.78579 11.22840 -0.050833 -0.177533 -0.054957
9.19413 10.06072 9.92112 -0.422813 -0.247204 0.208989
3.82291 11.57988 10.51809 0.259666 -0.074130 0.115682
6.12040 11.44442 7.90414 0.098476 0.060099 0.133839
7.04309 13.49772 8.95125 0.050147 0.268298 -0.379397
7.43057 12.61565 10.49458 -0.010618 -0.236156 0.054096
5.28120 6.82459 11.65135 -0.049896 0.281763 -0.396322
4.60916 8.40990 12.08861 0.143692 0.119911 -0.243091
3.99953 7.59873 10.61812 0.325999 0.014542 0.076490
9.80941 9.13081 9.92576 -0.467886 0.159767 0.208648
9.10018 10.35920 8.85856 -0.396889 0.040073 0.240275
9.78348 10.83489 10.43583 -0.160522 0.081623 0.110736
2.78422 11.18978 10.50767 0.366438 -0.355791 0.026878
3.83393 12.35064 11.30476 0.250945 0.009519 0.047636
3.98764 12.07343 9.54666 0.226677 -0.068048 0.037034
5.97467 8.36375 10.44100 -0.299325 0.255733 0.052328
7.93595 9.81674 10.61920 -0.032567 0.260284 -0.075427
4.76478 10.52615 10.80133 0.390155 0.077719 0.189873
-----------------------------------------------------------------------------------
total drift: 0.020694 0.009393 0.002073
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.7000776992 eV
energy without entropy= -114.7182201346 energy(sigma->0) = -114.70612518
d Force = 0.8214881E-01[ 0.377E-01, 0.127E+00] d Energy = 0.8218120E-01-0.324E-04
d Force = 0.3498404E+01[ 0.412E+01, 0.287E+01] d Ewald = 0.3499326E+01-0.921E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.082181 1 .order -0.082149 -0.126596 -0.037701
(g-gl).g = 0.288E+00 g.g = 0.319E+00 gl.gl = 0.303E+00
g(Force) = 0.319E+00 g(Stress)= 0.000E+00 ortho = 0.372E-01
gamma = 0.95017
trial = 0.35780
opt step = 0.50955 (harmonic = 0.50955) maximal distance =0.04338058
next E = -114.708040 (d E = -0.09014)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2712463E-02 (-0.5359667E+00)
number of electron 54.0000028 magnetization 0.0000025
augmentation part 2.4551359 magnetization 0.0000007
free energy = -0.114697358693E+03 energy without entropy= -0.114712571210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1033326E-01 (-0.1263877E-01)
number of electron 54.0000028 magnetization 0.0000025
augmentation part 2.4561406 magnetization 0.0000008
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
0.9053
free energy = -0.114707691950E+03 energy without entropy= -0.114722523766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.1474040E-03 (-0.2528987E-03)
number of electron 54.0000028 magnetization 0.0000024
augmentation part 2.4556300 magnetization 0.0000009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
0.9759 2.1471
free energy = -0.114707544546E+03 energy without entropy= -0.114722265626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2747548E-03 (-0.1303056E-03)
number of electron 54.0000028 magnetization 0.0000023
augmentation part 2.4550270 magnetization 0.0000011
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
2.2730 1.0198 1.0198
free energy = -0.114707819301E+03 energy without entropy= -0.114722521677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3362545E-04 (-0.3184469E-04)
number of electron 54.0000028 magnetization 0.0000022
augmentation part 2.4553034 magnetization 0.0000012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
2.4164 1.1415 1.1415 0.7533
free energy = -0.114707852926E+03 energy without entropy= -0.114722526548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5658816E-05 (-0.2287352E-05)
number of electron 54.0000028 magnetization 0.0000022
augmentation part 2.4553034 magnetization 0.0000012
free energy = -0.114707858585E+03 energy without entropy= -0.114722530216E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4389 2 -58.6442 3 -58.8043 4 -59.3027 5 -59.4464
6 -59.5945 7 -42.0761 8 -42.1881 9 -42.1359 10 -41.4900
11 -41.5114 12 -41.4910 13 -41.5792 14 -41.6690 15 -41.6922
16 -41.8198 17 -41.8354 18 -41.8501 19 -80.1007 20 -79.9474
21 -80.2352
E-fermi : -5.7709 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 -24.3566 1.00000
3 -24.0728 1.00000
4 -18.6435 1.00000
5 -17.0195 1.00000
6 -16.6550 1.00000
7 -16.2642 1.00000
8 -14.1708 1.00000
9 -12.9141 1.00000
10 -11.7884 1.00000
11 -11.5836 1.00000
12 -10.9126 1.00000
13 -10.7434 1.00000
14 -10.5366 1.00000
15 -10.3602 1.00000
16 -10.2740 1.00000
17 -10.0433 1.00000
18 -9.8877 1.00000
19 -9.7183 1.00000
20 -8.4491 1.00000
21 -7.2139 1.00000
22 -7.1369 1.00000
23 -6.8310 1.00000
24 -6.6606 1.00000
25 -6.4632 1.00001
26 -6.1990 1.00494
27 -5.9349 0.99505
28 -1.5741 -0.00000
29 -0.9283 -0.00000
30 -0.4891 -0.00000
31 -0.4121 0.00000
32 -0.2145 0.00000
33 -0.0988 0.00000
34 0.0808 0.00000
35 0.0959 0.00000
36 0.2268 0.00000
37 0.2871 0.00000
38 0.3076 0.00000
39 0.3949 0.00000
40 0.4417 0.00000
41 0.4553 0.00000
42 0.4622 0.00000
43 0.4761 0.00000
44 0.5074 0.00000
45 0.5445 0.00000
46 0.5555 0.00000
47 0.5969 0.00000
48 0.6336 0.00000
49 0.6572 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 -24.3566 1.00000
3 -24.0728 1.00000
4 -18.6435 1.00000
5 -17.0195 1.00000
6 -16.6550 1.00000
7 -16.2642 1.00000
8 -14.1708 1.00000
9 -12.9141 1.00000
10 -11.7884 1.00000
11 -11.5836 1.00000
12 -10.9126 1.00000
13 -10.7434 1.00000
14 -10.5366 1.00000
15 -10.3602 1.00000
16 -10.2740 1.00000
17 -10.0433 1.00000
18 -9.8877 1.00000
19 -9.7183 1.00000
20 -8.4491 1.00000
21 -7.2139 1.00000
22 -7.1369 1.00000
23 -6.8310 1.00000
24 -6.6605 1.00000
25 -6.4632 1.00001
26 -6.1990 1.00494
27 -5.9349 0.99505
28 -1.5741 -0.00000
29 -0.9283 -0.00000
30 -0.4891 -0.00000
31 -0.4121 0.00000
32 -0.2145 0.00000
33 -0.0988 0.00000
34 0.0808 0.00000
35 0.0959 0.00000
36 0.2268 0.00000
37 0.2870 0.00000
38 0.3076 0.00000
39 0.3949 0.00000
40 0.4417 0.00000
41 0.4553 0.00000
42 0.4621 0.00000
43 0.4761 0.00000
44 0.5074 0.00000
45 0.5445 0.00000
46 0.5555 0.00000
47 0.5969 0.00000
48 0.6336 0.00000
49 0.6572 0.00000
50 0.6857 0.00000
51 0.7067 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
19.678 27.463 -0.003 0.014 -0.001 -0.006 0.027 -0.002
27.463 38.332 -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 38.332 -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
9.185 -4.571 -1.002 0.759 -0.140 0.418 -0.310 0.058
-4.571 2.477 0.707 -0.624 0.101 -0.274 0.227 -0.039
-1.002 0.707 4.892 -0.863 -0.216 -1.519 0.250 0.090
0.759 -0.624 -0.863 2.711 -0.342 0.250 -0.696 0.116
-0.140 0.101 -0.216 -0.342 5.502 0.090 0.116 -1.780
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 -1.780 -0.035 -0.040 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 1499.87902 2296.79090 716.53582 26.87700 -562.05003 -409.21787
Hartree 1995.09043 2866.14028 1579.16783 10.58601 -442.90169 -328.44471
E(xc) -214.11763 -214.11434 -214.56314 0.10032 -0.24696 -0.04402
Local -4050.46052 -5733.26863 -2869.02577 -36.30079 1000.32831 731.46377
n-local -87.74096 -92.83883 -99.24546 -0.18874 -4.48738 -4.07776
augment 13.38670 15.35009 16.28771 0.19317 0.85992 1.10376
Kinetic 830.51777 853.87205 865.33157 -0.44297 8.62847 10.60950
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.5010507 -7.1243210 -4.5672856 0.8240014 0.1306474 1.3926553
in kB -1.6690750 -0.9512021 -0.6098001 0.1100164 0.0174434 0.1859401
external PRESSURE = -1.0766924 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.930E+01 0.187E+02 -.435E+02 0.850E-01 -.442E+00 0.409E+01 0.608E-03 0.548E-02 0.473E-03
0.998E+01 -.161E+02 0.166E+03 -.976E+01 0.132E+02 -.165E+03 0.159E-01 0.366E+01 -.138E+00 -.174E-02 0.433E-02 -.447E-02
-.672E+02 -.197E+03 0.143E+02 0.671E+02 0.196E+03 -.149E+02 -.606E+00 -.108E+01 -.211E+00 0.188E-02 0.979E-02 -.111E-02
0.129E+03 0.167E+03 -.960E+02 -.133E+03 -.169E+03 0.995E+02 0.475E+01 0.243E+01 -.365E+01 0.293E-02 0.121E-02 -.564E-03
-.218E+03 0.187E+01 0.544E+02 0.224E+03 -.953E+00 -.573E+02 -.562E+01 -.114E+01 0.315E+01 0.746E-02 0.138E-03 -.126E-02
0.183E+03 -.136E+03 0.206E+01 -.187E+03 0.140E+03 -.342E+01 0.414E+01 -.491E+01 0.149E+01 -.310E-02 0.874E-02 0.979E-03
0.217E+02 -.947E+01 0.825E+02 -.237E+02 0.970E+01 -.877E+02 0.207E+01 -.220E+00 0.519E+01 0.115E-03 0.179E-02 -.336E-03
-.894E+01 -.759E+02 0.337E+02 0.902E+01 0.816E+02 -.370E+02 -.225E-01 -.517E+01 0.289E+01 -.110E-04 0.178E-03 -.187E-03
-.323E+02 -.436E+02 -.543E+02 0.344E+02 0.437E+02 0.599E+02 -.208E+01 -.331E+00 -.537E+01 -.950E-04 0.105E-02 -.897E-03
-.585E+01 0.772E+02 -.363E+02 0.764E+01 -.816E+02 0.381E+02 -.181E+01 0.469E+01 -.211E+01 0.380E-03 0.237E-03 0.169E-03
0.364E+02 -.208E+01 -.725E+02 -.379E+02 0.539E+01 0.766E+02 0.158E+01 -.316E+01 -.438E+01 0.267E-03 0.673E-03 0.156E-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 0.161E-04 0.352E-03 0.283E-03
-.655E+02 0.545E+02 0.609E+01 0.681E+02 -.589E+02 -.588E+01 -.301E+01 0.454E+01 0.121E-01 0.721E-03 0.961E-03 0.131E-04
-.343E+02 -.116E+02 0.712E+02 0.335E+02 0.132E+02 -.763E+02 0.398E+00 -.146E+01 0.533E+01 0.864E-03 0.521E-03 0.317E-05
-.683E+02 -.433E+02 -.262E+02 0.712E+02 0.473E+02 0.289E+02 -.310E+01 -.389E+01 -.257E+01 0.725E-03 0.208E-03 -.614E-04
0.862E+02 0.515E+01 0.891E+00 -.910E+02 -.738E+01 -.914E+00 0.516E+01 0.187E+01 0.553E-01 -.240E-03 0.187E-02 -.305E-05
0.267E+02 -.635E+02 -.497E+02 -.265E+02 0.675E+02 0.538E+02 0.602E-01 -.396E+01 -.399E+01 -.368E-03 0.861E-03 -.576E-03
0.279E+02 -.483E+02 0.568E+02 -.269E+02 0.508E+02 -.617E+02 -.764E+00 -.252E+01 0.496E+01 -.329E-03 0.166E-02 0.119E-04
-.542E+02 0.233E+03 0.820E+02 0.789E+02 -.250E+03 -.964E+02 -.250E+02 0.177E+02 0.146E+02 -.863E-03 0.839E-02 -.149E-01
-.149E+03 0.556E+02 -.152E+03 0.147E+03 -.695E+02 0.177E+03 0.253E+01 0.142E+02 -.253E+02 0.745E-04 0.227E-01 0.166E-01
0.135E+03 -.119E+02 -.127E+03 -.138E+03 -.100E+02 0.144E+03 0.374E+01 0.221E+02 -.168E+02 0.159E-01 0.197E-01 0.200E-01
-----------------------------------------------------------------------------------------------
0.131E+02 -.439E+02 0.198E+02 -.284E-13 -.107E-12 -.284E-13 -.131E+02 0.438E+02 -.198E+02 0.252E-01 0.908E-01 0.143E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28766 10.00238 10.21379 0.189334 -0.001625 -0.469276
6.52855 11.40240 8.91357 0.235111 0.747558 0.936681
7.03695 12.55250 9.47472 -0.708039 -1.623670 -0.804810
4.91269 7.78523 11.22326 -0.031502 -0.165539 -0.138877
9.19421 10.06088 9.92599 -0.455185 -0.218864 0.270222
3.82391 11.58513 10.52230 0.260070 -0.195893 0.137303
6.11988 11.44864 7.89724 0.048765 0.009208 0.054797
7.04466 13.49101 8.94669 0.059747 0.471335 -0.452088
7.42369 12.60492 10.49136 0.048545 -0.176236 0.161660
5.28512 6.82496 11.64349 -0.016230 0.252123 -0.372810
4.61625 8.40843 12.08304 0.116442 0.150661 -0.197575
4.00050 7.59324 10.61758 0.315138 0.034998 0.071111
9.80010 9.12847 9.93065 -0.425793 0.082572 0.219079
9.09503 10.35140 8.86384 -0.392462 0.085871 0.196150
9.79522 10.83041 10.43520 -0.190722 0.090618 0.095614
2.78929 11.18653 10.51172 0.343255 -0.363024 0.032966
3.82473 12.35838 11.30421 0.278046 0.043328 0.079683
3.98330 12.07100 9.54778 0.262341 -0.047580 0.008761
5.97255 8.36591 10.42878 -0.271298 0.358644 0.078330
7.93599 9.82936 10.63152 -0.020345 0.286827 -0.087911
4.77150 10.53416 10.81424 0.354781 0.178686 0.180988
-----------------------------------------------------------------------------------
total drift: 0.021539 -0.006343 -0.011165
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.7078585852 eV
energy without entropy= -114.7225302159 energy(sigma->0) = -114.71274913
d Force = 0.7891862E-02[-0.206E-03, 0.160E-01] d Energy = 0.7780886E-02 0.111E-03
d Force = 0.1861063E+01[ 0.197E+01, 0.175E+01] d Ewald = 0.1861161E+01-0.980E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3044061E-01 (-0.1776381E+01)
number of electron 54.0000003 magnetization 0.0000021
augmentation part 2.4559619 magnetization 0.0000013
free energy = -0.114738293540E+03 energy without entropy= -0.114750680599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3422763E-01 (-0.4189808E-01)
number of electron 54.0000004 magnetization 0.0000020
augmentation part 2.4606373 magnetization 0.0000013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
0.8764
free energy = -0.114772521170E+03 energy without entropy= -0.114784850048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1482608E-03 (-0.9537546E-03)
number of electron 54.0000004 magnetization 0.0000018
augmentation part 2.4584468 magnetization 0.0000012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
0.9626 2.1022
free energy = -0.114772372909E+03 energy without entropy= -0.114784722609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1079939E-02 (-0.5535825E-03)
number of electron 54.0000004 magnetization 0.0000017
augmentation part 2.4564047 magnetization 0.0000014
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
2.2094 0.9436 0.9436
free energy = -0.114773452848E+03 energy without entropy= -0.114785843660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6989127E-04 (-0.1268973E-03)
number of electron 54.0000004 magnetization 0.0000016
augmentation part 2.4571702 magnetization 0.0000013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
2.4141 1.0943 1.0943 0.7849
free energy = -0.114773522739E+03 energy without entropy= -0.114785888611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4587159E-04 (-0.2181535E-04)
number of electron 54.0000004 magnetization 0.0000015
augmentation part 2.4575818 magnetization 0.0000013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
2.3773 0.9442 0.9442 1.0619 1.0619
free energy = -0.114773568611E+03 energy without entropy= -0.114785921857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2047846E-04 (-0.2519402E-05)
number of electron 54.0000004 magnetization 0.0000013
augmentation part 2.4574428 magnetization 0.0000012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
2.5748 1.7001 1.2116 0.8247 1.0094 1.0094
free energy = -0.114773589089E+03 energy without entropy= -0.114785946094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5350145E-04 (-0.1868652E-05)
number of electron 54.0000004 magnetization 0.0000012
augmentation part 2.4574859 magnetization 0.0000012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
2.5805 1.8980 1.0590 1.0590 0.8567 0.9110 0.9110
free energy = -0.114773642591E+03 energy without entropy= -0.114785995466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2232302E-04 (-0.3631663E-06)
number of electron 54.0000004 magnetization 0.0000011
augmentation part 2.4575017 magnetization 0.0000011
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
2.5856 2.0027 1.0497 1.0497 1.1465 1.1465 0.8469 0.8469
free energy = -0.114773664914E+03 energy without entropy= -0.114786011651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3056987E-04 (-0.4330372E-06)
number of electron 54.0000004 magnetization 0.0000009
augmentation part 2.4575250 magnetization 0.0000009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
2.6527 2.1788 1.4002 1.4002 1.0396 1.0396 0.9120 0.9120 0.8554
free energy = -0.114773695484E+03 energy without entropy= -0.114786037150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3419865E-04 (-0.1988028E-06)
number of electron 54.0000004 magnetization 0.0000007
augmentation part 2.4575296 magnetization 0.0000007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
3.6115 2.5533 1.5328 1.5328 1.0631 1.0631 1.0233 1.0233 0.8426 0.8426
free energy = -0.114773729682E+03 energy without entropy= -0.114786070375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3388347E-04 (-0.2734105E-06)
number of electron 54.0000004 magnetization 0.0000006
augmentation part 2.4575281 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
4.0588 2.5509 1.7143 1.0798 1.0798 1.1067 1.1067 1.2091 0.9169 0.9169
0.8222
free energy = -0.114773763566E+03 energy without entropy= -0.114786102209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1539788E-04 (-0.1108656E-06)
number of electron 54.0000004 magnetization 0.0000005
augmentation part 2.4575137 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
4.7258 2.5358 1.7511 1.7511 1.0611 1.0611 1.4269 1.0096 1.0096 0.9620
0.8880 0.6521
free energy = -0.114773778964E+03 energy without entropy= -0.114786115902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1121697E-04 (-0.6460194E-07)
number of electron 54.0000004 magnetization 0.0000004
augmentation part 2.4575103 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6129
5.3383 2.5828 2.0710 2.0710 1.0675 1.0675 1.0843 1.0843 1.2405 1.0647
0.8684 0.7565 0.6714
free energy = -0.114773790181E+03 energy without entropy= -0.114786126660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6503176E-05 (-0.3976075E-07)
number of electron 54.0000004 magnetization 0.0000004
augmentation part 2.4575103 magnetization 0.0000003
free energy = -0.114773796684E+03 energy without entropy= -0.114786133405E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4373 2 -58.6423 3 -58.8172 4 -59.2593 5 -59.4635
6 -59.5997 7 -42.0690 8 -42.1743 9 -42.1051 10 -41.5183
11 -41.5052 12 -41.4926 13 -41.6492 14 -41.7045 15 -41.6787
16 -41.8285 17 -41.8611 18 -41.8731 19 -80.0244 20 -79.9922
21 -80.2280
E-fermi : -5.7419 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 -24.9599 1.00000
2 -24.3550 1.00000
3 -24.0744 1.00000
4 -18.7036 1.00000
5 -17.0297 1.00000
6 -16.6699 1.00000
7 -16.2779 1.00000
8 -14.1373 1.00000
9 -12.9191 1.00000
10 -11.7905 1.00000
11 -11.5949 1.00000
12 -10.9357 1.00000
13 -10.7356 1.00000
14 -10.5325 1.00000
15 -10.3825 1.00000
16 -10.2739 1.00000
17 -10.0728 1.00000
18 -9.8816 1.00000
19 -9.6931 1.00000
20 -8.4569 1.00000
21 -7.2321 1.00000
22 -7.1321 1.00000
23 -6.8024 1.00000
24 -6.6676 1.00000
25 -6.4925 1.00000
26 -6.2496 1.00097
27 -5.9094 0.99903
28 -1.5611 -0.00000
29 -0.9223 -0.00000
30 -0.4771 -0.00000
31 -0.3505 0.00000
32 -0.2129 0.00000
33 -0.0886 0.00000
34 0.0836 0.00000
35 0.0989 0.00000
36 0.2319 0.00000
37 0.2892 0.00000
38 0.3157 0.00000
39 0.4010 0.00000
40 0.4506 0.00000
41 0.4553 0.00000
42 0.4646 0.00000
43 0.4810 0.00000
44 0.5148 0.00000
45 0.5555 0.00000
46 0.5617 0.00000
47 0.5954 0.00000
48 0.6470 0.00000
49 0.6665 0.00000
50 0.6854 0.00000
51 0.7062 0.00000
52 0.7530 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9599 1.00000
2 -24.3550 1.00000
3 -24.0744 1.00000
4 -18.7036 1.00000
5 -17.0297 1.00000
6 -16.6699 1.00000
7 -16.2779 1.00000
8 -14.1373 1.00000
9 -12.9191 1.00000
10 -11.7905 1.00000
11 -11.5949 1.00000
12 -10.9357 1.00000
13 -10.7356 1.00000
14 -10.5325 1.00000
15 -10.3825 1.00000
16 -10.2739 1.00000
17 -10.0728 1.00000
18 -9.8816 1.00000
19 -9.6931 1.00000
20 -8.4569 1.00000
21 -7.2321 1.00000
22 -7.1321 1.00000
23 -6.8024 1.00000
24 -6.6676 1.00000
25 -6.4925 1.00000
26 -6.2496 1.00097
27 -5.9094 0.99903
28 -1.5611 -0.00000
29 -0.9223 -0.00000
30 -0.4771 -0.00000
31 -0.3504 0.00000
32 -0.2129 0.00000
33 -0.0885 0.00000
34 0.0836 0.00000
35 0.0990 0.00000
36 0.2320 0.00000
37 0.2894 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 0.4811 0.00000
44 0.5148 0.00000
45 0.5556 0.00000
46 0.5618 0.00000
47 0.5955 0.00000
48 0.6471 0.00000
49 0.6666 0.00000
50 0.6855 0.00000
51 0.7063 0.00000
52 0.7531 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
9.194 -4.573 -0.897 0.728 -0.102 0.377 -0.299 0.043
-4.573 2.476 0.642 -0.609 0.076 -0.250 0.222 -0.029
-0.897 0.642 4.815 -0.819 -0.221 -1.490 0.234 0.091
0.728 -0.609 -0.819 2.763 -0.321 0.233 -0.715 0.108
-0.102 0.076 -0.221 -0.321 5.543 0.091 0.108 -1.794
0.377 -0.250 -1.490 0.233 0.091 0.484 -0.070 -0.035
-0.299 0.222 0.234 -0.715 0.108 -0.070 0.197 -0.037
0.043 -0.029 0.091 0.108 -1.794 -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 1494.29124 2291.30562 732.88015 25.61353 -553.10227 -405.64733
Hartree 1990.46118 2863.55276 1591.48051 9.50989 -435.98452 -325.56210
E(xc) -214.20788 -214.17839 -214.61459 0.10806 -0.24566 -0.04397
Local -4040.27831 -5725.39716 -2897.38756 -34.04787 984.38744 724.90358
n-local -87.71301 -93.24313 -99.21728 -0.31754 -4.47258 -4.02403
augment 13.38307 15.38802 16.27063 0.20434 0.85933 1.10183
Kinetic 830.93168 854.72005 865.14078 -0.27732 8.95951 10.56487
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.1878763 -6.9080896 -4.5032106 0.7931059 0.4012505 1.2928470
in kB -1.6272616 -0.9223320 -0.6012452 0.1058914 0.0535729 0.1726142
external PRESSURE = -1.0502796 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.921E+01 -.167E+02 0.366E+02 0.917E+01 0.171E+02 -.414E+02 -.148E-01 -.789E+00 0.434E+01 0.410E-05 -.320E-04 0.509E-04
0.119E+02 -.140E+02 0.169E+03 -.118E+02 0.109E+02 -.168E+03 0.105E+00 0.375E+01 -.186E+00 -.456E-04 -.294E-06 -.348E-04
-.679E+02 -.199E+03 0.159E+02 0.679E+02 0.199E+03 -.165E+02 -.556E+00 -.961E+00 -.723E-01 0.133E-04 0.126E-03 0.700E-05
0.127E+03 0.167E+03 -.953E+02 -.132E+03 -.170E+03 0.988E+02 0.468E+01 0.252E+01 -.370E+01 0.550E-04 0.106E-03 0.132E-04
-.219E+03 0.294E+01 0.545E+02 0.224E+03 -.200E+01 -.574E+02 -.565E+01 -.957E+00 0.325E+01 -.468E-04 -.422E-04 0.105E-03
0.183E+03 -.135E+03 0.228E+01 -.187E+03 0.139E+03 -.366E+01 0.414E+01 -.491E+01 0.152E+01 0.197E-04 0.277E-05 0.957E-05
0.214E+02 -.985E+01 0.826E+02 -.234E+02 0.101E+02 -.877E+02 0.200E+01 -.302E+00 0.516E+01 -.120E-04 0.123E-04 -.343E-04
-.949E+01 -.758E+02 0.338E+02 0.963E+01 0.812E+02 -.370E+02 -.815E-01 -.511E+01 0.286E+01 0.125E-05 0.436E-04 -.232E-04
-.321E+02 -.438E+02 -.541E+02 0.342E+02 0.440E+02 0.594E+02 -.203E+01 -.270E+00 -.533E+01 0.362E-05 0.167E-04 0.420E-05
-.625E+01 0.776E+02 -.361E+02 0.819E+01 -.822E+02 0.380E+02 -.185E+01 0.478E+01 -.213E+01 0.149E-04 0.381E-04 0.795E-07
0.361E+02 -.194E+01 -.725E+02 -.376E+02 0.531E+01 0.768E+02 0.154E+01 -.320E+01 -.441E+01 0.202E-04 0.874E-05 -.248E-04
0.710E+02 0.395E+02 0.248E+02 -.754E+02 -.404E+02 -.277E+02 0.454E+01 0.977E+00 0.292E+01 0.373E-04 0.390E-04 0.190E-04
-.652E+02 0.554E+02 0.614E+01 0.679E+02 -.602E+02 -.592E+01 -.302E+01 0.467E+01 0.193E-01 0.545E-04 -.356E-04 0.796E-05
-.341E+02 -.109E+02 0.716E+02 0.333E+02 0.124E+02 -.768E+02 0.446E+00 -.141E+01 0.537E+01 0.272E-04 0.747E-05 -.318E-04
-.691E+02 -.426E+02 -.253E+02 0.720E+02 0.465E+02 0.279E+02 -.318E+01 -.380E+01 -.248E+01 0.507E-04 0.188E-04 0.179E-04
0.861E+02 0.608E+01 0.977E+00 -.910E+02 -.841E+01 -.992E+00 0.514E+01 0.196E+01 0.651E-01 0.604E-05 0.199E-04 0.821E-06
0.276E+02 -.638E+02 -.491E+02 -.274E+02 0.679E+02 0.532E+02 0.157E+00 -.401E+01 -.396E+01 -.626E-05 0.950E-05 -.112E-04
0.285E+02 -.476E+02 0.572E+02 -.274E+02 0.500E+02 -.622E+02 -.707E+00 -.247E+01 0.501E+01 -.837E-05 0.172E-04 0.135E-05
-.523E+02 0.231E+03 0.876E+02 0.765E+02 -.248E+03 -.103E+03 -.243E+02 0.173E+02 0.155E+02 0.505E-04 -.964E-04 0.226E-03
-.149E+03 0.524E+02 -.157E+03 0.146E+03 -.655E+02 0.183E+03 0.233E+01 0.134E+02 -.259E+02 0.452E-04 -.219E-03 0.399E-04
0.133E+03 -.141E+02 -.133E+03 -.137E+03 -.736E+01 0.151E+03 0.378E+01 0.217E+02 -.173E+02 -.181E-03 -.110E-03 -.129E-03
-----------------------------------------------------------------------------------------------
0.126E+02 -.429E+02 0.194E+02 -.284E-13 -.711E-13 -.171E-12 -.126E+02 0.429E+02 -.195E+02 0.103E-03 -.692E-04 0.214E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29505 10.01868 10.22279 -0.055274 -0.352427 -0.470310
6.51961 11.39706 8.90794 0.200980 0.671742 0.671628
7.02975 12.54146 9.46397 -0.544345 -1.286897 -0.582339
4.91731 7.78273 11.21317 0.036947 0.036435 -0.225867
9.19014 10.05912 9.93685 -0.429403 -0.007051 0.310718
3.82803 11.59230 10.53078 0.265629 -0.322458 0.137293
6.11944 11.45596 7.88593 0.048975 -0.094270 0.145224
7.04789 13.48390 8.93468 0.057421 0.347731 -0.360001
7.41236 12.58491 10.48737 0.018073 -0.117752 0.022263
5.29168 6.82794 11.62659 0.086307 0.099306 -0.288483
4.62947 8.40731 12.07168 0.064515 0.166914 -0.129699
4.00509 7.58418 10.61731 0.205076 0.046020 -0.003181
9.78023 9.12523 9.94106 -0.320609 -0.110329 0.236718
9.08259 10.33885 8.87469 -0.373074 0.137834 0.145388
9.81356 10.82359 10.43499 -0.282156 0.039361 0.042530
2.80116 11.17760 10.51898 0.303577 -0.365185 0.050316
3.81156 12.37204 11.30401 0.310909 0.069561 0.107173
3.97831 12.06639 9.54978 0.310858 -0.032606 0.003251
5.96642 8.37294 10.40858 -0.169201 0.487406 0.075657
7.93586 9.85361 10.65180 -0.054426 0.283959 -0.051898
4.78630 10.54955 10.83804 0.319220 0.302707 0.163620
-----------------------------------------------------------------------------------
total drift: 0.013017 -0.014194 -0.011835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.7737966837 eV
energy without entropy= -114.7861334045 energy(sigma->0) = -114.77790892
d Force = 0.6597007E-01[ 0.554E-01, 0.766E-01] d Energy = 0.6593810E-01 0.320E-04
d Force =-0.5271813E+01[-0.492E+01,-0.562E+01] d Ewald =-0.5271369E+01-0.443E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.065938 1 .order -0.065970 -0.076574 -0.055366
(g-gl).g = 0.431E+00 g.g = 0.400E+00 gl.gl = 0.319E+00
g(Force) = 0.400E+00 g(Stress)= 0.000E+00 ortho =-0.136E-02
gamma = 1.35217
trial = 0.19214
opt step = 0.69378 (harmonic = 0.69378) maximal distance =0.08759009
next E = -114.846102 (d E = -0.13824)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2173037E+00 (-0.1202667E+02)
number of electron 53.9999990 magnetization 0.0000003
augmentation part 2.4525563 magnetization 0.0000002
free energy = -0.114556486437E+03 energy without entropy= -0.114568084122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2991312E+00 (-0.3504583E+00)
number of electron 53.9999990 magnetization 0.0000003
augmentation part 2.4788016 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7786
0.7786
free energy = -0.114855617657E+03 energy without entropy= -0.114867215178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1371492E-01 (-0.8587766E-02)
number of electron 53.9999990 magnetization 0.0000002
augmentation part 2.4676636 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
0.9354 2.0100
free energy = -0.114841902735E+03 energy without entropy= -0.114853500533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3309994E-02 (-0.7467127E-02)
number of electron 53.9999989 magnetization 0.0000002
augmentation part 2.4527488 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
2.0770 0.8864 0.8864
free energy = -0.114845212729E+03 energy without entropy= -0.114856811779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5675665E-03 (-0.1444195E-02)
number of electron 53.9999990 magnetization 0.0000002
augmentation part 2.4573883 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
2.3930 1.0413 1.0413 0.8038
free energy = -0.114844645162E+03 energy without entropy= -0.114856243499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3816171E-03 (-0.3900366E-03)
number of electron 53.9999990 magnetization 0.0000002
augmentation part 2.4606396 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.3362 0.9643 0.9643 1.0043 1.0043
free energy = -0.114845026779E+03 energy without entropy= -0.114856624951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4592831E-04 (-0.3115323E-04)
number of electron 53.9999990 magnetization 0.0000001
augmentation part 2.4600204 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
2.5388 1.6481 1.0203 1.0203 0.8105 1.1508
free energy = -0.114845072708E+03 energy without entropy= -0.114856671052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1939497E-03 (-0.2010136E-04)
number of electron 53.9999990 magnetization 0.0000001
augmentation part 2.4598563 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
2.5388 1.7300 0.9411 0.9411 1.2084 1.0079 0.8377
free energy = -0.114845266657E+03 energy without entropy= -0.114856865042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7128172E-04 (-0.4065607E-05)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4600342 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
2.5593 1.8799 1.0044 1.0044 1.1494 1.1494 0.8102 0.8552
free energy = -0.114845337939E+03 energy without entropy= -0.114856936192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8445688E-04 (-0.2255846E-05)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4601881 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
2.6085 2.0404 0.9895 0.9895 1.1795 1.1795 0.8157 0.9301 0.9301
free energy = -0.114845422396E+03 energy without entropy= -0.114857020601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8444491E-04 (-0.3625145E-06)
number of electron 53.9999990 magnetization -0.0000001
augmentation part 2.4602236 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
3.3920 2.5598 1.5020 1.5020 1.0022 1.0022 0.9773 0.9773 0.8251 0.8251
free energy = -0.114845506841E+03 energy without entropy= -0.114857105054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1380055E-03 (-0.1482653E-05)
number of electron 53.9999990 magnetization -0.0000002
augmentation part 2.4602533 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
3.8777 2.5278 1.8205 1.0089 1.0089 1.1529 1.1529 1.1333 1.0102 0.8999
0.7883
free energy = -0.114845644846E+03 energy without entropy= -0.114857243047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5509574E-04 (-0.5392907E-06)
number of electron 53.9999990 magnetization -0.0000002
augmentation part 2.4601615 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
4.2826 2.5420 1.7849 1.0034 1.0034 1.1353 1.1353 1.2281 1.2281 0.9074
0.8473 0.7309
free energy = -0.114845699942E+03 energy without entropy= -0.114857298112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2673433E-04 (-0.1445251E-06)
number of electron 53.9999990 magnetization -0.0000003
augmentation part 2.4601540 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
4.8649 2.5663 2.1108 1.4318 1.4318 1.1146 1.1146 1.0164 1.0164 0.9827
0.9827 0.8616 0.7941
free energy = -0.114845726676E+03 energy without entropy= -0.114857324845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3046577E-04 (-0.1479275E-06)
number of electron 53.9999990 magnetization -0.0000003
augmentation part 2.4601650 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
6.0119 2.7630 2.4350 1.5681 1.5681 1.0066 1.0066 1.1428 1.1428 0.9751
0.9751 0.8823 0.8211 0.7363
free energy = -0.114845757142E+03 energy without entropy= -0.114857355320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1599771E-04 (-0.8694192E-07)
number of electron 53.9999990 magnetization -0.0000004
augmentation part 2.4601784 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6053
6.3225 2.7981 2.4327 1.5979 1.5979 1.0094 1.0094 1.0770 1.0770 0.9467
0.9467 0.9104 0.8669 0.7431 0.7431
free energy = -0.114845773140E+03 energy without entropy= -0.114857371315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 17) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5711317E-05 (-0.3268136E-07)
number of electron 53.9999990 magnetization -0.0000004
augmentation part 2.4601784 magnetization 0.0000003
free energy = -0.114845778851E+03 energy without entropy= -0.114857377021E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4409 2 -58.6217 3 -58.8398 4 -59.1630 5 -59.5213
6 -59.6185 7 -42.0246 8 -42.1192 9 -42.0155 10 -41.6168
11 -41.5067 12 -41.5217 13 -41.8480 14 -41.7944 15 -41.6382
16 -41.8377 17 -41.9174 18 -41.9181 19 -79.8513 20 -80.1275
21 -80.2122
E-fermi : -5.6679 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 -24.8782 1.00000
2 -24.4155 1.00000
3 -23.9789 1.00000
4 -18.8512 1.00000
5 -17.0605 1.00000
6 -16.7161 1.00000
7 -16.3109 1.00000
8 -14.0289 1.00000
9 -12.9446 1.00000
10 -11.8026 1.00000
11 -11.6222 1.00000
12 -10.9802 1.00000
13 -10.7082 1.00000
14 -10.5233 1.00000
15 -10.4504 1.00000
16 -10.2780 1.00000
17 -10.1236 1.00000
18 -9.8746 1.00000
19 -9.5996 1.00000
20 -8.4563 1.00000
21 -7.3132 1.00000
22 -7.1149 1.00000
23 -6.8245 1.00000
24 -6.6223 1.00000
25 -6.5556 1.00000
26 -6.3905 1.00000
27 -5.8363 1.00000
28 -1.5137 -0.00000
29 -0.9161 -0.00000
30 -0.4789 -0.00000
31 -0.2291 0.00000
32 -0.1963 0.00000
33 -0.0775 0.00000
34 0.0771 0.00000
35 0.0975 0.00000
36 0.2337 0.00000
37 0.2831 0.00000
38 0.3204 0.00000
39 0.4044 0.00000
40 0.4470 0.00000
41 0.4484 0.00000
42 0.4592 0.00000
43 0.4789 0.00000
44 0.5127 0.00000
45 0.5507 0.00000
46 0.5702 0.00000
47 0.5902 0.00000
48 0.6441 0.00000
49 0.6676 0.00000
50 0.6836 0.00000
51 0.7073 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 -24.8782 1.00000
2 -24.4155 1.00000
3 -23.9789 1.00000
4 -18.8512 1.00000
5 -17.0605 1.00000
6 -16.7161 1.00000
7 -16.3109 1.00000
8 -14.0289 1.00000
9 -12.9446 1.00000
10 -11.8026 1.00000
11 -11.6222 1.00000
12 -10.9802 1.00000
13 -10.7082 1.00000
14 -10.5233 1.00000
15 -10.4504 1.00000
16 -10.2780 1.00000
17 -10.1236 1.00000
18 -9.8746 1.00000
19 -9.5996 1.00000
20 -8.4563 1.00000
21 -7.3132 1.00000
22 -7.1149 1.00000
23 -6.8245 1.00000
24 -6.6223 1.00000
25 -6.5556 1.00000
26 -6.3905 1.00000
27 -5.8363 1.00000
28 -1.5137 -0.00000
29 -0.9161 -0.00000
30 -0.4789 -0.00000
31 -0.2291 0.00000
32 -0.1963 0.00000
33 -0.0775 0.00000
34 0.0771 0.00000
35 0.0976 0.00000
36 0.2337 0.00000
37 0.2831 0.00000
38 0.3204 0.00000
39 0.4045 0.00000
40 0.4470 0.00000
41 0.4484 0.00000
42 0.4592 0.00000
43 0.4789 0.00000
44 0.5127 0.00000
45 0.5507 0.00000
46 0.5703 0.00000
47 0.5903 0.00000
48 0.6441 0.00000
49 0.6677 0.00000
50 0.6837 0.00000
51 0.7074 0.00000
52 0.7528 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
9.194 -4.569 -0.628 0.669 0.013 0.273 -0.277 0.001
-4.569 2.470 0.475 -0.583 0.002 -0.187 0.213 -0.002
-0.628 0.475 4.590 -0.711 -0.240 -1.408 0.194 0.095
0.669 -0.583 -0.711 2.913 -0.256 0.193 -0.768 0.084
0.013 0.002 -0.240 -0.256 5.641 0.094 0.085 -1.829
0.273 -0.187 -1.408 0.193 0.094 0.454 -0.055 -0.036
-0.277 0.213 0.194 -0.768 0.085 -0.055 0.215 -0.029
0.001 -0.002 0.095 0.084 -1.829 -0.036 -0.029 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 1476.72546 2274.39671 777.83378 21.88696 -528.36415 -394.67689
Hartree 1975.96772 2854.38662 1625.18923 6.69441 -417.04272 -317.10171
E(xc) -214.38382 -214.28123 -214.68784 0.13050 -0.24113 -0.04415
Local -4008.42319 -5699.59674 -2975.48072 -27.80806 940.71380 705.32258
n-local -87.52103 -94.22847 -99.00645 -0.69336 -4.39048 -3.86146
augment 13.36607 15.44881 16.20741 0.23811 0.84385 1.08717
Kinetic 831.69805 856.53358 864.50696 0.17258 9.54385 10.33509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6265865 -6.3965682 -4.4934835 0.6211346 1.0630088 1.0606286
in kB -1.5523211 -0.8540364 -0.5999464 0.0829307 0.1419274 0.1416096
external PRESSURE = -1.0021013 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.122E+02 0.309E+02 0.861E+01 0.127E+02 -.364E+02 -.311E+00 -.173E+01 0.490E+01 -.140E-03 0.137E-04 -.109E-03
0.172E+02 -.824E+01 0.174E+03 -.174E+02 0.465E+01 -.174E+03 0.336E+00 0.400E+01 -.329E+00 -.806E-04 0.863E-05 -.510E-04
-.696E+02 -.204E+03 0.203E+02 0.699E+02 0.205E+03 -.206E+02 -.408E+00 -.648E+00 0.303E+00 -.802E-04 -.205E-05 -.728E-04
0.124E+03 0.167E+03 -.933E+02 -.128E+03 -.170E+03 0.967E+02 0.450E+01 0.272E+01 -.382E+01 0.281E-04 0.739E-04 0.138E-04
-.220E+03 0.579E+01 0.544E+02 0.226E+03 -.473E+01 -.575E+02 -.571E+01 -.469E+00 0.349E+01 0.177E-03 -.408E-04 -.781E-04
0.181E+03 -.132E+03 0.255E+01 -.185E+03 0.137E+03 -.401E+01 0.413E+01 -.491E+01 0.158E+01 -.580E-04 0.622E-04 -.544E-04
0.206E+02 -.108E+02 0.828E+02 -.224E+02 0.110E+02 -.875E+02 0.181E+01 -.505E+00 0.508E+01 0.105E-06 -.160E-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 -.761E-05 0.450E-05 -.169E-04
-.316E+02 -.445E+02 -.534E+02 0.335E+02 0.446E+02 0.582E+02 -.189E+01 -.121E+00 -.519E+01 -.202E-04 0.747E-05 -.246E-04
-.732E+01 0.785E+02 -.355E+02 0.967E+01 -.839E+02 0.376E+02 -.198E+01 0.501E+01 -.216E+01 0.167E-04 0.262E-04 -.168E-05
0.351E+02 -.158E+01 -.727E+02 -.366E+02 0.509E+01 0.772E+02 0.143E+01 -.331E+01 -.449E+01 0.195E-04 0.805E-07 -.265E-04
0.715E+02 0.403E+02 0.239E+02 -.763E+02 -.413E+02 -.270E+02 0.470E+01 0.112E+01 0.290E+01 0.475E-04 0.375E-04 0.130E-04
-.644E+02 0.579E+02 0.625E+01 0.673E+02 -.635E+02 -.599E+01 -.301E+01 0.500E+01 0.423E-01 0.477E-04 -.686E-06 -.348E-05
-.335E+02 -.886E+01 0.724E+02 0.326E+02 0.104E+02 -.778E+02 0.571E+00 -.127E+01 0.547E+01 0.326E-04 -.142E-04 0.157E-04
-.709E+02 -.406E+02 -.230E+02 0.736E+02 0.440E+02 0.252E+02 -.333E+01 -.355E+01 -.222E+01 0.390E-04 -.243E-04 -.141E-04
0.859E+02 0.849E+01 0.118E+01 -.907E+02 -.110E+02 -.117E+01 0.508E+01 0.220E+01 0.934E-01 0.377E-04 0.304E-04 -.288E-05
0.299E+02 -.643E+02 -.475E+02 -.299E+02 0.685E+02 0.515E+02 0.412E+00 -.413E+01 -.388E+01 -.627E-05 -.199E-04 -.416E-04
0.299E+02 -.456E+02 0.580E+02 -.289E+02 0.479E+02 -.631E+02 -.556E+00 -.230E+01 0.512E+01 -.642E-05 -.426E-05 0.290E-04
-.476E+02 0.226E+03 0.101E+03 0.700E+02 -.241E+03 -.119E+03 -.224E+02 0.161E+02 0.178E+02 -.124E-03 -.133E-03 0.773E-04
-.148E+03 0.440E+02 -.170E+03 0.146E+03 -.547E+02 0.197E+03 0.167E+01 0.110E+02 -.273E+02 0.279E-03 -.602E-04 -.232E-03
0.129E+03 -.197E+02 -.149E+03 -.133E+03 -.542E+00 0.168E+03 0.394E+01 0.208E+02 -.188E+02 -.232E-03 -.388E-04 -.197E-03
-----------------------------------------------------------------------------------------------
0.112E+02 -.401E+02 0.186E+02 -.284E-13 -.178E-13 -.568E-13 -.112E+02 0.401E+02 -.187E+02 -.300E-04 -.751E-04 -.764E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31433 10.06124 10.24629 -0.697577 -1.197812 -0.564923
6.49627 11.38313 8.89323 0.066038 0.414152 -0.043743
7.01093 12.51263 9.43593 -0.093555 -0.360552 0.007084
4.92938 7.77620 11.18682 0.218801 0.597057 -0.433719
9.17950 10.05454 9.96518 -0.334560 0.584346 0.407146
3.83880 11.61102 10.55293 0.259818 -0.649949 0.127037
6.11829 11.47507 7.85642 0.049574 -0.366012 0.397043
7.05632 13.46532 8.90335 0.040867 0.026447 -0.120900
7.38277 12.53269 10.47692 -0.046991 0.053984 -0.333608
5.30881 6.83571 11.58245 0.372398 -0.331131 -0.064474
4.66398 8.40439 12.04201 -0.063440 0.205311 0.044931
4.01707 7.56051 10.61660 -0.080403 0.072525 -0.195140
9.72833 9.11677 9.96823 -0.058313 -0.636591 0.300415
9.05011 10.30606 8.90303 -0.329141 0.266874 0.029873
9.86143 10.80578 10.43446 -0.572312 -0.137618 -0.103314
2.83214 11.15430 10.53791 0.238656 -0.358227 0.107811
3.77715 12.40771 11.30348 0.394485 0.096304 0.149444
3.96528 12.05435 9.55499 0.438939 -0.006089 0.018503
5.95042 8.39127 10.35585 0.051406 0.803400 0.097188
7.93554 9.91695 10.70474 -0.080362 0.308609 0.052679
4.82493 10.58971 10.90017 0.225669 0.614973 0.120665
-----------------------------------------------------------------------------------
total drift: -0.007071 -0.002615 -0.021457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.8457788513 eV
energy without entropy= -114.8573770214 energy(sigma->0) = -114.84964491
d Force = 0.7180783E-01[-0.931E-03, 0.145E+00] d Energy = 0.7198217E-01-0.174E-03
d Force =-0.1048997E+02[-0.813E+01,-0.128E+02] d Ewald =-0.1047896E+02-0.110E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4363550E-01 (-0.2365688E+01)
number of electron 53.9999968 magnetization -0.0000005
augmentation part 2.4619082 magnetization 0.0000003
free energy = -0.114889408643E+03 energy without entropy= -0.114901007673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4673043E-01 (-0.5674458E-01)
number of electron 53.9999968 magnetization -0.0000005
augmentation part 2.4733184 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
0.8422
free energy = -0.114936139073E+03 energy without entropy= -0.114947742422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2105169E-02 (-0.1318335E-02)
number of electron 53.9999968 magnetization -0.0000006
augmentation part 2.4691677 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
0.9419 2.0805
free energy = -0.114934033903E+03 energy without entropy= -0.114945637428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1051622E-02 (-0.1081813E-02)
number of electron 53.9999969 magnetization -0.0000006
augmentation part 2.4648703 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
2.1140 0.9818 0.9818
free energy = -0.114935085525E+03 energy without entropy= -0.114946690732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4411426E-04 (-0.2653101E-03)
number of electron 53.9999968 magnetization -0.0000006
augmentation part 2.4665534 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
2.3873 1.0627 1.0627 0.7979
free energy = -0.114935129639E+03 energy without entropy= -0.114946737816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1969694E-04 (-0.3381107E-04)
number of electron 53.9999968 magnetization -0.0000006
augmentation part 2.4673397 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
2.3321 0.9370 0.9370 1.0838 1.0838
free energy = -0.114935149336E+03 energy without entropy= -0.114946758203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6204505E-05 (-0.2921182E-05)
number of electron 53.9999968 magnetization -0.0000006
augmentation part 2.4673397 magnetization -0.0000001
free energy = -0.114935155541E+03 energy without entropy= -0.114946764222E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4384 2 -58.5764 3 -58.8032 4 -59.2380 5 -59.5137
6 -59.6180 7 -42.0246 8 -42.0120 9 -41.9767 10 -41.5885
11 -41.5445 12 -41.5751 13 -41.7253 14 -41.7522 15 -41.6839
16 -41.8300 17 -41.8273 18 -41.8522 19 -79.9619 20 -80.1205
21 -80.2068
E-fermi : -5.7137 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 -24.9482 1.00000
2 -24.4490 1.00000
3 -24.0991 1.00000
4 -18.9143 1.00000
5 -17.0476 1.00000
6 -16.6780 1.00000
7 -16.3616 1.00000
8 -13.9587 1.00000
9 -12.9732 1.00000
10 -11.8144 1.00000
11 -11.6553 1.00000
12 -11.0687 1.00000
13 -10.6979 1.00000
14 -10.5290 1.00000
15 -10.4696 1.00000
16 -10.3046 1.00000
17 -10.1292 1.00000
18 -9.9071 1.00000
19 -9.5919 1.00000
20 -8.3914 1.00000
21 -7.3135 1.00000
22 -7.1317 1.00000
23 -6.8883 1.00000
24 -6.6169 1.00000
25 -6.5820 1.00000
26 -6.3822 1.00001
27 -5.8821 0.99999
28 -1.4296 -0.00000
29 -0.8253 -0.00000
30 -0.4559 -0.00000
31 -0.2071 0.00000
32 -0.1901 0.00000
33 -0.0757 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 0.4354 0.00000
41 0.4455 0.00000
42 0.4588 0.00000
43 0.4806 0.00000
44 0.5083 0.00000
45 0.5341 0.00000
46 0.5721 0.00000
47 0.5821 0.00000
48 0.6271 0.00000
49 0.6622 0.00000
50 0.6755 0.00000
51 0.6970 0.00000
52 0.7417 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9482 1.00000
2 -24.4490 1.00000
3 -24.0991 1.00000
4 -18.9143 1.00000
5 -17.0476 1.00000
6 -16.6780 1.00000
7 -16.3616 1.00000
8 -13.9587 1.00000
9 -12.9732 1.00000
10 -11.8144 1.00000
11 -11.6553 1.00000
12 -11.0687 1.00000
13 -10.6979 1.00000
14 -10.5290 1.00000
15 -10.4696 1.00000
16 -10.3046 1.00000
17 -10.1292 1.00000
18 -9.9071 1.00000
19 -9.5919 1.00000
20 -8.3914 1.00000
21 -7.3135 1.00000
22 -7.1317 1.00000
23 -6.8883 1.00000
24 -6.6169 1.00000
25 -6.5820 1.00000
26 -6.3822 1.00001
27 -5.8821 0.99999
28 -1.4296 -0.00000
29 -0.8253 -0.00000
30 -0.4558 -0.00000
31 -0.2071 0.00000
32 -0.1901 0.00000
33 -0.0757 0.00000
34 0.0788 0.00000
35 0.0978 0.00000
36 0.2203 0.00000
37 0.2669 0.00000
38 0.3084 0.00000
39 0.4040 0.00000
40 0.4354 0.00000
41 0.4456 0.00000
42 0.4588 0.00000
43 0.4807 0.00000
44 0.5083 0.00000
45 0.5342 0.00000
46 0.5722 0.00000
47 0.5822 0.00000
48 0.6271 0.00000
49 0.6623 0.00000
50 0.6756 0.00000
51 0.6971 0.00000
52 0.7418 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 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 -0.002 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 -0.002 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 -0.002 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
9.319 -4.645 -0.759 0.718 -0.064 0.322 -0.295 0.030
-4.645 2.514 0.550 -0.612 0.047 -0.215 0.222 -0.019
-0.759 0.550 4.774 -0.654 -0.175 -1.479 0.172 0.071
0.718 -0.612 -0.654 2.948 -0.251 0.171 -0.782 0.083
-0.064 0.047 -0.175 -0.251 5.577 0.070 0.084 -1.804
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
0.030 -0.019 0.071 0.083 -1.804 -0.027 -0.029 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 1472.77311 2274.19279 795.59310 25.37817 -517.47292 -388.98755
Hartree 1974.31521 2852.53887 1641.16223 6.29343 -409.83953 -312.91580
E(xc) -214.47488 -214.37848 -214.75723 0.13199 -0.23741 -0.04181
Local -4002.77122 -5697.55520 -3009.28677 -30.04586 923.07205 695.67935
n-local -87.76092 -94.11945 -99.08065 -0.62155 -4.38300 -3.78577
augment 13.40258 15.50808 16.20746 0.22343 0.84004 1.06435
Kinetic 832.18927 856.98226 864.64497 -0.10118 9.64351 10.09814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3827023 -5.8869913 -4.5727399 1.2584266 1.6227409 1.1109294
in kB -1.5197590 -0.7860003 -0.6105283 0.1680185 0.2166599 0.1483255
external PRESSURE = -0.9720959 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.114E+02 0.329E+02 0.931E+01 0.118E+02 -.382E+02 0.648E-01 -.111E+01 0.481E+01 -.474E-02 -.276E-01 0.156E-02
0.193E+02 -.548E+01 0.177E+03 -.198E+02 0.148E+01 -.176E+03 0.337E+00 0.371E+01 -.363E+00 -.494E-03 -.719E-02 0.236E-02
-.707E+02 -.208E+03 0.216E+02 0.713E+02 0.208E+03 -.218E+02 -.303E+00 -.304E+00 0.329E+00 -.376E-02 -.175E-01 -.800E-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 -.942E-02 -.800E-02
-.222E+03 0.717E+01 0.546E+02 0.228E+03 -.641E+01 -.579E+02 -.569E+01 -.669E+00 0.341E+01 -.115E-01 -.111E-01 0.691E-02
0.184E+03 -.133E+03 0.320E+01 -.188E+03 0.137E+03 -.474E+01 0.427E+01 -.471E+01 0.163E+01 0.620E-03 -.194E-01 0.237E-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 -.210E-02 0.116E-02
-.114E+02 -.750E+02 0.339E+02 0.117E+02 0.796E+02 -.366E+02 -.280E+00 -.482E+01 0.267E+01 0.484E-04 -.116E-02 -.131E-02
-.316E+02 -.450E+02 -.532E+02 0.335E+02 0.452E+02 0.580E+02 -.187E+01 -.101E+00 -.520E+01 0.117E-03 -.245E-02 -.161E-02
-.752E+01 0.783E+02 -.349E+02 0.979E+01 -.834E+02 0.369E+02 -.193E+01 0.492E+01 -.209E+01 0.350E-03 -.532E-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 0.501E-03 -.340E-02 -.209E-02
0.714E+02 0.409E+02 0.233E+02 -.763E+02 -.420E+02 -.264E+02 0.473E+01 0.121E+01 0.282E+01 0.159E-02 -.162E-02 -.560E-03
-.634E+02 0.583E+02 0.625E+01 0.660E+02 -.636E+02 -.601E+01 -.283E+01 0.491E+01 0.544E-01 -.233E-02 -.308E-02 0.931E-03
-.334E+02 -.782E+01 0.726E+02 0.325E+02 0.928E+01 -.779E+02 0.610E+00 -.116E+01 0.544E+01 -.154E-02 -.234E-02 0.106E-03
-.721E+02 -.400E+02 -.223E+02 0.751E+02 0.436E+02 0.244E+02 -.350E+01 -.355E+01 -.218E+01 -.752E-03 -.172E-02 0.679E-03
0.860E+02 0.930E+01 0.126E+01 -.909E+02 -.119E+02 -.124E+01 0.507E+01 0.227E+01 0.106E+00 -.221E-03 -.420E-02 -.320E-03
0.307E+02 -.645E+02 -.465E+02 -.307E+02 0.685E+02 0.502E+02 0.474E+00 -.410E+01 -.372E+01 -.802E-03 -.218E-02 0.266E-03
0.305E+02 -.452E+02 0.580E+02 -.296E+02 0.474E+02 -.629E+02 -.507E+00 -.225E+01 0.505E+01 -.498E-03 -.288E-02 -.900E-03
-.455E+02 0.227E+03 0.105E+03 0.673E+02 -.242E+03 -.123E+03 -.217E+02 0.161E+02 0.183E+02 -.411E-02 -.433E-02 -.124E-01
-.147E+03 0.403E+02 -.175E+03 0.145E+03 -.497E+02 0.203E+03 0.185E+01 0.963E+01 -.280E+02 -.115E-01 -.124E-01 0.124E-01
0.125E+03 -.222E+02 -.156E+03 -.128E+03 0.290E+01 0.176E+03 0.300E+01 0.198E+02 -.199E+02 0.161E-01 -.220E-01 0.142E-01
-----------------------------------------------------------------------------------------------
0.105E+02 -.385E+02 0.201E+02 0.284E-13 0.391E-13 0.171E-12 -.105E+02 0.386E+02 -.201E+02 -.200E-01 -.159E+00 0.378E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31160 10.06004 10.24698 -0.563575 -0.732956 -0.568477
6.48859 11.38383 8.88719 -0.169014 -0.294618 -0.262129
7.00268 12.49691 9.42568 0.228929 0.569510 0.195648
4.93692 7.78222 11.17099 0.249383 0.344565 -0.228770
9.17085 10.06109 9.98138 -0.207653 0.083457 0.123665
3.84644 11.60875 10.56290 0.222304 -0.299720 0.097951
6.11856 11.47696 7.85113 -0.001538 -0.398346 0.297263
7.06001 13.45884 8.89009 0.020554 -0.235870 0.038370
7.37120 12.51419 10.46837 -0.040205 0.087619 -0.344050
5.32039 6.83390 11.56526 0.342620 -0.100178 -0.151672
4.67582 8.40620 12.03171 -0.071087 0.180701 0.017150
4.02035 7.55281 10.61359 -0.076968 0.129380 -0.244971
9.70837 9.10467 9.98249 -0.191365 -0.343543 0.301464
9.03348 10.29773 8.91390 -0.279290 0.288126 0.104902
9.87102 10.79727 10.43280 -0.507863 0.005826 -0.010931
2.84694 11.14066 10.54642 0.183104 -0.368494 0.126316
3.77003 12.42222 11.30539 0.395310 -0.079835 0.007768
3.96667 12.04983 9.55717 0.438075 -0.075571 0.148095
5.94524 8.40937 10.33778 -0.002754 0.484615 0.079773
7.93428 9.94466 10.72500 -0.300981 0.297357 0.121632
4.84236 10.61320 10.92478 0.332013 0.457975 0.151003
-----------------------------------------------------------------------------------
total drift: -0.002079 0.004242 0.005101
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.9351555406 eV
energy without entropy= -114.9467642220 energy(sigma->0) = -114.93902510
d Force = 0.8977248E-01[ 0.688E-01, 0.111E+00] d Energy = 0.8937669E-01 0.396E-03
d Force =-0.1360273E+02[-0.133E+02,-0.140E+02] d Ewald =-0.1360298E+02 0.254E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.089377 1 .order -0.089772 -0.110728 -0.068817
(g-gl).g = 0.253E+00 g.g = 0.380E+00 gl.gl = 0.400E+00
g(Force) = 0.380E+00 g(Stress)= 0.000E+00 ortho =-0.186E-02
gamma = 0.63260
trial = 0.29247
opt step = 0.87004 (harmonic = 0.77269) maximal distance =0.08244006
next E = -115.000057 (d E = -0.15428)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1518011E+00 (-0.9180826E+01)
number of electron 53.9999973 magnetization -0.0000006
augmentation part 2.4657566 magnetization -0.0000003
free energy = -0.114783348283E+03 energy without entropy= -0.114794961539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2139858E+00 (-0.2550356E+00)
number of electron 53.9999972 magnetization -0.0000006
augmentation part 2.4972575 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7759
0.7759
free energy = -0.114997334058E+03 energy without entropy= -0.115009011488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1448394E-01 (-0.6366760E-02)
number of electron 53.9999972 magnetization -0.0000006
augmentation part 2.4864230 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
0.9189 2.0720
free energy = -0.114982850113E+03 energy without entropy= -0.114994519653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9185536E-03 (-0.7191001E-02)
number of electron 53.9999973 magnetization -0.0000006
augmentation part 2.4709362 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
2.0192 0.9219 0.9219
free energy = -0.114983768667E+03 energy without entropy= -0.114995453399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.7793793E-03 (-0.1576015E-02)
number of electron 53.9999973 magnetization -0.0000006
augmentation part 2.4760710 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
2.3628 1.0377 1.0377 0.8015
free energy = -0.114982989287E+03 energy without entropy= -0.114994719543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1484729E-03 (-0.2807664E-03)
number of electron 53.9999973 magnetization -0.0000006
augmentation part 2.4790811 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
2.3070 0.9396 0.9396 1.0262 1.0262
free energy = -0.114983137760E+03 energy without entropy= -0.114994891097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3283167E-04 (-0.1656556E-04)
number of electron 53.9999973 magnetization -0.0000005
augmentation part 2.4787131 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
2.5113 1.6930 1.0611 1.0611 1.1109 0.8011
free energy = -0.114983170592E+03 energy without entropy= -0.114994922460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1380858E-03 (-0.1226040E-04)
number of electron 53.9999973 magnetization -0.0000005
augmentation part 2.4785337 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
2.5448 1.6941 1.2555 0.9758 0.9758 0.8391 0.8391
free energy = -0.114983308678E+03 energy without entropy= -0.114995069266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9335992E-04 (-0.3683012E-05)
number of electron 53.9999973 magnetization -0.0000004
augmentation part 2.4786895 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
2.5554 1.8679 1.0392 1.0392 1.1753 1.1753 0.8000 0.8000
free energy = -0.114983402038E+03 energy without entropy= -0.114995170436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1909498E-03 (-0.4551562E-05)
number of electron 53.9999973 magnetization -0.0000003
augmentation part 2.4790513 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
2.9249 2.4329 1.4453 1.4453 1.0363 1.0363 0.9815 0.8421 0.7640
free energy = -0.114983592987E+03 energy without entropy= -0.114995372424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1970223E-03 (-0.2615629E-05)
number of electron 53.9999973 magnetization -0.0000003
augmentation part 2.4791036 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
3.8424 2.5282 1.5085 1.5085 1.0524 1.0524 0.9985 0.9985 0.7645 0.7645
free energy = -0.114983790010E+03 energy without entropy= -0.114995577267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1136124E-03 (-0.1832209E-05)
number of electron 53.9999973 magnetization -0.0000002
augmentation part 2.4790089 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
4.3784 2.5387 1.4339 1.4339 1.0968 1.0968 1.0811 1.0811 0.8160 0.8493
0.8493
free energy = -0.114983903622E+03 energy without entropy= -0.114995693013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7450038E-04 (-0.3528025E-06)
number of electron 53.9999973 magnetization -0.0000002
augmentation part 2.4789520 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5719
4.8710 2.5751 1.8623 1.3760 1.3760 1.0537 1.0537 1.0903 1.0903 0.9074
0.8035 0.8035
free energy = -0.114983978123E+03 energy without entropy= -0.114995767476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6825026E-04 (-0.3639555E-06)
number of electron 53.9999973 magnetization -0.0000002
augmentation part 2.4789024 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
5.6089 2.5903 1.9461 1.3567 1.3567 1.0517 1.0517 1.1359 1.1359 0.9285
0.9285 0.8089 0.8756
free energy = -0.114984046373E+03 energy without entropy= -0.114995835447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3738072E-04 (-0.1233453E-06)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4789156 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
6.5328 2.6068 2.2445 1.6815 1.6815 1.0412 1.0412 1.1399 1.1399 1.0406
1.0406 0.8154 0.8154 0.7241
free energy = -0.114984083754E+03 energy without entropy= -0.114995873817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3620750E-04 (-0.1597681E-06)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4789346 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6731
6.8013 2.9128 2.5042 1.6376 1.6376 1.2328 1.2328 1.0317 1.0317 1.0157
1.0157 0.8187 0.8187 0.7158 0.6886
free energy = -0.114984119961E+03 energy without entropy= -0.114995910479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1351569E-04 (-0.6045897E-07)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4789326 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7681
7.5578 3.7033 2.5156 1.8908 1.5179 1.5179 1.0336 1.0336 1.0838 1.0838
1.1933 1.0383 0.8820 0.8152 0.8152 0.6078
free energy = -0.114984133477E+03 energy without entropy= -0.114995923629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 18) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1556028E-04 (-0.6083425E-07)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4789217 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7468
7.8098 4.0168 2.5416 1.8599 1.3994 1.3994 1.0248 1.0248 1.1841 1.1841
1.1981 0.9873 0.9873 0.8036 0.8348 0.8348 0.6046
free energy = -0.114984149037E+03 energy without entropy= -0.114995938662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5032971E-05 (-0.1767692E-07)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4789217 magnetization 0.0000001
free energy = -0.114984154070E+03 energy without entropy= -0.114995943926E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4514 2 -58.4915 3 -58.7288 4 -59.4226 5 -59.5049
6 -59.6119 7 -42.0209 8 -41.7928 9 -41.8858 10 -41.5896
11 -41.6613 12 -41.7242 13 -41.4860 14 -41.6636 15 -41.7635
16 -41.8065 17 -41.6373 18 -41.7156 19 -80.2289 20 -80.1213
21 -80.1988
E-fermi : -5.8008 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 -25.1286 1.00000
2 -24.5100 1.00000
3 -24.3333 1.00000
4 -19.0406 1.00000
5 -17.0471 1.00000
6 -16.6170 1.00000
7 -16.4478 1.00000
8 -13.8177 1.00000
9 -13.0352 1.00000
10 -11.8297 1.00000
11 -11.7582 1.00000
12 -11.2370 1.00000
13 -10.7178 1.00000
14 -10.5545 1.00000
15 -10.4934 1.00000
16 -10.3614 1.00000
17 -10.1157 1.00000
18 -9.9942 1.00000
19 -9.5594 1.00000
20 -8.2602 1.00000
21 -7.3757 1.00000
22 -7.1867 1.00000
23 -7.0353 1.00000
24 -6.6466 1.00000
25 -6.5805 1.00000
26 -6.3688 1.00022
27 -5.9690 0.99978
28 -1.2632 -0.00000
29 -0.6865 -0.00000
30 -0.4634 0.00000
31 -0.2223 0.00000
32 -0.1784 0.00000
33 -0.0932 0.00000
34 0.0782 0.00000
35 0.0937 0.00000
36 0.2496 0.00000
37 0.2864 0.00000
38 0.3194 0.00000
39 0.4180 0.00000
40 0.4546 0.00000
41 0.4614 0.00000
42 0.4732 0.00000
43 0.4877 0.00000
44 0.5206 0.00000
45 0.5558 0.00000
46 0.5845 0.00000
47 0.6048 0.00000
48 0.6515 0.00000
49 0.6630 0.00000
50 0.7035 0.00000
51 0.7154 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 -25.1286 1.00000
2 -24.5100 1.00000
3 -24.3333 1.00000
4 -19.0406 1.00000
5 -17.0471 1.00000
6 -16.6170 1.00000
7 -16.4478 1.00000
8 -13.8177 1.00000
9 -13.0352 1.00000
10 -11.8297 1.00000
11 -11.7582 1.00000
12 -11.2370 1.00000
13 -10.7178 1.00000
14 -10.5545 1.00000
15 -10.4934 1.00000
16 -10.3614 1.00000
17 -10.1157 1.00000
18 -9.9942 1.00000
19 -9.5594 1.00000
20 -8.2602 1.00000
21 -7.3757 1.00000
22 -7.1867 1.00000
23 -7.0353 1.00000
24 -6.6466 1.00000
25 -6.5805 1.00000
26 -6.3688 1.00022
27 -5.9690 0.99978
28 -1.2632 -0.00000
29 -0.6865 -0.00000
30 -0.4634 0.00000
31 -0.2223 0.00000
32 -0.1784 0.00000
33 -0.0932 0.00000
34 0.0782 0.00000
35 0.0937 0.00000
36 0.2495 0.00000
37 0.2863 0.00000
38 0.3194 0.00000
39 0.4179 0.00000
40 0.4545 0.00000
41 0.4613 0.00000
42 0.4732 0.00000
43 0.4877 0.00000
44 0.5205 0.00000
45 0.5558 0.00000
46 0.5844 0.00000
47 0.6048 0.00000
48 0.6515 0.00000
49 0.6630 0.00000
50 0.7034 0.00000
51 0.7153 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
19.684 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 -1.069 0.783 -0.224 0.438 -0.316 0.093
-4.790 2.601 0.731 -0.652 0.139 -0.281 0.233 -0.054
-1.069 0.731 5.168 -0.533 -0.029 -1.631 0.124 0.016
0.783 -0.652 -0.533 3.010 -0.237 0.124 -0.806 0.079
-0.224 0.139 -0.029 -0.237 5.416 0.016 0.080 -1.741
0.438 -0.281 -1.631 0.124 0.016 0.539 -0.030 -0.006
-0.316 0.233 0.124 -0.806 0.080 -0.030 0.228 -0.028
0.093 -0.054 0.016 0.079 -1.741 -0.006 -0.028 0.585
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 1462.67219 2272.59331 832.10378 33.02494 -494.71897 -376.46735
Hartree 1969.61182 2847.52949 1673.57721 5.72246 -394.91953 -303.94758
E(xc) -214.61489 -214.53586 -214.85554 0.13461 -0.22965 -0.03534
Local -3987.93275 -5690.77656 -3078.31817 -35.33406 886.38121 674.76194
n-local -88.20095 -93.68101 -99.09169 -0.43478 -4.34502 -3.61879
augment 13.46330 15.58650 16.21119 0.18777 0.82203 1.01211
Kinetic 833.17259 857.69752 864.87665 -0.72079 9.73758 9.58613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8845446 -4.6424490 -4.5524238 2.5801348 2.7276576 1.2911118
in kB -1.4532476 -0.6198355 -0.6078158 0.3444861 0.3641826 0.1723825
external PRESSURE = -0.8936330 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.413E+02 0.850E+00 0.271E+00 0.470E+01 -.313E-04 -.154E-03 0.952E-06
0.238E+02 0.350E-01 0.180E+03 -.249E+02 -.494E+01 -.181E+03 0.320E+00 0.306E+01 -.430E+00 0.246E-06 -.323E-04 -.820E-04
-.733E+02 -.214E+03 0.243E+02 0.743E+02 0.216E+03 -.240E+02 -.793E-01 0.372E+00 0.396E+00 0.812E-04 0.127E-03 0.639E-05
0.122E+03 0.172E+03 -.910E+02 -.126E+03 -.175E+03 0.951E+02 0.474E+01 0.262E+01 -.397E+01 0.191E-03 0.102E-03 -.164E-03
-.226E+03 0.100E+02 0.549E+02 0.231E+03 -.981E+01 -.586E+02 -.566E+01 -.105E+01 0.324E+01 0.112E-04 0.519E-04 -.457E-04
0.188E+03 -.132E+03 0.448E+01 -.193E+03 0.137E+03 -.617E+01 0.450E+01 -.431E+01 0.172E+01 0.299E-04 -.352E-05 -.320E-04
0.203E+02 -.108E+02 0.842E+02 -.222E+02 0.108E+02 -.893E+02 0.175E+01 -.564E+00 0.523E+01 -.795E-05 0.490E-05 -.422E-04
-.125E+02 -.744E+02 0.338E+02 0.128E+02 0.783E+02 -.360E+02 -.373E+00 -.456E+01 0.251E+01 0.946E-05 0.138E-04 -.127E-04
-.316E+02 -.462E+02 -.527E+02 0.334E+02 0.464E+02 0.575E+02 -.183E+01 -.624E-01 -.520E+01 0.171E-04 0.119E-04 0.138E-04
-.788E+01 0.779E+02 -.337E+02 0.100E+02 -.823E+02 0.354E+02 -.183E+01 0.474E+01 -.197E+01 0.216E-04 -.467E-04 0.300E-05
0.344E+02 0.241E+00 -.730E+02 -.358E+02 0.311E+01 0.775E+02 0.135E+01 -.322E+01 -.455E+01 0.141E-05 0.227E-04 0.161E-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 -.238E-04 -.151E-04 -.286E-04
-.613E+02 0.591E+02 0.622E+01 0.634E+02 -.636E+02 -.598E+01 -.249E+01 0.470E+01 0.753E-01 0.263E-05 0.778E-06 -.774E-05
-.332E+02 -.575E+01 0.728E+02 0.323E+02 0.706E+01 -.779E+02 0.682E+00 -.970E+00 0.537E+01 0.190E-05 0.137E-04 -.137E-04
-.744E+02 -.387E+02 -.206E+02 0.778E+02 0.425E+02 0.228E+02 -.383E+01 -.351E+01 -.206E+01 0.703E-06 0.157E-04 -.765E-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 -.342E-04 -.148E-04 -.818E-05
0.321E+02 -.647E+02 -.444E+02 -.323E+02 0.683E+02 0.476E+02 0.582E+00 -.402E+01 -.342E+01 0.182E-05 0.267E-04 0.147E-04
0.317E+02 -.443E+02 0.580E+02 -.309E+02 0.462E+02 -.625E+02 -.412E+00 -.215E+01 0.492E+01 0.433E-05 0.190E-04 -.407E-04
-.413E+02 0.228E+03 0.113E+03 0.615E+02 -.244E+03 -.132E+03 -.204E+02 0.160E+02 0.192E+02 0.171E-03 -.301E-04 -.724E-04
-.145E+03 0.330E+02 -.184E+03 0.142E+03 -.395E+02 0.213E+03 0.225E+01 0.676E+01 -.293E+02 0.634E-05 -.435E-04 -.926E-04
0.117E+03 -.274E+02 -.170E+03 -.118E+03 0.997E+01 0.192E+03 0.105E+01 0.175E+02 -.221E+02 0.560E-04 -.179E-03 -.474E-04
-----------------------------------------------------------------------------------------------
0.899E+01 -.355E+02 0.229E+02 -.568E-13 -.266E-13 -.284E-13 -.899E+01 0.355E+02 -.228E+02 0.510E-03 -.109E-03 -.643E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30621 10.05766 10.24835 -0.268344 0.364472 -0.544043
6.47343 11.38522 8.87525 -0.729690 -1.842882 -0.778914
6.98637 12.46587 9.40545 0.977584 2.519049 0.694927
4.95181 7.79411 11.13972 0.292152 -0.134325 0.155082
9.15378 10.07403 10.01336 -0.009298 -0.854213 -0.418413
3.86152 11.60427 10.58257 0.106885 0.371769 0.033179
6.11911 11.48068 7.84069 -0.101730 -0.464416 0.101959
7.06730 13.44605 8.86390 -0.033080 -0.713039 0.327109
7.34834 12.47766 10.45147 -0.024926 0.161384 -0.366452
5.34324 6.83033 11.53132 0.293648 0.329755 -0.308553
4.69918 8.40979 12.01135 -0.082788 0.134750 -0.039335
4.02684 7.53759 10.60764 -0.048198 0.250573 -0.333082
9.66895 9.08078 10.01065 -0.410051 0.214591 0.312220
9.00065 10.28129 8.93538 -0.178619 0.333824 0.269149
9.88994 10.78046 10.42953 -0.395477 0.251427 0.148119
2.87616 11.11370 10.56321 0.087050 -0.384319 0.166810
3.75597 12.45088 11.30917 0.410848 -0.447017 -0.258523
3.96940 12.04089 9.56148 0.447697 -0.206005 0.397878
5.93501 8.44511 10.30208 -0.169184 -0.280628 0.045343
7.93181 9.99939 10.76503 -0.735716 0.242229 0.227290
4.87679 10.65958 10.97340 0.571236 0.153019 0.168248
-----------------------------------------------------------------------------------
total drift: 0.000903 -0.021762 0.033650
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.9841540700 eV
energy without entropy= -114.9959439263 energy(sigma->0) = -114.98808402
d Force = 0.4750061E-01[-0.409E-01, 0.136E+00] d Energy = 0.4899853E-01-0.150E-02
d Force =-0.2480994E+02[-0.234E+02,-0.262E+02] d Ewald =-0.2481027E+02 0.332E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2707203E-01 (-0.7091885E+00)
number of electron 53.9999978 magnetization -0.0000001
augmentation part 2.4775835 magnetization -0.0000000
free energy = -0.115011221072E+03 energy without entropy= -0.115022929638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1277508E-01 (-0.1605475E-01)
number of electron 53.9999978 magnetization -0.0000001
augmentation part 2.4824608 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
0.8628
free energy = -0.115023996149E+03 energy without entropy= -0.115035731176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.3896440E-03 (-0.3353709E-03)
number of electron 53.9999978 magnetization -0.0000001
augmentation part 2.4808093 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5871
0.9475 2.2266
free energy = -0.115023606505E+03 energy without entropy= -0.115035336304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4817848E-03 (-0.3282726E-03)
number of electron 53.9999978 magnetization -0.0000001
augmentation part 2.4787130 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
2.1707 0.9723 0.9723
free energy = -0.115024088290E+03 energy without entropy= -0.115035827399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5447343E-05 (-0.7980640E-04)
number of electron 53.9999978 magnetization -0.0000001
augmentation part 2.4794443 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
2.4151 1.0874 1.0874 0.8095
free energy = -0.115024093737E+03 energy without entropy= -0.115035845362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5869669E-05 (-0.1153550E-04)
number of electron 53.9999978 magnetization -0.0000001
augmentation part 2.4800355 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
2.3391 0.9073 0.9073 1.0771 1.0771
free energy = -0.115024099607E+03 energy without entropy= -0.115035855321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3088875E-05 (-0.7858978E-06)
number of electron 53.9999978 magnetization -0.0000001
augmentation part 2.4800355 magnetization -0.0000001
free energy = -0.115024102695E+03 energy without entropy= -0.115035856858E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4436 2 -58.4884 3 -58.7241 4 -59.4553 5 -59.5026
6 -59.6103 7 -42.0531 8 -41.8176 9 -41.9073 10 -41.5869
11 -41.6724 12 -41.7294 13 -41.4571 14 -41.6536 15 -41.7652
16 -41.7950 17 -41.6117 18 -41.6973 19 -80.2793 20 -80.1106
21 -80.1915
E-fermi : -5.8087 XC(G=0): -0.2628 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1678 1.00000
2 -24.5050 1.00000
3 -24.3711 1.00000
4 -19.0149 1.00000
5 -17.0478 1.00000
6 -16.6091 1.00000
7 -16.4489 1.00000
8 -13.8335 1.00000
9 -13.0456 1.00000
10 -11.8241 1.00000
11 -11.7855 1.00000
12 -11.2641 1.00000
13 -10.7231 1.00000
14 -10.5561 1.00000
15 -10.4901 1.00000
16 -10.3625 1.00000
17 -10.1028 1.00000
18 -10.0112 1.00000
19 -9.5342 1.00000
20 -8.2808 1.00000
21 -7.3994 1.00000
22 -7.1962 1.00000
23 -7.0424 1.00000
24 -6.6345 1.00000
25 -6.5664 1.00000
26 -6.3852 1.00018
27 -5.9770 0.99982
28 -1.2963 -0.00000
29 -0.6375 -0.00000
30 -0.4582 0.00000
31 -0.2148 0.00000
32 -0.1783 0.00000
33 -0.0858 0.00000
34 0.0827 0.00000
35 0.1006 0.00000
36 0.2421 0.00000
37 0.2809 0.00000
38 0.3119 0.00000
39 0.4140 0.00000
40 0.4508 0.00000
41 0.4590 0.00000
42 0.4710 0.00000
43 0.4892 0.00000
44 0.5171 0.00000
45 0.5475 0.00000
46 0.5878 0.00000
47 0.6018 0.00000
48 0.6437 0.00000
49 0.6746 0.00000
50 0.6940 0.00000
51 0.7128 0.00000
52 0.7565 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1678 1.00000
2 -24.5050 1.00000
3 -24.3711 1.00000
4 -19.0149 1.00000
5 -17.0478 1.00000
6 -16.6091 1.00000
7 -16.4489 1.00000
8 -13.8335 1.00000
9 -13.0456 1.00000
10 -11.8241 1.00000
11 -11.7855 1.00000
12 -11.2641 1.00000
13 -10.7231 1.00000
14 -10.5561 1.00000
15 -10.4901 1.00000
16 -10.3625 1.00000
17 -10.1028 1.00000
18 -10.0112 1.00000
19 -9.5342 1.00000
20 -8.2808 1.00000
21 -7.3994 1.00000
22 -7.1962 1.00000
23 -7.0424 1.00000
24 -6.6345 1.00000
25 -6.5664 1.00000
26 -6.3852 1.00018
27 -5.9770 0.99982
28 -1.2963 -0.00000
29 -0.6375 -0.00000
30 -0.4583 0.00000
31 -0.2148 0.00000
32 -0.1783 0.00000
33 -0.0858 0.00000
34 0.0827 0.00000
35 0.1006 0.00000
36 0.2421 0.00000
37 0.2809 0.00000
38 0.3119 0.00000
39 0.4140 0.00000
40 0.4508 0.00000
41 0.4590 0.00000
42 0.4709 0.00000
43 0.4891 0.00000
44 0.5171 0.00000
45 0.5475 0.00000
46 0.5877 0.00000
47 0.6018 0.00000
48 0.6436 0.00000
49 0.6746 0.00000
50 0.6940 0.00000
51 0.7127 0.00000
52 0.7564 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.004 0.016 0.003 -0.007 0.030 0.006
27.471 38.344 -0.005 0.022 0.004 -0.009 0.042 0.008
-0.004 -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
-0.007 -0.009 8.118 0.006 0.001 15.157 0.011 0.002
0.030 0.042 0.006 8.121 0.001 0.011 15.162 0.001
0.006 0.008 0.001 0.001 8.113 0.002 0.001 15.148
pseudopotential strength for first ion, spin component: 2
19.684 27.471 -0.004 0.016 0.003 -0.007 0.030 0.006
27.471 38.344 -0.005 0.022 0.004 -0.009 0.042 0.008
-0.004 -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
-0.007 -0.009 8.118 0.006 0.001 15.157 0.011 0.002
0.030 0.042 0.006 8.121 0.001 0.011 15.162 0.001
0.006 0.008 0.001 0.001 8.113 0.002 0.001 15.148
total augmentation occupancy for first ion, spin component: 1
9.639 -4.838 -1.128 0.790 -0.266 0.461 -0.320 0.109
-4.838 2.627 0.766 -0.656 0.164 -0.295 0.234 -0.063
-1.128 0.766 5.271 -0.506 0.005 -1.671 0.114 0.003
0.790 -0.656 -0.506 3.051 -0.235 0.113 -0.820 0.079
-0.266 0.164 0.005 -0.235 5.377 0.003 0.080 -1.726
0.461 -0.295 -1.671 0.113 0.003 0.554 -0.026 -0.001
-0.320 0.234 0.114 -0.820 0.080 -0.026 0.233 -0.028
0.109 -0.063 0.003 0.079 -1.726 -0.001 -0.028 0.579
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 1456.85730 2271.23199 844.02050 33.77706 -489.28241 -373.28197
Hartree 1966.34359 2846.01937 1682.73533 5.76568 -390.07494 -301.37585
E(xc) -214.62700 -214.55214 -214.85361 0.13372 -0.22945 -0.03459
Local -3979.01847 -5688.15690 -3099.13663 -36.17898 875.81264 668.99062
n-local -88.24186 -93.55260 -99.05151 -0.40481 -4.30811 -3.59067
augment 13.48712 15.61160 16.20221 0.18982 0.81932 1.00023
Kinetic 833.27661 857.62243 864.69297 -0.75993 9.77635 9.49653
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9785682 -4.8321094 -4.4465808 2.5225512 2.5134101 1.2042990
in kB -1.4658011 -0.6451580 -0.5936842 0.3367979 0.3355774 0.1607917
external PRESSURE = -0.9015478 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.123E+02 -.985E+01 0.372E+02 0.111E+02 0.991E+01 -.424E+02 0.106E+01 0.552E+00 0.467E+01 -.250E-02 -.129E-01 -.991E-03
0.241E+02 -.163E-01 0.181E+03 -.250E+02 -.465E+01 -.181E+03 0.430E+00 0.316E+01 -.347E+00 -.267E-02 -.656E-02 -.273E-02
-.730E+02 -.213E+03 0.257E+02 0.740E+02 0.215E+03 -.255E+02 -.158E+00 0.220E+00 0.282E+00 0.218E-03 -.193E-02 -.369E-02
0.121E+03 0.173E+03 -.908E+02 -.126E+03 -.176E+03 0.951E+02 0.473E+01 0.263E+01 -.402E+01 0.251E-02 -.489E-02 -.543E-02
-.226E+03 0.112E+02 0.548E+02 0.232E+03 -.111E+02 -.585E+02 -.565E+01 -.104E+01 0.323E+01 -.454E-02 -.609E-02 0.203E-02
0.190E+03 -.132E+03 0.476E+01 -.194E+03 0.137E+03 -.648E+01 0.454E+01 -.424E+01 0.174E+01 0.141E-02 -.768E-02 -.330E-03
0.203E+02 -.109E+02 0.844E+02 -.222E+02 0.111E+02 -.898E+02 0.174E+01 -.603E+00 0.530E+01 -.737E-04 -.102E-02 0.193E-03
-.127E+02 -.744E+02 0.342E+02 0.131E+02 0.784E+02 -.364E+02 -.392E+00 -.458E+01 0.255E+01 0.190E-03 0.256E-04 -.719E-03
-.316E+02 -.462E+02 -.527E+02 0.334E+02 0.464E+02 0.577E+02 -.183E+01 -.789E-02 -.527E+01 0.271E-03 -.488E-03 -.109E-02
-.802E+01 0.779E+02 -.334E+02 0.101E+02 -.822E+02 0.350E+02 -.182E+01 0.472E+01 -.195E+01 0.405E-03 -.421E-03 -.107E-02
0.343E+02 0.535E+00 -.730E+02 -.358E+02 0.278E+01 0.775E+02 0.134E+01 -.320E+01 -.456E+01 0.273E-03 -.157E-02 -.115E-02
0.712E+02 0.423E+02 0.218E+02 -.760E+02 -.434E+02 -.247E+02 0.477E+01 0.141E+01 0.261E+01 0.782E-03 -.792E-03 -.739E-03
-.608E+02 0.593E+02 0.610E+01 0.628E+02 -.637E+02 -.585E+01 -.243E+01 0.469E+01 0.697E-01 -.104E-02 -.150E-02 0.226E-03
-.331E+02 -.537E+01 0.728E+02 0.322E+02 0.665E+01 -.779E+02 0.707E+00 -.945E+00 0.536E+01 -.676E-03 -.120E-02 -.909E-04
-.748E+02 -.384E+02 -.201E+02 0.782E+02 0.421E+02 0.223E+02 -.388E+01 -.349E+01 -.202E+01 -.193E-03 -.744E-03 0.172E-03
0.860E+02 0.114E+02 0.140E+01 -.910E+02 -.142E+02 -.135E+01 0.502E+01 0.245E+01 0.134E+00 -.277E-04 -.178E-02 -.288E-03
0.325E+02 -.648E+02 -.440E+02 -.327E+02 0.683E+02 0.470E+02 0.607E+00 -.402E+01 -.337E+01 -.277E-03 -.811E-03 -.163E-03
0.320E+02 -.441E+02 0.580E+02 -.312E+02 0.460E+02 -.625E+02 -.397E+00 -.213E+01 0.490E+01 -.264E-04 -.115E-02 -.534E-03
-.402E+02 0.228E+03 0.115E+03 0.600E+02 -.244E+03 -.135E+03 -.200E+02 0.159E+02 0.195E+02 -.367E-02 0.149E-02 -.107E-01
-.145E+03 0.306E+02 -.186E+03 0.142E+03 -.362E+02 0.216E+03 0.227E+01 0.587E+01 -.296E+02 -.606E-02 -.297E-03 0.574E-02
0.115E+03 -.291E+02 -.174E+03 -.115E+03 0.124E+02 0.196E+03 0.535E+00 0.168E+02 -.228E+02 0.115E-01 -.496E-02 0.683E-02
-----------------------------------------------------------------------------------------------
0.883E+01 -.342E+02 0.236E+02 0.426E-13 0.639E-13 0.284E-13 -.882E+01 0.342E+02 -.236E+02 -.423E-02 -.553E-01 -.145E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30395 10.05811 10.24709 -0.184811 0.599645 -0.487712
6.46715 11.38007 8.86969 -0.511611 -1.517355 -0.517592
6.98489 12.46503 9.40207 0.786093 2.102612 0.476442
4.95671 7.79692 11.13173 0.231221 -0.222809 0.216629
9.14914 10.07497 10.02074 -0.006303 -0.950138 -0.457216
3.86592 11.60417 10.58799 0.067463 0.440010 0.016428
6.11895 11.48029 7.83818 -0.155984 -0.475492 -0.030545
7.06917 13.44045 8.85780 -0.030130 -0.651101 0.316570
7.34209 12.46827 10.44580 0.021187 0.206464 -0.270918
5.35030 6.83036 11.52122 0.291231 0.400414 -0.326347
4.70525 8.41117 12.00573 -0.080127 0.114168 -0.055471
4.02844 7.53423 10.60504 -0.006424 0.283040 -0.325891
9.65707 9.07496 10.01919 -0.432797 0.284049 0.313432
8.99124 10.27785 8.94199 -0.155438 0.335233 0.284089
9.89387 10.77667 10.42909 -0.399432 0.260023 0.159456
2.88431 11.10527 10.56825 0.092217 -0.365419 0.177610
3.75340 12.45728 11.30941 0.408233 -0.500553 -0.287278
3.97149 12.03786 9.56384 0.450072 -0.221584 0.429500
5.93174 8.45393 10.29257 -0.197940 -0.453590 0.007800
7.92893 10.01490 10.77653 -0.786939 0.225044 0.202999
4.88780 10.67258 10.98704 0.600221 0.107338 0.158016
-----------------------------------------------------------------------------------
total drift: 0.002105 -0.028750 0.020769
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.0241026955 eV
energy without entropy= -115.0358568581 energy(sigma->0) = -115.02802075
d Force = 0.4002666E-01[ 0.358E-01, 0.443E-01] d Energy = 0.3994863E-01 0.780E-04
d Force =-0.4740603E+01[-0.461E+01,-0.487E+01] d Ewald =-0.4740565E+01-0.381E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.039949 1 .order -0.040027 -0.044253 -0.035800
(g-gl).g = 0.953E+00 g.g = 0.889E+00 gl.gl = 0.380E+00
g(Force) = 0.889E+00 g(Stress)= 0.000E+00 ortho =-0.708E-01
gamma = 2.51023
trial = 0.06218
opt step = 0.24870 (harmonic = 0.32550) maximal distance =0.06206154
next E = -115.099990 (d E = -0.11584)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6183455E-01 (-0.6346644E+01)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4711440 magnetization -0.0000000
free energy = -0.114962265053E+03 energy without entropy= -0.114973893672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1363063E+00 (-0.1676450E+00)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4949905 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7873
0.7873
free energy = -0.115098571356E+03 energy without entropy= -0.115110242852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.8199194E-02 (-0.3944944E-02)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4867937 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
0.9218 2.1562
free energy = -0.115090372162E+03 energy without entropy= -0.115102027869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1886565E-02 (-0.4911477E-02)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4743619 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
2.0778 0.9129 0.9129
free energy = -0.115092258726E+03 energy without entropy= -0.115103916256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5772284E-03 (-0.1088809E-02)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4782386 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
2.3857 1.0510 1.0510 0.7976
free energy = -0.115091681498E+03 energy without entropy= -0.115103357183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9568750E-04 (-0.2359312E-03)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4813796 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.3116 0.9156 0.9156 1.0218 1.0218
free energy = -0.115091777186E+03 energy without entropy= -0.115103463537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3311460E-04 (-0.1500725E-04)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4808197 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
2.4692 1.7460 1.0696 1.0696 1.0849 0.7900
free energy = -0.115091810300E+03 energy without entropy= -0.115103495348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1050348E-03 (-0.7200126E-05)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4806873 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
2.5691 1.9466 1.0083 1.0083 1.0156 0.8288 0.8288
free energy = -0.115091915335E+03 energy without entropy= -0.115103602612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5444585E-04 (-0.1970747E-05)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4808234 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
2.5630 1.9804 1.0317 1.0317 1.1176 1.1176 0.8027 0.8027
free energy = -0.115091969781E+03 energy without entropy= -0.115103659471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1154689E-03 (-0.3424019E-05)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4811345 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
2.9333 2.5180 1.0192 1.0192 1.4105 1.4105 0.7852 0.9157 0.9157
free energy = -0.115092085250E+03 energy without entropy= -0.115103777932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1202261E-03 (-0.1114459E-05)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4811739 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
3.7899 2.5483 1.8548 1.0304 1.0304 1.0810 1.0810 1.0387 0.8004 0.8004
free energy = -0.115092205476E+03 energy without entropy= -0.115103900243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5727355E-04 (-0.1027652E-05)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4811199 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
4.0879 2.5464 1.8318 1.0520 1.0520 1.1074 1.1074 1.0510 0.7384 0.6883
0.6883
free energy = -0.115092262749E+03 energy without entropy= -0.115103957919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3449074E-04 (-0.4447933E-06)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4810303 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
4.5645 2.5452 1.9741 1.3138 1.3138 1.0333 1.0333 1.0316 1.0316 0.8202
0.8471 0.8471
free energy = -0.115092297240E+03 energy without entropy= -0.115103992108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3847570E-04 (-0.3222747E-06)
number of electron 54.0000025 magnetization -0.0000000
augmentation part 2.4809819 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
5.2988 2.5973 2.0139 1.5937 1.3171 1.3171 1.0582 1.0582 1.1235 0.8069
0.8069 0.7796 0.7796
free energy = -0.115092335716E+03 energy without entropy= -0.115104030374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2736324E-04 (-0.1660056E-06)
number of electron 54.0000025 magnetization -0.0000001
augmentation part 2.4809644 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6396
6.2596 2.6153 2.2907 1.8087 1.2669 1.2669 1.0476 1.0476 1.0681 0.9756
0.9756 0.8025 0.8025 0.7269
free energy = -0.115092363079E+03 energy without entropy= -0.115104057745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1304673E-04 (-0.6692066E-07)
number of electron 54.0000025 magnetization -0.0000001
augmentation part 2.4809773 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6430
6.6094 2.6376 2.4150 1.6073 1.6073 1.0388 1.0388 1.2958 1.2958 1.0273
1.0273 0.7938 0.7938 0.7882 0.6685
free energy = -0.115092376126E+03 energy without entropy= -0.115104071077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1025678E-04 (-0.6197408E-07)
number of electron 54.0000025 magnetization -0.0000002
augmentation part 2.4810027 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7131
7.0547 3.4027 2.4986 1.8215 1.5709 1.5709 1.0404 1.0404 1.1148 1.1148
1.0566 1.0566 0.8324 0.8324 0.7938 0.6088
free energy = -0.115092386383E+03 energy without entropy= -0.115104081496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9174171E-05 (-0.3243575E-07)
number of electron 54.0000025 magnetization -0.0000002
augmentation part 2.4810027 magnetization 0.0000003
free energy = -0.115092395557E+03 energy without entropy= -0.115104090585E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4297 2 -58.4803 3 -58.7090 4 -59.5719 5 -59.4975
6 -59.6002 7 -42.1522 8 -41.8885 9 -41.9646 10 -41.6083
11 -41.7288 12 -41.7707 13 -41.3728 14 -41.6220 15 -41.7654
16 -41.7508 17 -41.5269 18 -41.6351 19 -80.4569 20 -80.0860
21 -80.1694
E-fermi : -5.8337 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 -25.3189 1.00000
2 -24.4822 1.00000
3 -24.4639 1.00000
4 -18.9369 1.00000
5 -17.0697 1.00000
6 -16.6007 1.00000
7 -16.4260 1.00000
8 -13.8780 1.00000
9 -13.0821 1.00000
10 -11.8976 1.00000
11 -11.7899 1.00000
12 -11.3316 1.00000
13 -10.7607 1.00000
14 -10.5636 1.00000
15 -10.4866 1.00000
16 -10.3484 1.00000
17 -10.0719 1.00000
18 -10.0527 1.00000
19 -9.4496 1.00000
20 -8.3405 1.00000
21 -7.4990 1.00000
22 -7.2737 1.00000
23 -7.0255 1.00000
24 -6.6065 1.00000
25 -6.5275 1.00001
26 -6.4311 1.00010
27 -6.0020 0.99989
28 -1.3935 -0.00000
29 -0.5328 -0.00000
30 -0.4506 0.00000
31 -0.2252 0.00000
32 -0.1554 0.00000
33 -0.0870 0.00000
34 0.0901 0.00000
35 0.1016 0.00000
36 0.2550 0.00000
37 0.2884 0.00000
38 0.3167 0.00000
39 0.4169 0.00000
40 0.4578 0.00000
41 0.4658 0.00000
42 0.4757 0.00000
43 0.4888 0.00000
44 0.5219 0.00000
45 0.5556 0.00000
46 0.5939 0.00000
47 0.6097 0.00000
48 0.6510 0.00000
49 0.6629 0.00000
50 0.7044 0.00000
51 0.7162 0.00000
52 0.7682 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3189 1.00000
2 -24.4822 1.00000
3 -24.4639 1.00000
4 -18.9369 1.00000
5 -17.0697 1.00000
6 -16.6007 1.00000
7 -16.4260 1.00000
8 -13.8780 1.00000
9 -13.0821 1.00000
10 -11.8976 1.00000
11 -11.7899 1.00000
12 -11.3316 1.00000
13 -10.7607 1.00000
14 -10.5636 1.00000
15 -10.4866 1.00000
16 -10.3484 1.00000
17 -10.0719 1.00000
18 -10.0527 1.00000
19 -9.4496 1.00000
20 -8.3405 1.00000
21 -7.4990 1.00000
22 -7.2737 1.00000
23 -7.0255 1.00000
24 -6.6065 1.00000
25 -6.5275 1.00001
26 -6.4311 1.00010
27 -6.0020 0.99989
28 -1.3935 -0.00000
29 -0.5328 -0.00000
30 -0.4506 0.00000
31 -0.2252 0.00000
32 -0.1554 0.00000
33 -0.0870 0.00000
34 0.0901 0.00000
35 0.1016 0.00000
36 0.2550 0.00000
37 0.2884 0.00000
38 0.3168 0.00000
39 0.4169 0.00000
40 0.4578 0.00000
41 0.4658 0.00000
42 0.4757 0.00000
43 0.4888 0.00000
44 0.5219 0.00000
45 0.5556 0.00000
46 0.5940 0.00000
47 0.6097 0.00000
48 0.6510 0.00000
49 0.6629 0.00000
50 0.7044 0.00000
51 0.7162 0.00000
52 0.7682 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.686 27.474 -0.005 0.015 0.003 -0.010 0.028 0.006
27.474 38.347 -0.007 0.021 0.005 -0.014 0.039 0.009
-0.005 -0.007 4.353 0.003 0.001 8.122 0.006 0.002
0.015 0.021 0.003 4.353 0.000 0.006 8.122 0.000
0.003 0.005 0.001 0.000 4.349 0.002 0.000 8.115
-0.010 -0.014 8.122 0.006 0.002 15.164 0.011 0.003
0.028 0.039 0.006 8.122 0.000 0.011 15.165 0.001
0.006 0.009 0.002 0.000 8.115 0.003 0.001 15.151
pseudopotential strength for first ion, spin component: 2
19.686 27.474 -0.005 0.015 0.003 -0.010 0.028 0.006
27.474 38.347 -0.007 0.021 0.005 -0.014 0.039 0.009
-0.005 -0.007 4.353 0.003 0.001 8.122 0.006 0.002
0.015 0.021 0.003 4.353 0.000 0.006 8.122 0.000
0.003 0.005 0.001 0.000 4.349 0.002 0.000 8.115
-0.010 -0.014 8.122 0.006 0.002 15.164 0.011 0.003
0.028 0.039 0.006 8.122 0.000 0.011 15.165 0.001
0.006 0.009 0.002 0.000 8.115 0.003 0.001 15.151
total augmentation occupancy for first ion, spin component: 1
9.869 -4.972 -1.333 0.791 -0.393 0.540 -0.322 0.158
-4.972 2.702 0.886 -0.654 0.237 -0.341 0.235 -0.091
-1.333 0.886 5.588 -0.420 0.117 -1.793 0.080 -0.039
0.791 -0.654 -0.420 3.166 -0.226 0.080 -0.861 0.076
-0.393 0.237 0.117 -0.226 5.234 -0.040 0.077 -1.669
0.540 -0.341 -1.793 0.080 -0.040 0.600 -0.013 0.015
-0.322 0.235 0.080 -0.861 0.077 -0.013 0.247 -0.027
0.158 -0.091 -0.039 0.076 -1.669 0.015 -0.027 0.557
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 1437.60485 2266.95173 880.25353 36.58455 -472.20781 -362.93518
Hartree 1955.56463 2840.85302 1710.43944 6.09542 -375.09588 -293.18905
E(xc) -214.63046 -214.56887 -214.81741 0.13129 -0.22891 -0.03160
Local -3949.62143 -5679.31570 -3162.30511 -39.40271 842.96312 650.46505
n-local -88.33733 -93.04193 -98.83503 -0.30075 -4.16994 -3.49915
augment 13.55031 15.66740 16.16044 0.19071 0.80014 0.96121
Kinetic 833.60175 857.18413 864.06061 -0.92708 9.81507 9.19838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3235306 -5.3260802 -4.0993710 2.3714253 1.8757919 0.9696543
in kB -1.5118587 -0.7111104 -0.5473266 0.3166203 0.2504459 0.1294632
external PRESSURE = -0.9234319 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.136E+02 -.868E+01 0.404E+02 0.120E+02 0.859E+01 -.452E+02 0.169E+01 0.148E+01 0.458E+01 0.363E-04 0.204E-03 -.978E-04
0.250E+02 -.689E-01 0.182E+03 -.256E+02 -.396E+01 -.182E+03 0.747E+00 0.341E+01 -.867E-01 0.557E-04 0.110E-03 0.167E-04
-.723E+02 -.212E+03 0.298E+02 0.730E+02 0.213E+03 -.299E+02 -.391E+00 -.222E+00 -.654E-01 -.304E-04 -.876E-04 -.678E-04
0.120E+03 0.176E+03 -.902E+02 -.125E+03 -.179E+03 0.948E+02 0.470E+01 0.266E+01 -.418E+01 -.162E-03 -.146E-03 0.127E-03
-.227E+03 0.148E+02 0.543E+02 0.233E+03 -.150E+02 -.581E+02 -.560E+01 -.100E+01 0.321E+01 -.449E-05 0.393E-04 -.800E-04
0.193E+03 -.131E+03 0.550E+01 -.198E+03 0.135E+03 -.733E+01 0.466E+01 -.402E+01 0.181E+01 0.329E-04 -.934E-06 -.700E-04
0.199E+02 -.115E+02 0.853E+02 -.220E+02 0.117E+02 -.912E+02 0.172E+01 -.728E+00 0.551E+01 0.161E-04 0.808E-05 0.245E-04
-.134E+02 -.744E+02 0.352E+02 0.138E+02 0.786E+02 -.376E+02 -.452E+00 -.464E+01 0.267E+01 -.472E-05 -.482E-04 0.448E-05
-.315E+02 -.463E+02 -.525E+02 0.334E+02 0.464E+02 0.580E+02 -.183E+01 0.164E+00 -.546E+01 -.172E-04 -.114E-04 -.520E-04
-.844E+01 0.778E+02 -.325E+02 0.105E+02 -.818E+02 0.340E+02 -.178E+01 0.464E+01 -.187E+01 -.654E-05 -.661E-04 0.174E-04
0.341E+02 0.140E+01 -.730E+02 -.355E+02 0.180E+01 0.774E+02 0.132E+01 -.315E+01 -.456E+01 -.194E-04 -.568E-05 0.200E-04
0.709E+02 0.429E+02 0.208E+02 -.756E+02 -.441E+02 -.236E+02 0.473E+01 0.150E+01 0.246E+01 -.389E-04 -.369E-04 -.651E-05
-.594E+02 0.601E+02 0.573E+01 0.612E+02 -.642E+02 -.546E+01 -.226E+01 0.464E+01 0.548E-01 -.128E-04 0.208E-04 -.109E-04
-.329E+02 -.421E+01 0.728E+02 0.320E+02 0.542E+01 -.778E+02 0.781E+00 -.872E+00 0.533E+01 -.582E-05 0.804E-05 0.157E-04
-.759E+02 -.372E+02 -.187E+02 0.795E+02 0.409E+02 0.208E+02 -.401E+01 -.341E+01 -.190E+01 -.296E-04 -.127E-04 -.265E-04
0.857E+02 0.129E+02 0.139E+01 -.905E+02 -.158E+02 -.133E+01 0.493E+01 0.256E+01 0.145E+00 0.536E-04 0.216E-04 -.954E-05
0.336E+02 -.651E+02 -.426E+02 -.339E+02 0.684E+02 0.454E+02 0.680E+00 -.401E+01 -.321E+01 0.174E-04 -.529E-04 -.528E-04
0.328E+02 -.433E+02 0.581E+02 -.320E+02 0.451E+02 -.624E+02 -.352E+00 -.206E+01 0.487E+01 0.124E-04 -.236E-04 0.399E-04
-.368E+02 0.228E+03 0.121E+03 0.554E+02 -.245E+03 -.142E+03 -.189E+02 0.156E+02 0.203E+02 0.457E-04 0.122E-03 0.227E-04
-.145E+03 0.235E+02 -.193E+03 0.142E+03 -.265E+02 0.223E+03 0.237E+01 0.316E+01 -.307E+02 0.100E-03 -.225E-04 -.308E-03
0.109E+03 -.343E+02 -.185E+03 -.107E+03 0.197E+02 0.209E+03 -.107E+01 0.146E+02 -.247E+02 -.250E-03 0.190E-03 -.314E-03
-----------------------------------------------------------------------------------------------
0.834E+01 -.303E+02 0.257E+02 0.000E+00 -.426E-13 0.284E-13 -.835E+01 0.303E+02 -.257E+02 -.211E-03 0.209E-03 -.807E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29717 10.05946 10.24331 0.069984 1.397833 -0.290980
6.44829 11.36461 8.85301 0.104154 -0.620475 0.254022
6.98047 12.46253 9.39192 0.235609 0.932337 -0.142695
4.97141 7.80534 11.10777 0.051354 -0.486595 0.399219
9.13522 10.07777 10.04291 -0.008264 -1.222872 -0.562119
3.87911 11.60389 10.60423 -0.056758 0.627961 -0.018343
6.11848 11.47913 7.83064 -0.316875 -0.504715 -0.441478
7.07477 13.42366 8.83951 -0.018092 -0.465907 0.280215
7.32333 12.44011 10.42880 0.158549 0.336425 0.019853
5.37147 6.83044 11.49092 0.285374 0.607005 -0.379809
4.72345 8.41529 11.98888 -0.070209 0.053278 -0.104024
4.03327 7.52415 10.59722 0.127490 0.384278 -0.306157
9.62142 9.05752 10.04483 -0.498217 0.498881 0.320545
8.96302 10.26752 8.96181 -0.087643 0.339291 0.332514
9.90565 10.76530 10.42778 -0.429579 0.267409 0.185687
2.90878 11.07996 10.58337 0.119052 -0.302773 0.211232
3.74569 12.47650 11.31015 0.406680 -0.676759 -0.376372
3.97774 12.02877 9.57091 0.461517 -0.269478 0.526095
5.92193 8.48037 10.26404 -0.310684 -1.040860 -0.082657
7.92030 10.06145 10.81102 -0.914499 0.163854 0.092171
4.92085 10.71156 11.02796 0.691058 -0.018118 0.083079
-----------------------------------------------------------------------------------
total drift: -0.003159 -0.032655 -0.005604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.0923955568 eV
energy without entropy= -115.1040905850 energy(sigma->0) = -115.09629390
d Force = 0.6789414E-01[ 0.284E-01, 0.107E+00] d Energy = 0.6829286E-01-0.399E-03
d Force =-0.1270229E+02[-0.116E+02,-0.138E+02] d Ewald =-0.1270021E+02-0.208E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9811051E-02 (-0.8222374E+00)
number of electron 54.0000004 magnetization -0.0000002
augmentation part 2.4777621 magnetization -0.0000001
free energy = -0.115082575332E+03 energy without entropy= -0.115094234575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1454906E-01 (-0.1873098E-01)
number of electron 54.0000004 magnetization -0.0000002
augmentation part 2.4835573 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8665
0.8665
free energy = -0.115097124392E+03 energy without entropy= -0.115108802260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4491923E-03 (-0.3878388E-03)
number of electron 54.0000004 magnetization -0.0000002
augmentation part 2.4817716 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6086
0.9469 2.2704
free energy = -0.115096675200E+03 energy without entropy= -0.115108348431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5600764E-03 (-0.4303226E-03)
number of electron 54.0000004 magnetization -0.0000001
augmentation part 2.4790605 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
2.2085 0.9141 0.9141
free energy = -0.115097235276E+03 energy without entropy= -0.115108908692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6962275E-05 (-0.1011567E-03)
number of electron 54.0000004 magnetization -0.0000001
augmentation part 2.4798522 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
2.4137 1.0573 1.0573 0.8082
free energy = -0.115097228314E+03 energy without entropy= -0.115108907941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2709724E-05 (-0.1856517E-04)
number of electron 54.0000004 magnetization -0.0000001
augmentation part 2.4807143 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
2.3336 0.9114 0.9114 1.0408 1.0408
free energy = -0.115097225604E+03 energy without entropy= -0.115108908098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4627480E-05 (-0.1191849E-05)
number of electron 54.0000004 magnetization -0.0000001
augmentation part 2.4807143 magnetization -0.0000002
free energy = -0.115097230232E+03 energy without entropy= -0.115108912224E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4234 2 -58.4789 3 -58.7059 4 -59.6091 5 -59.4964
6 -59.5979 7 -42.1902 8 -41.9163 9 -41.9873 10 -41.6085
11 -41.7424 12 -41.7764 13 -41.3424 14 -41.6112 15 -41.7640
16 -41.7361 17 -41.4982 18 -41.6152 19 -80.5169 20 -80.0749
21 -80.1585
E-fermi : -5.8377 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 -25.3764 1.00000
2 -24.4892 1.00000
3 -24.4642 1.00000
4 -18.9115 1.00000
5 -17.0793 1.00000
6 -16.5970 1.00000
7 -16.4072 1.00000
8 -13.8947 1.00000
9 -13.0950 1.00000
10 -11.9338 1.00000
11 -11.7793 1.00000
12 -11.3467 1.00000
13 -10.7759 1.00000
14 -10.5660 1.00000
15 -10.4835 1.00000
16 -10.3348 1.00000
17 -10.0828 1.00000
18 -10.0364 1.00000
19 -9.4183 1.00000
20 -8.3618 1.00000
21 -7.5354 1.00000
22 -7.3052 1.00000
23 -7.0109 1.00000
24 -6.5980 1.00000
25 -6.5165 1.00001
26 -6.4428 1.00008
27 -6.0060 0.99991
28 -1.4292 -0.00000
29 -0.5037 0.00000
30 -0.4349 0.00000
31 -0.2206 0.00000
32 -0.1564 0.00000
33 -0.0790 0.00000
34 0.0822 0.00000
35 0.1189 0.00000
36 0.2448 0.00000
37 0.2806 0.00000
38 0.3087 0.00000
39 0.4150 0.00000
40 0.4528 0.00000
41 0.4597 0.00000
42 0.4726 0.00000
43 0.4864 0.00000
44 0.5174 0.00000
45 0.5448 0.00000
46 0.5889 0.00000
47 0.6090 0.00000
48 0.6381 0.00000
49 0.6727 0.00000
50 0.6951 0.00000
51 0.7127 0.00000
52 0.7677 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3764 1.00000
2 -24.4892 1.00000
3 -24.4642 1.00000
4 -18.9115 1.00000
5 -17.0793 1.00000
6 -16.5970 1.00000
7 -16.4072 1.00000
8 -13.8947 1.00000
9 -13.0950 1.00000
10 -11.9338 1.00000
11 -11.7793 1.00000
12 -11.3467 1.00000
13 -10.7759 1.00000
14 -10.5660 1.00000
15 -10.4835 1.00000
16 -10.3348 1.00000
17 -10.0828 1.00000
18 -10.0364 1.00000
19 -9.4183 1.00000
20 -8.3618 1.00000
21 -7.5354 1.00000
22 -7.3052 1.00000
23 -7.0109 1.00000
24 -6.5980 1.00000
25 -6.5165 1.00001
26 -6.4428 1.00008
27 -6.0060 0.99991
28 -1.4292 -0.00000
29 -0.5038 0.00000
30 -0.4350 0.00000
31 -0.2206 0.00000
32 -0.1564 0.00000
33 -0.0790 0.00000
34 0.0822 0.00000
35 0.1189 0.00000
36 0.2448 0.00000
37 0.2807 0.00000
38 0.3087 0.00000
39 0.4150 0.00000
40 0.4529 0.00000
41 0.4597 0.00000
42 0.4727 0.00000
43 0.4865 0.00000
44 0.5174 0.00000
45 0.5448 0.00000
46 0.5889 0.00000
47 0.6090 0.00000
48 0.6381 0.00000
49 0.6727 0.00000
50 0.6951 0.00000
51 0.7128 0.00000
52 0.7677 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.686 27.474 -0.006 0.014 0.003 -0.011 0.027 0.006
27.474 38.348 -0.008 0.020 0.005 -0.016 0.038 0.009
-0.006 -0.008 4.354 0.003 0.001 8.123 0.006 0.002
0.014 0.020 0.003 4.354 0.000 0.006 8.123 0.000
0.003 0.005 0.001 0.000 4.350 0.002 0.000 8.116
-0.011 -0.016 8.123 0.006 0.002 15.167 0.011 0.003
0.027 0.038 0.006 8.123 0.000 0.011 15.166 0.001
0.006 0.009 0.002 0.000 8.116 0.003 0.001 15.152
pseudopotential strength for first ion, spin component: 2
19.686 27.474 -0.006 0.014 0.003 -0.011 0.027 0.006
27.474 38.348 -0.008 0.020 0.005 -0.016 0.038 0.009
-0.006 -0.008 4.354 0.003 0.001 8.123 0.006 0.002
0.014 0.020 0.003 4.354 0.000 0.006 8.123 0.000
0.003 0.005 0.001 0.000 4.350 0.002 0.000 8.116
-0.011 -0.016 8.123 0.006 0.002 15.167 0.011 0.003
0.027 0.038 0.006 8.123 0.000 0.011 15.166 0.001
0.006 0.009 0.002 0.000 8.116 0.003 0.001 15.152
total augmentation occupancy for first ion, spin component: 1
9.952 -5.021 -1.416 0.783 -0.439 0.572 -0.319 0.176
-5.021 2.730 0.936 -0.647 0.263 -0.360 0.233 -0.101
-1.416 0.936 5.705 -0.388 0.160 -1.838 0.068 -0.056
0.783 -0.647 -0.388 3.206 -0.221 0.068 -0.876 0.075
-0.439 0.263 0.160 -0.221 5.176 -0.056 0.076 -1.647
0.572 -0.360 -1.838 0.068 -0.056 0.617 -0.009 0.021
-0.319 0.233 0.068 -0.876 0.076 -0.009 0.252 -0.027
0.176 -0.101 -0.056 0.075 -1.647 0.021 -0.027 0.549
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 1430.05546 2265.35156 893.41222 37.79469 -465.81250 -358.93398
Hartree 1951.32845 2838.72195 1720.44510 6.26855 -369.55824 -290.07948
E(xc) -214.62333 -214.56684 -214.79616 0.13057 -0.22868 -0.03022
Local -3938.11304 -5675.75026 -3185.21216 -40.79638 830.76519 643.37188
n-local -88.35221 -92.81036 -98.72933 -0.25316 -4.10593 -3.46155
augment 13.57057 15.67729 16.14265 0.19034 0.79080 0.94697
Kinetic 833.71330 856.94063 863.76792 -1.00453 9.79361 9.07787
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4766506 -5.4918795 -4.0256211 2.3300780 1.6442567 0.8914977
in kB -1.5323024 -0.7332471 -0.5374799 0.3110999 0.2195326 0.1190281
external PRESSURE = -0.9343431 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.140E+02 -.836E+01 0.414E+02 0.123E+02 0.823E+01 -.461E+02 0.192E+01 0.185E+01 0.455E+01 -.279E-02 -.148E-01 -.165E-02
0.253E+02 -.435E-01 0.182E+03 -.259E+02 -.377E+01 -.182E+03 0.860E+00 0.350E+01 0.108E-01 -.285E-02 -.699E-02 -.352E-02
-.721E+02 -.212E+03 0.312E+02 0.726E+02 0.213E+03 -.314E+02 -.471E+00 -.373E+00 -.187E+00 0.315E-03 -.222E-02 -.470E-02
0.120E+03 0.177E+03 -.900E+02 -.125E+03 -.180E+03 0.947E+02 0.469E+01 0.268E+01 -.423E+01 0.260E-02 -.588E-02 -.600E-02
-.227E+03 0.161E+02 0.540E+02 0.233E+03 -.164E+02 -.578E+02 -.557E+01 -.987E+00 0.320E+01 -.451E-02 -.670E-02 0.152E-02
0.194E+03 -.130E+03 0.573E+01 -.199E+03 0.135E+03 -.759E+01 0.469E+01 -.392E+01 0.183E+01 0.154E-02 -.851E-02 -.597E-03
0.198E+02 -.117E+02 0.855E+02 -.219E+02 0.120E+02 -.917E+02 0.171E+01 -.774E+00 0.558E+01 -.288E-04 -.113E-02 0.253E-03
-.136E+02 -.744E+02 0.355E+02 0.141E+02 0.787E+02 -.380E+02 -.473E+00 -.466E+01 0.272E+01 0.217E-03 -.780E-04 -.851E-03
-.314E+02 -.463E+02 -.524E+02 0.334E+02 0.464E+02 0.580E+02 -.182E+01 0.230E+00 -.553E+01 0.315E-03 -.597E-03 -.141E-02
-.859E+01 0.777E+02 -.322E+02 0.106E+02 -.817E+02 0.336E+02 -.177E+01 0.462E+01 -.184E+01 0.310E-03 -.333E-03 -.126E-02
0.340E+02 0.171E+01 -.730E+02 -.354E+02 0.146E+01 0.774E+02 0.131E+01 -.314E+01 -.457E+01 0.304E-03 -.196E-02 -.145E-02
0.708E+02 0.432E+02 0.204E+02 -.754E+02 -.443E+02 -.232E+02 0.472E+01 0.153E+01 0.241E+01 0.103E-02 -.886E-03 -.755E-03
-.589E+02 0.603E+02 0.559E+01 0.606E+02 -.643E+02 -.532E+01 -.219E+01 0.462E+01 0.498E-01 -.109E-02 -.173E-02 0.119E-03
-.328E+02 -.379E+01 0.728E+02 0.319E+02 0.497E+01 -.778E+02 0.807E+00 -.846E+00 0.532E+01 -.708E-03 -.134E-02 -.239E-03
-.763E+02 -.368E+02 -.182E+02 0.799E+02 0.404E+02 0.202E+02 -.405E+01 -.338E+01 -.185E+01 -.102E-03 -.761E-03 0.113E-03
0.856E+02 0.134E+02 0.138E+01 -.904E+02 -.163E+02 -.131E+01 0.490E+01 0.260E+01 0.149E+00 -.791E-04 -.208E-02 -.349E-03
0.340E+02 -.651E+02 -.421E+02 -.343E+02 0.684E+02 0.448E+02 0.704E+00 -.401E+01 -.315E+01 -.322E-03 -.797E-03 -.159E-03
0.331E+02 -.431E+02 0.581E+02 -.323E+02 0.448E+02 -.624E+02 -.336E+00 -.203E+01 0.485E+01 0.261E-04 -.125E-02 -.713E-03
-.355E+02 0.228E+03 0.124E+03 0.536E+02 -.245E+03 -.144E+03 -.185E+02 0.155E+02 0.206E+02 -.494E-02 0.127E-02 -.123E-01
-.145E+03 0.209E+02 -.195E+03 0.141E+03 -.230E+02 0.226E+03 0.241E+01 0.220E+01 -.310E+02 -.604E-02 -.913E-03 0.543E-02
0.107E+03 -.362E+02 -.188E+03 -.104E+03 0.224E+02 0.214E+03 -.166E+01 0.137E+02 -.253E+02 0.109E-01 -.513E-02 0.716E-02
-----------------------------------------------------------------------------------------------
0.818E+01 -.289E+02 0.264E+02 0.142E-13 0.355E-13 -.114E-12 -.817E+01 0.289E+02 -.264E+02 -.592E-02 -.628E-01 -.213E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29473 10.05995 10.24195 0.167762 1.703604 -0.211555
6.44152 11.35906 8.84702 0.317319 -0.321577 0.532559
6.97888 12.46164 9.38827 0.047124 0.538451 -0.352061
4.97669 7.80837 11.09917 -0.018090 -0.583612 0.465724
9.13022 10.07878 10.05087 -0.008592 -1.315561 -0.595948
3.88385 11.60379 10.61007 -0.104402 0.690479 -0.028784
6.11831 11.47871 7.82793 -0.374439 -0.513542 -0.595897
7.07679 13.41763 8.83294 -0.012434 -0.399331 0.265852
7.31659 12.42999 10.42269 0.207572 0.380349 0.126409
5.37908 6.83046 11.48004 0.282821 0.679918 -0.398961
4.72999 8.41677 11.98282 -0.066362 0.030646 -0.122186
4.03500 7.52052 10.59441 0.178347 0.421765 -0.298779
9.60861 9.05125 10.05404 -0.519927 0.578192 0.323722
8.95288 10.26381 8.96894 -0.063660 0.340283 0.351820
9.90988 10.76122 10.42730 -0.447181 0.262968 0.191547
2.91757 11.07087 10.58880 0.132251 -0.278284 0.223499
3.74293 12.48340 11.31041 0.407374 -0.745174 -0.409020
3.97998 12.02550 9.57345 0.466415 -0.287066 0.561352
5.91840 8.48988 10.25379 -0.360428 -1.270585 -0.113457
7.91720 10.07817 10.82341 -0.953540 0.141842 0.039603
4.93272 10.72557 11.04266 0.722071 -0.053765 0.044560
-----------------------------------------------------------------------------------
total drift: -0.001301 -0.018358 -0.010543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.0972302320 eV
energy without entropy= -115.1089122237 energy(sigma->0) = -115.10112423
d Force = 0.4940715E-02[-0.318E-03, 0.102E-01] d Energy = 0.4834675E-02 0.106E-03
d Force =-0.4009318E+01[-0.386E+01,-0.415E+01] d Ewald =-0.4009173E+01-0.145E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6627412E-01 (-0.4148320E+00)
number of electron 54.0000011 magnetization -0.0000001
augmentation part 2.4781249 magnetization -0.0000002
free energy = -0.115163499723E+03 energy without entropy= -0.115175133201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7795560E-02 (-0.1027253E-01)
number of electron 54.0000011 magnetization -0.0000001
augmentation part 2.4789751 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
0.9012
free energy = -0.115171295284E+03 energy without entropy= -0.115182927616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3477831E-03 (-0.1948394E-03)
number of electron 54.0000011 magnetization -0.0000001
augmentation part 2.4787043 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
1.0202 2.0865
free energy = -0.115170947500E+03 energy without entropy= -0.115182579497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2772345E-03 (-0.2105302E-03)
number of electron 54.0000011 magnetization -0.0000001
augmentation part 2.4775805 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
2.1958 0.9395 0.9395
free energy = -0.115171224735E+03 energy without entropy= -0.115182855881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2286826E-04 (-0.4539530E-04)
number of electron 54.0000011 magnetization -0.0000001
augmentation part 2.4779018 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
2.4456 1.1500 1.1500 0.7873
free energy = -0.115171247603E+03 energy without entropy= -0.115182878045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9160365E-05 (-0.1307596E-04)
number of electron 54.0000011 magnetization -0.0000001
augmentation part 2.4783242 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
2.3324 1.0897 1.0897 0.8752 0.8752
free energy = -0.115171256764E+03 energy without entropy= -0.115182886795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5971896E-05 (-0.1310711E-05)
number of electron 54.0000011 magnetization -0.0000001
augmentation part 2.4783242 magnetization -0.0000001
free energy = -0.115171262735E+03 energy without entropy= -0.115182892782E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4018 2 -58.4979 3 -58.7246 4 -59.5695 5 -59.5025
6 -59.6030 7 -42.1686 8 -42.0039 9 -41.9897 10 -41.6282
11 -41.7193 12 -41.7389 13 -41.4337 14 -41.6523 15 -41.7281
16 -41.7335 17 -41.5625 18 -41.6619 19 -80.4518 20 -80.0686
21 -80.1576
E-fermi : -5.8350 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 -25.3160 1.00000
2 -24.4639 1.00000
3 -24.4274 1.00000
4 -18.9124 1.00000
5 -17.0566 1.00000
6 -16.6028 1.00000
7 -16.4274 1.00000
8 -13.9224 1.00000
9 -13.0727 1.00000
10 -11.9243 1.00000
11 -11.7536 1.00000
12 -11.3354 1.00000
13 -10.7684 1.00000
14 -10.5587 1.00000
15 -10.4547 1.00000
16 -10.3484 1.00000
17 -10.0873 1.00000
18 -10.0638 1.00000
19 -9.4026 1.00000
20 -8.4085 1.00000
21 -7.5078 1.00000
22 -7.2920 1.00000
23 -7.0114 1.00000
24 -6.5932 1.00000
25 -6.5239 1.00001
26 -6.4785 1.00003
27 -6.0034 0.99997
28 -1.4786 -0.00000
29 -0.4913 0.00000
30 -0.4376 0.00000
31 -0.2286 0.00000
32 -0.1564 0.00000
33 -0.0669 0.00000
34 0.0838 0.00000
35 0.1101 0.00000
36 0.2425 0.00000
37 0.2833 0.00000
38 0.3026 0.00000
39 0.4093 0.00000
40 0.4544 0.00000
41 0.4571 0.00000
42 0.4654 0.00000
43 0.4758 0.00000
44 0.5090 0.00000
45 0.5517 0.00000
46 0.5885 0.00000
47 0.6070 0.00000
48 0.6362 0.00000
49 0.6562 0.00000
50 0.7040 0.00000
51 0.7168 0.00000
52 0.7586 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3160 1.00000
2 -24.4639 1.00000
3 -24.4274 1.00000
4 -18.9124 1.00000
5 -17.0566 1.00000
6 -16.6028 1.00000
7 -16.4274 1.00000
8 -13.9224 1.00000
9 -13.0727 1.00000
10 -11.9243 1.00000
11 -11.7536 1.00000
12 -11.3354 1.00000
13 -10.7684 1.00000
14 -10.5587 1.00000
15 -10.4547 1.00000
16 -10.3484 1.00000
17 -10.0873 1.00000
18 -10.0638 1.00000
19 -9.4026 1.00000
20 -8.4085 1.00000
21 -7.5078 1.00000
22 -7.2920 1.00000
23 -7.0114 1.00000
24 -6.5932 1.00000
25 -6.5239 1.00001
26 -6.4785 1.00003
27 -6.0034 0.99997
28 -1.4786 -0.00000
29 -0.4913 0.00000
30 -0.4376 0.00000
31 -0.2286 0.00000
32 -0.1564 0.00000
33 -0.0669 0.00000
34 0.0837 0.00000
35 0.1100 0.00000
36 0.2424 0.00000
37 0.2833 0.00000
38 0.3025 0.00000
39 0.4093 0.00000
40 0.4544 0.00000
41 0.4571 0.00000
42 0.4654 0.00000
43 0.4758 0.00000
44 0.5089 0.00000
45 0.5516 0.00000
46 0.5885 0.00000
47 0.6069 0.00000
48 0.6362 0.00000
49 0.6562 0.00000
50 0.7039 0.00000
51 0.7168 0.00000
52 0.7585 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.006 0.014 0.003 -0.011 0.026 0.006
27.471 38.343 -0.008 0.019 0.005 -0.015 0.036 0.009
-0.006 -0.008 4.353 0.003 0.001 8.122 0.006 0.001
0.014 0.019 0.003 4.353 0.000 0.006 8.123 0.000
0.003 0.005 0.001 0.000 4.349 0.001 0.000 8.115
-0.011 -0.015 8.122 0.006 0.001 15.165 0.010 0.003
0.026 0.036 0.006 8.123 0.000 0.010 15.165 0.000
0.006 0.009 0.001 0.000 8.115 0.003 0.000 15.152
pseudopotential strength for first ion, spin component: 2
19.684 27.471 -0.006 0.014 0.003 -0.011 0.026 0.006
27.471 38.343 -0.008 0.019 0.005 -0.015 0.036 0.009
-0.006 -0.008 4.353 0.003 0.001 8.122 0.006 0.001
0.014 0.019 0.003 4.353 0.000 0.006 8.123 0.000
0.003 0.005 0.001 0.000 4.349 0.001 0.000 8.115
-0.011 -0.015 8.122 0.006 0.001 15.165 0.010 0.003
0.026 0.036 0.006 8.123 0.000 0.010 15.165 0.000
0.006 0.009 0.001 0.000 8.115 0.003 0.000 15.152
total augmentation occupancy for first ion, spin component: 1
9.927 -5.001 -1.233 0.787 -0.409 0.502 -0.324 0.165
-5.001 2.715 0.828 -0.651 0.246 -0.320 0.237 -0.094
-1.233 0.828 5.599 -0.384 0.124 -1.797 0.066 -0.042
0.787 -0.651 -0.384 3.280 -0.226 0.066 -0.902 0.077
-0.409 0.246 0.124 -0.226 5.195 -0.043 0.078 -1.653
0.502 -0.320 -1.797 0.066 -0.043 0.602 -0.008 0.016
-0.324 0.237 0.066 -0.902 0.078 -0.008 0.261 -0.028
0.165 -0.094 -0.042 0.077 -1.653 0.016 -0.028 0.551
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 1422.52568 2264.31096 903.48188 35.76932 -462.28523 -357.82788
Hartree 1946.42959 2838.93475 1727.11518 6.36547 -365.87888 -288.80576
E(xc) -214.64670 -214.56261 -214.80121 0.13652 -0.22647 -0.02826
Local -3926.13392 -5674.88977 -3201.67840 -39.45053 823.27863 640.82898
n-local -88.20193 -93.06203 -98.53658 -0.42152 -4.07048 -3.47038
augment 13.56746 15.68126 16.10299 0.21759 0.78070 0.94832
Kinetic 833.92423 856.98298 863.58604 -0.64126 9.72565 9.07748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5914373 -5.6603053 -3.7859566 1.9755921 1.3239160 0.7224986
in kB -1.5476282 -0.7557344 -0.5054812 0.2637707 0.1767624 0.0964642
external PRESSURE = -0.9362812 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.132E+02 -.554E+01 0.423E+02 0.115E+02 0.573E+01 -.469E+02 0.177E+01 0.105E+01 0.455E+01 0.275E-02 0.471E-02 -.653E-02
0.252E+02 -.384E+00 0.183E+03 -.257E+02 -.325E+01 -.183E+03 0.882E+00 0.366E+01 -.820E-01 0.129E-02 0.241E-02 -.193E-02
-.718E+02 -.211E+03 0.325E+02 0.722E+02 0.212E+03 -.326E+02 -.518E+00 -.593E+00 -.161E+00 0.122E-02 0.460E-02 -.524E-02
0.120E+03 0.177E+03 -.907E+02 -.125E+03 -.180E+03 0.954E+02 0.456E+01 0.274E+01 -.427E+01 0.584E-02 0.210E-02 -.584E-02
-.226E+03 0.179E+02 0.534E+02 0.232E+03 -.181E+02 -.570E+02 -.556E+01 -.682E+00 0.328E+01 0.614E-02 -.360E-02 -.763E-02
0.194E+03 -.129E+03 0.549E+01 -.199E+03 0.133E+03 -.733E+01 0.471E+01 -.400E+01 0.183E+01 -.231E-02 0.959E-02 -.425E-02
0.197E+02 -.117E+02 0.854E+02 -.217E+02 0.119E+02 -.914E+02 0.169E+01 -.780E+00 0.552E+01 0.408E-03 0.106E-02 -.175E-03
-.138E+02 -.747E+02 0.359E+02 0.143E+02 0.792E+02 -.385E+02 -.498E+00 -.475E+01 0.279E+01 0.851E-04 0.221E-03 -.599E-03
-.314E+02 -.463E+02 -.522E+02 0.334E+02 0.464E+02 0.579E+02 -.181E+01 0.275E+00 -.553E+01 0.157E-03 0.884E-03 -.195E-02
-.893E+01 0.781E+02 -.321E+02 0.111E+02 -.822E+02 0.336E+02 -.183E+01 0.468E+01 -.184E+01 0.983E-03 -.135E-04 -.656E-03
0.340E+02 0.166E+01 -.729E+02 -.354E+02 0.150E+01 0.773E+02 0.130E+01 -.315E+01 -.455E+01 0.117E-03 0.379E-03 -.774E-03
0.709E+02 0.431E+02 0.204E+02 -.754E+02 -.442E+02 -.231E+02 0.470E+01 0.151E+01 0.241E+01 0.206E-03 0.487E-03 -.690E-03
-.589E+02 0.608E+02 0.528E+01 0.606E+02 -.651E+02 -.498E+01 -.223E+01 0.474E+01 0.221E-01 0.939E-03 0.316E-03 -.973E-03
-.327E+02 -.394E+01 0.728E+02 0.318E+02 0.515E+01 -.779E+02 0.835E+00 -.896E+00 0.536E+01 0.743E-03 0.593E-04 -.603E-03
-.761E+02 -.366E+02 -.180E+02 0.795E+02 0.400E+02 0.199E+02 -.399E+01 -.335E+01 -.181E+01 0.930E-03 -.341E-03 -.122E-02
0.854E+02 0.139E+02 0.129E+01 -.900E+02 -.168E+02 -.121E+01 0.484E+01 0.265E+01 0.142E+00 -.593E-03 0.176E-02 -.704E-03
0.343E+02 -.654E+02 -.420E+02 -.347E+02 0.688E+02 0.449E+02 0.726E+00 -.408E+01 -.319E+01 -.399E-03 0.939E-03 -.134E-02
0.332E+02 -.429E+02 0.583E+02 -.324E+02 0.446E+02 -.628E+02 -.351E+00 -.202E+01 0.491E+01 0.158E-03 0.136E-02 -.406E-03
-.351E+02 0.226E+03 0.126E+03 0.533E+02 -.242E+03 -.147E+03 -.184E+02 0.151E+02 0.210E+02 -.338E-03 -.120E-02 -.847E-02
-.146E+03 0.192E+02 -.196E+03 0.143E+03 -.206E+02 0.227E+03 0.210E+01 0.151E+01 -.312E+02 -.949E-03 0.114E-01 -.804E-02
0.106E+03 -.376E+02 -.191E+03 -.104E+03 0.245E+02 0.217E+03 -.168E+01 0.132E+02 -.258E+02 0.112E-01 0.171E-01 -.437E-02
-----------------------------------------------------------------------------------------------
0.876E+01 -.269E+02 0.266E+02 0.568E-13 0.995E-13 0.171E-12 -.880E+01 0.268E+02 -.266E+02 0.286E-01 0.542E-01 -.624E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29413 10.06953 10.23995 0.082699 1.240059 -0.067342
6.43904 11.35386 8.84620 0.384153 0.036065 0.373015
6.97814 12.46401 9.38409 -0.068167 0.079424 -0.299552
4.97987 7.80707 11.09636 -0.110650 -0.451103 0.378490
9.12706 10.07224 10.05257 -0.084406 -0.950823 -0.369214
3.88622 11.60748 10.61354 -0.068130 0.423956 -0.008338
6.11616 11.47565 7.82300 -0.333929 -0.543022 -0.461869
7.07797 13.41171 8.83031 0.001514 -0.209781 0.155876
7.31354 12.42578 10.41959 0.214344 0.420950 0.110633
5.38534 6.83418 11.47111 0.312037 0.555876 -0.328927
4.73369 8.41786 11.97839 -0.070214 0.013754 -0.097838
4.03705 7.52057 10.59104 0.181617 0.403749 -0.261894
9.59783 9.05051 10.06153 -0.459765 0.397774 0.320451
8.94623 10.26336 8.97528 -0.066768 0.315378 0.271923
9.91008 10.76012 10.42805 -0.543607 0.142697 0.135859
2.92375 11.06370 10.59339 0.183406 -0.226189 0.226372
3.74343 12.48363 11.30835 0.385084 -0.642501 -0.318740
3.98392 12.02190 9.57809 0.464559 -0.245468 0.481524
5.91425 8.48886 10.24681 -0.217219 -0.913810 -0.192754
7.91009 10.08933 10.83132 -0.784718 0.108320 -0.060237
4.94403 10.73397 11.05204 0.598160 0.044694 0.012565
-----------------------------------------------------------------------------------
total drift: -0.011406 -0.018815 -0.020586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.1712627355 eV
energy without entropy= -115.1828927819 energy(sigma->0) = -115.17513942
d Force = 0.7402070E-01[ 0.647E-01, 0.834E-01] d Energy = 0.7403250E-01-0.118E-04
d Force =-0.1499454E+01[-0.146E+01,-0.154E+01] d Ewald =-0.1499325E+01-0.130E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.074033 1 .order -0.074021 -0.083378 -0.064663
(g-gl).g = 0.328E+00 g.g = 0.740E+00 gl.gl = 0.889E+00
g(Force) = 0.740E+00 g(Stress)= 0.000E+00 ortho =-0.474E-02
gamma = 0.36868
trial = 0.11288
opt step = 0.45154 (harmonic = 0.50291) maximal distance =0.04522310
next E = -115.282958 (d E = -0.18573)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3452450E-01 (-0.3718347E+01)
number of electron 54.0000028 magnetization -0.0000001
augmentation part 2.4689028 magnetization -0.0000000
free energy = -0.115205781261E+03 energy without entropy= -0.115217388072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7919845E-01 (-0.1007559E+00)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4764864 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
0.8542
free energy = -0.115284979706E+03 energy without entropy= -0.115296585265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5708182E-02 (-0.2141486E-02)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4729389 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
0.9966 2.0682
free energy = -0.115279271524E+03 energy without entropy= -0.115290875205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4780875E-03 (-0.2586204E-02)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4672915 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
2.1495 0.9001 0.9001
free energy = -0.115279749611E+03 energy without entropy= -0.115291352420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1410577E-04 (-0.5214656E-03)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4688676 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
2.4140 1.0972 1.0972 0.7956
free energy = -0.115279735506E+03 energy without entropy= -0.115291337694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6202589E-04 (-0.1921559E-03)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4704309 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
2.3090 1.0056 1.0056 0.9119 0.9119
free energy = -0.115279797532E+03 energy without entropy= -0.115291399256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3096926E-04 (-0.1812760E-04)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4700995 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
2.4952 1.7687 1.0244 1.0244 1.0969 0.8029
free energy = -0.115279828501E+03 energy without entropy= -0.115291430368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1579270E-03 (-0.1498058E-04)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4701772 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
2.5577 1.8975 0.9703 0.9703 1.0179 0.8085 0.7575
free energy = -0.115279986428E+03 energy without entropy= -0.115291588313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7452905E-04 (-0.1596483E-05)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4700642 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
2.5883 2.0461 0.9781 0.9781 1.1298 1.1298 0.9013 0.7981
free energy = -0.115280060957E+03 energy without entropy= -0.115291662717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1375424E-03 (-0.3587631E-05)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4699838 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
2.7158 1.9828 1.0124 1.0124 1.0686 1.0686 0.9806 0.8186 0.8186
free energy = -0.115280198499E+03 energy without entropy= -0.115291800055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1057220E-03 (-0.1819029E-05)
number of electron 54.0000028 magnetization 0.0000000
augmentation part 2.4701115 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
3.6238 2.5012 1.5297 0.9857 0.9857 1.2816 1.0348 1.0348 0.7795 0.7795
free energy = -0.115280304221E+03 energy without entropy= -0.115291905745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1750352E-03 (-0.1345890E-05)
number of electron 54.0000028 magnetization 0.0000000
augmentation part 2.4701376 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
4.1756 2.5509 1.8102 1.0152 1.0152 0.9905 0.9905 1.0915 1.0915 0.8394
0.7331
free energy = -0.115280479256E+03 energy without entropy= -0.115292080718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5796554E-04 (-0.7630374E-06)
number of electron 54.0000028 magnetization 0.0000000
augmentation part 2.4700853 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
5.2143 2.5662 1.8335 1.0149 1.0149 1.2828 1.2828 1.0336 1.0336 0.8685
0.8685 0.6399
free energy = -0.115280537222E+03 energy without entropy= -0.115292138676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6587483E-04 (-0.5492366E-06)
number of electron 54.0000028 magnetization 0.0000000
augmentation part 2.4700425 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
5.9043 2.6512 2.2245 1.5228 1.5228 1.0152 1.0152 0.9928 0.9928 0.9972
0.8270 0.8270 0.6817
free energy = -0.115280603097E+03 energy without entropy= -0.115292204546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4087024E-04 (-0.2223324E-06)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4700344 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
6.7032 2.9075 2.4689 1.7581 1.0128 1.0128 1.3523 1.3523 1.0226 1.0226
1.0063 0.8433 0.8433 0.6528
free energy = -0.115280643967E+03 energy without entropy= -0.115292245419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2566530E-04 (-0.1353774E-06)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4700490 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7106
7.0469 3.1393 2.4715 1.8858 1.4921 1.4921 1.0097 1.0097 1.0145 1.0145
1.0031 0.8376 0.7863 0.7863 0.6697
free energy = -0.115280669632E+03 energy without entropy= -0.115292271081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1244386E-04 (-0.8590067E-07)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4700592 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7529
7.5072 3.5087 2.5166 1.7900 1.7900 1.6588 1.0126 1.0126 1.0445 1.0445
1.0689 0.9478 0.9478 0.8418 0.7063 0.6486
free energy = -0.115280682076E+03 energy without entropy= -0.115292283519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 18) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9106440E-05 (-0.3477013E-07)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4700592 magnetization -0.0000000
free energy = -0.115280691183E+03 energy without entropy= -0.115292292624E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3315 2 -58.5634 3 -58.7936 4 -59.4289 5 -59.5319
6 -59.6243 7 -42.1184 8 -42.2956 9 -42.0090 10 -41.6544
11 -41.6154 12 -41.5885 13 -41.7310 14 -41.7879 15 -41.6369
16 -41.7264 17 -41.7708 18 -41.8110 19 -80.2413 20 -80.0445
21 -80.1489
E-fermi : -5.7999 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 -25.1282 1.00000
2 -24.3766 1.00000
3 -24.3094 1.00000
4 -18.9278 1.00000
5 -17.0107 1.00000
6 -16.5959 1.00000
7 -16.4729 1.00000
8 -14.0229 1.00000
9 -13.0032 1.00000
10 -11.9163 1.00000
11 -11.6563 1.00000
12 -11.2831 1.00000
13 -10.7305 1.00000
14 -10.5535 1.00000
15 -10.3820 1.00000
16 -10.3566 1.00000
17 -10.1422 1.00000
18 -10.0866 1.00000
19 -9.3592 1.00000
20 -8.5528 1.00000
21 -7.4533 1.00000
22 -7.2552 1.00000
23 -6.9949 1.00000
24 -6.6064 1.00000
25 -6.5707 1.00000
26 -6.4988 1.00000
27 -5.9683 1.00000
28 -1.6378 -0.00000
29 -0.4795 -0.00000
30 -0.3967 0.00000
31 -0.2198 0.00000
32 -0.1333 0.00000
33 -0.0285 0.00000
34 0.0954 0.00000
35 0.1040 0.00000
36 0.2588 0.00000
37 0.2870 0.00000
38 0.3235 0.00000
39 0.4224 0.00000
40 0.4570 0.00000
41 0.4642 0.00000
42 0.4684 0.00000
43 0.4779 0.00000
44 0.5181 0.00000
45 0.5522 0.00000
46 0.5888 0.00000
47 0.6171 0.00000
48 0.6645 0.00000
49 0.6701 0.00000
50 0.6937 0.00000
51 0.7121 0.00000
52 0.7781 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1282 1.00000
2 -24.3766 1.00000
3 -24.3094 1.00000
4 -18.9278 1.00000
5 -17.0107 1.00000
6 -16.5959 1.00000
7 -16.4729 1.00000
8 -14.0229 1.00000
9 -13.0032 1.00000
10 -11.9163 1.00000
11 -11.6563 1.00000
12 -11.2831 1.00000
13 -10.7305 1.00000
14 -10.5535 1.00000
15 -10.3820 1.00000
16 -10.3566 1.00000
17 -10.1422 1.00000
18 -10.0866 1.00000
19 -9.3592 1.00000
20 -8.5528 1.00000
21 -7.4533 1.00000
22 -7.2552 1.00000
23 -6.9949 1.00000
24 -6.6064 1.00000
25 -6.5707 1.00000
26 -6.4988 1.00000
27 -5.9683 1.00000
28 -1.6378 -0.00000
29 -0.4795 -0.00000
30 -0.3967 0.00000
31 -0.2198 0.00000
32 -0.1333 0.00000
33 -0.0285 0.00000
34 0.0953 0.00000
35 0.1040 0.00000
36 0.2588 0.00000
37 0.2870 0.00000
38 0.3235 0.00000
39 0.4224 0.00000
40 0.4570 0.00000
41 0.4641 0.00000
42 0.4684 0.00000
43 0.4779 0.00000
44 0.5181 0.00000
45 0.5522 0.00000
46 0.5888 0.00000
47 0.6171 0.00000
48 0.6645 0.00000
49 0.6701 0.00000
50 0.6937 0.00000
51 0.7120 0.00000
52 0.7781 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.677 27.461 -0.004 0.012 0.004 -0.008 0.022 0.007
27.461 38.330 -0.006 0.016 0.005 -0.011 0.031 0.009
-0.004 -0.006 4.352 0.003 0.000 8.120 0.005 0.001
0.012 0.016 0.003 4.353 -0.000 0.005 8.122 -0.000
0.004 0.005 0.000 -0.000 4.349 0.001 -0.000 8.115
-0.008 -0.011 8.120 0.005 0.001 15.160 0.009 0.001
0.022 0.031 0.005 8.122 -0.000 0.009 15.163 -0.000
0.007 0.009 0.001 -0.000 8.115 0.001 -0.000 15.151
pseudopotential strength for first ion, spin component: 2
19.677 27.461 -0.004 0.012 0.004 -0.008 0.022 0.007
27.461 38.330 -0.006 0.016 0.005 -0.011 0.031 0.009
-0.004 -0.006 4.352 0.003 0.000 8.120 0.005 0.001
0.012 0.016 0.003 4.353 -0.000 0.005 8.122 -0.000
0.004 0.005 0.000 -0.000 4.349 0.001 -0.000 8.115
-0.008 -0.011 8.120 0.005 0.001 15.160 0.009 0.001
0.022 0.031 0.005 8.122 -0.000 0.009 15.163 -0.000
0.007 0.009 0.001 -0.000 8.115 0.001 -0.000 15.151
total augmentation occupancy for first ion, spin component: 1
9.885 -4.962 -0.709 0.795 -0.323 0.300 -0.336 0.131
-4.962 2.682 0.519 -0.659 0.195 -0.204 0.246 -0.075
-0.709 0.519 5.305 -0.383 0.022 -1.685 0.065 -0.005
0.795 -0.659 -0.383 3.520 -0.243 0.066 -0.986 0.084
-0.323 0.195 0.022 -0.243 5.244 -0.006 0.084 -1.669
0.300 -0.204 -1.685 0.066 -0.006 0.559 -0.007 0.002
-0.336 0.246 0.065 -0.986 0.084 -0.007 0.290 -0.030
0.131 -0.075 -0.005 0.084 -1.669 0.002 -0.030 0.557
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 1398.95797 2261.30020 934.10443 29.98968 -451.75895 -353.96151
Hartree 1931.33285 2839.15898 1747.13917 6.61583 -354.72492 -284.72900
E(xc) -214.71878 -214.55485 -214.82165 0.15387 -0.21978 -0.02123
Local -3888.92421 -5671.81821 -3251.50829 -35.62600 800.73751 632.45066
n-local -87.74498 -93.70974 -97.87830 -0.88448 -3.97324 -3.49085
augment 13.55190 15.67853 15.96111 0.29586 0.74719 0.94903
Kinetic 834.68875 857.07272 863.02053 0.42454 9.49693 9.03641
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9123487 -5.9282290 -3.0388430 0.9693069 0.3047537 0.2335149
in kB -1.5904746 -0.7915062 -0.4057304 0.1294168 0.0406891 0.0311777
external PRESSURE = -0.9292371 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.265E+01 0.451E+02 0.919E+01 -.151E+01 -.492E+02 0.137E+01 -.121E+01 0.454E+01 -.105E-03 -.442E-03 -.208E-03
0.250E+02 -.137E+01 0.186E+03 -.253E+02 -.172E+01 -.185E+03 0.955E+00 0.420E+01 -.380E+00 -.209E-04 -.878E-04 0.355E-04
-.708E+02 -.210E+03 0.360E+02 0.710E+02 0.210E+03 -.360E+02 -.651E+00 -.125E+01 -.717E-01 -.460E-04 -.681E-04 -.431E-05
0.120E+03 0.177E+03 -.929E+02 -.125E+03 -.180E+03 0.974E+02 0.418E+01 0.295E+01 -.439E+01 0.394E-03 0.231E-03 -.396E-03
-.223E+03 0.227E+02 0.513E+02 0.229E+03 -.228E+02 -.545E+02 -.549E+01 0.243E+00 0.351E+01 0.265E-03 -.120E-03 -.221E-03
0.194E+03 -.125E+03 0.470E+01 -.199E+03 0.129E+03 -.648E+01 0.475E+01 -.422E+01 0.182E+01 -.328E-03 0.174E-03 -.138E-03
0.195E+02 -.116E+02 0.850E+02 -.213E+02 0.118E+02 -.904E+02 0.160E+01 -.795E+00 0.535E+01 -.303E-05 -.178E-04 0.880E-05
-.144E+02 -.754E+02 0.370E+02 0.150E+02 0.809E+02 -.403E+02 -.578E+00 -.505E+01 0.301E+01 -.739E-05 -.359E-05 -.703E-09
-.314E+02 -.464E+02 -.516E+02 0.334E+02 0.465E+02 0.572E+02 -.176E+01 0.409E+00 -.552E+01 -.136E-04 -.237E-06 -.143E-04
-.998E+01 0.790E+02 -.318E+02 0.124E+02 -.838E+02 0.336E+02 -.200E+01 0.487E+01 -.184E+01 0.257E-04 0.521E-04 -.430E-04
0.340E+02 0.153E+01 -.726E+02 -.354E+02 0.163E+01 0.771E+02 0.129E+01 -.320E+01 -.451E+01 0.261E-04 -.915E-05 -.399E-04
0.710E+02 0.429E+02 0.203E+02 -.755E+02 -.440E+02 -.229E+02 0.466E+01 0.146E+01 0.241E+01 0.529E-04 0.312E-04 -.183E-04
-.587E+02 0.623E+02 0.429E+01 0.608E+02 -.676E+02 -.390E+01 -.235E+01 0.511E+01 -.736E-01 -.191E-05 0.103E-04 -.127E-04
-.326E+02 -.439E+01 0.728E+02 0.316E+02 0.568E+01 -.783E+02 0.924E+00 -.105E+01 0.545E+01 0.126E-04 -.271E-04 0.155E-04
-.756E+02 -.359E+02 -.173E+02 0.785E+02 0.390E+02 0.189E+02 -.379E+01 -.325E+01 -.170E+01 0.859E-05 -.296E-04 -.176E-04
0.846E+02 0.154E+02 0.101E+01 -.889E+02 -.182E+02 -.893E+00 0.467E+01 0.277E+01 0.122E+00 0.508E-05 0.124E-04 -.574E-05
0.353E+02 -.661E+02 -.420E+02 -.358E+02 0.701E+02 0.453E+02 0.794E+00 -.430E+01 -.333E+01 -.230E-04 -.106E-04 -.234E-04
0.335E+02 -.422E+02 0.590E+02 -.326E+02 0.441E+02 -.639E+02 -.397E+00 -.199E+01 0.510E+01 -.230E-04 -.945E-05 0.222E-04
-.340E+02 0.221E+03 0.131E+03 0.523E+02 -.235E+03 -.153E+03 -.182E+02 0.141E+02 0.219E+02 -.302E-04 -.320E-03 -.194E-03
-.151E+03 0.143E+02 -.200E+03 0.149E+03 -.138E+02 0.231E+03 0.116E+01 -.427E+00 -.316E+02 -.216E-04 -.116E-03 -.278E-03
0.106E+03 -.419E+02 -.198E+03 -.104E+03 0.306E+02 0.225E+03 -.179E+01 0.116E+02 -.270E+02 -.427E-04 -.406E-04 -.136E-03
-----------------------------------------------------------------------------------------------
0.106E+02 -.210E+02 0.272E+02 0.284E-13 0.355E-13 0.000E+00 -.106E+02 0.210E+02 -.272E+02 0.123E-03 -.793E-03 -.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29233 10.09827 10.23396 -0.141520 -0.076348 0.382974
6.43160 11.33826 8.84373 0.578575 1.109559 -0.154127
6.97595 12.47114 9.37155 -0.400440 -1.320002 -0.070398
4.98941 7.80318 11.08793 -0.397499 -0.035239 0.127518
9.11760 10.05263 10.05767 -0.337083 0.201817 0.273692
3.89335 11.61857 10.62394 0.035023 -0.406715 0.045203
6.10973 11.46648 7.80821 -0.222149 -0.634356 -0.078179
7.08152 13.39395 8.82241 0.055352 0.411411 -0.214177
7.30437 12.41314 10.41028 0.233523 0.544374 0.056543
5.40413 6.84534 11.44431 0.411425 0.165755 -0.117449
4.74479 8.42112 11.96511 -0.079062 -0.039817 -0.028117
4.04319 7.52071 10.58092 0.191970 0.346330 -0.152082
9.56547 9.04828 10.08398 -0.258757 -0.203940 0.319546
8.92630 10.26201 8.99430 -0.077910 0.239320 0.033030
9.91066 10.75681 10.43030 -0.813639 -0.207786 -0.017011
2.94229 11.04222 10.60716 0.344047 -0.056876 0.235338
3.74492 12.48431 11.30216 0.309432 -0.309659 -0.030560
3.99572 12.01112 9.59199 0.460070 -0.123881 0.232317
5.90180 8.48580 10.22585 0.179111 0.054234 -0.414589
7.88873 10.12280 10.85506 -0.284594 0.003410 -0.349958
4.97794 10.75919 11.08016 0.214125 0.338409 -0.079514
-----------------------------------------------------------------------------------
total drift: -0.014954 0.019642 -0.033895
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.2806911827 eV
energy without entropy= -115.2922926243 energy(sigma->0) = -115.28455833
d Force = 0.1091642E+00[ 0.243E-01, 0.194E+00] d Energy = 0.1094284E+00-0.264E-03
d Force =-0.4047632E+01[-0.371E+01,-0.438E+01] d Ewald =-0.4044117E+01-0.351E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5670146E-01 (-0.3435169E+00)
number of electron 54.0000035 magnetization -0.0000000
augmentation part 2.4704599 magnetization 0.0000000
free energy = -0.115337383535E+03 energy without entropy= -0.115348983418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5989067E-02 (-0.8235994E-02)
number of electron 54.0000035 magnetization -0.0000000
augmentation part 2.4723509 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8875
0.8875
free energy = -0.115343372602E+03 energy without entropy= -0.115354972353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5656102E-03 (-0.2406010E-03)
number of electron 54.0000035 magnetization -0.0000000
augmentation part 2.4720935 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
1.0231 1.8928
free energy = -0.115342806992E+03 energy without entropy= -0.115354407055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1349958E-03 (-0.2123472E-03)
number of electron 54.0000035 magnetization -0.0000000
augmentation part 2.4707291 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
1.9786 1.0711 1.0711
free energy = -0.115342941987E+03 energy without entropy= -0.115354542185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9313521E-05 (-0.4351701E-04)
number of electron 54.0000035 magnetization -0.0000000
augmentation part 2.4712770 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
2.3921 0.7635 1.2055 1.2055
free energy = -0.115342951301E+03 energy without entropy= -0.115354551236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1514660E-04 (-0.1086595E-04)
number of electron 54.0000035 magnetization -0.0000000
augmentation part 2.4714364 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
2.3129 1.1472 1.1472 0.7955 0.7955
free energy = -0.115342966448E+03 energy without entropy= -0.115354566297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5291840E-06 (-0.9788946E-06)
number of electron 54.0000035 magnetization -0.0000000
augmentation part 2.4714364 magnetization -0.0000000
free energy = -0.115342965918E+03 energy without entropy= -0.115354565815E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2981 2 -58.5355 3 -58.7729 4 -59.4102 5 -59.5327
6 -59.6280 7 -42.0865 8 -42.1919 9 -41.9805 10 -41.6806
11 -41.6372 12 -41.6156 13 -41.7642 14 -41.7936 15 -41.6546
16 -41.7617 17 -41.8169 18 -41.8456 19 -80.1860 20 -80.0395
21 -80.1605
E-fermi : -5.7939 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 -25.0795 1.00000
2 -24.3735 1.00000
3 -24.2967 1.00000
4 -18.9924 1.00000
5 -17.0223 1.00000
6 -16.6135 1.00000
7 -16.4828 1.00000
8 -13.9717 1.00000
9 -12.9899 1.00000
10 -11.8842 1.00000
11 -11.6429 1.00000
12 -11.2667 1.00000
13 -10.7309 1.00000
14 -10.5663 1.00000
15 -10.3932 1.00000
16 -10.3595 1.00000
17 -10.1675 1.00000
18 -10.1106 1.00000
19 -9.4171 1.00000
20 -8.4850 1.00000
21 -7.4518 1.00000
22 -7.2610 1.00000
23 -7.0146 1.00000
24 -6.6085 1.00000
25 -6.5914 1.00000
26 -6.5016 1.00000
27 -5.9623 1.00000
28 -1.5570 -0.00000
29 -0.4809 -0.00000
30 -0.3834 0.00000
31 -0.2271 0.00000
32 -0.1227 0.00000
33 -0.0234 0.00000
34 0.0907 0.00000
35 0.0997 0.00000
36 0.2551 0.00000
37 0.2995 0.00000
38 0.3176 0.00000
39 0.4099 0.00000
40 0.4546 0.00000
41 0.4628 0.00000
42 0.4666 0.00000
43 0.4737 0.00000
44 0.5064 0.00000
45 0.5653 0.00000
46 0.5988 0.00000
47 0.6115 0.00000
48 0.6525 0.00000
49 0.6807 0.00000
50 0.6953 0.00000
51 0.7263 0.00000
52 0.7815 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 -24.3735 1.00000
3 -24.2967 1.00000
4 -18.9924 1.00000
5 -17.0223 1.00000
6 -16.6135 1.00000
7 -16.4828 1.00000
8 -13.9717 1.00000
9 -12.9899 1.00000
10 -11.8842 1.00000
11 -11.6429 1.00000
12 -11.2667 1.00000
13 -10.7309 1.00000
14 -10.5663 1.00000
15 -10.3932 1.00000
16 -10.3595 1.00000
17 -10.1675 1.00000
18 -10.1106 1.00000
19 -9.4171 1.00000
20 -8.4850 1.00000
21 -7.4518 1.00000
22 -7.2610 1.00000
23 -7.0146 1.00000
24 -6.6085 1.00000
25 -6.5914 1.00000
26 -6.5016 1.00000
27 -5.9623 1.00000
28 -1.5570 -0.00000
29 -0.4809 -0.00000
30 -0.3834 0.00000
31 -0.2271 0.00000
32 -0.1227 0.00000
33 -0.0234 0.00000
34 0.0907 0.00000
35 0.0997 0.00000
36 0.2551 0.00000
37 0.2995 0.00000
38 0.3176 0.00000
39 0.4099 0.00000
40 0.4546 0.00000
41 0.4628 0.00000
42 0.4667 0.00000
43 0.4737 0.00000
44 0.5064 0.00000
45 0.5653 0.00000
46 0.5989 0.00000
47 0.6115 0.00000
48 0.6525 0.00000
49 0.6807 0.00000
50 0.6953 0.00000
51 0.7263 0.00000
52 0.7815 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.674 27.457 -0.004 0.012 0.003 -0.008 0.022 0.006
27.457 38.323 -0.006 0.016 0.005 -0.011 0.031 0.009
-0.004 -0.006 4.351 0.003 0.000 8.119 0.005 0.001
0.012 0.016 0.003 4.353 -0.000 0.005 8.121 -0.000
0.003 0.005 0.000 -0.000 4.349 0.001 -0.000 8.115
-0.008 -0.011 8.119 0.005 0.001 15.158 0.009 0.001
0.022 0.031 0.005 8.121 -0.000 0.009 15.162 -0.000
0.006 0.009 0.001 -0.000 8.115 0.001 -0.000 15.151
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.004 0.012 0.003 -0.008 0.022 0.006
27.457 38.323 -0.006 0.016 0.005 -0.011 0.031 0.009
-0.004 -0.006 4.351 0.003 0.000 8.119 0.005 0.001
0.012 0.016 0.003 4.353 -0.000 0.005 8.121 -0.000
0.003 0.005 0.000 -0.000 4.349 0.001 -0.000 8.115
-0.008 -0.011 8.119 0.005 0.001 15.158 0.009 0.001
0.022 0.031 0.005 8.121 -0.000 0.009 15.162 -0.000
0.006 0.009 0.001 -0.000 8.115 0.001 -0.000 15.151
total augmentation occupancy for first ion, spin component: 1
9.919 -4.984 -0.620 0.850 -0.295 0.265 -0.356 0.120
-4.984 2.697 0.463 -0.692 0.178 -0.182 0.257 -0.068
-0.620 0.463 5.253 -0.339 -0.011 -1.666 0.049 0.007
0.850 -0.692 -0.339 3.553 -0.247 0.050 -0.998 0.085
-0.295 0.178 -0.011 -0.247 5.305 0.006 0.086 -1.692
0.265 -0.182 -1.666 0.050 0.006 0.551 -0.001 -0.003
-0.356 0.257 0.049 -0.998 0.086 -0.001 0.295 -0.031
0.120 -0.068 0.007 0.085 -1.692 -0.003 -0.031 0.566
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 1398.17888 2261.30666 941.21440 29.35068 -444.58500 -351.45624
Hartree 1930.13409 2840.22713 1753.76890 6.62585 -351.91032 -283.86719
E(xc) -214.82355 -214.64422 -214.91189 0.15786 -0.21125 -0.01293
Local -3886.82197 -5672.66933 -3265.39173 -34.94190 791.72074 629.48035
n-local -87.69187 -93.96313 -97.87929 -1.00439 -3.89271 -3.51932
augment 13.52679 15.67232 15.93060 0.31142 0.71745 0.94648
Kinetic 835.14683 857.91437 863.38801 0.70178 8.94342 8.85367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4066523 -5.2120535 -2.9368578 1.2013000 0.7823288 0.4248241
in kB -1.5229567 -0.6958862 -0.3921139 0.1603913 0.1044525 0.0567203
external PRESSURE = -0.8703189 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.451E+01 0.455E+02 0.809E+01 -.326E+01 -.496E+02 0.126E+01 -.151E+01 0.439E+01 -.152E-02 -.111E-02 -.214E-03
0.257E+02 0.928E-01 0.187E+03 -.263E+02 -.364E+01 -.187E+03 0.790E+00 0.393E+01 -.425E+00 0.439E-03 0.227E-02 0.292E-02
-.717E+02 -.212E+03 0.360E+02 0.721E+02 0.213E+03 -.359E+02 -.487E+00 -.877E+00 -.302E-01 -.254E-02 -.601E-02 -.797E-03
0.120E+03 0.177E+03 -.931E+02 -.124E+03 -.179E+03 0.975E+02 0.417E+01 0.300E+01 -.441E+01 0.399E-03 0.183E-02 -.902E-03
-.223E+03 0.242E+02 0.508E+02 0.229E+03 -.243E+02 -.540E+02 -.554E+01 0.379E+00 0.351E+01 0.514E-02 -.170E-02 -.306E-03
0.195E+03 -.124E+03 0.472E+01 -.200E+03 0.127E+03 -.650E+01 0.486E+01 -.420E+01 0.184E+01 -.764E-02 0.382E-02 0.574E-04
0.197E+02 -.110E+02 0.850E+02 -.215E+02 0.111E+02 -.903E+02 0.163E+01 -.705E+00 0.531E+01 -.146E-03 0.299E-03 0.702E-03
-.146E+02 -.753E+02 0.368E+02 0.152E+02 0.804E+02 -.398E+02 -.590E+00 -.494E+01 0.292E+01 -.181E-03 -.307E-04 -.538E-05
-.316E+02 -.470E+02 -.514E+02 0.336E+02 0.472E+02 0.569E+02 -.177E+01 0.331E+00 -.548E+01 -.838E-04 -.303E-03 0.210E-03
-.105E+02 0.792E+02 -.317E+02 0.130E+02 -.840E+02 0.334E+02 -.208E+01 0.490E+01 -.182E+01 0.521E-04 0.110E-04 0.356E-03
0.339E+02 0.143E+01 -.726E+02 -.353E+02 0.178E+01 0.771E+02 0.128E+01 -.323E+01 -.453E+01 -.691E-03 0.409E-03 0.353E-03
0.712E+02 0.428E+02 0.206E+02 -.758E+02 -.440E+02 -.232E+02 0.469E+01 0.145E+01 0.247E+01 -.627E-03 0.471E-03 0.304E-03
-.586E+02 0.626E+02 0.397E+01 0.607E+02 -.680E+02 -.356E+01 -.235E+01 0.516E+01 -.101E+00 0.849E-03 -.150E-03 0.348E-03
-.328E+02 -.449E+01 0.728E+02 0.317E+02 0.577E+01 -.782E+02 0.929E+00 -.109E+01 0.545E+01 0.726E-03 0.246E-04 0.570E-04
-.758E+02 -.360E+02 -.172E+02 0.788E+02 0.391E+02 0.189E+02 -.381E+01 -.328E+01 -.170E+01 0.846E-03 -.243E-03 0.138E-03
0.846E+02 0.158E+02 0.841E+00 -.890E+02 -.187E+02 -.726E+00 0.469E+01 0.282E+01 0.108E+00 -.928E-03 0.545E-03 0.229E-03
0.355E+02 -.664E+02 -.420E+02 -.360E+02 0.706E+02 0.454E+02 0.795E+00 -.436E+01 -.336E+01 -.114E-02 -.975E-05 -.996E-04
0.335E+02 -.422E+02 0.592E+02 -.326E+02 0.441E+02 -.642E+02 -.434E+00 -.200E+01 0.514E+01 -.123E-02 0.223E-03 0.633E-03
-.329E+02 0.220E+03 0.133E+03 0.510E+02 -.234E+03 -.155E+03 -.180E+02 0.142E+02 0.222E+02 -.279E-02 0.519E-03 -.201E-02
-.152E+03 0.135E+02 -.200E+03 0.150E+03 -.127E+02 0.232E+03 0.102E+01 -.859E+00 -.316E+02 -.386E-02 0.340E-02 -.193E-02
0.105E+03 -.430E+02 -.200E+03 -.103E+03 0.323E+02 0.228E+03 -.201E+01 0.110E+02 -.273E+02 0.209E-02 0.745E-02 0.181E-02
-----------------------------------------------------------------------------------------------
0.110E+02 -.201E+02 0.274E+02 -.568E-13 0.156E-12 -.568E-13 -.110E+02 0.201E+02 -.274E+02 -.128E-01 0.117E-01 0.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29066 10.10460 10.23584 -0.145863 -0.266180 0.285919
6.43483 11.34413 8.84179 0.196589 0.384083 -0.448549
6.97193 12.46137 9.36788 -0.016816 -0.334657 0.088200
4.98827 7.80192 11.08699 -0.233231 0.104424 -0.025742
9.11236 10.04961 10.06129 -0.439749 0.301597 0.282620
3.89538 11.61773 10.62687 0.147792 -0.483134 0.055017
6.10622 11.45873 7.80393 -0.169146 -0.596445 0.011271
7.08287 13.39321 8.81862 0.025047 0.184947 -0.087566
7.30418 12.41481 10.40850 0.189992 0.496792 -0.013612
5.41229 6.84950 11.43677 0.394700 0.079640 -0.066342
4.74680 8.42157 11.96164 -0.089142 -0.020866 0.019493
4.04636 7.52377 10.57714 0.105211 0.291259 -0.156812
9.55534 9.04596 10.09222 -0.240189 -0.262517 0.308191
8.92077 10.26377 8.99922 -0.072607 0.200715 0.017221
9.90371 10.75419 10.43070 -0.764529 -0.189308 0.016360
2.94980 11.03649 10.61256 0.297140 -0.077610 0.225104
3.74799 12.48178 11.30039 0.270639 -0.214999 0.047371
4.00260 12.00742 9.59740 0.434198 -0.099476 0.151708
5.90032 8.48553 10.21714 0.141558 0.178851 -0.346138
7.88106 10.13098 10.85779 -0.157025 -0.023757 -0.322549
4.98806 10.76827 11.08631 0.125430 0.346643 -0.041164
-----------------------------------------------------------------------------------
total drift: -0.012886 0.021566 -0.036819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.3429659184 eV
energy without entropy= -115.3545658152 energy(sigma->0) = -115.34683255
d Force = 0.6219378E-01[ 0.498E-01, 0.746E-01] d Energy = 0.6227474E-01-0.810E-04
d Force =-0.6337561E+01[-0.633E+01,-0.635E+01] d Ewald =-0.6337376E+01-0.185E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.062275 1 .order -0.062194 -0.074591 -0.049797
(g-gl).g = 0.338E+00 g.g = 0.380E+00 gl.gl = 0.740E+00
g(Force) = 0.380E+00 g(Stress)= 0.000E+00 ortho = 0.719E-01
gamma = 0.45628
trial = 0.18062
opt step = 0.54337 (harmonic = 0.54337) maximal distance =0.03044364
next E = -115.392891 (d E = -0.11220)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2413744E-01 (-0.1386375E+01)
number of electron 54.0000053 magnetization -0.0000000
augmentation part 2.4714592 magnetization -0.0000000
free energy = -0.115367103889E+03 energy without entropy= -0.115378702074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2529217E-01 (-0.3465744E-01)
number of electron 54.0000052 magnetization -0.0000000
augmentation part 2.4767698 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8750
0.8750
free energy = -0.115392396058E+03 energy without entropy= -0.115403993890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.2681744E-02 (-0.1026389E-02)
number of electron 54.0000052 magnetization -0.0000000
augmentation part 2.4755439 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
1.0152 1.9109
free energy = -0.115389714314E+03 energy without entropy= -0.115401312545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1725880E-03 (-0.9917270E-03)
number of electron 54.0000053 magnetization -0.0000000
augmentation part 2.4722451 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
1.9570 1.0639 1.0639
free energy = -0.115389886902E+03 energy without entropy= -0.115401485422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1236336E-04 (-0.2030782E-03)
number of electron 54.0000052 magnetization -0.0000000
augmentation part 2.4735454 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
2.3747 1.2017 1.2017 0.7609
free energy = -0.115389899266E+03 energy without entropy= -0.115401497382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8106349E-04 (-0.5306094E-04)
number of electron 54.0000052 magnetization -0.0000000
augmentation part 2.4739772 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.2899 1.1494 1.1494 0.8020 0.8020
free energy = -0.115389980329E+03 energy without entropy= -0.115401578319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2544825E-06 (-0.5676376E-05)
number of electron 54.0000052 magnetization -0.0000000
augmentation part 2.4739772 magnetization -0.0000000
free energy = -0.115389980584E+03 energy without entropy= -0.115401578641E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2316 2 -58.4833 3 -58.7351 4 -59.3733 5 -59.5349
6 -59.6370 7 -42.0198 8 -41.9883 9 -41.9211 10 -41.7300
11 -41.6806 12 -41.6706 13 -41.8324 14 -41.8059 15 -41.6914
16 -41.8347 17 -41.9139 18 -41.9171 19 -80.0773 20 -80.0293
21 -80.1849
E-fermi : -5.7760 XC(G=0): -0.2743 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0041 1.00000
2 -24.3662 1.00000
3 -24.2498 1.00000
4 -19.1283 1.00000
5 -17.0543 1.00000
6 -16.6479 1.00000
7 -16.4972 1.00000
8 -13.8666 1.00000
9 -12.9658 1.00000
10 -11.8277 1.00000
11 -11.6106 1.00000
12 -11.2334 1.00000
13 -10.7359 1.00000
14 -10.5966 1.00000
15 -10.4198 1.00000
16 -10.3607 1.00000
17 -10.2194 1.00000
18 -10.1500 1.00000
19 -9.5252 1.00000
20 -8.3558 1.00000
21 -7.4469 1.00000
22 -7.2805 1.00000
23 -7.0564 1.00000
24 -6.6642 1.00000
25 -6.5749 1.00000
26 -6.5023 1.00000
27 -5.9444 1.00000
28 -1.3917 -0.00000
29 -0.4848 -0.00000
30 -0.3593 0.00000
31 -0.2381 0.00000
32 -0.1112 0.00000
33 -0.0138 0.00000
34 0.0780 0.00000
35 0.0905 0.00000
36 0.2400 0.00000
37 0.2904 0.00000
38 0.3030 0.00000
39 0.3914 0.00000
40 0.4401 0.00000
41 0.4506 0.00000
42 0.4534 0.00000
43 0.4594 0.00000
44 0.4913 0.00000
45 0.5531 0.00000
46 0.5862 0.00000
47 0.5980 0.00000
48 0.6350 0.00000
49 0.6750 0.00000
50 0.6815 0.00000
51 0.7183 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 -25.0041 1.00000
2 -24.3662 1.00000
3 -24.2498 1.00000
4 -19.1283 1.00000
5 -17.0543 1.00000
6 -16.6479 1.00000
7 -16.4972 1.00000
8 -13.8666 1.00000
9 -12.9658 1.00000
10 -11.8277 1.00000
11 -11.6106 1.00000
12 -11.2334 1.00000
13 -10.7359 1.00000
14 -10.5966 1.00000
15 -10.4198 1.00000
16 -10.3607 1.00000
17 -10.2194 1.00000
18 -10.1500 1.00000
19 -9.5252 1.00000
20 -8.3558 1.00000
21 -7.4469 1.00000
22 -7.2805 1.00000
23 -7.0564 1.00000
24 -6.6642 1.00000
25 -6.5749 1.00000
26 -6.5023 1.00000
27 -5.9444 1.00000
28 -1.3917 -0.00000
29 -0.4849 -0.00000
30 -0.3593 0.00000
31 -0.2381 0.00000
32 -0.1112 0.00000
33 -0.0138 0.00000
34 0.0780 0.00000
35 0.0905 0.00000
36 0.2400 0.00000
37 0.2905 0.00000
38 0.3030 0.00000
39 0.3914 0.00000
40 0.4401 0.00000
41 0.4506 0.00000
42 0.4534 0.00000
43 0.4594 0.00000
44 0.4913 0.00000
45 0.5532 0.00000
46 0.5862 0.00000
47 0.5980 0.00000
48 0.6350 0.00000
49 0.6750 0.00000
50 0.6815 0.00000
51 0.7183 0.00000
52 0.7712 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.667 27.448 -0.003 0.012 0.003 -0.007 0.023 0.006
27.448 38.311 -0.005 0.017 0.004 -0.009 0.032 0.008
-0.003 -0.005 4.351 0.003 0.000 8.117 0.005 0.000
0.012 0.017 0.003 4.352 -0.000 0.005 8.120 -0.000
0.003 0.004 0.000 -0.000 4.349 0.000 -0.000 8.115
-0.007 -0.009 8.117 0.005 0.000 15.155 0.009 0.000
0.023 0.032 0.005 8.120 -0.000 0.009 15.160 -0.000
0.006 0.008 0.000 -0.000 8.115 0.000 -0.000 15.150
pseudopotential strength for first ion, spin component: 2
19.667 27.448 -0.003 0.012 0.003 -0.007 0.023 0.006
27.448 38.311 -0.005 0.017 0.004 -0.009 0.032 0.008
-0.003 -0.005 4.351 0.003 0.000 8.117 0.005 0.000
0.012 0.017 0.003 4.352 -0.000 0.005 8.120 -0.000
0.003 0.004 0.000 -0.000 4.349 0.000 -0.000 8.115
-0.007 -0.009 8.117 0.005 0.000 15.155 0.009 0.000
0.023 0.032 0.005 8.120 -0.000 0.009 15.160 -0.000
0.006 0.008 0.000 -0.000 8.115 0.000 -0.000 15.150
total augmentation occupancy for first ion, spin component: 1
9.995 -5.033 -0.440 0.967 -0.236 0.193 -0.399 0.096
-5.033 2.729 0.351 -0.763 0.142 -0.138 0.282 -0.055
-0.440 0.351 5.151 -0.252 -0.075 -1.627 0.018 0.031
0.967 -0.763 -0.252 3.622 -0.255 0.019 -1.024 0.088
-0.236 0.142 -0.075 -0.255 5.427 0.031 0.089 -1.738
0.193 -0.138 -1.627 0.019 0.031 0.537 0.010 -0.012
-0.399 0.282 0.018 -1.024 0.089 0.010 0.305 -0.032
0.096 -0.055 0.031 0.088 -1.738 -0.012 -0.032 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 1396.40490 2261.30949 955.66731 28.20018 -430.12108 -346.36023
Hartree 1927.62039 2842.21493 1767.17899 6.62704 -346.24909 -282.09188
E(xc) -215.03533 -214.82403 -215.09468 0.16642 -0.19467 0.00375
Local -3882.31026 -5674.07193 -3293.55312 -33.59648 773.59621 623.42825
n-local -87.57510 -94.43785 -97.84485 -1.23200 -3.72301 -3.56348
augment 13.47072 15.64763 15.86442 0.34043 0.65630 0.94016
Kinetic 836.12290 859.63084 864.16496 1.23716 7.84606 8.49436
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3576394 -3.5867761 -2.6728233 1.7427405 1.8107332 0.8509475
in kB -1.3828979 -0.4788876 -0.3568614 0.2326816 0.2417596 0.1136141
external PRESSURE = -0.7395490 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.704E+01 0.827E+01 0.464E+02 0.584E+01 -.681E+01 -.504E+02 0.105E+01 -.208E+01 0.405E+01 -.357E-02 -.245E-02 0.361E-03
0.272E+02 0.314E+01 0.191E+03 -.283E+02 -.775E+01 -.192E+03 0.437E+00 0.334E+01 -.540E+00 0.108E-03 0.404E-02 0.568E-02
-.736E+02 -.217E+03 0.359E+02 0.746E+02 0.219E+03 -.354E+02 -.142E+00 -.110E+00 0.800E-01 -.472E-02 -.106E-01 -.857E-03
0.119E+03 0.175E+03 -.934E+02 -.123E+03 -.178E+03 0.975E+02 0.415E+01 0.310E+01 -.445E+01 -.810E-03 0.385E-02 0.308E-03
-.223E+03 0.272E+02 0.498E+02 0.228E+03 -.273E+02 -.530E+02 -.563E+01 0.654E+00 0.350E+01 0.113E-01 -.383E-02 0.119E-03
0.197E+03 -.121E+03 0.471E+01 -.202E+03 0.125E+03 -.651E+01 0.507E+01 -.417E+01 0.187E+01 -.173E-01 0.737E-02 0.292E-03
0.202E+02 -.968E+01 0.849E+02 -.220E+02 0.969E+01 -.899E+02 0.167E+01 -.526E+00 0.521E+01 -.567E-03 0.649E-03 0.116E-02
-.149E+02 -.749E+02 0.363E+02 0.155E+02 0.794E+02 -.389E+02 -.611E+00 -.473E+01 0.273E+01 -.348E-03 0.588E-04 0.180E-03
-.320E+02 -.484E+02 -.510E+02 0.339E+02 0.486E+02 0.562E+02 -.179E+01 0.177E+00 -.540E+01 -.454E-04 -.415E-03 0.661E-03
-.117E+02 0.794E+02 -.314E+02 0.143E+02 -.845E+02 0.332E+02 -.226E+01 0.496E+01 -.178E+01 -.857E-04 0.575E-04 0.106E-02
0.337E+02 0.121E+01 -.724E+02 -.351E+02 0.210E+01 0.771E+02 0.125E+01 -.329E+01 -.455E+01 -.165E-02 0.834E-03 0.840E-03
0.715E+02 0.427E+02 0.210E+02 -.763E+02 -.439E+02 -.238E+02 0.476E+01 0.142E+01 0.259E+01 -.152E-02 0.107E-02 0.995E-03
-.584E+02 0.632E+02 0.331E+01 0.606E+02 -.688E+02 -.287E+01 -.234E+01 0.525E+01 -.158E+00 0.204E-02 -.415E-03 0.809E-03
-.331E+02 -.468E+01 0.727E+02 0.321E+02 0.595E+01 -.782E+02 0.939E+00 -.115E+01 0.545E+01 0.182E-02 0.199E-04 0.128E-03
-.762E+02 -.360E+02 -.170E+02 0.794E+02 0.392E+02 0.188E+02 -.384E+01 -.334E+01 -.169E+01 0.202E-02 -.539E-03 0.350E-03
0.847E+02 0.166E+02 0.504E+00 -.891E+02 -.197E+02 -.382E+00 0.471E+01 0.291E+01 0.807E-01 -.236E-02 0.103E-02 0.531E-03
0.360E+02 -.671E+02 -.421E+02 -.366E+02 0.715E+02 0.457E+02 0.798E+00 -.449E+01 -.342E+01 -.276E-02 0.191E-03 -.840E-05
0.335E+02 -.422E+02 0.595E+02 -.326E+02 0.442E+02 -.648E+02 -.509E+00 -.201E+01 0.523E+01 -.291E-02 0.579E-03 0.113E-02
-.307E+02 0.219E+03 0.135E+03 0.485E+02 -.233E+03 -.158E+03 -.177E+02 0.143E+02 0.227E+02 -.637E-02 0.231E-02 -.371E-03
-.154E+03 0.120E+02 -.202E+03 0.153E+03 -.104E+02 0.233E+03 0.714E+00 -.173E+01 -.315E+02 -.491E-02 0.472E-02 -.264E-02
0.104E+03 -.452E+02 -.204E+03 -.101E+03 0.359E+02 0.232E+03 -.246E+01 0.962E+01 -.279E+02 -.993E-03 0.121E-01 0.302E-02
-----------------------------------------------------------------------------------------------
0.117E+02 -.181E+02 0.278E+02 0.128E-12 0.568E-13 -.284E-13 -.117E+02 0.181E+02 -.279E+02 -.336E-01 0.207E-01 0.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28730 10.11731 10.23962 -0.150377 -0.629768 0.080829
6.44132 11.35592 8.83789 -0.672771 -1.273860 -1.166632
6.96385 12.44175 9.36052 0.852299 1.801167 0.543720
4.98598 7.79940 11.08510 0.091240 0.376284 -0.317139
9.10184 10.04356 10.06857 -0.649798 0.505591 0.297030
3.89948 11.61603 10.63275 0.378256 -0.648901 0.073230
6.09919 11.44314 7.79534 -0.055304 -0.514916 0.202028
7.08557 13.39173 8.81101 -0.036735 -0.233541 0.140571
7.30379 12.41816 10.40494 0.099508 0.398825 -0.160410
5.42867 6.85786 11.42162 0.364752 -0.089134 0.032679
4.75084 8.42246 11.95465 -0.108155 0.018356 0.115377
4.05272 7.52990 10.56953 -0.071219 0.181014 -0.170960
9.53500 9.04131 10.10879 -0.204010 -0.380647 0.287367
8.90967 10.26729 9.00909 -0.062050 0.122642 -0.013209
9.88976 10.74894 10.43150 -0.665042 -0.151215 0.084188
2.96488 11.02499 10.62341 0.206038 -0.119073 0.205551
3.75413 12.47670 11.29683 0.191233 -0.017559 0.207764
4.01642 11.99999 9.60826 0.384068 -0.050973 -0.012256
5.89737 8.48499 10.19965 0.069809 0.424541 -0.209585
7.86564 10.14740 10.86326 0.106467 -0.090085 -0.262836
5.00839 10.78652 11.09866 -0.068208 0.371254 0.042693
-----------------------------------------------------------------------------------
total drift: -0.012493 0.019978 -0.043149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.3899805836 eV
energy without entropy= -115.4015786414 energy(sigma->0) = -115.39384660
d Force = 0.4629593E-01[-0.742E-02, 0.100E+00] d Energy = 0.4701467E-01-0.719E-03
d Force =-0.1268326E+02[-0.127E+02,-0.127E+02] d Ewald =-0.1268168E+02-0.159E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3451320E-01 (-0.1688017E+00)
number of electron 54.0000051 magnetization -0.0000000
augmentation part 2.4732206 magnetization -0.0000000
free energy = -0.115424493528E+03 energy without entropy= -0.115436091447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2733412E-02 (-0.3832000E-02)
number of electron 54.0000051 magnetization -0.0000000
augmentation part 2.4758023 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
0.8986
free energy = -0.115427226939E+03 energy without entropy= -0.115438824809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.1925155E-03 (-0.1017005E-03)
number of electron 54.0000051 magnetization -0.0000000
augmentation part 2.4749850 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
0.9541 2.1998
free energy = -0.115427034424E+03 energy without entropy= -0.115438632386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1784459E-03 (-0.1034778E-03)
number of electron 54.0000051 magnetization -0.0000000
augmentation part 2.4739116 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
2.1128 1.0078 1.0078
free energy = -0.115427212870E+03 energy without entropy= -0.115438810941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1383518E-04 (-0.2281978E-04)
number of electron 54.0000051 magnetization -0.0000000
augmentation part 2.4743512 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
2.3892 1.1354 1.1354 0.7977
free energy = -0.115427226705E+03 energy without entropy= -0.115438824688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2336991E-04 (-0.4328863E-05)
number of electron 54.0000051 magnetization -0.0000000
augmentation part 2.4745932 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
2.3247 0.9080 0.9080 1.0571 1.0571
free energy = -0.115427250075E+03 energy without entropy= -0.115438848042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9944632E-05 (-0.3915380E-06)
number of electron 54.0000051 magnetization -0.0000000
augmentation part 2.4745932 magnetization 0.0000000
free energy = -0.115427260019E+03 energy without entropy= -0.115438858006E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2137 2 -58.4752 3 -58.7287 4 -59.3758 5 -59.5294
6 -59.6346 7 -42.0361 8 -41.9708 9 -41.9304 10 -41.7337
11 -41.6990 12 -41.6948 13 -41.8155 14 -41.7968 15 -41.7104
16 -41.8585 17 -41.9206 18 -41.9238 19 -80.0655 20 -80.0298
21 -80.1931
E-fermi : -5.7767 XC(G=0): -0.2701 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0063 1.00000
2 -24.3840 1.00000
3 -24.2505 1.00000
4 -19.1061 1.00000
5 -17.0615 1.00000
6 -16.6524 1.00000
7 -16.4999 1.00000
8 -13.8682 1.00000
9 -12.9652 1.00000
10 -11.8128 1.00000
11 -11.6111 1.00000
12 -11.2338 1.00000
13 -10.7398 1.00000
14 -10.6040 1.00000
15 -10.4240 1.00000
16 -10.3697 1.00000
17 -10.2308 1.00000
18 -10.1630 1.00000
19 -9.5354 1.00000
20 -8.3442 1.00000
21 -7.4446 1.00000
22 -7.2869 1.00000
23 -7.0520 1.00000
24 -6.6650 1.00000
25 -6.5680 1.00000
26 -6.5049 1.00000
27 -5.9451 1.00000
28 -1.3915 -0.00000
29 -0.4758 -0.00000
30 -0.3416 0.00000
31 -0.2242 0.00000
32 -0.1038 0.00000
33 -0.0080 0.00000
34 0.0844 0.00000
35 0.1000 0.00000
36 0.2473 0.00000
37 0.2910 0.00000
38 0.3093 0.00000
39 0.4002 0.00000
40 0.4451 0.00000
41 0.4554 0.00000
42 0.4599 0.00000
43 0.4661 0.00000
44 0.4996 0.00000
45 0.5519 0.00000
46 0.5882 0.00000
47 0.6048 0.00000
48 0.6436 0.00000
49 0.6782 0.00000
50 0.6808 0.00000
51 0.7209 0.00000
52 0.7762 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0063 1.00000
2 -24.3840 1.00000
3 -24.2505 1.00000
4 -19.1061 1.00000
5 -17.0615 1.00000
6 -16.6524 1.00000
7 -16.4999 1.00000
8 -13.8682 1.00000
9 -12.9652 1.00000
10 -11.8128 1.00000
11 -11.6111 1.00000
12 -11.2338 1.00000
13 -10.7398 1.00000
14 -10.6040 1.00000
15 -10.4240 1.00000
16 -10.3697 1.00000
17 -10.2308 1.00000
18 -10.1630 1.00000
19 -9.5354 1.00000
20 -8.3442 1.00000
21 -7.4446 1.00000
22 -7.2869 1.00000
23 -7.0520 1.00000
24 -6.6650 1.00000
25 -6.5680 1.00000
26 -6.5049 1.00000
27 -5.9451 1.00000
28 -1.3915 -0.00000
29 -0.4758 -0.00000
30 -0.3416 0.00000
31 -0.2242 0.00000
32 -0.1038 0.00000
33 -0.0080 0.00000
34 0.0844 0.00000
35 0.1000 0.00000
36 0.2473 0.00000
37 0.2910 0.00000
38 0.3093 0.00000
39 0.4002 0.00000
40 0.4451 0.00000
41 0.4554 0.00000
42 0.4599 0.00000
43 0.4661 0.00000
44 0.4996 0.00000
45 0.5519 0.00000
46 0.5882 0.00000
47 0.6048 0.00000
48 0.6436 0.00000
49 0.6782 0.00000
50 0.6808 0.00000
51 0.7209 0.00000
52 0.7762 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.445 -0.003 0.012 0.003 -0.006 0.023 0.005
27.445 38.307 -0.005 0.017 0.004 -0.009 0.032 0.007
-0.003 -0.005 4.350 0.003 0.000 8.117 0.005 0.000
0.012 0.017 0.003 4.352 -0.000 0.005 8.120 -0.000
0.003 0.004 0.000 -0.000 4.349 0.000 -0.000 8.115
-0.006 -0.009 8.117 0.005 0.000 15.154 0.009 0.000
0.023 0.032 0.005 8.120 -0.000 0.009 15.159 -0.000
0.005 0.007 0.000 -0.000 8.115 0.000 -0.000 15.150
pseudopotential strength for first ion, spin component: 2
19.666 27.445 -0.003 0.012 0.003 -0.006 0.023 0.005
27.445 38.307 -0.005 0.017 0.004 -0.009 0.032 0.007
-0.003 -0.005 4.350 0.003 0.000 8.117 0.005 0.000
0.012 0.017 0.003 4.352 -0.000 0.005 8.120 -0.000
0.003 0.004 0.000 -0.000 4.349 0.000 -0.000 8.115
-0.006 -0.009 8.117 0.005 0.000 15.154 0.009 0.000
0.023 0.032 0.005 8.120 -0.000 0.009 15.159 -0.000
0.005 0.007 0.000 -0.000 8.115 0.000 -0.000 15.150
total augmentation occupancy for first ion, spin component: 1
10.037 -5.059 -0.421 1.000 -0.219 0.185 -0.411 0.089
-5.059 2.745 0.338 -0.783 0.132 -0.133 0.288 -0.051
-0.421 0.338 5.150 -0.215 -0.087 -1.627 0.005 0.035
1.000 -0.783 -0.215 3.641 -0.253 0.006 -1.032 0.087
-0.219 0.132 -0.087 -0.253 5.460 0.035 0.088 -1.751
0.185 -0.133 -1.627 0.006 0.035 0.537 0.014 -0.014
-0.411 0.288 0.005 -1.032 0.088 0.014 0.308 -0.032
0.089 -0.051 0.035 0.087 -1.751 -0.014 -0.032 0.588
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 1396.07434 2259.94898 961.36373 27.69608 -425.41314 -344.57229
Hartree 1926.40677 2842.53615 1771.91271 6.94804 -343.58317 -281.24196
E(xc) -215.07593 -214.86663 -215.12954 0.16483 -0.19231 0.00645
Local -3880.49086 -5673.33959 -3303.92600 -33.55904 766.48101 620.95159
n-local -87.53631 -94.52156 -97.87717 -1.27260 -3.61540 -3.56457
augment 13.46521 15.65624 15.86026 0.34711 0.63657 0.93677
Kinetic 836.16466 860.00498 864.25166 1.37172 7.46247 8.38954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0479745 -3.6372806 -2.6001913 1.6961338 1.7760285 0.9055333
in kB -1.3415531 -0.4856307 -0.3471640 0.2264589 0.2371261 0.1209021
external PRESSURE = -0.7247826 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.630E+01 0.886E+01 0.465E+02 0.516E+01 -.742E+01 -.505E+02 0.101E+01 -.207E+01 0.393E+01 -.190E-02 -.288E-02 0.445E-02
0.270E+02 0.291E+01 0.192E+03 -.280E+02 -.748E+01 -.192E+03 0.433E+00 0.333E+01 -.423E+00 -.160E-02 -.202E-02 0.216E-02
-.735E+02 -.217E+03 0.361E+02 0.744E+02 0.219E+03 -.357E+02 -.149E+00 -.111E+00 -.556E-02 -.103E-03 -.104E-02 0.211E-02
0.118E+03 0.175E+03 -.935E+02 -.122E+03 -.178E+03 0.976E+02 0.417E+01 0.313E+01 -.444E+01 -.239E-02 0.123E-03 0.221E-02
-.224E+03 0.282E+02 0.498E+02 0.229E+03 -.284E+02 -.530E+02 -.564E+01 0.663E+00 0.349E+01 -.238E-03 -.832E-03 0.501E-02
0.199E+03 -.121E+03 0.495E+01 -.203E+03 0.124E+03 -.678E+01 0.514E+01 -.410E+01 0.191E+01 -.364E-02 -.261E-02 0.342E-02
0.204E+02 -.937E+01 0.850E+02 -.222E+02 0.939E+01 -.901E+02 0.171E+01 -.487E+00 0.525E+01 -.458E-03 -.154E-03 0.521E-03
-.150E+02 -.749E+02 0.364E+02 0.155E+02 0.794E+02 -.390E+02 -.612E+00 -.472E+01 0.274E+01 -.122E-05 -.275E-04 0.543E-03
-.321E+02 -.486E+02 -.509E+02 0.340E+02 0.488E+02 0.562E+02 -.179E+01 0.157E+00 -.542E+01 0.129E-03 -.330E-03 0.745E-03
-.121E+02 0.794E+02 -.312E+02 0.147E+02 -.844E+02 0.330E+02 -.231E+01 0.494E+01 -.176E+01 -.994E-04 -.603E-04 0.686E-03
0.337E+02 0.123E+01 -.724E+02 -.350E+02 0.210E+01 0.771E+02 0.125E+01 -.330E+01 -.456E+01 -.730E-03 0.220E-03 0.595E-03
0.716E+02 0.427E+02 0.211E+02 -.765E+02 -.439E+02 -.239E+02 0.478E+01 0.142E+01 0.262E+01 -.704E-03 0.318E-03 0.666E-03
-.583E+02 0.632E+02 0.308E+01 0.604E+02 -.688E+02 -.264E+01 -.232E+01 0.523E+01 -.176E+00 0.195E-03 -.398E-03 0.112E-02
-.333E+02 -.470E+01 0.727E+02 0.323E+02 0.597E+01 -.782E+02 0.929E+00 -.117E+01 0.544E+01 0.323E-03 -.150E-03 0.945E-03
-.765E+02 -.361E+02 -.170E+02 0.797E+02 0.393E+02 0.188E+02 -.388E+01 -.337E+01 -.169E+01 0.172E-03 -.323E-03 0.802E-03
0.847E+02 0.169E+02 0.360E+00 -.893E+02 -.200E+02 -.236E+00 0.472E+01 0.294E+01 0.682E-01 -.462E-03 -.399E-03 0.714E-03
0.361E+02 -.672E+02 -.420E+02 -.368E+02 0.717E+02 0.456E+02 0.794E+00 -.451E+01 -.341E+01 -.785E-03 -.832E-03 0.387E-03
0.335E+02 -.423E+02 0.596E+02 -.326E+02 0.443E+02 -.649E+02 -.534E+00 -.202E+01 0.524E+01 -.114E-02 -.579E-03 0.116E-02
-.299E+02 0.220E+03 0.136E+03 0.474E+02 -.234E+03 -.159E+03 -.175E+02 0.144E+02 0.229E+02 -.314E-02 0.844E-03 0.137E-02
-.154E+03 0.114E+02 -.203E+03 0.153E+03 -.948E+01 0.234E+03 0.723E+00 -.201E+01 -.314E+02 -.356E-02 -.796E-03 0.260E-02
0.103E+03 -.460E+02 -.206E+03 -.998E+02 0.372E+02 0.234E+03 -.280E+01 0.908E+01 -.281E+02 -.169E-02 0.393E-02 0.569E-02
-----------------------------------------------------------------------------------------------
0.119E+02 -.174E+02 0.278E+02 0.711E-13 -.639E-13 -.853E-13 -.119E+02 0.174E+02 -.279E+02 -.218E-01 -.799E-02 0.379E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28563 10.11949 10.24119 -0.128828 -0.634750 -0.032395
6.44122 11.35555 8.83250 -0.620834 -1.252079 -0.933389
6.96403 12.44126 9.35988 0.789869 1.741194 0.392417
4.98551 7.79984 11.08336 0.210568 0.398311 -0.372057
9.09598 10.04323 10.07210 -0.657746 0.424423 0.248922
3.90220 11.61320 10.63502 0.426559 -0.588223 0.081105
6.09659 11.43601 7.79309 -0.058418 -0.469407 0.131304
7.08637 13.39042 8.80889 -0.034280 -0.224469 0.143723
7.30400 12.42069 10.40316 0.096151 0.370495 -0.135096
5.43556 6.86041 11.41653 0.326045 -0.087353 0.039569
4.75185 8.42284 11.95266 -0.106240 0.028878 0.127298
4.05465 7.53263 10.56633 -0.117134 0.147296 -0.175697
9.52731 9.03839 10.11547 -0.225435 -0.324057 0.270602
8.90564 10.26893 9.01243 -0.061485 0.096705 -0.013291
9.88266 10.74661 10.43207 -0.597597 -0.101598 0.125658
2.97077 11.02064 10.62784 0.162195 -0.147595 0.194291
3.75691 12.47489 11.29632 0.165674 0.006692 0.225510
4.02249 11.99726 9.61195 0.359941 -0.049068 -0.046496
5.89660 8.48628 10.19292 0.012505 0.443359 -0.141099
7.86072 10.15272 10.86423 0.134255 -0.098770 -0.209705
5.01513 10.79407 11.10305 -0.075766 0.320018 0.078826
-----------------------------------------------------------------------------------
total drift: -0.007987 0.018889 -0.038809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.4272600194 eV
energy without entropy= -115.4388580060 energy(sigma->0) = -115.43112601
d Force = 0.3718501E-01[ 0.350E-01, 0.394E-01] d Energy = 0.3727944E-01-0.944E-04
d Force =-0.4005404E+01[-0.398E+01,-0.403E+01] d Ewald =-0.4005421E+01 0.172E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.037279 1 .order -0.037185 -0.039355 -0.035015
(g-gl).g = 0.658E+00 g.g = 0.583E+00 gl.gl = 0.380E+00
g(Force) = 0.583E+00 g(Stress)= 0.000E+00 ortho =-0.205E-01
gamma = 1.73160
trial = 0.07190
opt step = 0.28761 (harmonic = 0.65198) maximal distance =0.03020120
next E = -115.518043 (d E = -0.12806)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6103163E-01 (-0.1516779E+01)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4719405 magnetization -0.0000000
free energy = -0.115488281702E+03 energy without entropy= -0.115499879235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2631807E-01 (-0.3623373E-01)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4817363 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8505
0.8505
free energy = -0.115514599775E+03 energy without entropy= -0.115526197272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.2317918E-02 (-0.1030568E-02)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4785658 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
0.9372 2.1585
free energy = -0.115512281857E+03 energy without entropy= -0.115523879678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1012106E-02 (-0.1175526E-02)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4741189 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
2.0809 0.9682 0.9682
free energy = -0.115513293963E+03 energy without entropy= -0.115524892205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1067089E-03 (-0.2487380E-03)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4757644 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
2.3726 1.1152 1.1152 0.7881
free energy = -0.115513187254E+03 energy without entropy= -0.115524785237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6159533E-04 (-0.6023611E-04)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4768997 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
2.3135 0.9082 0.9082 1.0152 1.0152
free energy = -0.115513248850E+03 energy without entropy= -0.115524846778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6025523E-05 (-0.5818396E-05)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4768997 magnetization -0.0000000
free energy = -0.115513254875E+03 energy without entropy= -0.115524852873E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1623 2 -58.4565 3 -58.7170 4 -59.3881 5 -59.5151
6 -59.6241 7 -42.0948 8 -41.9301 9 -41.9682 10 -41.7487
11 -41.7601 12 -41.7746 13 -41.7626 14 -41.7700 15 -41.7690
16 -41.9235 17 -41.9324 18 -41.9386 19 -80.0311 20 -80.0428
21 -80.2271
E-fermi : -5.7838 XC(G=0): -0.2699 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0300 1.00000
2 -24.4432 1.00000
3 -24.2437 1.00000
4 -19.0451 1.00000
5 -17.0833 1.00000
6 -16.6654 1.00000
7 -16.5114 1.00000
8 -13.8831 1.00000
9 -12.9677 1.00000
10 -11.7788 1.00000
11 -11.6111 1.00000
12 -11.2397 1.00000
13 -10.7579 1.00000
14 -10.6240 1.00000
15 -10.4421 1.00000
16 -10.3959 1.00000
17 -10.2662 1.00000
18 -10.1936 1.00000
19 -9.5771 1.00000
20 -8.3092 1.00000
21 -7.4465 1.00000
22 -7.3066 1.00000
23 -7.0421 1.00000
24 -6.6714 1.00000
25 -6.5539 1.00000
26 -6.5159 1.00000
27 -5.9522 1.00000
28 -1.3982 -0.00000
29 -0.4655 -0.00000
30 -0.2957 0.00000
31 -0.2050 0.00000
32 -0.0768 0.00000
33 0.0018 0.00000
34 0.0808 0.00000
35 0.1115 0.00000
36 0.2513 0.00000
37 0.2870 0.00000
38 0.3087 0.00000
39 0.3996 0.00000
40 0.4496 0.00000
41 0.4526 0.00000
42 0.4617 0.00000
43 0.4698 0.00000
44 0.5006 0.00000
45 0.5515 0.00000
46 0.5930 0.00000
47 0.6053 0.00000
48 0.6354 0.00000
49 0.6755 0.00000
50 0.6789 0.00000
51 0.7170 0.00000
52 0.7796 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0300 1.00000
2 -24.4432 1.00000
3 -24.2437 1.00000
4 -19.0451 1.00000
5 -17.0833 1.00000
6 -16.6654 1.00000
7 -16.5114 1.00000
8 -13.8831 1.00000
9 -12.9677 1.00000
10 -11.7788 1.00000
11 -11.6111 1.00000
12 -11.2397 1.00000
13 -10.7579 1.00000
14 -10.6240 1.00000
15 -10.4421 1.00000
16 -10.3959 1.00000
17 -10.2662 1.00000
18 -10.1936 1.00000
19 -9.5771 1.00000
20 -8.3092 1.00000
21 -7.4465 1.00000
22 -7.3066 1.00000
23 -7.0421 1.00000
24 -6.6714 1.00000
25 -6.5539 1.00000
26 -6.5159 1.00000
27 -5.9522 1.00000
28 -1.3982 -0.00000
29 -0.4655 -0.00000
30 -0.2957 0.00000
31 -0.2050 0.00000
32 -0.0768 0.00000
33 0.0018 0.00000
34 0.0808 0.00000
35 0.1115 0.00000
36 0.2513 0.00000
37 0.2870 0.00000
38 0.3087 0.00000
39 0.3996 0.00000
40 0.4496 0.00000
41 0.4526 0.00000
42 0.4617 0.00000
43 0.4698 0.00000
44 0.5006 0.00000
45 0.5515 0.00000
46 0.5930 0.00000
47 0.6053 0.00000
48 0.6354 0.00000
49 0.6755 0.00000
50 0.6789 0.00000
51 0.7170 0.00000
52 0.7796 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.661 27.439 -0.003 0.013 0.002 -0.006 0.025 0.005
27.439 38.298 -0.004 0.018 0.003 -0.008 0.034 0.006
-0.003 -0.004 4.350 0.003 -0.000 8.116 0.005 -0.000
0.013 0.018 0.003 4.352 -0.000 0.005 8.119 -0.000
0.002 0.003 -0.000 -0.000 4.350 -0.000 -0.000 8.115
-0.006 -0.008 8.116 0.005 -0.000 15.152 0.009 -0.000
0.025 0.034 0.005 8.119 -0.000 0.009 15.158 -0.000
0.005 0.006 -0.000 -0.000 8.115 -0.000 -0.000 15.151
pseudopotential strength for first ion, spin component: 2
19.661 27.439 -0.003 0.013 0.002 -0.006 0.025 0.005
27.439 38.298 -0.004 0.018 0.003 -0.008 0.034 0.006
-0.003 -0.004 4.350 0.003 -0.000 8.116 0.005 -0.000
0.013 0.018 0.003 4.352 -0.000 0.005 8.119 -0.000
0.002 0.003 -0.000 -0.000 4.350 -0.000 -0.000 8.115
-0.006 -0.008 8.116 0.005 -0.000 15.152 0.009 -0.000
0.025 0.034 0.005 8.119 -0.000 0.009 15.158 -0.000
0.005 0.006 -0.000 -0.000 8.115 -0.000 -0.000 15.151
total augmentation occupancy for first ion, spin component: 1
10.165 -5.140 -0.357 1.100 -0.162 0.159 -0.447 0.066
-5.140 2.795 0.293 -0.841 0.096 -0.116 0.308 -0.037
-0.357 0.293 5.148 -0.105 -0.120 -1.627 -0.034 0.048
1.100 -0.841 -0.105 3.698 -0.243 -0.033 -1.054 0.084
-0.162 0.096 -0.120 -0.243 5.560 0.047 0.084 -1.789
0.159 -0.116 -1.627 -0.033 0.047 0.537 0.028 -0.018
-0.447 0.308 -0.034 -1.054 0.084 0.028 0.316 -0.031
0.066 -0.037 0.048 0.084 -1.789 -0.018 -0.031 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 1394.91823 2255.77067 978.45590 26.41085 -411.15396 -339.11638
Hartree 1922.63659 2843.43626 1786.18666 7.96974 -335.52827 -278.61203
E(xc) -215.18539 -214.98253 -215.22289 0.16034 -0.18428 0.01450
Local -3874.71876 -5670.92762 -3335.13563 -33.67117 744.94898 613.34462
n-local -87.42856 -94.75615 -97.95789 -1.38526 -3.29761 -3.56192
augment 13.45343 15.68171 15.85022 0.36576 0.57570 0.92688
Kinetic 836.32786 861.10762 864.50506 1.73519 6.29965 8.07183
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0524547 -3.7258958 -2.3744277 1.5854515 1.6602053 1.0675113
in kB -1.2086365 -0.4974621 -0.3170212 0.2116812 0.2216619 0.1425285
external PRESSURE = -0.6743733 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.400E+01 0.108E+02 0.469E+02 0.303E+01 -.934E+01 -.508E+02 0.889E+00 -.206E+01 0.356E+01 -.421E-02 -.102E-01 0.108E-01
0.262E+02 0.217E+01 0.193E+03 -.271E+02 -.664E+01 -.193E+03 0.423E+00 0.329E+01 -.751E-01 -.318E-02 -.655E-02 0.397E-02
-.730E+02 -.216E+03 0.369E+02 0.738E+02 0.218E+03 -.367E+02 -.169E+00 -.110E+00 -.267E+00 0.796E-03 -.263E-02 0.411E-02
0.118E+03 0.174E+03 -.938E+02 -.121E+03 -.177E+03 0.977E+02 0.423E+01 0.319E+01 -.443E+01 -.456E-02 -.969E-03 0.342E-02
-.226E+03 0.312E+02 0.497E+02 0.231E+03 -.317E+02 -.530E+02 -.571E+01 0.691E+00 0.346E+01 -.569E-02 -.174E-02 0.139E-01
0.202E+03 -.119E+03 0.564E+01 -.207E+03 0.122E+03 -.756E+01 0.536E+01 -.391E+01 0.202E+01 -.439E-02 -.103E-01 0.815E-02
0.210E+02 -.842E+01 0.853E+02 -.229E+02 0.845E+01 -.907E+02 0.181E+01 -.364E+00 0.536E+01 -.766E-03 -.700E-03 0.130E-02
-.151E+02 -.748E+02 0.367E+02 0.157E+02 0.793E+02 -.393E+02 -.617E+00 -.469E+01 0.277E+01 0.229E-03 -.100E-03 0.122E-02
-.323E+02 -.492E+02 -.507E+02 0.342E+02 0.494E+02 0.561E+02 -.182E+01 0.942E-01 -.547E+01 0.536E-03 -.902E-03 0.167E-02
-.132E+02 0.793E+02 -.308E+02 0.158E+02 -.842E+02 0.326E+02 -.245E+01 0.489E+01 -.169E+01 -.226E-03 -.705E-04 0.122E-02
0.335E+02 0.129E+01 -.723E+02 -.348E+02 0.209E+01 0.770E+02 0.123E+01 -.331E+01 -.459E+01 -.128E-02 0.167E-03 0.108E-02
0.718E+02 0.426E+02 0.215E+02 -.769E+02 -.439E+02 -.244E+02 0.485E+01 0.140E+01 0.273E+01 -.900E-03 0.470E-03 0.130E-02
-.580E+02 0.634E+02 0.239E+01 0.599E+02 -.688E+02 -.194E+01 -.224E+01 0.517E+01 -.228E+00 -.780E-03 -.837E-03 0.287E-02
-.339E+02 -.479E+01 0.727E+02 0.329E+02 0.602E+01 -.781E+02 0.898E+00 -.121E+01 0.542E+01 -.191E-03 -.427E-03 0.262E-02
-.773E+02 -.361E+02 -.168E+02 0.809E+02 0.397E+02 0.188E+02 -.399E+01 -.346E+01 -.169E+01 -.760E-03 -.686E-03 0.221E-02
0.850E+02 0.176E+02 -.808E-01 -.897E+02 -.208E+02 0.211E+00 0.477E+01 0.302E+01 0.304E-01 0.980E-04 -.181E-02 0.162E-02
0.366E+02 -.678E+02 -.418E+02 -.373E+02 0.724E+02 0.455E+02 0.785E+00 -.457E+01 -.340E+01 -.889E-03 -.272E-02 0.855E-03
0.335E+02 -.425E+02 0.598E+02 -.326E+02 0.445E+02 -.652E+02 -.611E+00 -.205E+01 0.526E+01 -.184E-02 -.213E-02 0.274E-02
-.274E+02 0.220E+03 0.139E+03 0.443E+02 -.234E+03 -.162E+03 -.171E+02 0.147E+02 0.235E+02 -.850E-02 -.102E-02 -.189E-02
-.154E+03 0.957E+01 -.204E+03 0.154E+03 -.683E+01 0.236E+03 0.742E+00 -.286E+01 -.314E+02 -.134E-01 -.129E-02 0.564E-02
0.991E+02 -.486E+02 -.211E+03 -.954E+02 0.413E+02 0.240E+03 -.380E+01 0.745E+01 -.288E+02 0.458E-03 0.715E-02 0.137E-01
-----------------------------------------------------------------------------------------------
0.125E+02 -.152E+02 0.278E+02 0.142E-13 -.142E-13 0.000E+00 -.125E+02 0.153E+02 -.279E+02 -.494E-01 -.373E-01 0.825E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28060 10.12602 10.24592 -0.085075 -0.654556 -0.370071
6.44090 11.35444 8.81634 -0.465816 -1.187591 -0.232424
6.96458 12.43981 9.35796 0.607872 1.572037 -0.061867
4.98410 7.80116 11.07811 0.567249 0.451120 -0.523991
9.07838 10.04226 10.08269 -0.693789 0.175897 0.107339
3.91035 11.60470 10.64183 0.563614 -0.401199 0.107963
6.08877 11.41461 7.78634 -0.071926 -0.338440 -0.083986
7.08877 13.38646 8.80251 -0.026315 -0.198738 0.155835
7.30463 12.42829 10.39783 0.087721 0.287658 -0.058371
5.45623 6.86809 11.40127 0.206488 -0.075493 0.058508
4.75489 8.42395 11.94667 -0.099962 0.058504 0.163202
4.06046 7.54082 10.55672 -0.256776 0.045774 -0.192533
9.50424 9.02963 10.13552 -0.286570 -0.155260 0.219887
8.89356 10.27384 9.02246 -0.060485 0.017574 -0.011927
9.86137 10.73963 10.43377 -0.388109 0.051236 0.252416
2.98844 11.00756 10.64115 0.032233 -0.236274 0.163772
3.76523 12.46947 11.29482 0.087679 0.078560 0.278106
4.04072 11.98907 9.62301 0.288944 -0.045413 -0.148415
5.89428 8.49013 10.17272 -0.143521 0.499583 0.045169
7.84595 10.16869 10.86713 0.217513 -0.120504 -0.058664
5.03535 10.81672 11.11621 -0.080973 0.175524 0.190053
-----------------------------------------------------------------------------------
total drift: -0.010534 0.025181 -0.039558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.5132548750 eV
energy without entropy= -115.5248528726 energy(sigma->0) = -115.51712087
d Force = 0.8613692E-01[ 0.672E-01, 0.105E+00] d Energy = 0.8599486E-01 0.142E-03
d Force =-0.1175724E+02[-0.116E+02,-0.120E+02] d Ewald =-0.1175767E+02 0.430E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5105344E-01 (-0.6029391E+01)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4670109 magnetization -0.0000000
free energy = -0.115462195411E+03 energy without entropy= -0.115473793697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1214687E+00 (-0.1629198E+00)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4932597 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7978
0.7978
free energy = -0.115583664110E+03 energy without entropy= -0.115595263942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.1278964E-01 (-0.4880037E-02)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4848558 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
0.9239 2.1247
free energy = -0.115570874469E+03 energy without entropy= -0.115582474723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1820998E-02 (-0.6647323E-02)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4715460 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
2.0745 0.8797 0.8797
free energy = -0.115572695467E+03 energy without entropy= -0.115584296227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.9190289E-03 (-0.1223018E-02)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4753226 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
2.3606 1.0716 1.0716 0.7980
free energy = -0.115571776438E+03 energy without entropy= -0.115583377382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1708709E-03 (-0.4643802E-03)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4794154 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
2.2794 0.9345 0.9345 0.9774 0.9774
free energy = -0.115571947309E+03 energy without entropy= -0.115583548586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1655432E-04 (-0.3416935E-04)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4785918 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
2.4581 1.0613 1.0613 0.7833 1.3094 1.3094
free energy = -0.115571963864E+03 energy without entropy= -0.115583565308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1151028E-03 (-0.1521917E-04)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4782430 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
2.4967 1.5988 0.9694 0.9694 1.2431 0.9249 0.8389
free energy = -0.115572078967E+03 energy without entropy= -0.115583680766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6186394E-04 (-0.1742548E-05)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4783412 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
2.5370 1.9693 1.0189 1.0189 1.2237 1.2237 0.9480 0.7899
free energy = -0.115572140830E+03 energy without entropy= -0.115583742682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9345378E-04 (-0.3471647E-05)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4785624 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
2.6254 1.9745 1.0251 1.0251 1.1742 1.1742 0.7890 1.0299 0.9995
free energy = -0.115572234284E+03 energy without entropy= -0.115583836233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5922179E-04 (-0.4685224E-06)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4785759 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
3.1030 2.5379 1.0204 1.0204 1.4548 1.4548 1.0917 1.0917 0.8108 0.8108
free energy = -0.115572293506E+03 energy without entropy= -0.115583895604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1198619E-03 (-0.1198716E-05)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4785948 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4900
4.0880 2.5651 1.7461 1.0224 1.0224 1.2565 1.0554 1.0554 0.9064 0.9064
0.7653
free energy = -0.115572413368E+03 energy without entropy= -0.115584015688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4524123E-04 (-0.4348491E-06)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4785699 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
4.9181 2.5655 1.8139 1.0337 1.0337 1.2324 1.2324 1.2871 1.0276 1.0276
0.7967 0.7037
free energy = -0.115572458609E+03 energy without entropy= -0.115584060957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4103741E-04 (-0.3037457E-06)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4785329 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
5.2601 2.5687 2.0852 1.4475 1.4475 1.0196 1.0196 1.0243 1.0243 0.9323
0.8524 0.8524 0.7600
free energy = -0.115572499647E+03 energy without entropy= -0.115584101989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1813740E-04 (-0.9744277E-07)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4785307 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6179
5.8676 2.6041 2.3253 1.7110 1.0510 1.0510 1.1445 1.1445 1.3544 1.0699
1.0699 0.8122 0.7965 0.6480
free energy = -0.115572517784E+03 energy without entropy= -0.115584120155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1733280E-04 (-0.1307286E-06)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4785291 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
6.7220 2.7528 2.4799 2.0024 1.0412 1.0412 1.1569 1.1569 1.2166 1.2166
1.0050 0.8134 0.8134 0.6714 0.6714
free energy = -0.115572535117E+03 energy without entropy= -0.115584137518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6347961E-05 (-0.3764765E-07)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4785291 magnetization -0.0000000
free energy = -0.115572541465E+03 energy without entropy= -0.115584143859E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0675 2 -58.4211 3 -58.6921 4 -59.4261 5 -59.4887
6 -59.6096 7 -42.2066 8 -41.8378 9 -42.0337 10 -41.7824
11 -41.8981 12 -41.9542 13 -41.6584 14 -41.7149 15 -41.8975
16 -42.0647 17 -41.9643 18 -41.9731 19 -79.9788 20 -80.0773
21 -80.3001
E-fermi : -5.8003 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 -25.1217 1.00000
2 -24.5651 1.00000
3 -24.1877 1.00000
4 -18.9167 1.00000
5 -17.1336 1.00000
6 -16.6962 1.00000
7 -16.5414 1.00000
8 -13.9128 1.00000
9 -12.9732 1.00000
10 -11.7330 1.00000
11 -11.5996 1.00000
12 -11.2555 1.00000
13 -10.8238 1.00000
14 -10.6581 1.00000
15 -10.5119 1.00000
16 -10.4281 1.00000
17 -10.3272 1.00000
18 -10.2182 1.00000
19 -9.6688 1.00000
20 -8.2277 1.00000
21 -7.4792 1.00000
22 -7.3239 1.00000
23 -7.0202 1.00000
24 -6.6830 1.00000
25 -6.5654 1.00000
26 -6.4936 1.00001
27 -5.9687 0.99999
28 -1.4111 -0.00000
29 -0.4606 0.00000
30 -0.2392 0.00000
31 -0.1856 0.00000
32 -0.0422 0.00000
33 0.0137 0.00000
34 0.0967 0.00000
35 0.1278 0.00000
36 0.2746 0.00000
37 0.2906 0.00000
38 0.3180 0.00000
39 0.4238 0.00000
40 0.4583 0.00000
41 0.4609 0.00000
42 0.4700 0.00000
43 0.4915 0.00000
44 0.5186 0.00000
45 0.5528 0.00000
46 0.5875 0.00000
47 0.6296 0.00000
48 0.6738 0.00000
49 0.6822 0.00000
50 0.6986 0.00000
51 0.7310 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 -25.1217 1.00000
2 -24.5651 1.00000
3 -24.1877 1.00000
4 -18.9167 1.00000
5 -17.1336 1.00000
6 -16.6962 1.00000
7 -16.5414 1.00000
8 -13.9128 1.00000
9 -12.9732 1.00000
10 -11.7330 1.00000
11 -11.5996 1.00000
12 -11.2555 1.00000
13 -10.8238 1.00000
14 -10.6581 1.00000
15 -10.5119 1.00000
16 -10.4281 1.00000
17 -10.3272 1.00000
18 -10.2182 1.00000
19 -9.6688 1.00000
20 -8.2277 1.00000
21 -7.4792 1.00000
22 -7.3239 1.00000
23 -7.0202 1.00000
24 -6.6830 1.00000
25 -6.5654 1.00000
26 -6.4936 1.00001
27 -5.9687 0.99999
28 -1.4111 -0.00000
29 -0.4606 0.00000
30 -0.2392 0.00000
31 -0.1856 0.00000
32 -0.0422 0.00000
33 0.0137 0.00000
34 0.0967 0.00000
35 0.1278 0.00000
36 0.2746 0.00000
37 0.2906 0.00000
38 0.3180 0.00000
39 0.4238 0.00000
40 0.4583 0.00000
41 0.4609 0.00000
42 0.4700 0.00000
43 0.4915 0.00000
44 0.5186 0.00000
45 0.5528 0.00000
46 0.5875 0.00000
47 0.6296 0.00000
48 0.6738 0.00000
49 0.6822 0.00000
50 0.6986 0.00000
51 0.7310 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
19.653 27.428 -0.003 0.015 0.001 -0.005 0.027 0.003
27.428 38.283 -0.004 0.020 0.002 -0.008 0.038 0.004
-0.003 -0.004 4.350 0.003 -0.000 8.115 0.005 -0.000
0.015 0.020 0.003 4.351 -0.000 0.005 8.118 -0.000
0.001 0.002 -0.000 -0.000 4.350 -0.000 -0.000 8.116
-0.005 -0.008 8.115 0.005 -0.000 15.150 0.010 -0.001
0.027 0.038 0.005 8.118 -0.000 0.010 15.156 -0.000
0.003 0.004 -0.000 -0.000 8.116 -0.001 -0.000 15.152
pseudopotential strength for first ion, spin component: 2
19.653 27.428 -0.003 0.015 0.001 -0.005 0.027 0.003
27.428 38.283 -0.004 0.020 0.002 -0.008 0.038 0.004
-0.003 -0.004 4.350 0.003 -0.000 8.115 0.005 -0.000
0.015 0.020 0.003 4.351 -0.000 0.005 8.118 -0.000
0.001 0.002 -0.000 -0.000 4.350 -0.000 -0.000 8.116
-0.005 -0.008 8.115 0.005 -0.000 15.150 0.010 -0.001
0.027 0.038 0.005 8.118 -0.000 0.010 15.156 -0.000
0.003 0.004 -0.000 -0.000 8.116 -0.001 -0.000 15.152
total augmentation occupancy for first ion, spin component: 1
10.419 -5.300 -0.214 1.308 -0.023 0.099 -0.523 0.011
-5.300 2.895 0.195 -0.962 0.009 -0.077 0.350 -0.005
-0.214 0.195 5.142 0.117 -0.184 -1.625 -0.113 0.072
1.308 -0.962 0.117 3.817 -0.215 -0.113 -1.100 0.074
-0.023 0.009 -0.184 -0.215 5.749 0.071 0.074 -1.861
0.099 -0.077 -1.625 -0.113 0.071 0.537 0.057 -0.027
-0.523 0.350 -0.113 -1.100 0.074 0.057 0.334 -0.027
0.011 -0.005 0.072 0.074 -1.861 -0.027 -0.027 0.630
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 1391.77413 2247.12317 1012.58296 24.90164 -382.09083 -327.85846
Hartree 1914.51764 2844.72000 1814.66092 10.22145 -319.19987 -273.08383
E(xc) -215.36932 -215.17938 -215.37842 0.15467 -0.16811 0.03016
Local -3861.75972 -5665.18757 -3397.51631 -34.93453 701.21064 597.50983
n-local -87.16701 -95.11697 -97.99528 -1.61073 -2.65538 -3.53756
augment 13.41262 15.71727 15.81077 0.39241 0.45438 0.90292
Kinetic 836.67441 863.07975 864.94867 2.26672 3.91174 7.45271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9731023 -3.8995865 -1.9425449 1.3916291 1.4625724 1.4157640
in kB -0.9310122 -0.5206524 -0.2593585 0.1858031 0.1952750 0.1890254
external PRESSURE = -0.5703410 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.107E+01 0.149E+02 0.477E+02 -.163E+01 -.135E+02 -.515E+02 0.541E+00 -.216E+01 0.274E+01 -.162E-03 0.509E-03 0.286E-03
0.247E+02 0.544E+00 0.196E+03 -.252E+02 -.479E+01 -.195E+03 0.395E+00 0.321E+01 0.618E+00 -.819E-04 0.123E-04 -.619E-04
-.722E+02 -.214E+03 0.385E+02 0.726E+02 0.216E+03 -.387E+02 -.213E+00 -.124E+00 -.795E+00 0.182E-04 0.114E-03 0.915E-04
0.116E+03 0.173E+03 -.943E+02 -.119E+03 -.175E+03 0.979E+02 0.435E+01 0.328E+01 -.437E+01 -.238E-03 -.213E-03 0.288E-03
-.228E+03 0.374E+02 0.492E+02 0.234E+03 -.385E+02 -.528E+02 -.585E+01 0.737E+00 0.341E+01 -.145E-03 0.575E-04 0.716E-04
0.209E+03 -.114E+03 0.688E+01 -.214E+03 0.118E+03 -.895E+01 0.577E+01 -.349E+01 0.224E+01 0.638E-03 -.308E-03 0.228E-03
0.221E+02 -.646E+01 0.856E+02 -.242E+02 0.646E+01 -.917E+02 0.202E+01 -.100E+00 0.555E+01 -.128E-04 0.646E-05 0.201E-04
-.153E+02 -.747E+02 0.374E+02 0.159E+02 0.791E+02 -.400E+02 -.625E+00 -.463E+01 0.282E+01 -.120E-04 -.217E-04 0.140E-04
-.327E+02 -.505E+02 -.501E+02 0.347E+02 0.507E+02 0.558E+02 -.188E+01 -.349E-01 -.557E+01 -.127E-04 -.110E-04 0.231E-04
-.154E+02 0.788E+02 -.300E+02 0.180E+02 -.836E+02 0.316E+02 -.271E+01 0.476E+01 -.154E+01 -.115E-04 -.854E-04 0.597E-04
0.331E+02 0.139E+01 -.720E+02 -.344E+02 0.207E+01 0.769E+02 0.120E+01 -.334E+01 -.464E+01 -.248E-04 0.166E-04 0.817E-04
0.722E+02 0.423E+02 0.221E+02 -.778E+02 -.439E+02 -.253E+02 0.498E+01 0.136E+01 0.293E+01 -.751E-04 -.540E-04 0.404E-05
-.572E+02 0.638E+02 0.101E+01 0.589E+02 -.687E+02 -.571E+00 -.210E+01 0.504E+01 -.323E+00 0.980E-05 -.329E-04 0.157E-04
-.351E+02 -.495E+01 0.726E+02 0.342E+02 0.610E+01 -.780E+02 0.836E+00 -.129E+01 0.539E+01 -.403E-04 0.222E-04 -.300E-04
-.790E+02 -.363E+02 -.166E+02 0.833E+02 0.403E+02 0.188E+02 -.422E+01 -.364E+01 -.169E+01 0.106E-04 0.272E-04 0.289E-04
0.854E+02 0.189E+02 -.996E+00 -.905E+02 -.225E+02 0.115E+01 0.487E+01 0.318E+01 -.477E-01 -.115E-04 -.238E-04 0.158E-04
0.377E+02 -.688E+02 -.413E+02 -.385E+02 0.737E+02 0.451E+02 0.763E+00 -.469E+01 -.337E+01 0.358E-04 -.123E-04 0.351E-04
0.335E+02 -.429E+02 0.601E+02 -.326E+02 0.450E+02 -.657E+02 -.768E+00 -.212E+01 0.531E+01 0.497E-04 -.706E-05 -.181E-04
-.226E+02 0.220E+03 0.144E+03 0.384E+02 -.235E+03 -.168E+03 -.162E+02 0.152E+02 0.246E+02 0.119E-03 -.826E-05 0.150E-03
-.155E+03 0.592E+01 -.208E+03 0.155E+03 -.146E+01 0.239E+03 0.758E+00 -.463E+01 -.312E+02 -.610E-04 0.148E-03 0.380E-03
0.925E+02 -.544E+02 -.220E+03 -.869E+02 0.502E+02 0.250E+03 -.578E+01 0.407E+01 -.300E+02 0.121E-03 -.607E-04 0.165E-03
-----------------------------------------------------------------------------------------------
0.139E+02 -.105E+02 0.280E+02 0.000E+00 0.142E-13 0.853E-13 -.139E+02 0.105E+02 -.280E+02 0.115E-03 0.750E-04 0.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27056 10.13909 10.25538 -0.015777 -0.723196 -1.060861
6.44026 11.35221 8.78403 -0.161756 -1.041977 1.153934
6.96568 12.43689 9.35411 0.255953 1.255850 -0.976938
4.98128 7.80380 11.06763 1.291047 0.505967 -0.780578
9.04318 10.04031 10.10387 -0.799386 -0.343205 -0.172296
3.92665 11.58769 10.65546 0.850807 -0.025596 0.167168
6.07314 11.37180 7.77285 -0.115221 -0.106566 -0.516664
7.09358 13.37855 8.78977 -0.009664 -0.146939 0.179643
7.30589 12.44349 10.38715 0.076439 0.132045 0.099471
5.49756 6.88344 11.37074 -0.052639 -0.021409 0.085477
4.76096 8.42618 11.93469 -0.090050 0.120601 0.235453
4.07208 7.55722 10.53750 -0.547187 -0.153238 -0.246124
9.45810 9.01211 10.17561 -0.403071 0.181553 0.114653
8.86940 10.28365 9.04252 -0.064057 -0.141189 -0.008697
9.81879 10.72566 10.43717 0.061094 0.380625 0.512679
3.02379 10.98140 10.66777 -0.222539 -0.426594 0.111109
3.78187 12.45864 11.29181 -0.075691 0.219829 0.374215
4.07717 11.97269 9.64512 0.146433 -0.042391 -0.353200
5.88965 8.49785 10.13233 -0.424053 0.643865 0.409632
7.81642 10.20063 10.87294 0.424222 -0.175095 0.252531
5.07578 10.86202 11.14254 -0.124903 -0.092939 0.419393
-----------------------------------------------------------------------------------
total drift: -0.011299 -0.002802 0.005144
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.5725414647 eV
energy without entropy= -115.5841438592 energy(sigma->0) = -115.57640893
d Force = 0.5907920E-01[-0.163E-01, 0.134E+00] d Energy = 0.5928659E-01-0.207E-03
d Force =-0.2233267E+02[-0.215E+02,-0.231E+02] d Ewald =-0.2233541E+02 0.274E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8795209E-01 (-0.1128666E+01)
number of electron 54.0000038 magnetization 0.0000000
augmentation part 2.4722519 magnetization -0.0000000
free energy = -0.115660487204E+03 energy without entropy= -0.115672096009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1563300E-01 (-0.2557807E-01)
number of electron 54.0000038 magnetization 0.0000000
augmentation part 2.4839640 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
0.8648
free energy = -0.115676120202E+03 energy without entropy= -0.115687731195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.2321559E-02 (-0.8500199E-03)
number of electron 54.0000038 magnetization 0.0000000
augmentation part 2.4801204 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
0.9433 2.0246
free energy = -0.115673798643E+03 energy without entropy= -0.115685405037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7493005E-03 (-0.9143561E-03)
number of electron 54.0000038 magnetization 0.0000000
augmentation part 2.4760630 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
2.1596 1.0021 1.0021
free energy = -0.115674547944E+03 energy without entropy= -0.115686154234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.3958783E-04 (-0.1945315E-03)
number of electron 54.0000038 magnetization 0.0000000
augmentation part 2.4777511 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
2.3443 1.1131 1.1131 0.8105
free energy = -0.115674508356E+03 energy without entropy= -0.115686116788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3186518E-04 (-0.4577361E-04)
number of electron 54.0000038 magnetization 0.0000000
augmentation part 2.4788101 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
2.3040 1.0212 1.0212 1.0358 1.0358
free energy = -0.115674540221E+03 energy without entropy= -0.115686149147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1551345E-04 (-0.5072324E-05)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4783918 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
2.5213 1.3739 1.3739 1.0672 1.0672 0.8120
free energy = -0.115674555734E+03 energy without entropy= -0.115686164645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4347264E-04 (-0.2223827E-05)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4782326 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
2.6077 1.6840 1.3270 0.9656 0.9656 0.8800 0.8800
free energy = -0.115674599207E+03 energy without entropy= -0.115686208252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2369304E-04 (-0.5861559E-06)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4783376 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
2.6060 2.0537 1.0905 1.0905 1.2146 1.2146 0.8704 0.8704
free energy = -0.115674622900E+03 energy without entropy= -0.115686232176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4371022E-04 (-0.1215138E-05)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4785075 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
2.6353 2.2318 1.4672 1.4672 1.0364 1.0364 0.9012 0.9012 0.7844
free energy = -0.115674666610E+03 energy without entropy= -0.115686276170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3240625E-04 (-0.2913407E-06)
number of electron 54.0000038 magnetization 0.0000000
augmentation part 2.4785086 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
3.0084 2.4334 1.7484 1.0995 1.0995 1.2221 1.1423 1.1423 0.8358 0.7696
free energy = -0.115674699017E+03 energy without entropy= -0.115686308671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2991109E-04 (-0.3085025E-06)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4784625 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
4.0405 2.4767 1.6803 1.0994 1.0994 1.3502 1.3502 1.0704 0.8728 0.8728
0.7974
free energy = -0.115674728928E+03 energy without entropy= -0.115686338596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2170185E-04 (-0.2476992E-06)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4784278 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
4.9242 2.4864 1.8456 1.1089 1.1089 1.3229 1.3229 1.0704 1.0704 0.9670
0.8254 0.6540
free energy = -0.115674750630E+03 energy without entropy= -0.115686360316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1013165E-04 (-0.8848701E-07)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4784294 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6181
5.5275 2.5084 2.0486 1.5839 1.5839 1.1207 1.1207 1.2611 1.0342 1.0342
0.8651 0.7227 0.6248
free energy = -0.115674760761E+03 energy without entropy= -0.115686370472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1040301E-04 (-0.6962401E-07)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4784440 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6661
6.2476 2.7021 2.3786 1.8201 1.1616 1.1616 1.1897 1.1897 1.1039 1.0542
1.0542 0.8532 0.8055 0.6025
free energy = -0.115674771164E+03 energy without entropy= -0.115686380887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5498453E-05 (-0.2634611E-07)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4784440 magnetization -0.0000001
free energy = -0.115674776663E+03 energy without entropy= -0.115686386376E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0735 2 -58.4691 3 -58.7240 4 -59.4892 5 -59.4622
6 -59.5827 7 -42.1343 8 -42.0281 9 -41.9697 10 -41.7994
11 -41.8657 12 -41.8916 13 -41.6233 14 -41.7076 15 -41.8041
16 -41.9740 17 -41.9020 18 -41.9276 19 -80.0899 20 -80.0914
21 -80.2991
E-fermi : -5.8407 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 -25.1927 1.00000
2 -24.6385 1.00000
3 -24.3414 1.00000
4 -18.8488 1.00000
5 -17.0939 1.00000
6 -16.6702 1.00000
7 -16.5146 1.00000
8 -13.9712 1.00000
9 -12.9691 1.00000
10 -11.7643 1.00000
11 -11.6426 1.00000
12 -11.3002 1.00000
13 -10.8407 1.00000
14 -10.6574 1.00000
15 -10.5315 1.00000
16 -10.4152 1.00000
17 -10.3330 1.00000
18 -10.2523 1.00000
19 -9.6150 1.00000
20 -8.2737 1.00000
21 -7.5185 1.00000
22 -7.3145 1.00000
23 -6.9995 1.00000
24 -6.6970 1.00000
25 -6.5719 1.00000
26 -6.5112 1.00001
27 -6.0091 0.99999
28 -1.5176 -0.00000
29 -0.4650 0.00000
30 -0.2144 0.00000
31 -0.1648 0.00000
32 -0.0154 0.00000
33 0.0106 0.00000
34 0.0975 0.00000
35 0.1285 0.00000
36 0.2752 0.00000
37 0.2930 0.00000
38 0.3234 0.00000
39 0.4302 0.00000
40 0.4577 0.00000
41 0.4663 0.00000
42 0.4761 0.00000
43 0.4956 0.00000
44 0.5212 0.00000
45 0.5523 0.00000
46 0.5978 0.00000
47 0.6365 0.00000
48 0.6654 0.00000
49 0.6908 0.00000
50 0.7099 0.00000
51 0.7245 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 -25.1927 1.00000
2 -24.6385 1.00000
3 -24.3414 1.00000
4 -18.8488 1.00000
5 -17.0939 1.00000
6 -16.6702 1.00000
7 -16.5146 1.00000
8 -13.9712 1.00000
9 -12.9691 1.00000
10 -11.7643 1.00000
11 -11.6426 1.00000
12 -11.3002 1.00000
13 -10.8407 1.00000
14 -10.6574 1.00000
15 -10.5315 1.00000
16 -10.4152 1.00000
17 -10.3330 1.00000
18 -10.2523 1.00000
19 -9.6150 1.00000
20 -8.2737 1.00000
21 -7.5185 1.00000
22 -7.3145 1.00000
23 -6.9995 1.00000
24 -6.6970 1.00000
25 -6.5719 1.00000
26 -6.5112 1.00001
27 -6.0091 0.99999
28 -1.5176 -0.00000
29 -0.4650 0.00000
30 -0.2144 0.00000
31 -0.1648 0.00000
32 -0.0154 0.00000
33 0.0106 0.00000
34 0.0975 0.00000
35 0.1285 0.00000
36 0.2752 0.00000
37 0.2931 0.00000
38 0.3235 0.00000
39 0.4302 0.00000
40 0.4577 0.00000
41 0.4663 0.00000
42 0.4761 0.00000
43 0.4956 0.00000
44 0.5212 0.00000
45 0.5524 0.00000
46 0.5979 0.00000
47 0.6365 0.00000
48 0.6654 0.00000
49 0.6908 0.00000
50 0.7100 0.00000
51 0.7245 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
19.656 27.431 -0.004 0.013 0.001 -0.008 0.025 0.002
27.431 38.288 -0.006 0.019 0.001 -0.011 0.035 0.002
-0.004 -0.006 4.351 0.003 -0.000 8.117 0.005 -0.000
0.013 0.019 0.003 4.352 0.000 0.005 8.120 0.000
0.001 0.001 -0.000 0.000 4.351 -0.000 0.000 8.118
-0.008 -0.011 8.117 0.005 -0.000 15.154 0.009 -0.000
0.025 0.035 0.005 8.120 0.000 0.009 15.158 0.000
0.002 0.002 -0.000 0.000 8.118 -0.000 0.000 15.155
pseudopotential strength for first ion, spin component: 2
19.656 27.431 -0.004 0.013 0.001 -0.008 0.025 0.002
27.431 38.288 -0.006 0.019 0.001 -0.011 0.035 0.002
-0.004 -0.006 4.351 0.003 -0.000 8.117 0.005 -0.000
0.013 0.019 0.003 4.352 0.000 0.005 8.120 0.000
0.001 0.001 -0.000 0.000 4.351 -0.000 0.000 8.118
-0.008 -0.011 8.117 0.005 -0.000 15.154 0.009 -0.000
0.025 0.035 0.005 8.120 0.000 0.009 15.158 0.000
0.002 0.002 -0.000 0.000 8.118 -0.000 0.000 15.155
total augmentation occupancy for first ion, spin component: 1
10.491 -5.339 -0.286 1.254 0.011 0.128 -0.505 -0.003
-5.339 2.915 0.242 -0.928 -0.012 -0.096 0.340 0.003
-0.286 0.242 5.269 0.126 -0.117 -1.672 -0.119 0.046
1.254 -0.928 0.126 3.882 -0.184 -0.118 -1.122 0.062
0.011 -0.012 -0.117 -0.184 5.655 0.046 0.062 -1.824
0.128 -0.096 -1.672 -0.118 0.046 0.555 0.059 -0.018
-0.505 0.340 -0.119 -1.122 0.062 0.059 0.342 -0.022
-0.003 0.003 0.046 0.062 -1.824 -0.018 -0.022 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 1384.07576 2251.72185 1026.82718 26.26755 -377.94320 -327.43113
Hartree 1909.98473 2847.39071 1826.83673 11.43207 -313.14271 -271.10355
E(xc) -215.32068 -215.15869 -215.33315 0.14715 -0.16676 0.02253
Local -3849.78263 -5672.41839 -3424.27663 -37.93660 690.05599 594.47157
n-local -87.27294 -94.66957 -97.69037 -1.43759 -2.59461 -3.40371
augment 13.46502 15.71361 15.79159 0.39173 0.44257 0.88703
Kinetic 837.08029 862.21856 864.38382 1.99816 3.79428 7.39051
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8263119 -4.2577691 -2.5166793 0.8624753 0.4455552 0.8332567
in kB -0.9114135 -0.5684751 -0.3360139 0.1151532 0.0594882 0.1112521
external PRESSURE = -0.6053008 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.264E+01 0.152E+02 0.491E+02 -.301E+01 -.136E+02 -.526E+02 0.411E+00 -.201E+01 0.281E+01 0.586E-04 0.780E-04 -.157E-04
0.238E+02 -.110E+01 0.196E+03 -.242E+02 -.262E+01 -.195E+03 0.412E+00 0.346E+01 0.408E+00 -.938E-05 0.311E-04 -.300E-04
-.711E+02 -.212E+03 0.408E+02 0.714E+02 0.213E+03 -.409E+02 -.311E+00 -.613E+00 -.658E+00 -.130E-04 0.211E-04 -.191E-04
0.116E+03 0.175E+03 -.954E+02 -.119E+03 -.178E+03 0.991E+02 0.419E+01 0.341E+01 -.442E+01 0.267E-04 -.589E-04 -.118E-04
-.231E+03 0.398E+02 0.506E+02 0.236E+03 -.410E+02 -.542E+02 -.567E+01 0.920E+00 0.350E+01 -.924E-04 0.496E-04 0.109E-04
0.212E+03 -.114E+03 0.789E+01 -.218E+03 0.117E+03 -.100E+02 0.568E+01 -.336E+01 0.232E+01 0.156E-04 0.453E-04 -.765E-04
0.220E+02 -.605E+01 0.851E+02 -.240E+02 0.601E+01 -.907E+02 0.198E+01 -.629E-01 0.540E+01 0.573E-05 0.392E-05 0.476E-05
-.154E+02 -.752E+02 0.380E+02 0.161E+02 0.804E+02 -.410E+02 -.665E+00 -.487E+01 0.295E+01 -.252E-05 -.169E-04 -.184E-07
-.326E+02 -.505E+02 -.496E+02 0.344E+02 0.507E+02 0.550E+02 -.182E+01 0.224E-03 -.549E+01 -.868E-05 -.798E-05 -.816E-05
-.156E+02 0.788E+02 -.299E+02 0.182E+02 -.835E+02 0.315E+02 -.271E+01 0.473E+01 -.154E+01 -.123E-04 -.162E-04 -.682E-05
0.334E+02 0.205E+01 -.718E+02 -.346E+02 0.120E+01 0.765E+02 0.123E+01 -.323E+01 -.458E+01 0.149E-04 -.248E-04 -.236E-04
0.721E+02 0.422E+02 0.217E+02 -.772E+02 -.437E+02 -.246E+02 0.487E+01 0.131E+01 0.282E+01 0.284E-04 -.230E-04 0.515E-05
-.573E+02 0.640E+02 0.397E+00 0.590E+02 -.688E+02 0.458E-01 -.209E+01 0.501E+01 -.381E+00 -.250E-04 0.754E-05 -.306E-05
-.359E+02 -.515E+01 0.727E+02 0.350E+02 0.631E+01 -.782E+02 0.768E+00 -.134E+01 0.540E+01 -.182E-04 0.629E-05 0.597E-05
-.792E+02 -.360E+02 -.165E+02 0.834E+02 0.399E+02 0.186E+02 -.415E+01 -.358E+01 -.166E+01 -.464E-04 -.339E-05 -.792E-05
0.852E+02 0.191E+02 -.133E+01 -.900E+02 -.225E+02 0.149E+01 0.476E+01 0.313E+01 -.764E-01 0.396E-04 0.297E-06 -.133E-04
0.383E+02 -.689E+02 -.410E+02 -.392E+02 0.737E+02 0.446E+02 0.797E+00 -.466E+01 -.332E+01 0.356E-04 -.282E-04 -.290E-04
0.338E+02 -.430E+02 0.601E+02 -.329E+02 0.450E+02 -.657E+02 -.772E+00 -.211E+01 0.528E+01 0.241E-04 -.844E-05 0.143E-05
-.209E+02 0.220E+03 0.147E+03 0.364E+02 -.234E+03 -.171E+03 -.159E+02 0.150E+02 0.251E+02 -.711E-04 -.186E-03 0.142E-03
-.154E+03 0.356E+01 -.210E+03 0.153E+03 0.186E+01 0.242E+03 0.111E+01 -.564E+01 -.317E+02 0.250E-04 0.665E-04 0.405E-04
0.884E+02 -.563E+02 -.224E+03 -.812E+02 0.528E+02 0.255E+03 -.702E+01 0.312E+01 -.307E+02 -.253E-04 -.687E-05 -.108E-03
-----------------------------------------------------------------------------------------------
0.149E+02 -.863E+01 0.286E+02 0.853E-13 0.000E+00 -.853E-13 -.149E+02 0.862E+01 -.286E+02 -.502E-04 -.715E-04 -.143E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26651 10.13714 10.24875 0.037429 -0.424725 -0.771542
6.43845 11.34123 8.78268 0.017240 -0.257312 0.994253
6.96860 12.44796 9.34313 -0.056695 0.050532 -0.723460
4.99272 7.80974 11.05597 0.846896 0.422504 -0.645692
9.02175 10.03623 10.11042 -0.388920 -0.218794 -0.089534
3.94125 11.58084 10.66237 0.511833 0.093728 0.158234
6.06594 11.35414 7.76259 0.009818 -0.099712 -0.194035
7.09535 13.37405 8.78657 0.031454 0.266123 -0.131125
7.30713 12.45068 10.38397 0.012486 0.145587 -0.116910
5.51310 6.88920 11.35972 -0.095030 0.029521 0.048931
4.76244 8.42822 11.93233 -0.002726 0.021243 0.058164
4.07128 7.56210 10.52764 -0.270580 -0.128409 -0.086614
9.43627 9.00707 10.19230 -0.408991 0.213226 0.060558
8.85939 10.28609 9.05023 -0.098130 -0.187709 -0.071505
9.80284 10.72393 10.44347 -0.004131 0.257076 0.453554
3.03536 10.96710 10.67919 -0.055507 -0.306136 0.081104
3.78759 12.45656 11.29428 -0.102580 0.177688 0.320470
4.09276 11.96592 9.65028 0.101029 -0.071827 -0.317309
5.88374 8.50710 10.12062 -0.375734 0.567452 0.323485
7.80907 10.21134 10.87765 0.156477 -0.215726 0.300123
5.09027 10.87871 11.15684 0.134362 -0.334331 0.348849
-----------------------------------------------------------------------------------
total drift: -0.012713 -0.005075 0.009365
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.6747766627 eV
energy without entropy= -115.6863863761 energy(sigma->0) = -115.67864657
d Force = 0.1022038E+00[ 0.740E-01, 0.130E+00] d Energy = 0.1022352E+00-0.314E-04
d Force =-0.1114473E+02[-0.111E+02,-0.112E+02] d Ewald =-0.1114459E+02-0.139E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.102235 1 .order -0.102204 -0.130401 -0.074006
(g-gl).g = 0.485E+00 g.g = 0.679E+00 gl.gl = 0.583E+00
g(Force) = 0.679E+00 g(Stress)= 0.000E+00 ortho =-0.378E-01
gamma = 0.83235
trial = 0.20133
opt step = 0.46553 (harmonic = 0.46553) maximal distance =0.03860117
next E = -115.723304 (d E = -0.15076)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2247071E-01 (-0.1936633E+01)
number of electron 54.0000044 magnetization -0.0000000
augmentation part 2.4692526 magnetization 0.0000001
free energy = -0.115697241877E+03 energy without entropy= -0.115708885190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2838153E-01 (-0.4514824E-01)
number of electron 54.0000044 magnetization -0.0000000
augmentation part 2.4856193 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
0.8495
free energy = -0.115725623403E+03 energy without entropy= -0.115737274513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.4086781E-02 (-0.1558214E-02)
number of electron 54.0000044 magnetization -0.0000000
augmentation part 2.4805722 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
0.9419 2.0318
free energy = -0.115721536622E+03 energy without entropy= -0.115733164508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8695421E-03 (-0.1756232E-02)
number of electron 54.0000044 magnetization -0.0000000
augmentation part 2.4744057 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3631
2.1537 0.9678 0.9678
free energy = -0.115722406164E+03 energy without entropy= -0.115734030528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1034065E-03 (-0.3695689E-03)
number of electron 54.0000044 magnetization -0.0000000
augmentation part 2.4766625 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
2.3354 1.1038 1.1038 0.8074
free energy = -0.115722302758E+03 energy without entropy= -0.115733932764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4791602E-04 (-0.1072224E-03)
number of electron 54.0000044 magnetization -0.0000000
augmentation part 2.4784872 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
2.2907 1.0225 1.0225 1.0093 1.0093
free energy = -0.115722350674E+03 energy without entropy= -0.115733983181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1909429E-04 (-0.1110189E-04)
number of electron 54.0000044 magnetization -0.0000000
augmentation part 2.4778763 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
2.5036 1.0689 1.0689 1.4224 1.2757 0.8172
free energy = -0.115722369768E+03 energy without entropy= -0.115734002393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6653790E-04 (-0.4609130E-05)
number of electron 54.0000044 magnetization -0.0000000
augmentation part 2.4776235 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
2.6036 1.6537 1.3195 0.9583 0.9583 0.8810 0.8810
free energy = -0.115722436306E+03 energy without entropy= -0.115734069361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3592797E-04 (-0.1059723E-05)
number of electron 54.0000044 magnetization -0.0000000
augmentation part 2.4777706 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
2.6091 1.9893 1.0491 1.0491 1.1871 1.1871 0.8711 0.8711
free energy = -0.115722472234E+03 energy without entropy= -0.115734105869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6041928E-04 (-0.1835058E-05)
number of electron 54.0000044 magnetization -0.0000000
augmentation part 2.4779893 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
2.6535 2.1342 1.4410 1.4410 1.0155 1.0155 0.8978 0.8978 0.7824
free energy = -0.115722532653E+03 energy without entropy= -0.115734166954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5284548E-04 (-0.3621039E-06)
number of electron 54.0000044 magnetization -0.0000000
augmentation part 2.4780015 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
3.2990 2.5520 1.7495 1.0480 1.0480 1.1367 1.1367 1.1780 0.8130 0.8130
free energy = -0.115722585499E+03 energy without entropy= -0.115734220138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5277635E-04 (-0.4877909E-06)
number of electron 54.0000044 magnetization 0.0000000
augmentation part 2.4779593 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
4.4097 2.5136 1.8276 1.0538 1.0538 1.2987 1.2987 0.9263 0.9263 0.9689
0.7959
free energy = -0.115722638275E+03 energy without entropy= -0.115734273107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3011427E-04 (-0.4269091E-06)
number of electron 54.0000044 magnetization 0.0000000
augmentation part 2.4779013 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
4.8941 2.4610 1.8653 1.0438 1.0438 1.4131 1.4131 0.9760 0.9760 0.9833
0.8391 0.6170
free energy = -0.115722668389E+03 energy without entropy= -0.115734303253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1465414E-04 (-0.9650952E-07)
number of electron 54.0000044 magnetization 0.0000000
augmentation part 2.4778926 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6111
5.3888 2.3653 2.3653 1.8260 1.0689 1.0689 1.1258 1.1258 1.1236 1.1236
0.8673 0.7477 0.7477
free energy = -0.115722683044E+03 energy without entropy= -0.115734317885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1624004E-04 (-0.8599848E-07)
number of electron 54.0000044 magnetization 0.0000000
augmentation part 2.4778994 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
5.8889 2.6659 2.2885 1.6021 1.4222 1.4222 1.0589 1.0589 1.1248 0.9909
0.9909 0.8466 0.7914 0.6146
free energy = -0.115722699284E+03 energy without entropy= -0.115734334119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 16) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4401310E-05 (-0.3389492E-07)
number of electron 54.0000044 magnetization 0.0000000
augmentation part 2.4778994 magnetization 0.0000001
free energy = -0.115722703685E+03 energy without entropy= -0.115734338557E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0841 2 -58.5363 3 -58.7722 4 -59.5744 5 -59.4304
6 -59.5488 7 -42.0469 8 -42.2967 9 -41.8915 10 -41.8234
11 -41.8256 12 -41.8151 13 -41.5792 14 -41.6984 15 -41.6842
16 -41.8586 17 -41.8203 18 -41.8694 19 -80.2409 20 -80.1102
21 -80.2950
E-fermi : -5.8816 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 -25.2937 1.00000
2 -24.7341 1.00000
3 -24.5382 1.00000
4 -18.7637 1.00000
5 -17.0497 1.00000
6 -16.6513 1.00000
7 -16.4585 1.00000
8 -14.0623 1.00000
9 -12.9642 1.00000
10 -11.8303 1.00000
11 -11.6803 1.00000
12 -11.3482 1.00000
13 -10.8675 1.00000
14 -10.6692 1.00000
15 -10.5548 1.00000
16 -10.4162 1.00000
17 -10.3369 1.00000
18 -10.2818 1.00000
19 -9.5453 1.00000
20 -8.3360 1.00000
21 -7.5746 1.00000
22 -7.3078 1.00000
23 -6.9696 1.00000
24 -6.7120 1.00000
25 -6.5907 1.00000
26 -6.5150 1.00004
27 -6.0499 0.99996
28 -1.6599 -0.00000
29 -0.4761 0.00000
30 -0.2085 0.00000
31 -0.1463 0.00000
32 0.0013 0.00000
33 0.0301 0.00000
34 0.1022 0.00000
35 0.1306 0.00000
36 0.2726 0.00000
37 0.2944 0.00000
38 0.3208 0.00000
39 0.4247 0.00000
40 0.4545 0.00000
41 0.4636 0.00000
42 0.4740 0.00000
43 0.4942 0.00000
44 0.5190 0.00000
45 0.5491 0.00000
46 0.5959 0.00000
47 0.6351 0.00000
48 0.6607 0.00000
49 0.6904 0.00000
50 0.7102 0.00000
51 0.7224 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 -25.2937 1.00000
2 -24.7341 1.00000
3 -24.5382 1.00000
4 -18.7637 1.00000
5 -17.0497 1.00000
6 -16.6513 1.00000
7 -16.4585 1.00000
8 -14.0623 1.00000
9 -12.9642 1.00000
10 -11.8303 1.00000
11 -11.6803 1.00000
12 -11.3482 1.00000
13 -10.8675 1.00000
14 -10.6692 1.00000
15 -10.5548 1.00000
16 -10.4162 1.00000
17 -10.3369 1.00000
18 -10.2818 1.00000
19 -9.5453 1.00000
20 -8.3360 1.00000
21 -7.5746 1.00000
22 -7.3078 1.00000
23 -6.9696 1.00000
24 -6.7120 1.00000
25 -6.5907 1.00000
26 -6.5150 1.00004
27 -6.0499 0.99996
28 -1.6599 -0.00000
29 -0.4761 0.00000
30 -0.2085 0.00000
31 -0.1463 0.00000
32 0.0013 0.00000
33 0.0301 0.00000
34 0.1022 0.00000
35 0.1306 0.00000
36 0.2726 0.00000
37 0.2943 0.00000
38 0.3208 0.00000
39 0.4247 0.00000
40 0.4545 0.00000
41 0.4636 0.00000
42 0.4740 0.00000
43 0.4942 0.00000
44 0.5190 0.00000
45 0.5491 0.00000
46 0.5959 0.00000
47 0.6351 0.00000
48 0.6607 0.00000
49 0.6904 0.00000
50 0.7102 0.00000
51 0.7224 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
19.659 27.436 -0.006 0.012 0.000 -0.011 0.022 0.000
27.436 38.295 -0.008 0.016 0.000 -0.015 0.031 0.000
-0.006 -0.008 4.352 0.003 0.000 8.120 0.005 0.000
0.012 0.016 0.003 4.353 0.000 0.005 8.122 0.000
0.000 0.000 0.000 0.000 4.352 0.000 0.000 8.120
-0.011 -0.015 8.120 0.005 0.000 15.160 0.009 0.000
0.022 0.031 0.005 8.122 0.000 0.009 15.162 0.000
0.000 0.000 0.000 0.000 8.120 0.000 0.000 15.160
pseudopotential strength for first ion, spin component: 2
19.659 27.436 -0.006 0.012 0.000 -0.011 0.022 0.000
27.436 38.295 -0.008 0.016 0.000 -0.015 0.031 0.000
-0.006 -0.008 4.352 0.003 0.000 8.120 0.005 0.000
0.012 0.016 0.003 4.353 0.000 0.005 8.122 0.000
0.000 0.000 0.000 0.000 4.352 0.000 0.000 8.120
-0.011 -0.015 8.120 0.005 0.000 15.160 0.009 0.000
0.022 0.031 0.005 8.122 0.000 0.009 15.162 0.000
0.000 0.000 0.000 0.000 8.120 0.000 0.000 15.160
total augmentation occupancy for first ion, spin component: 1
10.584 -5.389 -0.392 1.169 0.056 0.170 -0.477 -0.021
-5.389 2.942 0.312 -0.874 -0.038 -0.123 0.324 0.013
-0.392 0.312 5.436 0.135 -0.023 -1.735 -0.125 0.010
1.169 -0.874 0.135 3.963 -0.139 -0.123 -1.150 0.044
0.056 -0.038 -0.023 -0.139 5.529 0.010 0.044 -1.776
0.170 -0.123 -1.735 -0.123 0.010 0.578 0.062 -0.004
-0.477 0.324 -0.125 -1.150 0.044 0.062 0.351 -0.016
-0.021 0.013 0.010 0.044 -1.776 -0.004 -0.016 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 1373.57647 2257.64975 1045.81539 28.35782 -372.28934 -326.33130
Hartree 1903.76605 2850.79329 1842.85209 13.10334 -305.08618 -268.30606
E(xc) -215.25556 -215.13088 -215.27265 0.13715 -0.16439 0.01309
Local -3833.39784 -5681.63101 -3459.67300 -42.18942 675.12711 589.81039
n-local -87.39934 -94.03008 -97.25408 -1.19080 -2.51610 -3.22472
augment 13.52997 15.69721 15.75960 0.38498 0.42597 0.86449
Kinetic 837.70055 861.09693 863.66115 1.60768 3.61900 7.27647
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5355550 -4.6106419 -3.1673565 0.2107557 -0.8839178 0.1023497
in kB -0.8725932 -0.6155888 -0.4228889 0.0281390 -0.1180161 0.0136652
external PRESSURE = -0.6370236 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.473E+01 0.153E+02 0.506E+02 -.485E+01 -.136E+02 -.539E+02 0.235E+00 -.178E+01 0.294E+01 0.200E-04 -.187E-04 0.582E-04
0.227E+02 -.333E+01 0.196E+03 -.229E+02 0.262E+00 -.195E+03 0.429E+00 0.378E+01 0.130E+00 -.294E-05 0.603E-05 -.111E-03
-.698E+02 -.209E+03 0.437E+02 0.697E+02 0.208E+03 -.435E+02 -.436E+00 -.126E+01 -.451E+00 0.322E-04 0.103E-03 -.407E-04
0.116E+03 0.177E+03 -.969E+02 -.120E+03 -.180E+03 0.101E+03 0.397E+01 0.356E+01 -.447E+01 0.229E-03 -.256E-04 -.219E-03
-.234E+03 0.432E+02 0.525E+02 0.240E+03 -.444E+02 -.561E+02 -.542E+01 0.116E+01 0.361E+01 -.196E-03 0.356E-04 0.495E-04
0.217E+03 -.113E+03 0.920E+01 -.222E+03 0.117E+03 -.115E+02 0.554E+01 -.319E+01 0.242E+01 0.203E-03 -.608E-04 0.171E-04
0.219E+02 -.554E+01 0.844E+02 -.237E+02 0.547E+01 -.894E+02 0.192E+01 -.175E-01 0.521E+01 0.634E-05 -.455E-06 -.157E-04
-.156E+02 -.760E+02 0.387E+02 0.164E+02 0.821E+02 -.424E+02 -.722E+00 -.520E+01 0.314E+01 0.154E-05 -.170E-04 -.615E-05
-.324E+02 -.505E+02 -.489E+02 0.340E+02 0.506E+02 0.539E+02 -.174E+01 0.445E-01 -.538E+01 -.609E-05 -.886E-05 -.394E-05
-.160E+02 0.787E+02 -.298E+02 0.185E+02 -.833E+02 0.313E+02 -.270E+01 0.468E+01 -.154E+01 0.165E-05 -.251E-04 -.274E-04
0.337E+02 0.290E+01 -.716E+02 -.349E+02 0.769E-01 0.759E+02 0.127E+01 -.308E+01 -.449E+01 0.345E-04 -.221E-04 -.337E-04
0.719E+02 0.421E+02 0.211E+02 -.765E+02 -.435E+02 -.236E+02 0.474E+01 0.125E+01 0.268E+01 0.513E-04 -.356E-04 -.159E-04
-.574E+02 0.643E+02 -.411E+00 0.590E+02 -.690E+02 0.857E+00 -.207E+01 0.497E+01 -.457E+00 -.364E-04 -.133E-04 -.300E-05
-.369E+02 -.541E+01 0.728E+02 0.360E+02 0.658E+01 -.784E+02 0.677E+00 -.141E+01 0.542E+01 -.345E-04 0.533E-05 -.110E-04
-.796E+02 -.357E+02 -.163E+02 0.836E+02 0.393E+02 0.183E+02 -.407E+01 -.351E+01 -.161E+01 -.586E-04 0.932E-06 -.405E-05
0.849E+02 0.193E+02 -.177E+01 -.893E+02 -.226E+02 0.192E+01 0.463E+01 0.307E+01 -.112E+00 0.144E-04 -.407E-04 -.105E-04
0.391E+02 -.690E+02 -.405E+02 -.401E+02 0.738E+02 0.440E+02 0.839E+00 -.463E+01 -.325E+01 0.559E-04 -.209E-05 0.397E-05
0.341E+02 -.430E+02 0.601E+02 -.333E+02 0.450E+02 -.656E+02 -.777E+00 -.210E+01 0.524E+01 0.494E-04 0.401E-05 -.528E-04
-.185E+02 0.219E+03 0.150E+03 0.337E+02 -.234E+03 -.176E+03 -.155E+02 0.149E+02 0.259E+02 -.251E-04 -.370E-03 0.560E-05
-.153E+03 0.367E+00 -.214E+03 0.151E+03 0.634E+01 0.247E+03 0.158E+01 -.697E+01 -.324E+02 -.331E-04 0.753E-04 0.160E-03
0.829E+02 -.589E+02 -.230E+03 -.738E+02 0.564E+02 0.261E+03 -.865E+01 0.190E+01 -.316E+02 0.317E-03 -.125E-03 0.157E-03
-----------------------------------------------------------------------------------------------
0.162E+02 -.614E+01 0.292E+02 -.142E-13 -.426E-13 -.568E-13 -.162E+02 0.615E+01 -.292E+02 0.624E-03 -.536E-03 -.104E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26119 10.13458 10.24004 0.115227 -0.006411 -0.367383
6.43606 11.32681 8.78092 0.226651 0.712542 0.740987
6.97242 12.46248 9.32871 -0.448074 -1.545236 -0.288118
5.00774 7.81754 11.04068 0.271662 0.294455 -0.448234
8.99362 10.03086 10.11902 0.171309 -0.072597 0.000786
3.96040 11.57185 10.67145 0.065101 0.257796 0.149627
6.05651 11.33096 7.74913 0.164474 -0.085919 0.204594
7.09767 13.36814 8.78236 0.097876 0.889329 -0.587948
7.30875 12.46011 10.37980 -0.066777 0.165305 -0.391524
5.53350 6.89675 11.34525 -0.149990 0.095736 0.001614
4.76439 8.43089 11.92922 0.113142 -0.100184 -0.169563
4.07023 7.56850 10.51471 0.073326 -0.101802 0.106535
9.40761 9.00046 10.21420 -0.417785 0.256334 -0.010781
8.84626 10.28930 9.06035 -0.142513 -0.249418 -0.148606
9.78192 10.72166 10.45174 -0.081355 0.099781 0.378624
3.05054 10.94833 10.69418 0.152692 -0.155907 0.042319
3.79511 12.45384 11.29752 -0.139591 0.118431 0.247921
4.11320 11.95704 9.65705 0.040987 -0.110322 -0.271744
5.87597 8.51924 10.10525 -0.312656 0.458568 0.197099
7.79942 10.22538 10.88383 -0.216913 -0.263767 0.369968
5.10929 10.90062 11.17560 0.483206 -0.656713 0.243826
-----------------------------------------------------------------------------------
total drift: -0.001035 0.002148 0.010627
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.7227036849 eV
energy without entropy= -115.7343385571 energy(sigma->0) = -115.72658198
d Force = 0.4772244E-01[-0.167E-02, 0.971E-01] d Energy = 0.4792702E-01-0.205E-03
d Force =-0.1441709E+02[-0.143E+02,-0.145E+02] d Ewald =-0.1441677E+02-0.312E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5682420E-01 (-0.7484646E+00)
number of electron 54.0000018 magnetization 0.0000000
augmentation part 2.4729366 magnetization -0.0000001
free energy = -0.115779523481E+03 energy without entropy= -0.115791145638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1143516E-01 (-0.1791284E-01)
number of electron 54.0000017 magnetization 0.0000000
augmentation part 2.4824708 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
0.8860
free energy = -0.115790958640E+03 energy without entropy= -0.115802584526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1972131E-02 (-0.5671024E-03)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4803321 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
0.9390 2.1187
free energy = -0.115788986510E+03 energy without entropy= -0.115800607886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4295053E-03 (-0.7532763E-03)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4765193 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
2.1732 0.9388 0.9388
free energy = -0.115789416015E+03 energy without entropy= -0.115801036775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2903598E-04 (-0.1510035E-03)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4774272 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
2.3886 1.0608 1.0608 0.7926
free energy = -0.115789386979E+03 energy without entropy= -0.115801009604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9733932E-05 (-0.3474423E-04)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4785711 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
2.2839 1.0277 1.0277 0.9976 0.9976
free energy = -0.115789396713E+03 energy without entropy= -0.115801019861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1411765E-04 (-0.2461325E-05)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4784107 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
2.5062 1.5522 1.0672 1.0672 0.8179 1.1692
free energy = -0.115789410831E+03 energy without entropy= -0.115801034304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3013903E-04 (-0.9183049E-06)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4783712 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
2.6195 1.8491 0.9989 0.9989 1.2877 1.0084 0.8597
free energy = -0.115789440970E+03 energy without entropy= -0.115801064699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2448421E-04 (-0.3064185E-06)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4783899 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
2.6671 2.1323 1.5973 1.0549 1.0549 1.1734 0.8677 0.8677
free energy = -0.115789465454E+03 energy without entropy= -0.115801089250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3305816E-04 (-0.4798410E-06)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4784687 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
2.7621 2.3206 1.0247 1.0247 1.4724 1.4724 0.9045 0.9045 0.7505
free energy = -0.115789498512E+03 energy without entropy= -0.115801122379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1835306E-04 (-0.1889561E-06)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4784995 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
3.0917 2.4494 1.6105 1.0547 1.0547 1.3754 1.0932 1.0932 0.7980 0.7980
free energy = -0.115789516865E+03 energy without entropy= -0.115801140869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1663680E-04 (-0.1282774E-06)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4784746 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
3.9797 2.5124 1.8293 1.2712 1.2712 1.0690 1.0690 1.1910 0.8206 0.8776
0.8776
free energy = -0.115789533502E+03 energy without entropy= -0.115801157561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1470623E-04 (-0.1542891E-06)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4784377 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
4.5046 2.5107 1.8335 1.4821 1.0868 1.0868 1.1627 1.1627 1.0753 0.9325
0.8372 0.6797
free energy = -0.115789548208E+03 energy without entropy= -0.115801172263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7269077E-05 (-0.4828263E-07)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4784377 magnetization -0.0000000
free energy = -0.115789555477E+03 energy without entropy= -0.115801179535E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0560 2 -58.5449 3 -58.7889 4 -59.6013 5 -59.4182
6 -59.5505 7 -41.9520 8 -42.1528 9 -41.8368 10 -41.8005
11 -41.7614 12 -41.7516 13 -41.6189 14 -41.7014 15 -41.6341
16 -41.7956 17 -41.8075 18 -41.8393 19 -80.3354 20 -80.0876
21 -80.2543
E-fermi : -5.8890 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 -25.3353 1.00000
2 -24.7210 1.00000
3 -24.6360 1.00000
4 -18.8671 1.00000
5 -17.0314 1.00000
6 -16.6382 1.00000
7 -16.4290 1.00000
8 -14.0212 1.00000
9 -12.9475 1.00000
10 -11.8699 1.00000
11 -11.6579 1.00000
12 -11.3531 1.00000
13 -10.8687 1.00000
14 -10.6773 1.00000
15 -10.5474 1.00000
16 -10.4207 1.00000
17 -10.3333 1.00000
18 -10.2787 1.00000
19 -9.5930 1.00000
20 -8.3069 1.00000
21 -7.5674 1.00000
22 -7.3205 1.00000
23 -6.9853 1.00000
24 -6.7533 1.00000
25 -6.5994 1.00000
26 -6.5351 1.00002
27 -6.0574 0.99997
28 -1.6090 -0.00000
29 -0.4810 0.00000
30 -0.2034 0.00000
31 -0.1470 0.00000
32 0.0032 0.00000
33 0.0475 0.00000
34 0.1098 0.00000
35 0.1343 0.00000
36 0.2704 0.00000
37 0.2927 0.00000
38 0.3226 0.00000
39 0.4269 0.00000
40 0.4602 0.00000
41 0.4696 0.00000
42 0.4746 0.00000
43 0.4952 0.00000
44 0.5187 0.00000
45 0.5519 0.00000
46 0.5953 0.00000
47 0.6482 0.00000
48 0.6531 0.00000
49 0.6874 0.00000
50 0.7118 0.00000
51 0.7270 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 -25.3353 1.00000
2 -24.7210 1.00000
3 -24.6360 1.00000
4 -18.8671 1.00000
5 -17.0314 1.00000
6 -16.6382 1.00000
7 -16.4290 1.00000
8 -14.0212 1.00000
9 -12.9475 1.00000
10 -11.8699 1.00000
11 -11.6579 1.00000
12 -11.3531 1.00000
13 -10.8687 1.00000
14 -10.6773 1.00000
15 -10.5474 1.00000
16 -10.4207 1.00000
17 -10.3333 1.00000
18 -10.2787 1.00000
19 -9.5930 1.00000
20 -8.3069 1.00000
21 -7.5674 1.00000
22 -7.3205 1.00000
23 -6.9853 1.00000
24 -6.7533 1.00000
25 -6.5994 1.00000
26 -6.5351 1.00002
27 -6.0574 0.99997
28 -1.6090 -0.00000
29 -0.4810 0.00000
30 -0.2034 0.00000
31 -0.1470 0.00000
32 0.0032 0.00000
33 0.0475 0.00000
34 0.1098 0.00000
35 0.1343 0.00000
36 0.2705 0.00000
37 0.2927 0.00000
38 0.3226 0.00000
39 0.4269 0.00000
40 0.4602 0.00000
41 0.4696 0.00000
42 0.4747 0.00000
43 0.4952 0.00000
44 0.5187 0.00000
45 0.5519 0.00000
46 0.5953 0.00000
47 0.6482 0.00000
48 0.6531 0.00000
49 0.6874 0.00000
50 0.7118 0.00000
51 0.7270 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
19.659 27.436 -0.007 0.010 -0.000 -0.013 0.018 -0.000
27.436 38.294 -0.009 0.013 -0.000 -0.018 0.025 -0.001
-0.007 -0.009 4.354 0.003 0.000 8.123 0.005 0.000
0.010 0.013 0.003 4.354 0.000 0.005 8.123 0.000
-0.000 -0.000 0.000 0.000 4.353 0.000 0.000 8.122
-0.013 -0.018 8.123 0.005 0.000 15.164 0.009 0.000
0.018 0.025 0.005 8.123 0.000 0.009 15.165 0.001
-0.000 -0.001 0.000 0.000 8.122 0.000 0.001 15.162
pseudopotential strength for first ion, spin component: 2
19.659 27.436 -0.007 0.010 -0.000 -0.013 0.018 -0.000
27.436 38.294 -0.009 0.013 -0.000 -0.018 0.025 -0.001
-0.007 -0.009 4.354 0.003 0.000 8.123 0.005 0.000
0.010 0.013 0.003 4.354 0.000 0.005 8.123 0.000
-0.000 -0.000 0.000 0.000 4.353 0.000 0.000 8.122
-0.013 -0.018 8.123 0.005 0.000 15.164 0.009 0.000
0.018 0.025 0.005 8.123 0.000 0.009 15.165 0.001
-0.000 -0.001 0.000 0.000 8.122 0.000 0.001 15.162
total augmentation occupancy for first ion, spin component: 1
10.753 -5.488 -0.488 1.151 0.043 0.207 -0.474 -0.017
-5.488 2.998 0.377 -0.861 -0.029 -0.147 0.322 0.010
-0.488 0.377 5.598 0.124 0.049 -1.796 -0.123 -0.017
1.151 -0.861 0.124 4.052 -0.121 -0.121 -1.180 0.037
0.043 -0.029 0.049 -0.121 5.485 -0.017 0.037 -1.758
0.207 -0.147 -1.796 -0.121 -0.017 0.601 0.062 0.006
-0.474 0.322 -0.123 -1.180 0.037 0.062 0.361 -0.013
-0.017 0.010 -0.017 0.037 -1.758 0.006 -0.013 0.591
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 1367.12588 2266.78447 1058.15517 35.08838 -368.87970 -325.73276
Hartree 1902.53997 2855.13062 1854.34919 15.00234 -302.50892 -266.95716
E(xc) -215.28890 -215.15946 -215.29392 0.14831 -0.15908 0.00923
Local -3826.50849 -5694.25302 -3484.00528 -50.03734 669.51043 587.73244
n-local -87.43583 -93.53451 -96.81555 -1.04524 -2.62959 -3.10338
augment 13.55454 15.65411 15.70036 0.36671 0.42851 0.84527
Kinetic 838.82073 860.60801 863.33109 0.97314 3.71667 7.06736
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2479561 -3.8256332 -3.6347940 0.4963042 -0.5216789 -0.1389953
in kB -0.8341945 -0.5107786 -0.4852987 0.0662640 -0.0696518 -0.0185579
external PRESSURE = -0.6100906 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.512E+01 0.152E+02 0.536E+02 -.516E+01 -.132E+02 -.564E+02 0.217E+00 -.173E+01 0.287E+01 -.895E-04 -.529E-04 0.803E-04
0.242E+02 -.236E+01 0.197E+03 -.248E+02 -.109E+01 -.197E+03 0.289E+00 0.348E+01 -.241E+00 0.535E-05 -.104E-03 -.104E-03
-.713E+02 -.212E+03 0.456E+02 0.716E+02 0.212E+03 -.453E+02 -.279E+00 -.771E+00 -.315E+00 0.274E-04 -.484E-04 -.346E-04
0.117E+03 0.180E+03 -.977E+02 -.121E+03 -.184E+03 0.102E+03 0.385E+01 0.363E+01 -.447E+01 0.239E-03 0.120E-04 -.415E-03
-.235E+03 0.439E+02 0.533E+02 0.241E+03 -.451E+02 -.568E+02 -.533E+01 0.132E+01 0.361E+01 -.161E-03 -.143E-03 -.107E-03
0.217E+03 -.113E+03 0.881E+01 -.222E+03 0.116E+03 -.111E+02 0.543E+01 -.319E+01 0.238E+01 0.598E-03 -.342E-03 0.307E-04
0.218E+02 -.491E+01 0.841E+02 -.234E+02 0.479E+01 -.885E+02 0.185E+01 0.544E-01 0.502E+01 -.143E-05 -.381E-04 -.807E-04
-.157E+02 -.755E+02 0.380E+02 0.164E+02 0.808E+02 -.413E+02 -.720E+00 -.501E+01 0.293E+01 0.485E-05 -.448E-05 -.415E-04
-.325E+02 -.514E+02 -.484E+02 0.341E+02 0.515E+02 0.532E+02 -.173E+01 -.584E-01 -.530E+01 -.107E-04 -.508E-04 -.154E-04
-.159E+02 0.788E+02 -.299E+02 0.184E+02 -.833E+02 0.314E+02 -.265E+01 0.465E+01 -.157E+01 0.730E-04 -.929E-04 -.776E-04
0.341E+02 0.368E+01 -.716E+02 -.352E+02 -.857E+00 0.758E+02 0.130E+01 -.297E+01 -.445E+01 0.380E-04 0.453E-04 -.502E-04
0.719E+02 0.423E+02 0.205E+02 -.763E+02 -.436E+02 -.229E+02 0.469E+01 0.124E+01 0.257E+01 0.487E-05 -.424E-04 -.118E-03
-.574E+02 0.648E+02 -.803E+00 0.592E+02 -.698E+02 0.128E+01 -.207E+01 0.505E+01 -.508E+00 -.122E-04 -.796E-04 -.577E-04
-.373E+02 -.535E+01 0.727E+02 0.365E+02 0.651E+01 -.783E+02 0.646E+00 -.142E+01 0.540E+01 -.167E-04 -.424E-04 -.751E-04
-.796E+02 -.357E+02 -.165E+02 0.834E+02 0.392E+02 0.184E+02 -.400E+01 -.348E+01 -.162E+01 -.192E-04 -.205E-04 -.437E-04
0.845E+02 0.195E+02 -.196E+01 -.887E+02 -.225E+02 0.211E+01 0.452E+01 0.305E+01 -.121E+00 0.532E-04 -.601E-04 -.417E-04
0.395E+02 -.689E+02 -.403E+02 -.405E+02 0.736E+02 0.437E+02 0.883E+00 -.462E+01 -.322E+01 0.706E-04 -.273E-04 -.411E-04
0.344E+02 -.427E+02 0.599E+02 -.336E+02 0.446E+02 -.652E+02 -.765E+00 -.204E+01 0.519E+01 0.687E-04 -.275E-04 -.602E-04
-.170E+02 0.219E+03 0.153E+03 0.321E+02 -.233E+03 -.179E+03 -.152E+02 0.144E+02 0.262E+02 0.156E-03 0.814E-05 -.577E-03
-.154E+03 -.581E+00 -.216E+03 0.152E+03 0.774E+01 0.249E+03 0.172E+01 -.747E+01 -.329E+02 -.319E-03 0.678E-04 0.388E-04
0.826E+02 -.612E+02 -.233E+03 -.731E+02 0.591E+02 0.265E+03 -.915E+01 0.159E+01 -.321E+02 0.666E-03 -.173E-03 0.148E-03
-----------------------------------------------------------------------------------------------
0.165E+02 -.573E+01 0.307E+02 0.284E-13 -.355E-13 -.568E-13 -.165E+02 0.573E+01 -.307E+02 0.137E-02 -.122E-02 -.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25985 10.13318 10.23105 0.183721 0.240862 0.037314
6.43761 11.32811 8.78909 -0.269505 0.036602 -0.227579
6.96890 12.45103 9.31774 0.042252 -0.228098 0.011560
5.01882 7.82517 11.02729 -0.137661 0.126039 -0.153103
8.98120 10.02720 10.12347 0.257896 0.168473 0.079517
3.97109 11.57037 10.67797 -0.019219 0.134068 0.117225
6.05365 11.31794 7.74468 0.297747 -0.063165 0.572396
7.10007 13.37600 8.77298 0.006963 0.357706 -0.361996
7.30876 12.46700 10.37284 -0.119960 0.103369 -0.506673
5.54219 6.90182 11.33780 -0.148265 0.155895 -0.059725
4.76678 8.43104 11.92554 0.172039 -0.146774 -0.294324
4.07058 7.57056 10.50934 0.240202 -0.074157 0.165980
9.38770 9.00019 10.22537 -0.332163 0.128276 -0.029745
8.83773 10.28789 9.06374 -0.144192 -0.268715 -0.120401
9.77012 10.72171 10.46065 -0.128312 -0.001912 0.305250
3.06025 10.93673 10.70243 0.303002 -0.030386 0.029709
3.79728 12.45389 11.30223 -0.113974 0.076264 0.209173
4.12426 11.95109 9.65721 0.013406 -0.145172 -0.129000
5.86813 8.53113 10.09974 -0.194070 0.311746 -0.041213
7.79178 10.22940 10.89155 -0.258541 -0.306644 0.287496
5.12504 10.90388 11.18828 0.348635 -0.574278 0.108139
-----------------------------------------------------------------------------------
total drift: 0.002957 -0.007956 0.012331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.7895554771 eV
energy without entropy= -115.8011795349 energy(sigma->0) = -115.79343016
d Force = 0.6673363E-01[ 0.363E-01, 0.972E-01] d Energy = 0.6685179E-01-0.118E-03
d Force =-0.1502419E+02[-0.150E+02,-0.150E+02] d Ewald =-0.1502400E+02-0.190E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.066852 1 .order -0.066734 -0.097188 -0.036279
(g-gl).g = 0.364E+00 g.g = 0.386E+00 gl.gl = 0.679E+00
g(Force) = 0.386E+00 g(Stress)= 0.000E+00 ortho =-0.633E-02
gamma = 0.53657
trial = 0.25417
opt step = 0.40556 (harmonic = 0.40556) maximal distance =0.02511924
next E = -115.800242 (d E = -0.07754)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7057263E-02 (-0.2656105E+00)
number of electron 53.9999998 magnetization -0.0000000
augmentation part 2.4754742 magnetization 0.0000001
free energy = -0.115796605471E+03 energy without entropy= -0.115808228033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3936515E-02 (-0.6320763E-02)
number of electron 53.9999998 magnetization -0.0000000
augmentation part 2.4810123 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
0.8917
free energy = -0.115800541987E+03 energy without entropy= -0.115812165443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.6937693E-03 (-0.1986601E-03)
number of electron 53.9999998 magnetization -0.0000001
augmentation part 2.4798400 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
0.9434 2.1057
free energy = -0.115799848217E+03 energy without entropy= -0.115811469535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2094557E-03 (-0.2602386E-03)
number of electron 53.9999998 magnetization -0.0000001
augmentation part 2.4776790 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
2.1791 0.9507 0.9507
free energy = -0.115800057673E+03 energy without entropy= -0.115811679122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1000608E-04 (-0.5202642E-04)
number of electron 53.9999998 magnetization -0.0000001
augmentation part 2.4781977 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
2.3982 1.0702 1.0702 0.7845
free energy = -0.115800047667E+03 energy without entropy= -0.115811670053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3857267E-05 (-0.1184012E-04)
number of electron 53.9999998 magnetization -0.0000001
augmentation part 2.4788426 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
2.2813 1.0409 1.0409 1.0072 1.0072
free energy = -0.115800051524E+03 energy without entropy= -0.115811674165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5808614E-05 (-0.7848876E-06)
number of electron 53.9999998 magnetization -0.0000001
augmentation part 2.4788426 magnetization -0.0000000
free energy = -0.115800057333E+03 energy without entropy= -0.115811680173E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0398 2 -58.5500 3 -58.7990 4 -59.6167 5 -59.4097
6 -59.5517 7 -41.8974 8 -42.0714 9 -41.8033 10 -41.7852
11 -41.7218 12 -41.7122 13 -41.6412 14 -41.7023 15 -41.6041
16 -41.7591 17 -41.7998 18 -41.8218 19 -80.3925 20 -80.0727
21 -80.2290
E-fermi : -5.8901 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 -25.3763 1.00000
2 -24.7308 1.00000
3 -24.6583 1.00000
4 -18.9298 1.00000
5 -17.0222 1.00000
6 -16.6300 1.00000
7 -16.4093 1.00000
8 -13.9966 1.00000
9 -12.9396 1.00000
10 -11.8988 1.00000
11 -11.6415 1.00000
12 -11.3529 1.00000
13 -10.8718 1.00000
14 -10.6865 1.00000
15 -10.5389 1.00000
16 -10.4302 1.00000
17 -10.3280 1.00000
18 -10.2653 1.00000
19 -9.6221 1.00000
20 -8.2846 1.00000
21 -7.5602 1.00000
22 -7.3272 1.00000
23 -6.9993 1.00000
24 -6.7791 1.00000
25 -6.6044 1.00000
26 -6.5374 1.00002
27 -6.0585 0.99997
28 -1.5780 -0.00000
29 -0.4799 0.00000
30 -0.1950 0.00000
31 -0.1439 0.00000
32 -0.0008 0.00000
33 0.0569 0.00000
34 0.1122 0.00000
35 0.1467 0.00000
36 0.2644 0.00000
37 0.2892 0.00000
38 0.3185 0.00000
39 0.4258 0.00000
40 0.4581 0.00000
41 0.4654 0.00000
42 0.4726 0.00000
43 0.4936 0.00000
44 0.5148 0.00000
45 0.5478 0.00000
46 0.5900 0.00000
47 0.6450 0.00000
48 0.6504 0.00000
49 0.6781 0.00000
50 0.7093 0.00000
51 0.7262 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 -25.3763 1.00000
2 -24.7308 1.00000
3 -24.6583 1.00000
4 -18.9298 1.00000
5 -17.0222 1.00000
6 -16.6300 1.00000
7 -16.4093 1.00000
8 -13.9966 1.00000
9 -12.9396 1.00000
10 -11.8988 1.00000
11 -11.6415 1.00000
12 -11.3529 1.00000
13 -10.8718 1.00000
14 -10.6865 1.00000
15 -10.5389 1.00000
16 -10.4302 1.00000
17 -10.3280 1.00000
18 -10.2653 1.00000
19 -9.6221 1.00000
20 -8.2846 1.00000
21 -7.5602 1.00000
22 -7.3272 1.00000
23 -6.9993 1.00000
24 -6.7791 1.00000
25 -6.6044 1.00000
26 -6.5374 1.00002
27 -6.0585 0.99997
28 -1.5780 -0.00000
29 -0.4799 0.00000
30 -0.1950 0.00000
31 -0.1439 0.00000
32 -0.0008 0.00000
33 0.0569 0.00000
34 0.1122 0.00000
35 0.1467 0.00000
36 0.2644 0.00000
37 0.2892 0.00000
38 0.3186 0.00000
39 0.4258 0.00000
40 0.4581 0.00000
41 0.4654 0.00000
42 0.4726 0.00000
43 0.4936 0.00000
44 0.5148 0.00000
45 0.5478 0.00000
46 0.5900 0.00000
47 0.6451 0.00000
48 0.6504 0.00000
49 0.6781 0.00000
50 0.7093 0.00000
51 0.7262 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
19.659 27.436 -0.008 0.008 -0.000 -0.014 0.016 -0.001
27.436 38.294 -0.010 0.012 -0.001 -0.020 0.022 -0.001
-0.008 -0.010 4.354 0.002 0.000 8.124 0.005 0.000
0.008 0.012 0.002 4.354 0.000 0.005 8.124 0.000
-0.000 -0.001 0.000 0.000 4.354 0.000 0.000 8.123
-0.014 -0.020 8.124 0.005 0.000 15.166 0.008 0.001
0.016 0.022 0.005 8.124 0.000 0.008 15.166 0.001
-0.001 -0.001 0.000 0.000 8.123 0.001 0.001 15.164
pseudopotential strength for first ion, spin component: 2
19.659 27.436 -0.008 0.008 -0.000 -0.014 0.016 -0.001
27.436 38.294 -0.010 0.012 -0.001 -0.020 0.022 -0.001
-0.008 -0.010 4.354 0.002 0.000 8.124 0.005 0.000
0.008 0.012 0.002 4.354 0.000 0.005 8.124 0.000
-0.000 -0.001 0.000 0.000 4.354 0.000 0.000 8.123
-0.014 -0.020 8.124 0.005 0.000 15.166 0.008 0.001
0.016 0.022 0.005 8.124 0.000 0.008 15.166 0.001
-0.001 -0.001 0.000 0.000 8.123 0.001 0.001 15.164
total augmentation occupancy for first ion, spin component: 1
10.855 -5.547 -0.547 1.140 0.035 0.230 -0.472 -0.014
-5.547 3.032 0.417 -0.852 -0.023 -0.161 0.320 0.008
-0.547 0.417 5.695 0.115 0.094 -1.833 -0.121 -0.034
1.140 -0.852 0.115 4.104 -0.109 -0.119 -1.198 0.033
0.035 -0.023 0.094 -0.109 5.457 -0.034 0.032 -1.747
0.230 -0.161 -1.833 -0.119 -0.034 0.615 0.062 0.012
-0.472 0.320 -0.121 -1.198 0.032 0.062 0.367 -0.011
-0.014 0.008 -0.034 0.033 -1.747 0.012 -0.011 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 1363.20164 2272.26965 1065.53237 39.13930 -366.90956 -325.29821
Hartree 1901.75663 2857.64848 1861.23354 16.12803 -300.95211 -266.11099
E(xc) -215.30917 -215.17741 -215.30731 0.15474 -0.15597 0.00684
Local -3822.27443 -5701.69704 -3498.56172 -54.72579 666.18261 586.37975
n-local -87.46666 -93.23428 -96.55729 -0.95417 -2.69850 -3.02741
augment 13.56900 15.62617 15.66336 0.35585 0.43058 0.83340
Kinetic 839.50779 860.32775 863.14159 0.59748 3.77763 6.94027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0710459 -3.2925338 -3.9113144 0.6954575 -0.3253295 -0.2763639
in kB -0.8105743 -0.4396019 -0.5222183 0.0928539 -0.0434363 -0.0368987
external PRESSURE = -0.5907982 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.535E+01 0.150E+02 0.553E+02 -.533E+01 -.129E+02 -.579E+02 0.207E+00 -.169E+01 0.283E+01 0.165E-02 -.508E-02 -.647E-02
0.251E+02 -.173E+01 0.198E+03 -.259E+02 -.197E+01 -.199E+03 0.204E+00 0.329E+01 -.464E+00 0.228E-02 -.247E-02 0.913E-03
-.722E+02 -.214E+03 0.468E+02 0.728E+02 0.215E+03 -.463E+02 -.180E+00 -.476E+00 -.225E+00 -.653E-03 -.675E-02 -.395E-02
0.117E+03 0.182E+03 -.982E+02 -.122E+03 -.186E+03 0.103E+03 0.378E+01 0.366E+01 -.447E+01 0.459E-02 -.104E-02 -.672E-02
-.236E+03 0.444E+02 0.538E+02 0.241E+03 -.455E+02 -.573E+02 -.528E+01 0.141E+01 0.361E+01 -.515E-02 -.520E-02 -.243E-02
0.217E+03 -.113E+03 0.857E+01 -.223E+03 0.116E+03 -.108E+02 0.536E+01 -.319E+01 0.236E+01 0.238E-02 -.201E-02 -.348E-02
0.217E+02 -.454E+01 0.839E+02 -.232E+02 0.440E+01 -.880E+02 0.181E+01 0.937E-01 0.491E+01 0.323E-03 -.851E-03 0.145E-03
-.157E+02 -.752E+02 0.376E+02 0.164E+02 0.801E+02 -.407E+02 -.717E+00 -.490E+01 0.281E+01 0.833E-04 -.577E-03 -.388E-03
-.326E+02 -.519E+02 -.481E+02 0.342E+02 0.521E+02 0.528E+02 -.172E+01 -.118E+00 -.525E+01 0.843E-04 -.706E-03 -.157E-02
-.159E+02 0.788E+02 -.299E+02 0.184E+02 -.833E+02 0.314E+02 -.262E+01 0.463E+01 -.158E+01 0.728E-03 0.858E-04 -.136E-02
0.342E+02 0.414E+01 -.716E+02 -.353E+02 -.141E+01 0.757E+02 0.131E+01 -.290E+01 -.442E+01 0.576E-03 -.833E-03 -.160E-02
0.719E+02 0.425E+02 0.202E+02 -.762E+02 -.438E+02 -.225E+02 0.465E+01 0.124E+01 0.250E+01 0.110E-02 -.205E-04 -.113E-02
-.575E+02 0.652E+02 -.104E+01 0.593E+02 -.702E+02 0.154E+01 -.207E+01 0.510E+01 -.539E+00 -.133E-02 -.524E-03 -.670E-03
-.375E+02 -.531E+01 0.727E+02 0.367E+02 0.646E+01 -.782E+02 0.628E+00 -.143E+01 0.539E+01 -.122E-02 -.872E-03 -.406E-03
-.796E+02 -.356E+02 -.166E+02 0.834E+02 0.390E+02 0.185E+02 -.396E+01 -.347E+01 -.163E+01 -.711E-03 -.677E-03 -.622E-03
0.843E+02 0.195E+02 -.208E+01 -.883E+02 -.225E+02 0.223E+01 0.446E+01 0.304E+01 -.127E+00 -.364E-04 -.817E-03 -.807E-03
0.398E+02 -.688E+02 -.401E+02 -.408E+02 0.734E+02 0.435E+02 0.908E+00 -.461E+01 -.321E+01 0.697E-04 0.322E-03 -.427E-03
0.346E+02 -.425E+02 0.598E+02 -.338E+02 0.443E+02 -.650E+02 -.758E+00 -.201E+01 0.516E+01 0.792E-03 -.357E-03 -.136E-02
-.161E+02 0.219E+03 0.155E+03 0.311E+02 -.233E+03 -.181E+03 -.151E+02 0.142E+02 0.263E+02 0.874E-03 0.183E-02 -.918E-02
-.154E+03 -.114E+01 -.218E+03 0.152E+03 0.858E+01 0.251E+03 0.182E+01 -.776E+01 -.332E+02 -.154E-02 -.727E-02 -.108E-01
0.824E+02 -.626E+02 -.235E+03 -.727E+02 0.607E+02 0.267E+03 -.945E+01 0.141E+01 -.324E+02 0.824E-02 -.467E-02 -.656E-02
-----------------------------------------------------------------------------------------------
0.167E+02 -.547E+01 0.316E+02 -.284E-13 0.000E+00 -.568E-13 -.167E+02 0.550E+01 -.316E+02 0.131E-01 -.385E-01 -.589E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25906 10.13235 10.22569 0.228084 0.394005 0.283526
6.43853 11.32888 8.79396 -0.579882 -0.412377 -0.807672
6.96680 12.44421 9.31121 0.355576 0.588221 0.222564
5.02542 7.82972 11.01931 -0.387760 0.013443 0.028213
8.97381 10.02502 10.12611 0.311353 0.313361 0.127821
3.97745 11.56949 10.68185 -0.071497 0.063484 0.098736
6.05195 11.31019 7.74204 0.371713 -0.045877 0.778305
7.10150 13.38068 8.76739 -0.045703 0.059713 -0.242967
7.30877 12.47111 10.36870 -0.151565 0.065534 -0.576357
5.54737 6.90484 11.33336 -0.146530 0.191569 -0.096442
4.76820 8.43113 11.92335 0.207514 -0.173123 -0.368059
4.07080 7.57178 10.50614 0.338244 -0.057737 0.199344
9.37584 9.00003 10.23202 -0.281214 0.050173 -0.040066
8.83266 10.28706 9.06577 -0.145131 -0.280324 -0.103374
9.76309 10.72174 10.46596 -0.154949 -0.061791 0.261821
3.06603 10.92982 10.70735 0.389711 0.043954 0.022287
3.79857 12.45392 11.30503 -0.098665 0.050312 0.185720
4.13085 11.94756 9.65731 -0.003086 -0.165112 -0.044058
5.86346 8.53821 10.09645 -0.120685 0.223745 -0.189302
7.78723 10.23180 10.89616 -0.284323 -0.332418 0.237433
5.13441 10.90582 11.19583 0.268795 -0.528754 0.022528
-----------------------------------------------------------------------------------
total drift: 0.007420 -0.012292 0.007655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8000573327 eV
energy without entropy= -115.8116801725 energy(sigma->0) = -115.80393161
d Force = 0.1050678E-01[-0.595E-03, 0.216E-01] d Energy = 0.1050186E-01 0.492E-05
d Force =-0.8938209E+01[-0.893E+01,-0.894E+01] d Ewald =-0.8938169E+01-0.399E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4717392E-01 (-0.5719454E+00)
number of electron 53.9999974 magnetization -0.0000001
augmentation part 2.4752498 magnetization -0.0000001
free energy = -0.115847225440E+03 energy without entropy= -0.115858846584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8756681E-02 (-0.1430012E-01)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4812284 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
0.9111
free energy = -0.115855982121E+03 energy without entropy= -0.115867602551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1399686E-02 (-0.4745955E-03)
number of electron 53.9999973 magnetization -0.0000000
augmentation part 2.4797194 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
0.9922 1.9805
free energy = -0.115854582435E+03 energy without entropy= -0.115866199833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5323231E-03 (-0.5193551E-03)
number of electron 53.9999973 magnetization -0.0000000
augmentation part 2.4768836 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
2.1095 0.9260 0.9260
free energy = -0.115855114758E+03 energy without entropy= -0.115866731779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4981456E-04 (-0.1032201E-03)
number of electron 53.9999973 magnetization -0.0000000
augmentation part 2.4774332 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
2.3598 1.0855 1.0855 0.7705
free energy = -0.115855164572E+03 energy without entropy= -0.115866782347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5981154E-05 (-0.2782550E-04)
number of electron 53.9999973 magnetization -0.0000000
augmentation part 2.4784708 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
2.2667 0.9912 0.9912 0.9743 0.9743
free energy = -0.115855170553E+03 energy without entropy= -0.115866788509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5457478E-05 (-0.2277236E-05)
number of electron 53.9999973 magnetization -0.0000000
augmentation part 2.4784708 magnetization -0.0000000
free energy = -0.115855176011E+03 energy without entropy= -0.115866794231E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9742 2 -58.5519 3 -58.8292 4 -59.5862 5 -59.4142
6 -59.5658 7 -42.0243 8 -42.0122 9 -41.8908 10 -41.7513
11 -41.7149 12 -41.7262 13 -41.6784 14 -41.7036 15 -41.6604
16 -41.7690 17 -41.8086 18 -41.8069 19 -80.3785 20 -80.0631
21 -80.1950
E-fermi : -5.8866 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 -25.3776 1.00000
2 -24.6979 1.00000
3 -24.6220 1.00000
4 -18.9170 1.00000
5 -17.0244 1.00000
6 -16.6311 1.00000
7 -16.4192 1.00000
8 -14.0473 1.00000
9 -12.9408 1.00000
10 -11.9006 1.00000
11 -11.6035 1.00000
12 -11.3560 1.00000
13 -10.8534 1.00000
14 -10.6864 1.00000
15 -10.5310 1.00000
16 -10.4261 1.00000
17 -10.3071 1.00000
18 -10.2636 1.00000
19 -9.6587 1.00000
20 -8.3041 1.00000
21 -7.5510 1.00000
22 -7.3512 1.00000
23 -6.9871 1.00000
24 -6.7836 1.00000
25 -6.6360 1.00000
26 -6.5377 1.00002
27 -6.0550 0.99998
28 -1.6310 -0.00000
29 -0.4906 0.00000
30 -0.2072 0.00000
31 -0.1570 0.00000
32 0.0016 0.00000
33 0.0512 0.00000
34 0.0978 0.00000
35 0.1563 0.00000
36 0.2625 0.00000
37 0.2871 0.00000
38 0.3103 0.00000
39 0.4182 0.00000
40 0.4501 0.00000
41 0.4572 0.00000
42 0.4621 0.00000
43 0.4801 0.00000
44 0.5052 0.00000
45 0.5544 0.00000
46 0.5902 0.00000
47 0.6363 0.00000
48 0.6445 0.00000
49 0.6722 0.00000
50 0.7027 0.00000
51 0.7293 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 -25.3776 1.00000
2 -24.6979 1.00000
3 -24.6220 1.00000
4 -18.9170 1.00000
5 -17.0244 1.00000
6 -16.6311 1.00000
7 -16.4192 1.00000
8 -14.0473 1.00000
9 -12.9408 1.00000
10 -11.9006 1.00000
11 -11.6035 1.00000
12 -11.3560 1.00000
13 -10.8534 1.00000
14 -10.6864 1.00000
15 -10.5310 1.00000
16 -10.4261 1.00000
17 -10.3071 1.00000
18 -10.2636 1.00000
19 -9.6587 1.00000
20 -8.3041 1.00000
21 -7.5510 1.00000
22 -7.3512 1.00000
23 -6.9871 1.00000
24 -6.7836 1.00000
25 -6.6360 1.00000
26 -6.5377 1.00002
27 -6.0550 0.99998
28 -1.6310 -0.00000
29 -0.4906 0.00000
30 -0.2072 0.00000
31 -0.1571 0.00000
32 0.0016 0.00000
33 0.0512 0.00000
34 0.0978 0.00000
35 0.1563 0.00000
36 0.2625 0.00000
37 0.2872 0.00000
38 0.3103 0.00000
39 0.4182 0.00000
40 0.4501 0.00000
41 0.4572 0.00000
42 0.4621 0.00000
43 0.4802 0.00000
44 0.5052 0.00000
45 0.5544 0.00000
46 0.5902 0.00000
47 0.6363 0.00000
48 0.6444 0.00000
49 0.6722 0.00000
50 0.7027 0.00000
51 0.7293 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
19.655 27.429 -0.008 0.007 -0.000 -0.014 0.013 -0.000
27.429 38.284 -0.010 0.010 -0.000 -0.020 0.019 -0.001
-0.008 -0.010 4.355 0.002 0.000 8.125 0.005 0.000
0.007 0.010 0.002 4.355 0.000 0.005 8.124 0.000
-0.000 -0.000 0.000 0.000 4.354 0.000 0.000 8.123
-0.014 -0.020 8.125 0.005 0.000 15.167 0.008 0.001
0.013 0.019 0.005 8.124 0.000 0.008 15.167 0.000
-0.000 -0.001 0.000 0.000 8.123 0.001 0.000 15.165
pseudopotential strength for first ion, spin component: 2
19.655 27.429 -0.008 0.007 -0.000 -0.014 0.013 -0.000
27.429 38.284 -0.010 0.010 -0.000 -0.020 0.019 -0.001
-0.008 -0.010 4.355 0.002 0.000 8.125 0.005 0.000
0.007 0.010 0.002 4.355 0.000 0.005 8.124 0.000
-0.000 -0.000 0.000 0.000 4.354 0.000 0.000 8.123
-0.014 -0.020 8.125 0.005 0.000 15.167 0.008 0.001
0.013 0.019 0.005 8.124 0.000 0.008 15.167 0.000
-0.000 -0.001 0.000 0.000 8.123 0.001 0.000 15.165
total augmentation occupancy for first ion, spin component: 1
11.091 -5.687 -0.567 1.202 0.027 0.238 -0.500 -0.011
-5.687 3.111 0.432 -0.886 -0.018 -0.167 0.336 0.006
-0.567 0.432 5.770 0.136 0.109 -1.862 -0.129 -0.040
1.202 -0.886 0.136 4.233 -0.093 -0.127 -1.245 0.027
0.027 -0.018 0.109 -0.093 5.543 -0.040 0.026 -1.780
0.238 -0.167 -1.862 -0.127 -0.040 0.626 0.065 0.015
-0.500 0.336 -0.129 -1.245 0.026 0.065 0.384 -0.009
-0.011 0.006 -0.040 0.027 -1.780 0.015 -0.009 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 1357.63566 2273.11754 1079.55090 45.46053 -363.67299 -322.42728
Hartree 1899.06321 2860.02018 1871.13980 19.49743 -298.53488 -264.24603
E(xc) -215.38741 -215.23785 -215.36218 0.16778 -0.15703 0.00316
Local -3814.34463 -5705.36157 -3521.91063 -64.04777 660.56826 581.86093
n-local -87.33894 -93.20399 -96.35447 -0.98543 -2.67724 -2.96958
augment 13.58035 15.63107 15.61808 0.34376 0.44283 0.82052
Kinetic 840.27122 860.61419 862.85166 0.18987 3.86293 6.75951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5764033 -3.4762900 -3.5227099 0.6261666 -0.1681249 -0.1987835
in kB -0.7445323 -0.4641361 -0.4703338 0.0836025 -0.0224472 -0.0265405
external PRESSURE = -0.5596674 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.465E+01 0.140E+02 0.580E+02 -.470E+01 -.120E+02 -.601E+02 0.210E+00 -.172E+01 0.242E+01 0.457E-02 0.220E-03 -.850E-02
0.253E+02 -.318E+01 0.198E+03 -.259E+02 -.290E+00 -.198E+03 0.452E+00 0.340E+01 -.262E+00 0.539E-03 -.181E-02 -.783E-02
-.726E+02 -.213E+03 0.488E+02 0.730E+02 0.214E+03 -.487E+02 -.298E+00 -.419E+00 -.415E+00 0.338E-02 -.158E-03 -.373E-02
0.117E+03 0.184E+03 -.979E+02 -.121E+03 -.188E+03 0.102E+03 0.380E+01 0.364E+01 -.443E+01 0.259E-02 0.622E-03 -.680E-02
-.236E+03 0.432E+02 0.537E+02 0.241E+03 -.443E+02 -.571E+02 -.539E+01 0.133E+01 0.354E+01 0.479E-02 -.283E-02 -.264E-02
0.216E+03 -.113E+03 0.723E+01 -.221E+03 0.117E+03 -.945E+01 0.533E+01 -.322E+01 0.230E+01 -.453E-02 0.351E-02 -.492E-02
0.218E+02 -.426E+01 0.847E+02 -.234E+02 0.410E+01 -.894E+02 0.186E+01 0.128E+00 0.512E+01 0.656E-03 -.805E-06 -.145E-03
-.155E+02 -.746E+02 0.376E+02 0.161E+02 0.792E+02 -.404E+02 -.688E+00 -.479E+01 0.275E+01 0.628E-03 0.260E-03 -.415E-03
-.327E+02 -.522E+02 -.481E+02 0.344E+02 0.524E+02 0.531E+02 -.175E+01 -.162E+00 -.538E+01 0.125E-02 0.560E-03 -.129E-02
-.160E+02 0.789E+02 -.299E+02 0.185E+02 -.833E+02 0.314E+02 -.260E+01 0.461E+01 -.160E+01 0.638E-03 -.328E-03 -.106E-02
0.343E+02 0.460E+01 -.720E+02 -.355E+02 -.180E+01 0.762E+02 0.131E+01 -.289E+01 -.448E+01 -.520E-04 -.572E-03 -.148E-02
0.721E+02 0.430E+02 0.200E+02 -.766E+02 -.443E+02 -.223E+02 0.471E+01 0.129E+01 0.249E+01 0.327E-03 0.154E-03 -.944E-03
-.573E+02 0.657E+02 -.119E+01 0.591E+02 -.709E+02 0.171E+01 -.201E+01 0.518E+01 -.563E+00 0.668E-03 0.466E-04 -.827E-03
-.375E+02 -.489E+01 0.726E+02 0.368E+02 0.600E+01 -.780E+02 0.641E+00 -.137E+01 0.536E+01 0.488E-03 -.275E-03 -.113E-02
-.797E+02 -.358E+02 -.170E+02 0.836E+02 0.393E+02 0.189E+02 -.399E+01 -.351E+01 -.169E+01 0.837E-03 -.181E-03 -.611E-03
0.841E+02 0.198E+02 -.221E+01 -.882E+02 -.228E+02 0.237E+01 0.444E+01 0.309E+01 -.128E+00 -.148E-02 0.690E-03 -.100E-02
0.399E+02 -.685E+02 -.400E+02 -.409E+02 0.730E+02 0.433E+02 0.946E+00 -.458E+01 -.319E+01 -.115E-02 0.170E-02 -.378E-03
0.348E+02 -.421E+02 0.596E+02 -.340E+02 0.439E+02 -.646E+02 -.753E+00 -.195E+01 0.512E+01 -.185E-03 0.899E-03 -.209E-02
-.143E+02 0.219E+03 0.157E+03 0.289E+02 -.233E+03 -.184E+03 -.147E+02 0.137E+02 0.265E+02 0.209E-02 0.123E-01 -.107E-01
-.157E+03 -.809E+00 -.219E+03 0.155E+03 0.796E+01 0.252E+03 0.165E+01 -.743E+01 -.335E+02 0.256E-02 -.545E-02 -.103E-01
0.840E+02 -.651E+02 -.238E+03 -.748E+02 0.634E+02 0.270E+03 -.927E+01 0.145E+01 -.325E+02 0.127E-01 -.262E-02 -.950E-02
-----------------------------------------------------------------------------------------------
0.161E+02 -.579E+01 0.326E+02 0.142E-13 0.568E-13 0.000E+00 -.161E+02 0.576E+01 -.325E+02 0.313E-01 0.679E-02 -.764E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26120 10.13672 10.22291 0.167492 0.360630 0.326559
6.43172 11.32418 8.78893 -0.214182 -0.068181 -0.294906
6.96907 12.44379 9.30613 0.130001 0.543783 -0.288585
5.02831 7.83556 11.00977 -0.320662 -0.088711 0.135785
8.96887 10.02661 10.13116 0.060688 0.279169 0.114251
3.98439 11.56926 10.68804 0.086609 -0.045685 0.083649
6.05494 11.29991 7.74943 0.216530 -0.034446 0.387116
7.10265 13.38732 8.75711 -0.071874 -0.183692 -0.126783
7.30671 12.47712 10.35564 -0.073663 0.039531 -0.329781
5.55180 6.91123 11.32652 -0.129105 0.205579 -0.131667
4.77282 8.42887 11.91557 0.176340 -0.096114 -0.291810
4.07570 7.57251 10.50489 0.231668 -0.077752 0.122563
9.35722 9.00052 10.23975 -0.185237 -0.020984 -0.036933
8.82435 10.28217 9.06687 -0.119681 -0.260167 0.001886
9.75222 10.72094 10.47615 -0.065768 -0.005639 0.257983
3.07858 10.92183 10.71377 0.386649 0.065066 0.028574
3.79882 12.45464 11.31107 -0.044193 -0.010234 0.146094
4.13900 11.94089 9.65683 -0.015737 -0.184435 0.105583
5.85599 8.55009 10.08977 -0.084301 0.101677 -0.311826
7.77767 10.23021 10.90514 -0.042290 -0.285565 0.130128
5.14977 10.90097 11.20553 -0.089283 -0.233829 -0.027880
-----------------------------------------------------------------------------------
total drift: -0.000049 -0.022082 -0.007753
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8551760109 eV
energy without entropy= -115.8667942308 energy(sigma->0) = -115.85904875
d Force = 0.5513286E-01[ 0.400E-01, 0.703E-01] d Energy = 0.5511868E-01 0.142E-04
d Force =-0.9300046E+01[-0.929E+01,-0.931E+01] d Ewald =-0.9300284E+01 0.238E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.055119 1 .order -0.055133 -0.070264 -0.040002
(g-gl).g = 0.255E+00 g.g = 0.250E+00 gl.gl = 0.386E+00
g(Force) = 0.250E+00 g(Stress)= 0.000E+00 ortho =-0.393E-02
gamma = 0.66221
trial = 0.28445
opt step = 0.66044 (harmonic = 0.66044) maximal distance =0.03565265
next E = -115.881628 (d E = -0.08157)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1231714E-01 (-0.9997655E+00)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4732704 magnetization -0.0000000
free energy = -0.115867487691E+03 energy without entropy= -0.115879104904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1557143E-01 (-0.2524690E-01)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4817491 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9051
0.9051
free energy = -0.115883059122E+03 energy without entropy= -0.115894676301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2445641E-02 (-0.8827161E-03)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4796441 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
0.9827 2.0085
free energy = -0.115880613481E+03 energy without entropy= -0.115892227496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7241602E-03 (-0.9828741E-03)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4755264 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.1060 0.9064 0.9064
free energy = -0.115881337641E+03 energy without entropy= -0.115892951158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5369784E-04 (-0.1974708E-03)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4763186 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
2.3529 1.0740 1.0740 0.7671
free energy = -0.115881391339E+03 energy without entropy= -0.115893005550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1017058E-04 (-0.6077323E-04)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4778501 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
2.2498 0.9945 0.9945 0.9500 0.9500
free energy = -0.115881401510E+03 energy without entropy= -0.115893016012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1058999E-04 (-0.4859204E-05)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4775320 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
2.4648 1.3596 1.3596 0.8102 1.0095 1.0095
free energy = -0.115881412100E+03 energy without entropy= -0.115893026905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3761268E-04 (-0.2225212E-05)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4774720 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
2.5038 1.5257 1.5257 0.9315 0.9315 0.9450 0.8243
free energy = -0.115881449713E+03 energy without entropy= -0.115893064705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2607943E-04 (-0.2395750E-06)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4774627 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
2.5733 2.0425 0.9978 0.9978 1.2726 1.2726 0.9669 0.8051
free energy = -0.115881475792E+03 energy without entropy= -0.115893090716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3790635E-04 (-0.5796921E-06)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4775335 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
2.5962 2.0211 1.2709 1.2709 0.9929 0.9929 1.0994 0.8287 0.8287
free energy = -0.115881513698E+03 energy without entropy= -0.115893128613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1877528E-04 (-0.1422369E-06)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4775490 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
2.7221 2.4841 1.6786 1.6786 1.0024 1.0024 1.0340 1.0340 0.8066 0.8066
free energy = -0.115881532474E+03 energy without entropy= -0.115893147476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4468804E-04 (-0.3575894E-06)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4775750 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
3.9012 2.5261 1.5284 1.5284 1.0390 1.0390 1.0405 1.0405 0.8664 0.8664
0.6950
free energy = -0.115881577162E+03 energy without entropy= -0.115893192252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1301958E-04 (-0.1303537E-06)
number of electron 53.9999991 magnetization 0.0000001
augmentation part 2.4775566 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
4.3925 2.5227 1.5381 1.5381 1.1604 1.1604 0.9785 0.9785 0.9758 0.9758
0.7931 0.6635
free energy = -0.115881590181E+03 energy without entropy= -0.115893205251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1452598E-04 (-0.1288798E-06)
number of electron 53.9999991 magnetization 0.0000001
augmentation part 2.4775270 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5539
5.4151 2.5245 1.9277 1.1789 1.1789 1.0050 1.0050 1.3508 1.3508 1.0223
0.8246 0.7362 0.6811
free energy = -0.115881604707E+03 energy without entropy= -0.115893219737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1097973E-04 (-0.7395635E-07)
number of electron 53.9999991 magnetization 0.0000001
augmentation part 2.4775143 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
5.6790 2.4888 2.2951 1.5285 1.5285 1.1070 1.1070 0.9902 0.9902 1.0118
0.9606 0.8207 0.7459 0.6070
free energy = -0.115881615687E+03 energy without entropy= -0.115893230727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5215403E-05 (-0.3244333E-07)
number of electron 53.9999991 magnetization 0.0000001
augmentation part 2.4775143 magnetization -0.0000002
free energy = -0.115881620902E+03 energy without entropy= -0.115893235956E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8871 2 -58.5566 3 -58.8700 4 -59.5396 5 -59.4216
6 -59.5804 7 -42.2055 8 -41.9386 9 -42.0124 10 -41.6952
11 -41.6941 12 -41.7338 13 -41.7295 14 -41.7073 15 -41.7392
16 -41.7771 17 -41.8177 18 -41.7847 19 -80.3552 20 -80.0481
21 -80.1455
E-fermi : -5.8757 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 -25.3790 1.00000
2 -24.6698 1.00000
3 -24.5459 1.00000
4 -18.9018 1.00000
5 -17.0230 1.00000
6 -16.6267 1.00000
7 -16.4293 1.00000
8 -14.1224 1.00000
9 -12.9376 1.00000
10 -11.8978 1.00000
11 -11.5530 1.00000
12 -11.3533 1.00000
13 -10.8245 1.00000
14 -10.6819 1.00000
15 -10.5287 1.00000
16 -10.4230 1.00000
17 -10.2678 1.00000
18 -10.2448 1.00000
19 -9.7086 1.00000
20 -8.3253 1.00000
21 -7.5344 1.00000
22 -7.3788 1.00000
23 -6.9673 1.00000
24 -6.7882 1.00000
25 -6.6697 1.00000
26 -6.5309 1.00002
27 -6.0441 0.99998
28 -1.7015 -0.00000
29 -0.4811 0.00000
30 -0.2015 0.00000
31 -0.1446 0.00000
32 0.0208 0.00000
33 0.0574 0.00000
34 0.1112 0.00000
35 0.1819 0.00000
36 0.2738 0.00000
37 0.2958 0.00000
38 0.3233 0.00000
39 0.4308 0.00000
40 0.4565 0.00000
41 0.4616 0.00000
42 0.4702 0.00000
43 0.4886 0.00000
44 0.5157 0.00000
45 0.5555 0.00000
46 0.5896 0.00000
47 0.6470 0.00000
48 0.6575 0.00000
49 0.6838 0.00000
50 0.7132 0.00000
51 0.7335 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 -25.3790 1.00000
2 -24.6698 1.00000
3 -24.5459 1.00000
4 -18.9018 1.00000
5 -17.0230 1.00000
6 -16.6267 1.00000
7 -16.4293 1.00000
8 -14.1224 1.00000
9 -12.9376 1.00000
10 -11.8978 1.00000
11 -11.5530 1.00000
12 -11.3533 1.00000
13 -10.8245 1.00000
14 -10.6819 1.00000
15 -10.5287 1.00000
16 -10.4230 1.00000
17 -10.2678 1.00000
18 -10.2448 1.00000
19 -9.7086 1.00000
20 -8.3253 1.00000
21 -7.5344 1.00000
22 -7.3788 1.00000
23 -6.9673 1.00000
24 -6.7882 1.00000
25 -6.6697 1.00000
26 -6.5309 1.00002
27 -6.0441 0.99998
28 -1.7015 -0.00000
29 -0.4811 0.00000
30 -0.2016 0.00000
31 -0.1446 0.00000
32 0.0208 0.00000
33 0.0574 0.00000
34 0.1111 0.00000
35 0.1819 0.00000
36 0.2738 0.00000
37 0.2958 0.00000
38 0.3232 0.00000
39 0.4308 0.00000
40 0.4565 0.00000
41 0.4616 0.00000
42 0.4702 0.00000
43 0.4886 0.00000
44 0.5157 0.00000
45 0.5555 0.00000
46 0.5896 0.00000
47 0.6469 0.00000
48 0.6575 0.00000
49 0.6838 0.00000
50 0.7131 0.00000
51 0.7334 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
19.648 27.420 -0.007 0.006 0.000 -0.014 0.011 0.000
27.420 38.272 -0.010 0.008 0.000 -0.019 0.015 0.001
-0.007 -0.010 4.355 0.002 0.000 8.125 0.004 0.000
0.006 0.008 0.002 4.355 0.000 0.004 8.124 0.000
0.000 0.000 0.000 0.000 4.355 0.000 0.000 8.124
-0.014 -0.019 8.125 0.004 0.000 15.168 0.008 0.000
0.011 0.015 0.004 8.124 0.000 0.008 15.166 0.000
0.000 0.001 0.000 0.000 8.124 0.000 0.000 15.166
pseudopotential strength for first ion, spin component: 2
19.648 27.420 -0.007 0.006 0.000 -0.014 0.011 0.000
27.420 38.272 -0.010 0.008 0.000 -0.019 0.015 0.001
-0.007 -0.010 4.355 0.002 0.000 8.125 0.004 0.000
0.006 0.008 0.002 4.355 0.000 0.004 8.124 0.000
0.000 0.000 0.000 0.000 4.355 0.000 0.000 8.124
-0.014 -0.019 8.125 0.004 0.000 15.168 0.008 0.000
0.011 0.015 0.004 8.124 0.000 0.008 15.166 0.000
0.000 0.001 0.000 0.000 8.124 0.000 0.000 15.166
total augmentation occupancy for first ion, spin component: 1
11.396 -5.868 -0.596 1.284 0.017 0.251 -0.537 -0.007
-5.868 3.214 0.452 -0.931 -0.012 -0.175 0.357 0.004
-0.596 0.452 5.865 0.164 0.131 -1.899 -0.139 -0.049
1.284 -0.931 0.164 4.404 -0.069 -0.137 -1.307 0.017
0.017 -0.012 0.131 -0.069 5.652 -0.049 0.017 -1.821
0.251 -0.175 -1.899 -0.137 -0.049 0.639 0.069 0.018
-0.537 0.357 -0.139 -1.307 0.017 0.069 0.407 -0.005
-0.007 0.004 -0.049 0.017 -1.821 0.018 -0.005 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 1350.13550 2274.08087 1098.34618 53.77730 -359.34975 -318.44348
Hartree 1895.46030 2862.93075 1884.32579 23.91740 -295.29361 -261.65960
E(xc) -215.49069 -215.31812 -215.43707 0.18434 -0.15845 -0.00219
Local -3803.69037 -5709.79295 -3553.07264 -76.29141 653.06054 575.59802
n-local -87.17154 -93.15861 -96.08020 -1.01918 -2.65235 -2.89258
augment 13.59342 15.63754 15.55939 0.32830 0.45831 0.80208
Kinetic 841.30836 861.00080 862.48684 -0.35247 3.98407 6.52042
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9108655 -3.6755723 -2.9275599 0.5442779 0.0487501 -0.0773308
in kB -0.6556731 -0.4907432 -0.3908725 0.0726691 0.0065089 -0.0103248
external PRESSURE = -0.5124296 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.371E+01 0.127E+02 0.616E+02 -.385E+01 -.106E+02 -.631E+02 0.218E+00 -.175E+01 0.187E+01 -.681E-04 -.200E-03 0.384E-03
0.255E+02 -.512E+01 0.197E+03 -.260E+02 0.194E+01 -.196E+03 0.792E+00 0.355E+01 0.256E-01 -.552E-04 -.108E-03 -.273E-04
-.730E+02 -.212E+03 0.515E+02 0.733E+02 0.213E+03 -.518E+02 -.455E+00 -.344E+00 -.676E+00 0.109E-03 0.205E-03 0.133E-03
0.117E+03 0.186E+03 -.975E+02 -.121E+03 -.190E+03 0.102E+03 0.384E+01 0.360E+01 -.438E+01 0.340E-03 0.376E-03 -.422E-03
-.235E+03 0.417E+02 0.536E+02 0.241E+03 -.427E+02 -.569E+02 -.553E+01 0.123E+01 0.345E+01 -.308E-03 0.227E-04 0.285E-03
0.214E+03 -.114E+03 0.549E+01 -.219E+03 0.117E+03 -.767E+01 0.530E+01 -.324E+01 0.224E+01 0.455E-03 -.273E-03 0.251E-03
0.219E+02 -.387E+01 0.858E+02 -.238E+02 0.366E+01 -.914E+02 0.193E+01 0.179E+00 0.541E+01 -.221E-04 -.108E-04 -.908E-04
-.153E+02 -.739E+02 0.374E+02 0.158E+02 0.781E+02 -.401E+02 -.652E+00 -.465E+01 0.267E+01 0.199E-04 0.639E-04 -.296E-04
-.329E+02 -.526E+02 -.480E+02 0.347E+02 0.528E+02 0.536E+02 -.179E+01 -.225E+00 -.556E+01 0.902E-05 -.390E-05 0.525E-04
-.162E+02 0.790E+02 -.300E+02 0.187E+02 -.833E+02 0.314E+02 -.259E+01 0.457E+01 -.162E+01 0.316E-04 0.731E-04 -.735E-04
0.344E+02 0.521E+01 -.725E+02 -.356E+02 -.232E+01 0.768E+02 0.132E+01 -.288E+01 -.456E+01 0.543E-04 0.688E-04 -.798E-04
0.725E+02 0.436E+02 0.197E+02 -.772E+02 -.451E+02 -.222E+02 0.479E+01 0.135E+01 0.247E+01 0.658E-04 0.563E-04 -.459E-04
-.570E+02 0.663E+02 -.139E+01 0.588E+02 -.717E+02 0.195E+01 -.193E+01 0.529E+01 -.595E+00 0.355E-04 -.914E-04 0.154E-04
-.375E+02 -.433E+01 0.725E+02 0.368E+02 0.540E+01 -.777E+02 0.657E+00 -.130E+01 0.532E+01 -.336E-05 0.117E-04 -.939E-04
-.798E+02 -.359E+02 -.175E+02 0.839E+02 0.396E+02 0.196E+02 -.403E+01 -.357E+01 -.177E+01 0.729E-04 0.590E-04 0.453E-04
0.839E+02 0.201E+02 -.239E+01 -.879E+02 -.231E+02 0.256E+01 0.440E+01 0.315E+01 -.129E+00 -.423E-04 -.732E-04 0.992E-05
0.402E+02 -.681E+02 -.398E+02 -.411E+02 0.725E+02 0.430E+02 0.993E+00 -.455E+01 -.317E+01 0.180E-04 0.717E-04 0.662E-04
0.350E+02 -.416E+02 0.592E+02 -.343E+02 0.433E+02 -.640E+02 -.745E+00 -.186E+01 0.507E+01 0.351E-04 0.271E-04 -.867E-04
-.117E+02 0.219E+03 0.161E+03 0.259E+02 -.232E+03 -.188E+03 -.142E+02 0.131E+02 0.268E+02 -.240E-04 0.173E-04 -.185E-03
-.160E+03 -.337E+00 -.221E+03 0.159E+03 0.711E+01 0.254E+03 0.145E+01 -.699E+01 -.339E+02 -.640E-03 0.925E-04 0.582E-03
0.861E+02 -.683E+02 -.241E+03 -.776E+02 0.669E+02 0.274E+03 -.906E+01 0.152E+01 -.328E+02 0.888E-03 -.482E-03 0.573E-03
-----------------------------------------------------------------------------------------------
0.153E+02 -.617E+01 0.338E+02 -.711E-13 0.426E-13 0.000E+00 -.153E+02 0.614E+01 -.338E+02 0.970E-03 -.970E-04 0.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26403 10.14250 10.21924 0.082960 0.312267 0.382530
6.42272 11.31797 8.78229 0.285019 0.375397 0.433954
6.97207 12.44325 9.29942 -0.172998 0.482804 -0.974249
5.03214 7.84329 10.99717 -0.232552 -0.222959 0.277435
8.96236 10.02870 10.13784 -0.265401 0.227181 0.092259
3.99356 11.56896 10.69622 0.278083 -0.182891 0.062435
6.05888 11.28633 7.75920 -0.003187 -0.027327 -0.185586
7.10418 13.39610 8.74351 -0.102964 -0.487023 0.017675
7.30397 12.48506 10.33837 0.033355 0.009698 0.015235
5.55765 6.91967 11.31747 -0.106435 0.224071 -0.179796
4.77893 8.42588 11.90529 0.135079 0.003755 -0.191519
4.08219 7.57348 10.50325 0.089850 -0.106280 0.020756
9.33261 9.00116 10.24997 -0.061357 -0.114762 -0.033615
8.81336 10.27571 9.06832 -0.085018 -0.232827 0.137876
9.73785 10.71987 10.48963 0.054061 0.070493 0.255199
3.09515 10.91126 10.72226 0.382196 0.094324 0.036049
3.79916 12.45560 11.31906 0.025227 -0.088256 0.093969
4.14978 11.93207 9.65619 -0.033804 -0.206610 0.298382
5.84612 8.56580 10.08093 -0.040421 -0.055132 -0.477053
7.76502 10.22812 10.91702 0.284361 -0.221196 0.001554
5.17007 10.89457 11.21836 -0.546053 0.145274 -0.083490
-----------------------------------------------------------------------------------
total drift: 0.004735 -0.025927 -0.008694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8816209023 eV
energy without entropy= -115.8932359561 energy(sigma->0) = -115.88549259
d Force = 0.2624631E-01[-0.384E-03, 0.529E-01] d Energy = 0.2644489E-01-0.199E-03
d Force =-0.1225803E+02[-0.122E+02,-0.123E+02] d Ewald =-0.1225857E+02 0.537E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4342298E-01 (-0.6596132E+00)
number of electron 54.0000010 magnetization 0.0000001
augmentation part 2.4777462 magnetization 0.0000001
free energy = -0.115925038667E+03 energy without entropy= -0.115936649259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8855778E-02 (-0.1406140E-01)
number of electron 54.0000010 magnetization 0.0000001
augmentation part 2.4839162 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
0.9025
free energy = -0.115933894444E+03 energy without entropy= -0.115945506039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1243320E-02 (-0.5134414E-03)
number of electron 54.0000010 magnetization 0.0000001
augmentation part 2.4822009 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5286
0.9415 2.1157
free energy = -0.115932651124E+03 energy without entropy= -0.115944263599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6526247E-03 (-0.5787970E-03)
number of electron 54.0000010 magnetization 0.0000001
augmentation part 2.4789626 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
2.1866 0.9466 0.9466
free energy = -0.115933303749E+03 energy without entropy= -0.115944916661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.7034472E-04 (-0.1134914E-03)
number of electron 54.0000010 magnetization 0.0000001
augmentation part 2.4801790 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
2.3767 1.0833 1.0833 0.7749
free energy = -0.115933233404E+03 energy without entropy= -0.115944846439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2313536E-04 (-0.3270389E-04)
number of electron 54.0000010 magnetization 0.0000001
augmentation part 2.4808126 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
2.3142 1.0153 1.0153 0.9590 0.9590
free energy = -0.115933256540E+03 energy without entropy= -0.115944869591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2353591E-05 (-0.2764918E-05)
number of electron 54.0000010 magnetization 0.0000001
augmentation part 2.4808126 magnetization 0.0000001
free energy = -0.115933258893E+03 energy without entropy= -0.115944871943E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8588 2 -58.5455 3 -58.8653 4 -59.5019 5 -59.4300
6 -59.5710 7 -42.2158 8 -42.0838 9 -41.9302 10 -41.7465
11 -41.7712 12 -41.7953 13 -41.6839 14 -41.7231 15 -41.7584
16 -41.7872 17 -41.7780 18 -41.7852 19 -80.2948 20 -80.0812
21 -80.1596
E-fermi : -5.8757 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 -25.3574 1.00000
2 -24.6671 1.00000
3 -24.5995 1.00000
4 -18.9342 1.00000
5 -17.0309 1.00000
6 -16.6453 1.00000
7 -16.4244 1.00000
8 -14.1480 1.00000
9 -12.9383 1.00000
10 -11.8962 1.00000
11 -11.5771 1.00000
12 -11.3845 1.00000
13 -10.8317 1.00000
14 -10.7072 1.00000
15 -10.5523 1.00000
16 -10.4207 1.00000
17 -10.2726 1.00000
18 -10.2627 1.00000
19 -9.6698 1.00000
20 -8.3384 1.00000
21 -7.5472 1.00000
22 -7.4019 1.00000
23 -6.9542 1.00000
24 -6.8153 1.00000
25 -6.6980 1.00000
26 -6.5344 1.00002
27 -6.0441 0.99998
28 -1.7006 -0.00000
29 -0.4718 0.00000
30 -0.2055 0.00000
31 -0.1308 0.00000
32 0.0320 0.00000
33 0.0671 0.00000
34 0.1115 0.00000
35 0.1878 0.00000
36 0.2836 0.00000
37 0.3012 0.00000
38 0.3174 0.00000
39 0.4262 0.00000
40 0.4575 0.00000
41 0.4583 0.00000
42 0.4750 0.00000
43 0.4890 0.00000
44 0.5142 0.00000
45 0.5644 0.00000
46 0.5960 0.00000
47 0.6475 0.00000
48 0.6641 0.00000
49 0.6907 0.00000
50 0.7286 0.00000
51 0.7394 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 -25.3574 1.00000
2 -24.6671 1.00000
3 -24.5995 1.00000
4 -18.9342 1.00000
5 -17.0309 1.00000
6 -16.6453 1.00000
7 -16.4244 1.00000
8 -14.1480 1.00000
9 -12.9383 1.00000
10 -11.8962 1.00000
11 -11.5771 1.00000
12 -11.3845 1.00000
13 -10.8317 1.00000
14 -10.7072 1.00000
15 -10.5523 1.00000
16 -10.4207 1.00000
17 -10.2726 1.00000
18 -10.2627 1.00000
19 -9.6698 1.00000
20 -8.3384 1.00000
21 -7.5472 1.00000
22 -7.4019 1.00000
23 -6.9542 1.00000
24 -6.8153 1.00000
25 -6.6980 1.00000
26 -6.5344 1.00002
27 -6.0441 0.99998
28 -1.7006 -0.00000
29 -0.4718 0.00000
30 -0.2055 0.00000
31 -0.1308 0.00000
32 0.0320 0.00000
33 0.0671 0.00000
34 0.1115 0.00000
35 0.1878 0.00000
36 0.2835 0.00000
37 0.3012 0.00000
38 0.3174 0.00000
39 0.4262 0.00000
40 0.4574 0.00000
41 0.4582 0.00000
42 0.4749 0.00000
43 0.4890 0.00000
44 0.5142 0.00000
45 0.5644 0.00000
46 0.5960 0.00000
47 0.6475 0.00000
48 0.6641 0.00000
49 0.6907 0.00000
50 0.7286 0.00000
51 0.7393 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
19.647 27.418 -0.007 0.005 0.001 -0.013 0.010 0.001
27.418 38.269 -0.009 0.008 0.001 -0.018 0.015 0.001
-0.007 -0.009 4.355 0.002 0.000 8.125 0.004 0.000
0.005 0.008 0.002 4.355 0.000 0.004 8.125 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 15.168 0.008 0.000
0.010 0.015 0.004 8.125 0.000 0.008 15.168 0.000
0.001 0.001 0.000 0.000 8.125 0.000 0.000 15.168
pseudopotential strength for first ion, spin component: 2
19.647 27.418 -0.007 0.005 0.001 -0.013 0.010 0.001
27.418 38.269 -0.009 0.008 0.001 -0.018 0.015 0.001
-0.007 -0.009 4.355 0.002 0.000 8.125 0.004 0.000
0.005 0.008 0.002 4.355 0.000 0.004 8.125 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 15.168 0.008 0.000
0.010 0.015 0.004 8.125 0.000 0.008 15.168 0.000
0.001 0.001 0.000 0.000 8.125 0.000 0.000 15.168
total augmentation occupancy for first ion, spin component: 1
11.504 -5.931 -0.545 1.315 0.035 0.232 -0.551 -0.014
-5.931 3.249 0.422 -0.950 -0.022 -0.164 0.366 0.008
-0.545 0.422 5.822 0.181 0.110 -1.880 -0.145 -0.041
1.315 -0.950 0.181 4.495 -0.051 -0.144 -1.341 0.010
0.035 -0.022 0.110 -0.051 5.741 -0.041 0.010 -1.855
0.232 -0.164 -1.880 -0.144 -0.041 0.632 0.072 0.015
-0.551 0.366 -0.145 -1.341 0.010 0.072 0.419 -0.003
-0.014 0.008 -0.041 0.010 -1.855 0.015 -0.003 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 1346.79656 2274.29990 1110.59180 56.52190 -357.63792 -316.17788
Hartree 1892.36326 2864.59324 1894.46460 26.31132 -293.77724 -260.10804
E(xc) -215.65748 -215.46950 -215.58717 0.18978 -0.15432 -0.00249
Local -3797.25577 -5711.60874 -3575.27068 -81.31000 649.71937 571.87774
n-local -87.29550 -93.44541 -96.11164 -1.03271 -2.66559 -2.89232
augment 13.59749 15.63473 15.52195 0.32080 0.47724 0.80000
Kinetic 842.75514 861.83304 862.81475 -0.63311 4.19324 6.53757
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7521501 -3.2186039 -2.6322459 0.3679838 0.1547793 0.0345800
in kB -0.5009675 -0.4297312 -0.3514437 0.0491313 0.0206653 0.0046169
external PRESSURE = -0.4273808 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.292E+01 0.118E+02 0.613E+02 -.306E+01 -.972E+01 -.627E+02 0.859E-01 -.198E+01 0.173E+01 0.343E-02 0.661E-03 -.300E-03
0.260E+02 -.480E+01 0.195E+03 -.266E+02 0.157E+01 -.195E+03 0.857E+00 0.357E+01 -.154E+00 0.411E-02 0.526E-02 -.145E-02
-.734E+02 -.212E+03 0.531E+02 0.737E+02 0.212E+03 -.531E+02 -.420E+00 -.500E+00 -.192E+00 0.166E-02 0.271E-02 -.963E-02
0.115E+03 0.186E+03 -.963E+02 -.119E+03 -.190E+03 0.101E+03 0.385E+01 0.362E+01 -.443E+01 0.544E-03 -.141E-02 0.310E-02
-.237E+03 0.400E+02 0.544E+02 0.243E+03 -.411E+02 -.578E+02 -.558E+01 0.986E+00 0.348E+01 -.215E-02 0.103E-02 0.254E-02
0.214E+03 -.116E+03 0.500E+01 -.219E+03 0.119E+03 -.718E+01 0.527E+01 -.322E+01 0.228E+01 0.312E-02 -.259E-02 0.115E-02
0.218E+02 -.319E+01 0.862E+02 -.237E+02 0.289E+01 -.919E+02 0.191E+01 0.240E+00 0.546E+01 0.153E-02 0.151E-02 0.967E-03
-.154E+02 -.746E+02 0.377E+02 0.161E+02 0.793E+02 -.407E+02 -.690E+00 -.486E+01 0.274E+01 0.441E-03 -.617E-03 -.138E-03
-.327E+02 -.525E+02 -.475E+02 0.344E+02 0.527E+02 0.527E+02 -.173E+01 -.202E+00 -.543E+01 0.828E-03 0.284E-03 -.527E-03
-.167E+02 0.793E+02 -.299E+02 0.194E+02 -.839E+02 0.314E+02 -.266E+01 0.464E+01 -.163E+01 -.399E-03 0.171E-03 0.669E-03
0.343E+02 0.527E+01 -.729E+02 -.355E+02 -.216E+01 0.776E+02 0.131E+01 -.296E+01 -.468E+01 0.242E-03 -.815E-03 0.773E-04
0.728E+02 0.441E+02 0.198E+02 -.778E+02 -.457E+02 -.224E+02 0.488E+01 0.140E+01 0.253E+01 0.713E-03 -.343E-03 0.138E-02
-.567E+02 0.666E+02 -.135E+01 0.585E+02 -.719E+02 0.189E+01 -.184E+01 0.527E+01 -.593E+00 -.226E-03 0.999E-04 0.534E-03
-.376E+02 -.359E+01 0.726E+02 0.369E+02 0.466E+01 -.778E+02 0.655E+00 -.121E+01 0.535E+01 -.326E-03 0.699E-03 -.381E-03
-.799E+02 -.359E+02 -.180E+02 0.841E+02 0.395E+02 0.201E+02 -.404E+01 -.356E+01 -.184E+01 0.734E-04 0.662E-03 0.489E-03
0.843E+02 0.204E+02 -.248E+01 -.885E+02 -.236E+02 0.265E+01 0.442E+01 0.322E+01 -.129E+00 0.538E-03 -.812E-04 0.557E-03
0.405E+02 -.679E+02 -.396E+02 -.415E+02 0.722E+02 0.427E+02 0.104E+01 -.449E+01 -.312E+01 0.378E-03 0.328E-03 0.527E-03
0.354E+02 -.414E+02 0.594E+02 -.347E+02 0.431E+02 -.642E+02 -.718E+00 -.182E+01 0.510E+01 0.102E-02 0.255E-03 -.169E-03
-.868E+01 0.219E+03 0.164E+03 0.220E+02 -.232E+03 -.191E+03 -.134E+02 0.128E+02 0.272E+02 -.310E-02 0.117E-01 -.468E-02
-.160E+03 0.768E+00 -.223E+03 0.159E+03 0.540E+01 0.257E+03 0.142E+01 -.625E+01 -.343E+02 0.210E-02 -.697E-02 0.193E-02
0.852E+02 -.684E+02 -.244E+03 -.766E+02 0.667E+02 0.277E+03 -.902E+01 0.196E+01 -.331E+02 0.347E-02 -.212E-02 -.569E-03
-----------------------------------------------------------------------------------------------
0.144E+02 -.673E+01 0.338E+02 0.426E-13 -.142E-13 0.000E+00 -.144E+02 0.669E+01 -.338E+02 0.180E-01 0.104E-01 -.392E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26760 10.15226 10.22312 -0.050267 0.075209 0.338076
6.42089 11.31981 8.78482 0.280913 0.345112 0.283770
6.97133 12.45121 9.27746 -0.079996 0.181184 -0.242860
5.03098 7.84523 10.99250 0.026406 -0.057978 -0.003988
8.95285 10.03422 10.14446 -0.160924 -0.066141 0.106528
4.00529 11.56556 10.70345 0.184571 -0.050591 0.112809
6.06179 11.27563 7.76332 -0.063692 -0.061605 -0.277976
7.10354 13.39426 8.73359 -0.062161 -0.153480 -0.247023
7.30250 12.49121 10.32565 -0.017266 0.053867 -0.215301
5.56021 6.92991 11.30755 0.006587 0.063551 -0.135745
4.78587 8.42369 11.89423 0.054237 0.151074 0.026677
4.08862 7.57236 10.50237 -0.108695 -0.149130 -0.066062
9.31303 8.99965 10.25707 -0.008058 -0.009469 -0.046744
8.80362 10.26681 9.07181 -0.076314 -0.149132 0.164596
9.72798 10.72029 10.50420 0.079463 0.083393 0.198809
3.11426 10.90495 10.72927 0.250604 0.038669 0.040695
3.79985 12.45479 11.32669 0.077437 -0.177353 0.009963
4.15730 11.92186 9.66088 -0.016990 -0.165942 0.303499
5.83799 8.57665 10.06600 -0.091238 -0.076987 -0.382353
7.76045 10.22270 10.92597 0.269477 -0.094507 0.045592
5.17586 10.89228 11.22656 -0.494092 0.220256 -0.012960
-----------------------------------------------------------------------------------
total drift: 0.003155 -0.023595 -0.021858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9332588931 eV
energy without entropy= -115.9448719430 energy(sigma->0) = -115.93712991
d Force = 0.5158993E-01[ 0.355E-01, 0.677E-01] d Energy = 0.5163799E-01-0.481E-04
d Force =-0.9125622E+01[-0.903E+01,-0.922E+01] d Ewald =-0.9125705E+01 0.834E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.051638 1 .order -0.051590 -0.067706 -0.035474
(g-gl).g = 0.196E+00 g.g = 0.189E+00 gl.gl = 0.250E+00
g(Force) = 0.189E+00 g(Stress)= 0.000E+00 ortho =-0.102E-02
gamma = 0.78640
trial = 0.35964
opt step = 0.75547 (harmonic = 0.75547) maximal distance =0.04012671
next E = -115.952732 (d E = -0.07111)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9218270E-02 (-0.7995947E+00)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4804273 magnetization 0.0000001
free energy = -0.115942474810E+03 energy without entropy= -0.115954084243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1088161E-01 (-0.1726716E-01)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4875099 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8990
0.8990
free energy = -0.115953356418E+03 energy without entropy= -0.115964966728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.1522709E-02 (-0.6351313E-03)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4856007 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
0.9372 2.1263
free energy = -0.115951833709E+03 energy without entropy= -0.115963444905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7340305E-03 (-0.7229735E-03)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4819507 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
2.1991 0.9315 0.9315
free energy = -0.115952567739E+03 energy without entropy= -0.115964179520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8497629E-04 (-0.1383187E-03)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4832809 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
2.3796 1.0782 1.0782 0.7719
free energy = -0.115952482763E+03 energy without entropy= -0.115964094608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3381036E-04 (-0.4302665E-04)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4840395 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
2.3119 1.0171 1.0171 0.9494 0.9494
free energy = -0.115952516573E+03 energy without entropy= -0.115964128335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9724342E-05 (-0.3426027E-05)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4840395 magnetization 0.0000000
free energy = -0.115952526297E+03 energy without entropy= -0.115964138137E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8303 2 -58.5372 3 -58.8648 4 -59.4617 5 -59.4410
6 -59.5610 7 -42.2271 8 -42.2555 9 -41.8433 10 -41.8035
11 -41.8587 12 -41.8646 13 -41.6350 14 -41.7411 15 -41.7810
16 -41.7978 17 -41.7332 18 -41.7848 19 -80.2289 20 -80.1194
21 -80.1757
E-fermi : -5.8735 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 -25.3558 1.00000
2 -24.6958 1.00000
3 -24.6060 1.00000
4 -18.9692 1.00000
5 -17.0408 1.00000
6 -16.6672 1.00000
7 -16.4187 1.00000
8 -14.1834 1.00000
9 -12.9403 1.00000
10 -11.8985 1.00000
11 -11.6018 1.00000
12 -11.4165 1.00000
13 -10.8446 1.00000
14 -10.7332 1.00000
15 -10.5792 1.00000
16 -10.4207 1.00000
17 -10.2898 1.00000
18 -10.2659 1.00000
19 -9.6288 1.00000
20 -8.3488 1.00000
21 -7.5589 1.00000
22 -7.4277 1.00000
23 -6.9414 1.00000
24 -6.8479 1.00000
25 -6.7257 1.00000
26 -6.5346 1.00002
27 -6.0418 0.99998
28 -1.7033 -0.00000
29 -0.4660 0.00000
30 -0.2059 0.00000
31 -0.1240 0.00000
32 0.0376 0.00000
33 0.0639 0.00000
34 0.1108 0.00000
35 0.1972 0.00000
36 0.2773 0.00000
37 0.2985 0.00000
38 0.3066 0.00000
39 0.4213 0.00000
40 0.4493 0.00000
41 0.4520 0.00000
42 0.4695 0.00000
43 0.4837 0.00000
44 0.5089 0.00000
45 0.5562 0.00000
46 0.5909 0.00000
47 0.6364 0.00000
48 0.6569 0.00000
49 0.6841 0.00000
50 0.7233 0.00000
51 0.7326 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 -25.3558 1.00000
2 -24.6958 1.00000
3 -24.6060 1.00000
4 -18.9692 1.00000
5 -17.0408 1.00000
6 -16.6672 1.00000
7 -16.4187 1.00000
8 -14.1834 1.00000
9 -12.9403 1.00000
10 -11.8985 1.00000
11 -11.6018 1.00000
12 -11.4165 1.00000
13 -10.8446 1.00000
14 -10.7332 1.00000
15 -10.5792 1.00000
16 -10.4207 1.00000
17 -10.2898 1.00000
18 -10.2659 1.00000
19 -9.6288 1.00000
20 -8.3488 1.00000
21 -7.5589 1.00000
22 -7.4277 1.00000
23 -6.9414 1.00000
24 -6.8479 1.00000
25 -6.7257 1.00000
26 -6.5346 1.00002
27 -6.0418 0.99998
28 -1.7033 -0.00000
29 -0.4660 0.00000
30 -0.2059 0.00000
31 -0.1240 0.00000
32 0.0376 0.00000
33 0.0639 0.00000
34 0.1108 0.00000
35 0.1972 0.00000
36 0.2773 0.00000
37 0.2985 0.00000
38 0.3066 0.00000
39 0.4213 0.00000
40 0.4493 0.00000
41 0.4520 0.00000
42 0.4695 0.00000
43 0.4837 0.00000
44 0.5089 0.00000
45 0.5562 0.00000
46 0.5909 0.00000
47 0.6364 0.00000
48 0.6570 0.00000
49 0.6842 0.00000
50 0.7234 0.00000
51 0.7326 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 0.005 0.001 -0.012 0.010 0.002
27.416 38.265 -0.009 0.008 0.001 -0.016 0.014 0.002
-0.006 -0.009 4.355 0.002 -0.000 8.125 0.004 -0.000
0.005 0.008 0.002 4.355 0.000 0.004 8.126 0.000
0.001 0.001 -0.000 0.000 4.356 -0.000 0.000 8.126
-0.012 -0.016 8.125 0.004 -0.000 15.168 0.008 -0.000
0.010 0.014 0.004 8.126 0.000 0.008 15.169 0.000
0.002 0.002 -0.000 0.000 8.126 -0.000 0.000 15.169
pseudopotential strength for first ion, spin component: 2
19.645 27.416 -0.006 0.005 0.001 -0.012 0.010 0.002
27.416 38.265 -0.009 0.008 0.001 -0.016 0.014 0.002
-0.006 -0.009 4.355 0.002 -0.000 8.125 0.004 -0.000
0.005 0.008 0.002 4.355 0.000 0.004 8.126 0.000
0.001 0.001 -0.000 0.000 4.356 -0.000 0.000 8.126
-0.012 -0.016 8.125 0.004 -0.000 15.168 0.008 -0.000
0.010 0.014 0.004 8.126 0.000 0.008 15.169 0.000
0.002 0.002 -0.000 0.000 8.126 -0.000 0.000 15.169
total augmentation occupancy for first ion, spin component: 1
11.619 -5.997 -0.489 1.352 0.056 0.211 -0.568 -0.021
-5.997 3.287 0.389 -0.972 -0.033 -0.152 0.376 0.013
-0.489 0.389 5.773 0.199 0.085 -1.859 -0.152 -0.031
1.352 -0.972 0.199 4.596 -0.032 -0.150 -1.380 0.003
0.056 -0.033 0.085 -0.032 5.836 -0.031 0.003 -1.892
0.211 -0.152 -1.859 -0.150 -0.031 0.624 0.074 0.011
-0.568 0.376 -0.152 -1.380 0.003 0.074 0.433 0.000
-0.021 0.013 -0.031 0.003 -1.892 0.011 0.000 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 1342.99832 2274.29679 1124.22372 59.41126 -355.91613 -313.61341
Hartree 1888.80627 2866.24658 1905.69583 28.90563 -292.13519 -258.33023
E(xc) -215.83518 -215.63040 -215.74725 0.19580 -0.15009 -0.00286
Local -3789.88446 -5713.17147 -3599.92334 -86.66795 646.20665 567.63953
n-local -87.41875 -93.73569 -96.11959 -1.05118 -2.68330 -2.87648
augment 13.60105 15.63004 15.48072 0.31335 0.49928 0.79786
Kinetic 844.34770 862.73419 863.16664 -0.94429 4.44312 6.55504
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4409010 -2.6858168 -2.2791148 0.1626216 0.2643326 0.1694549
in kB -0.3258964 -0.3585962 -0.3042955 0.0217124 0.0352923 0.0226247
external PRESSURE = -0.3295960 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.206E+01 0.108E+02 0.610E+02 -.220E+01 -.873E+01 -.623E+02 -.635E-01 -.226E+01 0.156E+01 0.451E-02 0.838E-03 -.235E-03
0.265E+02 -.456E+01 0.193E+03 -.271E+02 0.128E+01 -.193E+03 0.930E+00 0.359E+01 -.352E+00 0.532E-02 0.626E-02 -.168E-02
-.738E+02 -.211E+03 0.549E+02 0.742E+02 0.211E+03 -.547E+02 -.381E+00 -.681E+00 0.337E+00 0.255E-02 0.351E-02 -.109E-01
0.114E+03 0.186E+03 -.951E+02 -.117E+03 -.190E+03 0.992E+02 0.386E+01 0.364E+01 -.449E+01 0.128E-02 -.166E-02 0.403E-02
-.239E+03 0.381E+02 0.553E+02 0.245E+03 -.392E+02 -.587E+02 -.565E+01 0.721E+00 0.351E+01 -.147E-02 0.150E-02 0.263E-02
0.215E+03 -.118E+03 0.447E+01 -.220E+03 0.122E+03 -.664E+01 0.524E+01 -.319E+01 0.233E+01 0.392E-02 -.246E-02 0.151E-02
0.217E+02 -.245E+01 0.865E+02 -.237E+02 0.203E+01 -.923E+02 0.190E+01 0.308E+00 0.550E+01 0.196E-02 0.192E-02 0.112E-02
-.156E+02 -.753E+02 0.380E+02 0.163E+02 0.806E+02 -.414E+02 -.735E+00 -.510E+01 0.281E+01 0.638E-03 -.603E-03 -.274E-03
-.326E+02 -.523E+02 -.469E+02 0.342E+02 0.526E+02 0.517E+02 -.166E+01 -.176E+00 -.529E+01 0.108E-02 0.353E-03 -.574E-03
-.173E+02 0.796E+02 -.298E+02 0.202E+02 -.844E+02 0.313E+02 -.275E+01 0.471E+01 -.164E+01 -.355E-03 0.153E-03 0.912E-03
0.341E+02 0.534E+01 -.733E+02 -.354E+02 -.198E+01 0.784E+02 0.131E+01 -.304E+01 -.482E+01 0.376E-03 -.996E-03 0.228E-03
0.730E+02 0.447E+02 0.198E+02 -.784E+02 -.463E+02 -.226E+02 0.498E+01 0.146E+01 0.259E+01 0.903E-03 -.460E-03 0.177E-02
-.564E+02 0.669E+02 -.130E+01 0.582E+02 -.721E+02 0.183E+01 -.174E+01 0.524E+01 -.590E+00 -.158E-03 0.233E-03 0.621E-03
-.377E+02 -.278E+01 0.727E+02 0.370E+02 0.383E+01 -.779E+02 0.652E+00 -.111E+01 0.537E+01 -.202E-03 0.898E-03 -.378E-03
-.801E+02 -.358E+02 -.186E+02 0.842E+02 0.394E+02 0.206E+02 -.405E+01 -.354E+01 -.191E+01 0.134E-03 0.784E-03 0.527E-03
0.847E+02 0.207E+02 -.259E+01 -.890E+02 -.240E+02 0.276E+01 0.445E+01 0.329E+01 -.129E+00 0.679E-03 -.618E-04 0.764E-03
0.409E+02 -.676E+02 -.394E+02 -.419E+02 0.717E+02 0.424E+02 0.109E+01 -.442E+01 -.307E+01 0.532E-03 0.417E-03 0.638E-03
0.358E+02 -.412E+02 0.595E+02 -.351E+02 0.428E+02 -.643E+02 -.686E+00 -.178E+01 0.512E+01 0.134E-02 0.408E-03 -.129E-03
-.535E+01 0.218E+03 0.167E+03 0.178E+02 -.231E+03 -.194E+03 -.125E+02 0.126E+02 0.276E+02 -.211E-02 0.125E-01 -.344E-02
-.160E+03 0.207E+01 -.225E+03 0.159E+03 0.342E+01 0.260E+03 0.138E+01 -.544E+01 -.348E+02 0.309E-02 -.713E-02 0.221E-02
0.842E+02 -.685E+02 -.247E+03 -.756E+02 0.663E+02 0.280E+03 -.898E+01 0.245E+01 -.334E+02 0.480E-02 -.228E-02 -.346E-03
-----------------------------------------------------------------------------------------------
0.134E+02 -.732E+01 0.338E+02 -.426E-13 -.284E-13 0.227E-12 -.135E+02 0.728E+01 -.338E+02 0.288E-01 0.141E-01 -.988E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27153 10.16301 10.22739 -0.203066 -0.202072 0.285468
6.41888 11.32184 8.78761 0.281870 0.331341 0.120954
6.97051 12.45998 9.25330 0.005754 -0.201337 0.547858
5.02970 7.84736 10.98736 0.313568 0.116563 -0.321201
8.94238 10.04030 10.15175 -0.050644 -0.384802 0.117197
4.01819 11.56182 10.71141 0.074791 0.104551 0.161373
6.06500 11.26386 7.76786 -0.129222 -0.102381 -0.374777
7.10283 13.39223 8.72267 -0.011002 0.251913 -0.557185
7.30087 12.49797 10.31164 -0.065755 0.106612 -0.454384
5.56302 6.94118 11.29662 0.135978 -0.117357 -0.088037
4.79350 8.42129 11.88206 -0.036006 0.322560 0.279558
4.09571 7.57113 10.50141 -0.335553 -0.199998 -0.167072
9.29149 8.99800 10.26489 0.054487 0.106643 -0.062395
8.79290 10.25702 9.07565 -0.066604 -0.058300 0.196181
9.71712 10.72075 10.52023 0.107422 0.097321 0.136149
3.13528 10.89800 10.73699 0.104839 -0.024363 0.045353
3.80061 12.45390 11.33509 0.136378 -0.274390 -0.081259
4.16557 11.91062 9.66605 0.001061 -0.121626 0.309434
5.82905 8.58860 10.04958 -0.138718 -0.093738 -0.269752
7.75541 10.21675 10.93584 0.252915 0.043762 0.108104
5.18224 10.88975 11.23558 -0.432494 0.299097 0.068433
-----------------------------------------------------------------------------------
total drift: 0.004036 -0.021986 -0.022791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9525262975 eV
energy without entropy= -115.9641381369 energy(sigma->0) = -115.95639691
d Force = 0.1920092E-01[-0.641E-03, 0.390E-01] d Energy = 0.1926740E-01-0.665E-04
d Force =-0.9830524E+01[-0.972E+01,-0.994E+01] d Ewald =-0.9830605E+01 0.814E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3266844E-01 (-0.8082666E+00)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4828859 magnetization 0.0000000
free energy = -0.115985185013E+03 energy without entropy= -0.115996791098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1107261E-01 (-0.1883676E-01)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4931830 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
0.9032
free energy = -0.115996257623E+03 energy without entropy= -0.116007865743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.1260730E-02 (-0.7664366E-03)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4906989 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
0.9563 1.9863
free energy = -0.115994996893E+03 energy without entropy= -0.116006607277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6680564E-03 (-0.5616090E-03)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4868261 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
2.1911 0.9314 0.9314
free energy = -0.115995664950E+03 energy without entropy= -0.116007276767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.6069358E-05 (-0.1050080E-03)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4882271 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
2.3772 1.0805 1.0805 0.7965
free energy = -0.115995658880E+03 energy without entropy= -0.116007270513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2042018E-04 (-0.2546481E-04)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4891324 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
2.3392 1.0414 1.0414 1.0377 1.0377
free energy = -0.115995679300E+03 energy without entropy= -0.116007290819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1375267E-04 (-0.2816962E-05)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4888573 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
2.5618 1.4276 1.4276 0.8564 1.0041 1.0041
free energy = -0.115995693053E+03 energy without entropy= -0.116007304645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2760668E-04 (-0.8228122E-06)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4888175 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
2.5362 1.8567 0.9872 0.9872 1.2273 1.0333 0.8986
free energy = -0.115995720660E+03 energy without entropy= -0.116007332390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1812820E-04 (-0.2523997E-06)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4888620 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
2.5638 1.8730 1.3430 1.3430 1.0468 1.0468 0.9714 0.8752
free energy = -0.115995738788E+03 energy without entropy= -0.116007350556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2183386E-04 (-0.3170539E-06)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4889187 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
2.6148 1.9423 1.9423 1.0346 1.0346 1.0558 1.0025 1.0025 0.8428
free energy = -0.115995760622E+03 energy without entropy= -0.116007372406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1336568E-04 (-0.9973059E-07)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4889223 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
2.7190 2.5477 1.6994 1.1233 1.1233 1.2848 1.1040 1.1040 0.8612 0.8656
free energy = -0.115995773988E+03 energy without entropy= -0.116007385835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1931116E-04 (-0.1582239E-06)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4889032 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
3.8522 2.5446 1.5763 1.5763 1.1288 1.1288 1.0459 1.0459 0.9120 0.9120
0.7120
free energy = -0.115995793299E+03 energy without entropy= -0.116007405243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9342755E-05 (-0.8817987E-07)
number of electron 54.0000026 magnetization -0.0000000
augmentation part 2.4889032 magnetization 0.0000002
free energy = -0.115995802641E+03 energy without entropy= -0.116007414607E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8705 2 -58.5356 3 -58.8419 4 -59.4827 5 -59.4467
6 -59.5261 7 -42.1234 8 -42.1974 9 -41.9462 10 -41.8378
11 -41.8301 12 -41.8261 13 -41.6807 14 -41.7469 15 -41.7119
16 -41.7735 17 -41.7554 18 -41.8009 19 -80.2632 20 -80.1646
21 -80.2251
E-fermi : -5.8960 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 -25.4332 1.00000
2 -24.8070 1.00000
3 -24.6846 1.00000
4 -19.0247 1.00000
5 -17.0443 1.00000
6 -16.6693 1.00000
7 -16.4123 1.00000
8 -14.1567 1.00000
9 -12.9715 1.00000
10 -11.9057 1.00000
11 -11.6744 1.00000
12 -11.4575 1.00000
13 -10.8826 1.00000
14 -10.7550 1.00000
15 -10.6202 1.00000
16 -10.4500 1.00000
17 -10.3307 1.00000
18 -10.2836 1.00000
19 -9.6666 1.00000
20 -8.3220 1.00000
21 -7.5658 1.00000
22 -7.4419 1.00000
23 -6.9358 1.00000
24 -6.8769 1.00000
25 -6.7370 1.00000
26 -6.5569 1.00002
27 -6.0644 0.99998
28 -1.6518 -0.00000
29 -0.4580 0.00000
30 -0.1847 0.00000
31 -0.1178 0.00000
32 0.0429 0.00000
33 0.0693 0.00000
34 0.1238 0.00000
35 0.2097 0.00000
36 0.2732 0.00000
37 0.3030 0.00000
38 0.3228 0.00000
39 0.4329 0.00000
40 0.4547 0.00000
41 0.4611 0.00000
42 0.4758 0.00000
43 0.4982 0.00000
44 0.5189 0.00000
45 0.5470 0.00000
46 0.5944 0.00000
47 0.6383 0.00000
48 0.6753 0.00000
49 0.6847 0.00000
50 0.7159 0.00000
51 0.7300 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 -25.4332 1.00000
2 -24.8070 1.00000
3 -24.6846 1.00000
4 -19.0247 1.00000
5 -17.0443 1.00000
6 -16.6693 1.00000
7 -16.4123 1.00000
8 -14.1567 1.00000
9 -12.9715 1.00000
10 -11.9057 1.00000
11 -11.6744 1.00000
12 -11.4575 1.00000
13 -10.8826 1.00000
14 -10.7550 1.00000
15 -10.6202 1.00000
16 -10.4500 1.00000
17 -10.3307 1.00000
18 -10.2836 1.00000
19 -9.6666 1.00000
20 -8.3220 1.00000
21 -7.5658 1.00000
22 -7.4419 1.00000
23 -6.9358 1.00000
24 -6.8769 1.00000
25 -6.7370 1.00000
26 -6.5569 1.00002
27 -6.0644 0.99998
28 -1.6518 -0.00000
29 -0.4580 0.00000
30 -0.1847 0.00000
31 -0.1178 0.00000
32 0.0429 0.00000
33 0.0693 0.00000
34 0.1238 0.00000
35 0.2097 0.00000
36 0.2732 0.00000
37 0.3030 0.00000
38 0.3228 0.00000
39 0.4329 0.00000
40 0.4547 0.00000
41 0.4611 0.00000
42 0.4758 0.00000
43 0.4982 0.00000
44 0.5189 0.00000
45 0.5470 0.00000
46 0.5944 0.00000
47 0.6383 0.00000
48 0.6753 0.00000
49 0.6847 0.00000
50 0.7159 0.00000
51 0.7300 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
19.649 27.421 -0.006 0.006 0.001 -0.012 0.012 0.001
27.421 38.273 -0.009 0.009 0.001 -0.016 0.017 0.002
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.004 -0.000
0.006 0.009 0.002 4.356 0.000 0.004 8.126 0.000
0.001 0.001 -0.000 0.000 4.356 -0.000 0.000 8.127
-0.012 -0.016 8.126 0.004 -0.000 15.169 0.008 -0.000
0.012 0.017 0.004 8.126 0.000 0.008 15.170 0.000
0.001 0.002 -0.000 0.000 8.127 -0.000 0.000 15.171
pseudopotential strength for first ion, spin component: 2
19.649 27.421 -0.006 0.006 0.001 -0.012 0.012 0.001
27.421 38.273 -0.009 0.009 0.001 -0.016 0.017 0.002
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.004 -0.000
0.006 0.009 0.002 4.356 0.000 0.004 8.126 0.000
0.001 0.001 -0.000 0.000 4.356 -0.000 0.000 8.127
-0.012 -0.016 8.126 0.004 -0.000 15.169 0.008 -0.000
0.012 0.017 0.004 8.126 0.000 0.008 15.170 0.000
0.001 0.002 -0.000 0.000 8.127 -0.000 0.000 15.171
total augmentation occupancy for first ion, spin component: 1
11.524 -5.942 -0.493 1.325 0.038 0.212 -0.554 -0.014
-5.942 3.258 0.392 -0.956 -0.021 -0.152 0.367 0.008
-0.493 0.392 5.704 0.247 0.077 -1.831 -0.170 -0.028
1.325 -0.956 0.247 4.567 -0.023 -0.168 -1.371 -0.001
0.038 -0.021 0.077 -0.023 5.819 -0.028 -0.001 -1.886
0.212 -0.152 -1.831 -0.168 -0.028 0.613 0.081 0.010
-0.554 0.367 -0.170 -1.371 -0.001 0.081 0.431 0.002
-0.014 0.008 -0.028 -0.001 -1.886 0.010 0.002 0.640
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 1338.22701 2275.15653 1135.39078 57.87626 -349.61890 -310.67448
Hartree 1884.84171 2866.92388 1914.89046 28.75138 -288.05555 -256.03389
E(xc) -215.95857 -215.74878 -215.84783 0.19695 -0.14653 -0.00061
Local -3781.40049 -5714.31941 -3619.98694 -85.17266 636.05853 562.49488
n-local -87.75326 -93.95913 -96.31848 -1.02748 -2.56368 -2.84461
augment 13.62964 15.60701 15.46154 0.31605 0.49263 0.79402
Kinetic 845.95845 863.31508 863.21954 -1.08649 4.12815 6.44942
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5113680 -2.0806843 -2.2467779 -0.1459885 0.2946334 0.1847266
in kB -0.2017900 -0.2778021 -0.2999781 -0.0194916 0.0393379 0.0246637
external PRESSURE = -0.2598567 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+01 0.992E+01 0.582E+02 -.117E+01 -.784E+01 -.597E+02 -.579E-01 -.224E+01 0.171E+01 0.177E-03 0.201E-03 0.343E-03
0.270E+02 -.360E+01 0.193E+03 -.278E+02 0.449E-01 -.193E+03 0.755E+00 0.327E+01 -.561E+00 0.248E-03 -.596E-04 0.249E-03
-.743E+02 -.212E+03 0.562E+02 0.748E+02 0.213E+03 -.561E+02 -.343E+00 -.514E+00 0.263E+00 0.181E-03 -.814E-04 0.137E-03
0.113E+03 0.187E+03 -.952E+02 -.116E+03 -.190E+03 0.994E+02 0.368E+01 0.368E+01 -.447E+01 0.788E-04 -.297E-03 0.480E-03
-.241E+03 0.374E+02 0.565E+02 0.247E+03 -.384E+02 -.600E+02 -.562E+01 0.794E+00 0.357E+01 -.127E-03 -.489E-05 0.212E-03
0.217E+03 -.121E+03 0.502E+01 -.222E+03 0.125E+03 -.728E+01 0.519E+01 -.332E+01 0.234E+01 0.810E-03 -.331E-03 0.295E-03
0.215E+02 -.152E+01 0.859E+02 -.233E+02 0.105E+01 -.913E+02 0.184E+01 0.415E+00 0.533E+01 0.958E-04 -.135E-04 0.101E-03
-.155E+02 -.747E+02 0.385E+02 0.162E+02 0.798E+02 -.417E+02 -.714E+00 -.499E+01 0.282E+01 0.466E-04 -.595E-04 0.555E-04
-.329E+02 -.525E+02 -.470E+02 0.346E+02 0.528E+02 0.524E+02 -.172E+01 -.206E+00 -.545E+01 0.314E-04 -.389E-04 0.257E-04
-.175E+02 0.797E+02 -.297E+02 0.205E+02 -.846E+02 0.313E+02 -.277E+01 0.474E+01 -.166E+01 0.100E-03 -.144E-03 0.129E-03
0.338E+02 0.583E+01 -.732E+02 -.351E+02 -.261E+01 0.781E+02 0.128E+01 -.298E+01 -.476E+01 0.562E-04 0.159E-05 0.174E-03
0.728E+02 0.450E+02 0.193E+02 -.779E+02 -.467E+02 -.219E+02 0.492E+01 0.149E+01 0.251E+01 0.201E-04 -.766E-04 0.558E-04
-.565E+02 0.676E+02 -.111E+01 0.584E+02 -.730E+02 0.166E+01 -.173E+01 0.534E+01 -.582E+00 -.187E-04 -.642E-04 0.592E-04
-.378E+02 -.230E+01 0.728E+02 0.371E+02 0.336E+01 -.780E+02 0.650E+00 -.106E+01 0.538E+01 -.271E-04 0.752E-05 -.375E-05
-.798E+02 -.357E+02 -.189E+02 0.837E+02 0.391E+02 0.207E+02 -.394E+01 -.347E+01 -.191E+01 -.180E-04 0.172E-04 0.562E-04
0.851E+02 0.211E+02 -.253E+01 -.896E+02 -.245E+02 0.269E+01 0.444E+01 0.336E+01 -.115E+00 0.196E-03 -.310E-04 0.697E-04
0.416E+02 -.680E+02 -.396E+02 -.426E+02 0.723E+02 0.427E+02 0.116E+01 -.447E+01 -.310E+01 0.158E-03 -.896E-04 0.262E-04
0.362E+02 -.410E+02 0.600E+02 -.355E+02 0.427E+02 -.651E+02 -.659E+00 -.175E+01 0.521E+01 0.164E-03 -.560E-04 0.938E-04
-.277E+01 0.216E+03 0.171E+03 0.145E+02 -.228E+03 -.200E+03 -.118E+02 0.122E+02 0.286E+02 0.209E-03 0.308E-03 -.245E-03
-.158E+03 0.254E+01 -.227E+03 0.156E+03 0.288E+01 0.262E+03 0.137E+01 -.532E+01 -.352E+02 -.470E-04 -.962E-04 0.476E-03
0.807E+02 -.667E+02 -.249E+03 -.715E+02 0.639E+02 0.283E+03 -.919E+01 0.284E+01 -.337E+02 0.636E-03 -.224E-03 0.376E-03
-----------------------------------------------------------------------------------------------
0.133E+02 -.787E+01 0.337E+02 0.284E-13 0.000E+00 0.568E-13 -.133E+02 0.786E+01 -.337E+02 0.297E-02 -.113E-02 0.317E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27068 10.16815 10.23717 -0.162738 -0.163736 0.163656
6.42308 11.33063 8.79262 -0.103726 -0.280661 -0.349584
6.96991 12.46340 9.24372 0.146953 0.403032 0.297990
5.03522 7.85170 10.97605 0.038801 0.177922 -0.243659
8.93214 10.03748 10.16062 0.239888 -0.147399 0.120617
4.03108 11.56076 10.72181 -0.242676 0.057310 0.069673
6.06508 11.25138 7.76391 -0.010945 -0.055338 -0.026549
7.10198 13.39578 8.70130 -0.022165 0.082779 -0.440611
7.29805 12.50615 10.28974 0.057672 0.161826 -0.081103
5.56837 6.94858 11.28518 0.218802 -0.176100 -0.083002
4.79944 8.42601 11.87730 -0.004064 0.238808 0.126524
4.09481 7.56582 10.49702 -0.206601 -0.141519 -0.094583
9.27375 8.99880 10.27042 0.175139 -0.065232 -0.031503
8.78210 10.24719 9.08316 -0.058533 0.000133 0.199679
9.70987 10.72321 10.53717 -0.021469 -0.080196 -0.018044
3.15594 10.89140 10.74471 -0.041664 -0.043941 0.047278
3.80416 12.44731 11.34074 0.105515 -0.120950 -0.013109
4.17285 11.89819 9.67713 0.028692 -0.018074 0.173428
5.81827 8.59710 10.02947 -0.096436 -0.008990 -0.196714
7.75635 10.21245 10.94677 -0.102118 0.096545 0.198563
5.17867 10.89387 11.24494 0.061672 0.083782 0.181051
-----------------------------------------------------------------------------------
total drift: 0.020985 -0.009741 -0.007154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9958026415 eV
energy without entropy= -116.0074146067 energy(sigma->0) = -115.99967330
d Force = 0.4299344E-01[ 0.212E-01, 0.648E-01] d Energy = 0.4327634E-01-0.283E-03
d Force =-0.7255861E+01[-0.719E+01,-0.732E+01] d Ewald =-0.7255411E+01-0.450E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.043276 1 .order -0.042993 -0.064774 -0.021213
(g-gl).g = 0.150E+00 g.g = 0.149E+00 gl.gl = 0.189E+00
g(Force) = 0.149E+00 g(Stress)= 0.000E+00 ortho =-0.162E-02
gamma = 0.79094
trial = 0.43881
opt step = 0.64099 (harmonic = 0.65250) maximal distance =0.03017035
next E = -116.000717 (d E = -0.04819)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2872290E-02 (-0.1717543E+00)
number of electron 54.0000037 magnetization -0.0000001
augmentation part 2.4885293 magnetization -0.0000001
free energy = -0.115998665589E+03 energy without entropy= -0.116010274821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2243475E-02 (-0.3931271E-02)
number of electron 54.0000037 magnetization -0.0000001
augmentation part 2.4929702 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
0.9172
free energy = -0.116000909064E+03 energy without entropy= -0.116012519459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2509393E-03 (-0.1635540E-03)
number of electron 54.0000037 magnetization -0.0000001
augmentation part 2.4919446 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
0.9661 1.9565
free energy = -0.116000658125E+03 energy without entropy= -0.116012269752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1441569E-03 (-0.1075838E-03)
number of electron 54.0000037 magnetization -0.0000001
augmentation part 2.4903395 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
2.1881 0.9490 0.9490
free energy = -0.116000802282E+03 energy without entropy= -0.116012414531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6622258E-07 (-0.2020957E-04)
number of electron 54.0000037 magnetization -0.0000001
augmentation part 2.4909391 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
2.3827 1.0928 1.0928 0.8053
free energy = -0.116000802348E+03 energy without entropy= -0.116012414477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2858569E-05 (-0.4514482E-05)
number of electron 54.0000037 magnetization -0.0000001
augmentation part 2.4909391 magnetization -0.0000000
free energy = -0.116000805206E+03 energy without entropy= -0.116012417292E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8877 2 -58.5340 3 -58.8291 4 -59.4900 5 -59.4472
6 -59.5091 7 -42.0760 8 -42.1695 9 -41.9951 10 -41.8515
11 -41.8158 12 -41.8064 13 -41.6993 14 -41.7474 15 -41.6787
16 -41.7631 17 -41.7656 18 -41.8088 19 -80.2766 20 -80.1852
21 -80.2499
E-fermi : -5.9047 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 -25.4703 1.00000
2 -24.8620 1.00000
3 -24.7138 1.00000
4 -19.0492 1.00000
5 -17.0445 1.00000
6 -16.6685 1.00000
7 -16.4082 1.00000
8 -14.1440 1.00000
9 -12.9851 1.00000
10 -11.9074 1.00000
11 -11.7083 1.00000
12 -11.4741 1.00000
13 -10.8993 1.00000
14 -10.7665 1.00000
15 -10.6373 1.00000
16 -10.4603 1.00000
17 -10.3470 1.00000
18 -10.2906 1.00000
19 -9.6819 1.00000
20 -8.3092 1.00000
21 -7.5672 1.00000
22 -7.4461 1.00000
23 -6.9386 1.00000
24 -6.8846 1.00000
25 -6.7388 1.00000
26 -6.5653 1.00002
27 -6.0731 0.99998
28 -1.6269 -0.00000
29 -0.4488 0.00000
30 -0.1733 0.00000
31 -0.1085 0.00000
32 0.0498 0.00000
33 0.0696 0.00000
34 0.1275 0.00000
35 0.2204 0.00000
36 0.2699 0.00000
37 0.3031 0.00000
38 0.3273 0.00000
39 0.4354 0.00000
40 0.4527 0.00000
41 0.4630 0.00000
42 0.4762 0.00000
43 0.4994 0.00000
44 0.5184 0.00000
45 0.5420 0.00000
46 0.5894 0.00000
47 0.6391 0.00000
48 0.6727 0.00000
49 0.6832 0.00000
50 0.7107 0.00000
51 0.7301 0.00000
52 0.7968 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4703 1.00000
2 -24.8620 1.00000
3 -24.7138 1.00000
4 -19.0492 1.00000
5 -17.0445 1.00000
6 -16.6685 1.00000
7 -16.4082 1.00000
8 -14.1440 1.00000
9 -12.9851 1.00000
10 -11.9074 1.00000
11 -11.7083 1.00000
12 -11.4741 1.00000
13 -10.8993 1.00000
14 -10.7665 1.00000
15 -10.6373 1.00000
16 -10.4603 1.00000
17 -10.3470 1.00000
18 -10.2906 1.00000
19 -9.6819 1.00000
20 -8.3092 1.00000
21 -7.5672 1.00000
22 -7.4461 1.00000
23 -6.9386 1.00000
24 -6.8846 1.00000
25 -6.7388 1.00000
26 -6.5653 1.00002
27 -6.0731 0.99998
28 -1.6269 -0.00000
29 -0.4488 0.00000
30 -0.1733 0.00000
31 -0.1085 0.00000
32 0.0498 0.00000
33 0.0695 0.00000
34 0.1275 0.00000
35 0.2204 0.00000
36 0.2699 0.00000
37 0.3031 0.00000
38 0.3273 0.00000
39 0.4354 0.00000
40 0.4526 0.00000
41 0.4630 0.00000
42 0.4762 0.00000
43 0.4994 0.00000
44 0.5184 0.00000
45 0.5420 0.00000
46 0.5894 0.00000
47 0.6391 0.00000
48 0.6727 0.00000
49 0.6832 0.00000
50 0.7107 0.00000
51 0.7301 0.00000
52 0.7968 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.650 27.423 -0.006 0.007 0.001 -0.012 0.013 0.001
27.423 38.276 -0.009 0.009 0.001 -0.017 0.018 0.002
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.004 -0.000
0.007 0.009 0.002 4.356 0.000 0.004 8.126 0.000
0.001 0.001 -0.000 0.000 4.356 -0.000 0.000 8.127
-0.012 -0.017 8.126 0.004 -0.000 15.169 0.008 -0.000
0.013 0.018 0.004 8.126 0.000 0.008 15.170 0.000
0.001 0.002 -0.000 0.000 8.127 -0.000 0.000 15.171
pseudopotential strength for first ion, spin component: 2
19.650 27.423 -0.006 0.007 0.001 -0.012 0.013 0.001
27.423 38.276 -0.009 0.009 0.001 -0.017 0.018 0.002
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.004 -0.000
0.007 0.009 0.002 4.356 0.000 0.004 8.126 0.000
0.001 0.001 -0.000 0.000 4.356 -0.000 0.000 8.127
-0.012 -0.017 8.126 0.004 -0.000 15.169 0.008 -0.000
0.013 0.018 0.004 8.126 0.000 0.008 15.170 0.000
0.001 0.002 -0.000 0.000 8.127 -0.000 0.000 15.171
total augmentation occupancy for first ion, spin component: 1
11.476 -5.914 -0.491 1.314 0.030 0.211 -0.548 -0.011
-5.914 3.243 0.390 -0.950 -0.015 -0.151 0.364 0.006
-0.491 0.390 5.669 0.269 0.071 -1.817 -0.177 -0.026
1.314 -0.950 0.269 4.553 -0.019 -0.176 -1.366 -0.002
0.030 -0.015 0.071 -0.019 5.809 -0.026 -0.002 -1.882
0.211 -0.151 -1.817 -0.176 -0.026 0.607 0.083 0.009
-0.548 0.364 -0.177 -1.366 -0.002 0.083 0.429 0.002
-0.011 0.006 -0.026 -0.002 -1.882 0.009 0.002 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 1335.96729 2275.49049 1140.61417 57.11087 -346.76496 -309.27339
Hartree 1882.95982 2867.17172 1919.17474 28.66582 -286.18110 -254.94942
E(xc) -216.01515 -215.80296 -215.89430 0.19736 -0.14487 0.00048
Local -3777.36545 -5714.69953 -3629.34860 -84.41572 631.42588 560.05812
n-local -87.91607 -94.06452 -96.41937 -1.01157 -2.50753 -2.82862
augment 13.64358 15.59849 15.45258 0.31729 0.48905 0.79133
Kinetic 846.70885 863.59209 863.24207 -1.14930 3.98219 6.39699
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0729862 -1.7700611 -2.2345640 -0.2852567 0.2986622 0.1954983
in kB -0.1432595 -0.2363293 -0.2983473 -0.0380860 0.0398758 0.0261019
external PRESSURE = -0.2259787 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.613E+00 0.957E+01 0.569E+02 -.699E+00 -.747E+01 -.585E+02 -.674E-01 -.224E+01 0.178E+01 0.185E-02 -.272E-02 0.421E-03
0.272E+02 -.314E+01 0.193E+03 -.281E+02 -.564E+00 -.193E+03 0.673E+00 0.312E+01 -.661E+00 0.493E-02 0.317E-02 0.622E-02
-.745E+02 -.213E+03 0.568E+02 0.751E+02 0.214E+03 -.568E+02 -.328E+00 -.436E+00 0.226E+00 0.643E-03 -.431E-02 0.119E-02
0.112E+03 0.187E+03 -.953E+02 -.116E+03 -.190E+03 0.995E+02 0.359E+01 0.371E+01 -.446E+01 0.459E-02 -.608E-03 -.595E-03
-.242E+03 0.371E+02 0.571E+02 0.248E+03 -.380E+02 -.606E+02 -.561E+01 0.828E+00 0.360E+01 -.321E-02 -.505E-02 0.190E-02
0.218E+03 -.123E+03 0.528E+01 -.223E+03 0.126E+03 -.760E+01 0.516E+01 -.339E+01 0.234E+01 0.226E-02 -.937E-03 0.180E-02
0.214E+02 -.111E+01 0.857E+02 -.231E+02 0.621E+00 -.908E+02 0.182E+01 0.460E+00 0.525E+01 0.717E-03 0.199E-03 0.553E-03
-.155E+02 -.745E+02 0.387E+02 0.161E+02 0.794E+02 -.419E+02 -.704E+00 -.494E+01 0.282E+01 0.134E-03 -.131E-02 0.769E-03
-.330E+02 -.525E+02 -.471E+02 0.349E+02 0.529E+02 0.527E+02 -.175E+01 -.220E+00 -.553E+01 -.270E-03 -.976E-03 -.711E-03
-.176E+02 0.797E+02 -.297E+02 0.207E+02 -.847E+02 0.313E+02 -.277E+01 0.476E+01 -.167E+01 0.656E-03 0.405E-03 -.190E-03
0.337E+02 0.605E+01 -.731E+02 -.349E+02 -.290E+01 0.779E+02 0.127E+01 -.295E+01 -.473E+01 0.995E-03 0.761E-04 0.509E-04
0.727E+02 0.452E+02 0.190E+02 -.777E+02 -.468E+02 -.216E+02 0.490E+01 0.150E+01 0.247E+01 0.107E-02 -.976E-04 0.467E-04
-.565E+02 0.678E+02 -.102E+01 0.585E+02 -.734E+02 0.158E+01 -.173E+01 0.539E+01 -.578E+00 -.132E-02 0.167E-03 0.381E-03
-.378E+02 -.208E+01 0.728E+02 0.371E+02 0.314E+01 -.780E+02 0.649E+00 -.104E+01 0.538E+01 -.690E-03 -.650E-03 0.850E-03
-.797E+02 -.356E+02 -.190E+02 0.835E+02 0.389E+02 0.208E+02 -.389E+01 -.344E+01 -.191E+01 -.756E-03 -.465E-03 0.491E-03
0.853E+02 0.213E+02 -.250E+01 -.899E+02 -.248E+02 0.265E+01 0.444E+01 0.339E+01 -.109E+00 0.180E-02 0.215E-03 0.508E-03
0.419E+02 -.681E+02 -.396E+02 -.430E+02 0.726E+02 0.428E+02 0.120E+01 -.449E+01 -.312E+01 0.105E-02 -.117E-02 -.132E-03
0.364E+02 -.409E+02 0.603E+02 -.357E+02 0.426E+02 -.654E+02 -.646E+00 -.173E+01 0.525E+01 0.771E-03 -.614E-03 0.154E-02
-.157E+01 0.215E+03 0.173E+03 0.130E+02 -.227E+03 -.203E+03 -.115E+02 0.120E+02 0.291E+02 -.566E-02 0.269E-02 -.754E-02
-.157E+03 0.276E+01 -.228E+03 0.155E+03 0.263E+01 0.264E+03 0.137E+01 -.526E+01 -.353E+02 0.447E-02 -.797E-02 0.457E-02
0.791E+02 -.658E+02 -.250E+03 -.695E+02 0.628E+02 0.284E+03 -.929E+01 0.303E+01 -.338E+02 -.276E-02 0.645E-03 0.301E-02
-----------------------------------------------------------------------------------------------
0.132E+02 -.809E+01 0.337E+02 0.000E+00 -.426E-13 0.171E-12 -.132E+02 0.811E+01 -.337E+02 0.113E-01 -.193E-01 0.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27028 10.17052 10.24168 -0.152130 -0.145939 0.118047
6.42502 11.33468 8.79492 -0.285139 -0.580492 -0.568029
6.96964 12.46498 9.23930 0.212421 0.689798 0.176826
5.03777 7.85370 10.97085 -0.089884 0.204300 -0.210946
8.92741 10.03618 10.16471 0.375708 -0.039838 0.118606
4.03703 11.56027 10.72660 -0.398920 0.038533 0.019611
6.06511 11.24563 7.76209 0.042811 -0.029751 0.129781
7.10159 13.39741 8.69146 -0.026205 0.007506 -0.386824
7.29676 12.50992 10.27965 0.118335 0.189587 0.099416
5.57083 6.95198 11.27991 0.258041 -0.203553 -0.080263
4.80217 8.42818 11.87511 0.010880 0.201426 0.057840
4.09440 7.56338 10.49500 -0.146662 -0.113802 -0.061787
9.26558 8.99917 10.27297 0.232472 -0.146675 -0.017239
8.77712 10.24267 9.08663 -0.054156 0.027370 0.201830
9.70652 10.72435 10.54497 -0.077077 -0.159825 -0.088271
3.16545 10.88835 10.74827 -0.110883 -0.053139 0.047745
3.80580 12.44427 11.34335 0.090500 -0.048851 0.019008
4.17620 11.89246 9.68224 0.041951 0.029830 0.109588
5.81331 8.60101 10.02020 -0.074603 0.032414 -0.160718
7.75679 10.21047 10.95181 -0.269618 0.122016 0.239430
5.17703 10.89577 11.24925 0.302160 -0.020916 0.236350
-----------------------------------------------------------------------------------
total drift: 0.012856 -0.007076 -0.006849
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0008052064 eV
energy without entropy= -116.0124172924 energy(sigma->0) = -116.00467590
d Force = 0.5000197E-02[ 0.227E-03, 0.977E-02] d Energy = 0.5002565E-02-0.237E-05
d Force =-0.3297722E+01[-0.328E+01,-0.331E+01] d Ewald =-0.3297676E+01-0.452E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1153358E-01 (-0.1095202E+01)
number of electron 54.0000041 magnetization -0.0000001
augmentation part 2.4824600 magnetization 0.0000000
free energy = -0.116012335925E+03 energy without entropy= -0.116023939480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1821918E-01 (-0.2802426E-01)
number of electron 54.0000042 magnetization -0.0000001
augmentation part 2.4912129 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8583
0.8583
free energy = -0.116030555102E+03 energy without entropy= -0.116042160330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2092585E-02 (-0.8700308E-03)
number of electron 54.0000042 magnetization -0.0000001
augmentation part 2.4890790 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
0.9935 1.9563
free energy = -0.116028462517E+03 energy without entropy= -0.116040068194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7769728E-03 (-0.1057147E-02)
number of electron 54.0000042 magnetization -0.0000001
augmentation part 2.4842288 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
2.1537 0.9823 0.9823
free energy = -0.116029239490E+03 energy without entropy= -0.116040846025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.6062085E-04 (-0.2048142E-03)
number of electron 54.0000042 magnetization -0.0000001
augmentation part 2.4861404 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
2.3696 1.1545 1.1545 0.7714
free energy = -0.116029178869E+03 energy without entropy= -0.116040785376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3627287E-04 (-0.7310726E-04)
number of electron 54.0000042 magnetization -0.0000001
augmentation part 2.4876064 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
2.2915 1.1606 1.0329 0.9981 0.9981
free energy = -0.116029215142E+03 energy without entropy= -0.116040821623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.3514368E-05 (-0.1201696E-04)
number of electron 54.0000042 magnetization -0.0000001
augmentation part 2.4868869 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
2.5247 1.3427 1.3427 1.0469 1.0469 0.8123
free energy = -0.116029211628E+03 energy without entropy= -0.116040818168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1810646E-04 (-0.2017672E-05)
number of electron 54.0000042 magnetization -0.0000000
augmentation part 2.4867649 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
2.5469 1.6935 1.2763 0.9564 0.9564 0.9407 0.9407
free energy = -0.116029229734E+03 energy without entropy= -0.116040836347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9549432E-05 (-0.2000886E-06)
number of electron 54.0000042 magnetization -0.0000000
augmentation part 2.4867649 magnetization -0.0000000
free energy = -0.116029239283E+03 energy without entropy= -0.116040845905E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8882 2 -58.5444 3 -58.8380 4 -59.5236 5 -59.4513
6 -59.4914 7 -42.1376 8 -42.1882 9 -42.1412 10 -41.7604
11 -41.7497 12 -41.7558 13 -41.7622 14 -41.7556 15 -41.7328
16 -41.8233 17 -41.8557 18 -41.8535 19 -80.3145 20 -80.1822
21 -80.2631
E-fermi : -5.9301 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 -25.4849 1.00000
2 -24.8474 1.00000
3 -24.7543 1.00000
4 -18.9070 1.00000
5 -17.0465 1.00000
6 -16.6523 1.00000
7 -16.4384 1.00000
8 -14.1851 1.00000
9 -12.9857 1.00000
10 -11.8929 1.00000
11 -11.7121 1.00000
12 -11.4782 1.00000
13 -10.9030 1.00000
14 -10.7717 1.00000
15 -10.6565 1.00000
16 -10.4497 1.00000
17 -10.3372 1.00000
18 -10.2948 1.00000
19 -9.6550 1.00000
20 -8.3576 1.00000
21 -7.5925 1.00000
22 -7.4722 1.00000
23 -6.9053 1.00000
24 -6.8425 1.00000
25 -6.7355 1.00000
26 -6.6047 1.00001
27 -6.0985 0.99999
28 -1.7165 -0.00000
29 -0.4524 0.00000
30 -0.1790 0.00000
31 -0.1166 0.00000
32 0.0588 0.00000
33 0.0719 0.00000
34 0.1242 0.00000
35 0.2228 0.00000
36 0.2721 0.00000
37 0.2926 0.00000
38 0.3228 0.00000
39 0.4368 0.00000
40 0.4591 0.00000
41 0.4643 0.00000
42 0.4741 0.00000
43 0.4938 0.00000
44 0.5169 0.00000
45 0.5479 0.00000
46 0.5920 0.00000
47 0.6322 0.00000
48 0.6589 0.00000
49 0.6807 0.00000
50 0.7114 0.00000
51 0.7292 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 -25.4849 1.00000
2 -24.8474 1.00000
3 -24.7543 1.00000
4 -18.9070 1.00000
5 -17.0465 1.00000
6 -16.6523 1.00000
7 -16.4384 1.00000
8 -14.1851 1.00000
9 -12.9857 1.00000
10 -11.8929 1.00000
11 -11.7121 1.00000
12 -11.4782 1.00000
13 -10.9030 1.00000
14 -10.7717 1.00000
15 -10.6565 1.00000
16 -10.4497 1.00000
17 -10.3372 1.00000
18 -10.2948 1.00000
19 -9.6550 1.00000
20 -8.3576 1.00000
21 -7.5925 1.00000
22 -7.4722 1.00000
23 -6.9053 1.00000
24 -6.8425 1.00000
25 -6.7355 1.00000
26 -6.6047 1.00001
27 -6.0985 0.99999
28 -1.7165 -0.00000
29 -0.4524 0.00000
30 -0.1790 0.00000
31 -0.1166 0.00000
32 0.0588 0.00000
33 0.0719 0.00000
34 0.1242 0.00000
35 0.2228 0.00000
36 0.2721 0.00000
37 0.2926 0.00000
38 0.3228 0.00000
39 0.4368 0.00000
40 0.4591 0.00000
41 0.4643 0.00000
42 0.4741 0.00000
43 0.4939 0.00000
44 0.5169 0.00000
45 0.5479 0.00000
46 0.5920 0.00000
47 0.6322 0.00000
48 0.6589 0.00000
49 0.6807 0.00000
50 0.7114 0.00000
51 0.7292 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
19.650 27.423 -0.007 0.008 0.000 -0.012 0.014 0.000
27.423 38.275 -0.009 0.011 0.000 -0.017 0.020 0.001
-0.007 -0.009 4.355 0.002 -0.000 8.125 0.004 -0.000
0.008 0.011 0.002 4.356 0.000 0.004 8.126 0.000
0.000 0.000 -0.000 0.000 4.356 -0.000 0.000 8.127
-0.012 -0.017 8.125 0.004 -0.000 15.169 0.008 -0.001
0.014 0.020 0.004 8.126 0.000 0.008 15.170 0.000
0.000 0.001 -0.000 0.000 8.127 -0.001 0.000 15.171
pseudopotential strength for first ion, spin component: 2
19.650 27.423 -0.007 0.008 0.000 -0.012 0.014 0.000
27.423 38.275 -0.009 0.011 0.000 -0.017 0.020 0.001
-0.007 -0.009 4.355 0.002 -0.000 8.125 0.004 -0.000
0.008 0.011 0.002 4.356 0.000 0.004 8.126 0.000
0.000 0.000 -0.000 0.000 4.356 -0.000 0.000 8.127
-0.012 -0.017 8.125 0.004 -0.000 15.169 0.008 -0.001
0.014 0.020 0.004 8.126 0.000 0.008 15.170 0.000
0.000 0.001 -0.000 0.000 8.127 -0.001 0.000 15.171
total augmentation occupancy for first ion, spin component: 1
11.454 -5.904 -0.510 1.323 -0.008 0.217 -0.549 0.004
-5.904 3.238 0.398 -0.951 0.008 -0.154 0.364 -0.003
-0.510 0.398 5.630 0.368 0.063 -1.801 -0.212 -0.022
1.323 -0.951 0.368 4.566 -0.010 -0.211 -1.374 -0.005
-0.008 0.008 0.063 -0.010 5.807 -0.022 -0.006 -1.881
0.217 -0.154 -1.801 -0.211 -0.022 0.602 0.096 0.008
-0.549 0.364 -0.212 -1.374 -0.006 0.096 0.433 0.003
0.004 -0.003 -0.022 -0.005 -1.881 0.008 0.003 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 1323.14423 2267.58797 1155.40795 57.89633 -335.93760 -303.39669
Hartree 1873.13720 2862.24386 1927.94469 29.97725 -278.48275 -250.49953
E(xc) -215.94635 -215.72405 -215.79076 0.20187 -0.14907 0.00298
Local -3755.18774 -5702.61418 -3651.90069 -86.78031 612.74224 549.80015
n-local -87.75742 -94.02305 -96.35470 -1.08701 -2.16523 -2.80570
augment 13.66275 15.60142 15.42899 0.31837 0.46083 0.77904
Kinetic 846.73597 863.08103 862.08353 -1.26274 3.37184 6.20759
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2672089 -2.9028771 -2.2368624 -0.7362401 -0.1597302 0.0878535
in kB -0.1691911 -0.3875770 -0.2986542 -0.0982989 -0.0213263 0.0117297
external PRESSURE = -0.2851408 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.780E+00 0.815E+01 0.551E+02 0.688E+00 -.609E+01 -.569E+02 0.823E-01 -.203E+01 0.155E+01 0.460E-03 -.342E-02 0.378E-02
0.250E+02 -.533E+01 0.190E+03 -.255E+02 0.230E+01 -.190E+03 0.805E+00 0.343E+01 -.409E+00 0.690E-03 -.240E-02 0.150E-02
-.725E+02 -.210E+03 0.578E+02 0.726E+02 0.210E+03 -.584E+02 -.554E+00 -.878E+00 -.215E+00 0.220E-02 0.973E-03 0.246E-02
0.112E+03 0.188E+03 -.957E+02 -.116E+03 -.191E+03 0.100E+03 0.351E+01 0.357E+01 -.437E+01 0.351E-02 0.698E-03 -.109E-02
-.241E+03 0.367E+02 0.560E+02 0.247E+03 -.375E+02 -.594E+02 -.575E+01 0.803E+00 0.356E+01 0.874E-03 -.270E-02 0.218E-02
0.218E+03 -.123E+03 0.510E+01 -.223E+03 0.126E+03 -.744E+01 0.526E+01 -.350E+01 0.233E+01 0.224E-02 -.232E-02 0.370E-02
0.213E+02 -.697E+00 0.857E+02 -.232E+02 0.153E+00 -.912E+02 0.185E+01 0.517E+00 0.536E+01 0.796E-04 -.241E-03 -.169E-03
-.151E+02 -.736E+02 0.400E+02 0.158E+02 0.785E+02 -.433E+02 -.668E+00 -.488E+01 0.299E+01 0.347E-03 0.311E-03 0.128E-03
-.332E+02 -.519E+02 -.471E+02 0.352E+02 0.524E+02 0.534E+02 -.181E+01 -.174E+00 -.575E+01 0.485E-03 -.283E-03 0.765E-03
-.177E+02 0.792E+02 -.294E+02 0.206E+02 -.838E+02 0.309E+02 -.270E+01 0.462E+01 -.163E+01 0.871E-03 -.269E-03 -.266E-04
0.332E+02 0.678E+01 -.729E+02 -.344E+02 -.389E+01 0.773E+02 0.121E+01 -.284E+01 -.464E+01 0.267E-03 0.344E-03 0.336E-03
0.722E+02 0.457E+02 0.183E+02 -.770E+02 -.473E+02 -.206E+02 0.482E+01 0.156E+01 0.236E+01 0.724E-04 -.144E-03 0.521E-04
-.562E+02 0.682E+02 -.739E+00 0.582E+02 -.740E+02 0.132E+01 -.169E+01 0.548E+01 -.544E+00 0.109E-03 -.506E-03 0.252E-03
-.374E+02 -.175E+01 0.727E+02 0.367E+02 0.283E+01 -.779E+02 0.713E+00 -.101E+01 0.539E+01 0.505E-03 -.699E-03 0.560E-03
-.796E+02 -.359E+02 -.192E+02 0.835E+02 0.392E+02 0.211E+02 -.389E+01 -.350E+01 -.195E+01 0.265E-03 -.487E-03 0.304E-03
0.856E+02 0.220E+02 -.248E+01 -.903E+02 -.257E+02 0.264E+01 0.446E+01 0.352E+01 -.993E-01 0.216E-03 -.174E-03 0.580E-03
0.421E+02 -.686E+02 -.399E+02 -.434E+02 0.734E+02 0.432E+02 0.122E+01 -.460E+01 -.320E+01 0.268E-04 -.246E-03 0.454E-03
0.363E+02 -.407E+02 0.606E+02 -.355E+02 0.425E+02 -.660E+02 -.689E+00 -.170E+01 0.534E+01 -.112E-03 -.169E-03 0.717E-03
0.620E+00 0.213E+03 0.179E+03 0.102E+02 -.225E+03 -.209E+03 -.109E+02 0.116E+02 0.302E+02 0.618E-02 -.208E-02 0.844E-03
-.157E+03 0.273E+01 -.228E+03 0.156E+03 0.275E+01 0.264E+03 0.103E+01 -.537E+01 -.352E+02 0.244E-02 -.425E-02 0.237E-02
0.774E+02 -.667E+02 -.252E+03 -.678E+02 0.640E+02 0.286E+03 -.924E+01 0.264E+01 -.340E+02 -.670E-03 -.214E-02 0.329E-02
-----------------------------------------------------------------------------------------------
0.130E+02 -.733E+01 0.329E+02 0.284E-13 -.568E-13 0.000E+00 -.130E+02 0.734E+01 -.330E+02 0.211E-01 -.202E-01 0.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26596 10.17197 10.25358 -0.009663 0.032111 -0.189012
6.42237 11.32950 8.78648 0.297373 0.398052 0.342989
6.97399 12.48413 9.23440 -0.474718 -0.558665 -0.768930
5.04086 7.86249 10.95537 -0.199776 -0.092056 0.088964
8.92650 10.03262 10.17577 0.072618 0.030978 0.117466
4.03989 11.56016 10.73680 -0.221765 -0.155644 -0.009812
6.06617 11.23323 7.76139 -0.030330 -0.026222 -0.099053
7.10018 13.40092 8.66248 0.005362 0.066293 -0.321060
7.29685 12.52198 10.26142 0.257039 0.267841 0.529064
5.58181 6.95421 11.26733 0.129371 0.057330 -0.167506
4.80798 8.43726 11.87200 0.059523 0.057723 -0.202833
4.09018 7.55577 10.48947 0.020394 -0.017701 0.015024
9.25433 8.99653 10.27776 0.308518 -0.262070 0.041404
8.76574 10.23409 9.09834 -0.019753 0.074194 0.209143
9.69795 10.72296 10.55881 0.003067 -0.143658 -0.096084
3.18225 10.88093 10.75662 -0.308806 -0.130394 0.062651
3.81122 12.43697 11.34908 0.003317 0.165743 0.145022
4.18400 11.88149 9.69516 0.044469 0.114918 -0.029293
5.80148 8.60972 9.99763 -0.081602 0.053430 -0.089874
7.75143 10.20926 10.96759 -0.211069 0.100287 0.155425
5.18067 10.89914 11.26349 0.356432 -0.032492 0.266306
-----------------------------------------------------------------------------------
total drift: 0.013644 -0.011550 -0.002229
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0292392834 eV
energy without entropy= -116.0408459054 energy(sigma->0) = -116.03310816
d Force = 0.2872914E-01[-0.584E-02, 0.633E-01] d Energy = 0.2843408E-01 0.295E-03
d Force = 0.5931943E+01[ 0.600E+01, 0.586E+01] d Ewald = 0.5931749E+01 0.194E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.028434 1 .order -0.028729 -0.063295 0.005836
(g-gl).g = 0.128E+00 g.g = 0.131E+00 gl.gl = 0.149E+00
g(Force) = 0.131E+00 g(Stress)= 0.000E+00 ortho = 0.112E-02
gamma = 0.85823
trial = 0.47925
opt step = 0.43782 (harmonic = 0.43879) maximal distance =0.01750124
next E = -116.029492 (d E = -0.02869)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1579044E-03 (-0.8182528E-02)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4876104 magnetization 0.0000000
free energy = -0.116029387638E+03 energy without entropy= -0.116040994898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1359681E-03 (-0.1953274E-03)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4870342 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
0.9163
free energy = -0.116029523607E+03 energy without entropy= -0.116041130748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8873153E-05 (-0.5594152E-05)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4870342 magnetization 0.0000000
free energy = -0.116029514733E+03 energy without entropy= -0.116041121782E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8881 2 -58.5435 3 -58.8372 4 -59.5234 5 -59.4526
6 -59.4925 7 -42.1300 8 -42.1832 9 -42.1289 10 -41.7717
11 -41.7590 12 -41.7618 13 -41.7584 14 -41.7586 15 -41.7305
16 -41.8187 17 -41.8475 18 -41.8514 19 -80.3123 20 -80.1827
21 -80.2618
E-fermi : -5.9287 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 -25.4842 1.00000
2 -24.8489 1.00000
3 -24.7524 1.00000
4 -18.9193 1.00000
5 -17.0469 1.00000
6 -16.6556 1.00000
7 -16.4370 1.00000
8 -14.1803 1.00000
9 -12.9862 1.00000
10 -11.8947 1.00000
11 -11.7124 1.00000
12 -11.4781 1.00000
13 -10.9034 1.00000
14 -10.7709 1.00000
15 -10.6567 1.00000
16 -10.4519 1.00000
17 -10.3388 1.00000
18 -10.2957 1.00000
19 -9.6569 1.00000
20 -8.3536 1.00000
21 -7.5912 1.00000
22 -7.4707 1.00000
23 -6.9041 1.00000
24 -6.8497 1.00000
25 -6.7364 1.00000
26 -6.6020 1.00001
27 -6.0971 0.99999
28 -1.7082 -0.00000
29 -0.4563 0.00000
30 -0.1836 0.00000
31 -0.1196 0.00000
32 0.0549 0.00000
33 0.0725 0.00000
34 0.1268 0.00000
35 0.2182 0.00000
36 0.2760 0.00000
37 0.2964 0.00000
38 0.3237 0.00000
39 0.4375 0.00000
40 0.4614 0.00000
41 0.4641 0.00000
42 0.4752 0.00000
43 0.4948 0.00000
44 0.5187 0.00000
45 0.5536 0.00000
46 0.5940 0.00000
47 0.6387 0.00000
48 0.6641 0.00000
49 0.6839 0.00000
50 0.7155 0.00000
51 0.7328 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 -25.4842 1.00000
2 -24.8489 1.00000
3 -24.7524 1.00000
4 -18.9193 1.00000
5 -17.0469 1.00000
6 -16.6556 1.00000
7 -16.4370 1.00000
8 -14.1803 1.00000
9 -12.9862 1.00000
10 -11.8947 1.00000
11 -11.7124 1.00000
12 -11.4781 1.00000
13 -10.9034 1.00000
14 -10.7709 1.00000
15 -10.6567 1.00000
16 -10.4519 1.00000
17 -10.3388 1.00000
18 -10.2957 1.00000
19 -9.6569 1.00000
20 -8.3536 1.00000
21 -7.5912 1.00000
22 -7.4707 1.00000
23 -6.9041 1.00000
24 -6.8497 1.00000
25 -6.7364 1.00000
26 -6.6020 1.00001
27 -6.0971 0.99999
28 -1.7082 -0.00000
29 -0.4563 0.00000
30 -0.1836 0.00000
31 -0.1196 0.00000
32 0.0549 0.00000
33 0.0725 0.00000
34 0.1268 0.00000
35 0.2182 0.00000
36 0.2760 0.00000
37 0.2964 0.00000
38 0.3237 0.00000
39 0.4375 0.00000
40 0.4614 0.00000
41 0.4641 0.00000
42 0.4752 0.00000
43 0.4948 0.00000
44 0.5187 0.00000
45 0.5536 0.00000
46 0.5940 0.00000
47 0.6387 0.00000
48 0.6641 0.00000
49 0.6838 0.00000
50 0.7155 0.00000
51 0.7328 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
19.650 27.423 -0.007 0.007 0.000 -0.012 0.014 0.000
27.423 38.275 -0.009 0.010 0.000 -0.017 0.020 0.001
-0.007 -0.009 4.355 0.002 -0.000 8.125 0.004 -0.000
0.007 0.010 0.002 4.356 0.000 0.004 8.126 0.000
0.000 0.000 -0.000 0.000 4.356 -0.000 0.000 8.127
-0.012 -0.017 8.125 0.004 -0.000 15.169 0.008 -0.001
0.014 0.020 0.004 8.126 0.000 0.008 15.170 0.000
0.000 0.001 -0.000 0.000 8.127 -0.001 0.000 15.171
pseudopotential strength for first ion, spin component: 2
19.650 27.423 -0.007 0.007 0.000 -0.012 0.014 0.000
27.423 38.275 -0.009 0.010 0.000 -0.017 0.020 0.001
-0.007 -0.009 4.355 0.002 -0.000 8.125 0.004 -0.000
0.007 0.010 0.002 4.356 0.000 0.004 8.126 0.000
0.000 0.000 -0.000 0.000 4.356 -0.000 0.000 8.127
-0.012 -0.017 8.125 0.004 -0.000 15.169 0.008 -0.001
0.014 0.020 0.004 8.126 0.000 0.008 15.170 0.000
0.000 0.001 -0.000 0.000 8.127 -0.001 0.000 15.171
total augmentation occupancy for first ion, spin component: 1
11.454 -5.904 -0.509 1.321 -0.005 0.217 -0.549 0.003
-5.904 3.239 0.398 -0.950 0.006 -0.154 0.364 -0.002
-0.509 0.398 5.633 0.360 0.064 -1.803 -0.209 -0.023
1.321 -0.950 0.360 4.565 -0.010 -0.208 -1.373 -0.005
-0.005 0.006 0.064 -0.010 5.806 -0.023 -0.006 -1.880
0.217 -0.154 -1.803 -0.208 -0.023 0.602 0.095 0.008
-0.549 0.364 -0.209 -1.373 -0.006 0.095 0.433 0.003
0.003 -0.002 -0.023 -0.005 -1.880 0.008 0.003 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 1324.25512 2268.28621 1154.11713 57.83582 -336.87474 -303.91200
Hartree 1873.99519 2862.68315 1927.16000 29.87027 -279.15449 -250.89545
E(xc) -215.95161 -215.73046 -215.79922 0.20141 -0.14880 0.00268
Local -3757.11976 -5703.69938 -3649.90854 -86.59309 614.36456 550.70531
n-local -87.77036 -94.02710 -96.36229 -1.07997 -2.19743 -2.80739
augment 13.66043 15.60021 15.43067 0.31804 0.46313 0.78009
Kinetic 846.73302 863.12153 862.18856 -1.25524 3.42210 6.22578
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2538221 -2.8216882 -2.2295433 -0.7027541 -0.1256698 0.0990345
in kB -0.1674038 -0.3767371 -0.2976770 -0.0938281 -0.0167788 0.0132226
external PRESSURE = -0.2806059 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.660E+00 0.827E+01 0.553E+02 0.570E+00 -.620E+01 -.570E+02 0.697E-01 -.204E+01 0.157E+01 -.200E-02 -.155E-02 0.207E-02
0.252E+02 -.513E+01 0.191E+03 -.258E+02 0.206E+01 -.190E+03 0.796E+00 0.340E+01 -.428E+00 -.656E-02 -.125E-01 -.111E-01
-.727E+02 -.210E+03 0.577E+02 0.728E+02 0.210E+03 -.582E+02 -.535E+00 -.843E+00 -.174E+00 0.517E-02 0.147E-01 -.225E-02
0.112E+03 0.188E+03 -.957E+02 -.116E+03 -.191E+03 0.100E+03 0.352E+01 0.359E+01 -.438E+01 0.453E-02 0.625E-02 -.139E-01
-.241E+03 0.368E+02 0.561E+02 0.247E+03 -.375E+02 -.595E+02 -.574E+01 0.805E+00 0.356E+01 -.627E-02 -.425E-02 0.951E-02
0.218E+03 -.123E+03 0.511E+01 -.223E+03 0.126E+03 -.746E+01 0.525E+01 -.349E+01 0.233E+01 0.765E-02 -.505E-02 0.935E-02
0.213E+02 -.732E+00 0.857E+02 -.232E+02 0.194E+00 -.912E+02 0.185E+01 0.512E+00 0.535E+01 0.218E-03 -.136E-02 0.224E-03
-.152E+02 -.736E+02 0.398E+02 0.158E+02 0.786E+02 -.432E+02 -.672E+00 -.488E+01 0.298E+01 0.818E-04 0.601E-03 -.196E-02
-.332E+02 -.520E+02 -.471E+02 0.352E+02 0.524E+02 0.533E+02 -.181E+01 -.179E+00 -.573E+01 0.214E-03 0.187E-02 -.868E-03
-.177E+02 0.793E+02 -.294E+02 0.206E+02 -.839E+02 0.309E+02 -.271E+01 0.463E+01 -.163E+01 0.287E-02 -.194E-02 -.156E-02
0.333E+02 0.671E+01 -.729E+02 -.344E+02 -.380E+01 0.774E+02 0.122E+01 -.285E+01 -.465E+01 0.188E-03 0.358E-02 0.116E-02
0.723E+02 0.457E+02 0.183E+02 -.771E+02 -.472E+02 -.207E+02 0.483E+01 0.156E+01 0.237E+01 -.179E-02 -.280E-03 -.317E-02
-.562E+02 0.682E+02 -.765E+00 0.582E+02 -.739E+02 0.135E+01 -.170E+01 0.547E+01 -.548E+00 -.133E-02 -.757E-03 0.179E-02
-.375E+02 -.178E+01 0.727E+02 0.367E+02 0.286E+01 -.779E+02 0.708E+00 -.101E+01 0.539E+01 -.231E-02 -.596E-03 0.349E-04
-.796E+02 -.359E+02 -.192E+02 0.835E+02 0.392E+02 0.211E+02 -.389E+01 -.349E+01 -.195E+01 -.695E-03 -.119E-03 0.274E-02
0.856E+02 0.219E+02 -.249E+01 -.903E+02 -.256E+02 0.265E+01 0.446E+01 0.351E+01 -.100E+00 0.253E-02 -.573E-03 0.180E-02
0.421E+02 -.686E+02 -.399E+02 -.433E+02 0.733E+02 0.432E+02 0.121E+01 -.459E+01 -.319E+01 0.148E-02 -.193E-02 0.108E-02
0.363E+02 -.407E+02 0.606E+02 -.356E+02 0.425E+02 -.659E+02 -.685E+00 -.170E+01 0.533E+01 0.183E-02 -.124E-02 0.151E-02
0.451E+00 0.213E+03 0.178E+03 0.105E+02 -.225E+03 -.209E+03 -.110E+02 0.117E+02 0.302E+02 -.225E-01 0.245E-01 -.527E-01
-.157E+03 0.273E+01 -.228E+03 0.155E+03 0.274E+01 0.264E+03 0.107E+01 -.537E+01 -.353E+02 -.179E-01 0.878E-03 0.367E-01
0.775E+02 -.666E+02 -.251E+03 -.679E+02 0.639E+02 0.286E+03 -.925E+01 0.267E+01 -.340E+02 0.112E-01 0.659E-02 0.250E-01
-----------------------------------------------------------------------------------------------
0.130E+02 -.743E+01 0.330E+02 -.142E-13 0.497E-13 0.171E-12 -.130E+02 0.739E+01 -.330E+02 -.234E-01 0.268E-01 0.543E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26634 10.17184 10.25255 -0.023112 0.018858 -0.163114
6.42260 11.32995 8.78721 0.251329 0.321069 0.268570
6.97362 12.48248 9.23483 -0.419008 -0.460105 -0.688815
5.04059 7.86173 10.95671 -0.189500 -0.066797 0.065146
8.92658 10.03293 10.17481 0.098547 0.025587 0.116810
4.03964 11.56017 10.73592 -0.237546 -0.138125 -0.007702
6.06608 11.23431 7.76145 -0.023962 -0.026512 -0.079446
7.10030 13.40061 8.66499 0.002673 0.062050 -0.327860
7.29684 12.52094 10.26300 0.244585 0.261175 0.490427
5.58086 6.95402 11.26842 0.139322 0.036732 -0.160729
4.80748 8.43648 11.87227 0.055828 0.068716 -0.182409
4.09054 7.55643 10.48994 0.007088 -0.026007 0.009380
9.25530 8.99676 10.27734 0.302288 -0.252343 0.035865
8.76672 10.23484 9.09733 -0.022421 0.070003 0.208437
9.69869 10.72308 10.55761 -0.003770 -0.145168 -0.095873
3.18080 10.88157 10.75590 -0.292947 -0.124227 0.061023
3.81075 12.43760 11.34858 0.010529 0.148071 0.134282
4.18332 11.88244 9.69404 0.044176 0.107822 -0.018235
5.80250 8.60897 9.99958 -0.082674 0.049205 -0.096514
7.75189 10.20937 10.96623 -0.213968 0.100810 0.163992
5.18036 10.89885 11.26226 0.352544 -0.030815 0.266765
-----------------------------------------------------------------------------------
total drift: 0.013418 -0.012722 0.004502
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0295147334 eV
energy without entropy= -116.0411217817 energy(sigma->0) = -116.03338375
d Force = 0.2575532E-03[ 0.106E-04, 0.505E-03] d Energy = 0.2754500E-03-0.179E-04
d Force =-0.5183389E+00[-0.518E+00,-0.519E+00] d Ewald =-0.5183389E+00-0.564E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1722637E-01 (-0.1103383E+01)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4750316 magnetization -0.0000001
free energy = -0.116046749980E+03 energy without entropy= -0.116058351010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1996609E-01 (-0.2851095E-01)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4825319 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
0.8658
free energy = -0.116066716067E+03 energy without entropy= -0.116078318291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1498532E-02 (-0.6758335E-03)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4808322 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6082
0.9668 2.2496
free energy = -0.116065217535E+03 energy without entropy= -0.116076819699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8044170E-03 (-0.1012910E-02)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4757865 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
2.3060 0.7996 0.7996
free energy = -0.116066021952E+03 energy without entropy= -0.116077624327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3367773E-04 (-0.2037500E-03)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4766839 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
2.4084 0.8137 0.9242 0.9242
free energy = -0.116065988274E+03 energy without entropy= -0.116077590725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7588519E-04 (-0.6337877E-04)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4784782 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
2.2802 0.9888 0.9888 0.9475 0.9475
free energy = -0.116065912389E+03 energy without entropy= -0.116077514888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7131220E-05 (-0.6456225E-05)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4784782 magnetization -0.0000000
free energy = -0.116065919520E+03 energy without entropy= -0.116077522041E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8650 2 -58.5254 3 -58.8378 4 -59.5460 5 -59.4551
6 -59.5014 7 -42.0902 8 -42.1395 9 -41.9740 10 -41.7002
11 -41.7391 12 -41.7565 13 -41.7583 14 -41.7791 15 -41.8233
16 -41.8968 17 -41.8939 18 -41.8923 19 -80.3274 20 -80.1534
21 -80.2465
E-fermi : -5.9474 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 -25.4414 1.00000
2 -24.7664 1.00000
3 -24.7213 1.00000
4 -18.8948 1.00000
5 -17.0444 1.00000
6 -16.6455 1.00000
7 -16.4592 1.00000
8 -14.1109 1.00000
9 -12.9423 1.00000
10 -11.8613 1.00000
11 -11.6652 1.00000
12 -11.4474 1.00000
13 -10.8961 1.00000
14 -10.7669 1.00000
15 -10.6554 1.00000
16 -10.4293 1.00000
17 -10.2992 1.00000
18 -10.2903 1.00000
19 -9.6128 1.00000
20 -8.3421 1.00000
21 -7.6038 1.00000
22 -7.4954 1.00000
23 -6.9176 1.00000
24 -6.8538 1.00000
25 -6.7297 1.00000
26 -6.6387 1.00001
27 -6.1158 0.99999
28 -1.6712 -0.00000
29 -0.4636 0.00000
30 -0.1965 0.00000
31 -0.1315 0.00000
32 0.0572 0.00000
33 0.0677 0.00000
34 0.1205 0.00000
35 0.2065 0.00000
36 0.2705 0.00000
37 0.2946 0.00000
38 0.3142 0.00000
39 0.4318 0.00000
40 0.4578 0.00000
41 0.4613 0.00000
42 0.4627 0.00000
43 0.4833 0.00000
44 0.5137 0.00000
45 0.5560 0.00000
46 0.5925 0.00000
47 0.6305 0.00000
48 0.6459 0.00000
49 0.6834 0.00000
50 0.7190 0.00000
51 0.7287 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 -25.4414 1.00000
2 -24.7664 1.00000
3 -24.7213 1.00000
4 -18.8948 1.00000
5 -17.0444 1.00000
6 -16.6455 1.00000
7 -16.4592 1.00000
8 -14.1109 1.00000
9 -12.9423 1.00000
10 -11.8613 1.00000
11 -11.6652 1.00000
12 -11.4474 1.00000
13 -10.8961 1.00000
14 -10.7669 1.00000
15 -10.6554 1.00000
16 -10.4293 1.00000
17 -10.2992 1.00000
18 -10.2903 1.00000
19 -9.6128 1.00000
20 -8.3421 1.00000
21 -7.6038 1.00000
22 -7.4954 1.00000
23 -6.9176 1.00000
24 -6.8538 1.00000
25 -6.7297 1.00000
26 -6.6387 1.00001
27 -6.1158 0.99999
28 -1.6712 -0.00000
29 -0.4636 0.00000
30 -0.1965 0.00000
31 -0.1315 0.00000
32 0.0572 0.00000
33 0.0677 0.00000
34 0.1205 0.00000
35 0.2065 0.00000
36 0.2705 0.00000
37 0.2946 0.00000
38 0.3142 0.00000
39 0.4317 0.00000
40 0.4578 0.00000
41 0.4613 0.00000
42 0.4627 0.00000
43 0.4833 0.00000
44 0.5137 0.00000
45 0.5560 0.00000
46 0.5924 0.00000
47 0.6305 0.00000
48 0.6458 0.00000
49 0.6834 0.00000
50 0.7190 0.00000
51 0.7287 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
19.648 27.420 -0.007 0.007 -0.000 -0.013 0.014 -0.000
27.420 38.271 -0.010 0.010 -0.000 -0.018 0.019 -0.001
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.004 -0.000
0.007 0.010 0.002 4.355 0.000 0.004 8.125 0.000
-0.000 -0.000 -0.000 0.000 4.356 -0.000 0.000 8.126
-0.013 -0.018 8.125 0.004 -0.000 15.168 0.008 -0.001
0.014 0.019 0.004 8.125 0.000 0.008 15.169 0.000
-0.000 -0.001 -0.000 0.000 8.126 -0.001 0.000 15.170
pseudopotential strength for first ion, spin component: 2
19.648 27.420 -0.007 0.007 -0.000 -0.013 0.014 -0.000
27.420 38.271 -0.010 0.010 -0.000 -0.018 0.019 -0.001
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.004 -0.000
0.007 0.010 0.002 4.355 0.000 0.004 8.125 0.000
-0.000 -0.000 -0.000 0.000 4.356 -0.000 0.000 8.126
-0.013 -0.018 8.125 0.004 -0.000 15.168 0.008 -0.001
0.014 0.019 0.004 8.125 0.000 0.008 15.169 0.000
-0.000 -0.001 -0.000 0.000 8.126 -0.001 0.000 15.170
total augmentation occupancy for first ion, spin component: 1
11.460 -5.909 -0.509 1.355 -0.023 0.216 -0.562 0.010
-5.909 3.243 0.397 -0.965 0.018 -0.153 0.370 -0.007
-0.509 0.397 5.611 0.439 0.071 -1.793 -0.238 -0.025
1.355 -0.965 0.439 4.611 -0.000 -0.236 -1.392 -0.010
-0.023 0.018 0.071 -0.000 5.790 -0.025 -0.010 -1.874
0.216 -0.153 -1.793 -0.236 -0.025 0.599 0.105 0.009
-0.562 0.370 -0.238 -1.392 -0.010 0.105 0.440 0.005
0.010 -0.007 -0.025 -0.010 -1.874 0.009 0.005 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 1310.44629 2261.64672 1166.46947 63.16089 -325.77176 -297.70086
Hartree 1864.01115 2855.74524 1936.82792 31.85173 -272.92859 -246.47083
E(xc) -215.81678 -215.57337 -215.63720 0.21396 -0.14315 0.01181
Local -3733.84707 -5689.82888 -3672.19352 -93.10233 597.67407 540.27686
n-local -87.40387 -93.70403 -95.85438 -1.12845 -2.02253 -2.77547
augment 13.64034 15.56369 15.37078 0.30447 0.43300 0.76373
Kinetic 846.35372 862.14161 860.85102 -1.56356 2.91830 5.92692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6720798 -3.0648746 -3.2217568 -0.2633007 0.1593325 0.0321611
in kB -0.2232474 -0.4092061 -0.4301521 -0.0351545 0.0212732 0.0042940
external PRESSURE = -0.3542019 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.123E+01 0.777E+01 0.555E+02 0.122E+01 -.564E+01 -.570E+02 0.123E+00 -.200E+01 0.122E+01 -.247E-02 -.719E-02 0.241E-02
0.245E+02 -.403E+01 0.189E+03 -.251E+02 0.761E+00 -.188E+03 0.651E+00 0.334E+01 -.543E+00 0.973E-03 0.160E-02 -.480E-02
-.722E+02 -.210E+03 0.579E+02 0.725E+02 0.211E+03 -.581E+02 -.348E+00 -.744E+00 0.458E-01 -.193E-02 -.161E-02 -.120E-01
0.111E+03 0.188E+03 -.956E+02 -.115E+03 -.192E+03 0.100E+03 0.353E+01 0.348E+01 -.437E+01 -.184E-02 -.115E-03 -.542E-02
-.239E+03 0.371E+02 0.539E+02 0.245E+03 -.379E+02 -.572E+02 -.586E+01 0.667E+00 0.347E+01 0.838E-02 -.438E-02 0.170E-02
0.217E+03 -.121E+03 0.445E+01 -.222E+03 0.125E+03 -.669E+01 0.539E+01 -.344E+01 0.234E+01 -.878E-02 -.282E-02 0.526E-02
0.213E+02 -.663E-01 0.855E+02 -.231E+02 -.535E+00 -.908E+02 0.185E+01 0.575E+00 0.530E+01 0.265E-03 0.589E-03 -.101E-03
-.152E+02 -.728E+02 0.403E+02 0.158E+02 0.775E+02 -.435E+02 -.682E+00 -.478E+01 0.299E+01 -.457E-04 -.209E-05 -.103E-02
-.332E+02 -.520E+02 -.461E+02 0.350E+02 0.525E+02 0.515E+02 -.176E+01 -.205E+00 -.548E+01 0.704E-03 -.509E-03 0.422E-03
-.181E+02 0.788E+02 -.290E+02 0.208E+02 -.831E+02 0.303E+02 -.270E+01 0.451E+01 -.157E+01 0.218E-03 -.840E-03 -.544E-03
0.328E+02 0.713E+01 -.727E+02 -.339E+02 -.433E+01 0.770E+02 0.116E+01 -.282E+01 -.461E+01 -.119E-02 0.695E-04 -.424E-03
0.719E+02 0.461E+02 0.178E+02 -.767E+02 -.477E+02 -.201E+02 0.480E+01 0.162E+01 0.231E+01 -.668E-03 0.196E-03 -.511E-03
-.557E+02 0.681E+02 -.484E+00 0.576E+02 -.737E+02 0.106E+01 -.165E+01 0.545E+01 -.495E+00 0.109E-02 -.641E-03 -.175E-03
-.371E+02 -.154E+01 0.725E+02 0.363E+02 0.263E+01 -.778E+02 0.778E+00 -.994E+00 0.540E+01 0.186E-02 -.108E-02 0.667E-04
-.796E+02 -.361E+02 -.194E+02 0.838E+02 0.397E+02 0.213E+02 -.396E+01 -.359E+01 -.199E+01 0.125E-02 -.131E-02 -.472E-03
0.855E+02 0.224E+02 -.256E+01 -.903E+02 -.262E+02 0.274E+01 0.448E+01 0.361E+01 -.992E-01 -.802E-03 0.125E-03 0.638E-03
0.419E+02 -.687E+02 -.399E+02 -.431E+02 0.735E+02 0.433E+02 0.117E+01 -.463E+01 -.322E+01 -.164E-02 -.110E-02 -.957E-04
0.360E+02 -.406E+02 0.605E+02 -.352E+02 0.424E+02 -.659E+02 -.751E+00 -.169E+01 0.536E+01 -.219E-02 -.167E-03 0.977E-03
0.298E+01 0.212E+03 0.183E+03 0.733E+01 -.223E+03 -.214E+03 -.104E+02 0.115E+02 0.309E+02 -.113E-01 -.254E-02 -.109E-01
-.158E+03 0.288E+01 -.228E+03 0.157E+03 0.272E+01 0.264E+03 0.824E+00 -.557E+01 -.352E+02 -.165E-02 -.854E-02 0.894E-02
0.772E+02 -.690E+02 -.253E+03 -.679E+02 0.672E+02 0.288E+03 -.924E+01 0.189E+01 -.343E+02 -.526E-02 -.314E-02 0.134E-01
-----------------------------------------------------------------------------------------------
0.126E+02 -.616E+01 0.326E+02 0.426E-13 0.284E-13 0.568E-13 -.126E+02 0.619E+01 -.325E+02 -.251E-01 -.334E-01 -.259E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26224 10.17344 10.25915 0.104997 0.124938 -0.282074
6.42556 11.33223 8.78568 0.071355 0.075846 0.181215
6.96862 12.48903 9.21652 -0.096705 -0.161417 -0.160763
5.03928 7.86772 10.94510 -0.081048 -0.262706 0.174917
8.92784 10.03047 10.18648 -0.319966 -0.172375 0.151833
4.03714 11.55723 10.74430 0.144260 -0.209623 0.102041
6.06647 11.22338 7.75922 0.002779 -0.025169 -0.007530
7.09918 13.40482 8.63397 -0.024573 -0.081496 -0.222106
7.30197 12.53642 10.25786 0.072383 0.263662 -0.014534
5.59293 6.95664 11.25457 0.003733 0.251067 -0.213627
4.81350 8.44549 11.86589 0.060357 -0.015306 -0.299141
4.08715 7.54952 10.48550 0.070261 0.029214 0.042718
9.25212 8.98935 10.28209 0.269542 -0.149929 0.079487
8.75673 10.22910 9.11143 0.006839 0.102039 0.178607
9.69143 10.71893 10.56722 0.150227 -0.026156 -0.018451
3.18881 10.87280 10.76414 -0.392783 -0.185751 0.077497
3.81551 12.43454 11.35615 -0.048424 0.174876 0.148968
4.19076 11.87549 9.70448 0.023160 0.122216 -0.058763
5.79089 8.61727 9.97870 -0.140617 0.036997 -0.020743
7.74300 10.21044 10.98283 0.061379 0.022255 0.007586
5.19068 10.90104 11.27969 0.062845 0.086818 0.152864
-----------------------------------------------------------------------------------
total drift: -0.001555 -0.004290 0.003033
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0659195199 eV
energy without entropy= -116.0775220413 energy(sigma->0) = -116.06978703
d Force = 0.3682375E-01[ 0.214E-01, 0.523E-01] d Energy = 0.3640479E-01 0.419E-03
d Force = 0.8095605E+01[ 0.823E+01, 0.797E+01] d Ewald = 0.8095950E+01-0.345E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.036405 1 .order -0.036824 -0.052292 -0.021355
(g-gl).g = 0.123E+00 g.g = 0.123E+00 gl.gl = 0.131E+00
g(Force) = 0.123E+00 g(Stress)= 0.000E+00 ortho =-0.256E-03
gamma = 0.93834
trial = 0.42758
opt step = 0.77360 (harmonic = 0.72273) maximal distance =0.03152327
next E = -116.074339 (d E = -0.04482)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5565116E-02 (-0.7203054E+00)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4685503 magnetization 0.0000000
free energy = -0.116060347273E+03 energy without entropy= -0.116071946920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1288641E-01 (-0.1845389E-01)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4744382 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
0.8768
free energy = -0.116073233683E+03 energy without entropy= -0.116084834339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9532330E-03 (-0.4289706E-03)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4731767 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6163
0.9702 2.2625
free energy = -0.116072280450E+03 energy without entropy= -0.116083880912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5328559E-03 (-0.6364290E-03)
number of electron 54.0000020 magnetization -0.0000000
augmentation part 2.4692395 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
2.3164 0.7929 0.7929
free energy = -0.116072813306E+03 energy without entropy= -0.116084413680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.7608319E-05 (-0.1271762E-03)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4698952 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
2.4144 0.8234 0.9142 0.9142
free energy = -0.116072805697E+03 energy without entropy= -0.116084406189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3885841E-04 (-0.3944617E-04)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4713113 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
2.2904 0.9807 0.9807 0.9465 0.9465
free energy = -0.116072766839E+03 energy without entropy= -0.116084367425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1711575E-04 (-0.4427875E-05)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4713422 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
2.4488 1.7277 1.0942 0.8141 0.9472 0.9472
free energy = -0.116072783955E+03 energy without entropy= -0.116084384568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3236739E-04 (-0.1345622E-05)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4714912 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
2.4583 1.9986 0.9623 0.9623 1.0600 1.0600 0.8177
free energy = -0.116072816322E+03 energy without entropy= -0.116084416965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2431568E-04 (-0.3495506E-06)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4714452 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
2.5226 2.1088 0.9451 0.9451 1.2430 1.2430 0.8016 0.8676
free energy = -0.116072840638E+03 energy without entropy= -0.116084441267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2345795E-04 (-0.2552362E-06)
number of electron 54.0000021 magnetization 0.0000000
augmentation part 2.4713832 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
2.5869 2.0886 0.9619 0.9619 1.2591 1.2591 0.9569 0.9569 0.8046
free energy = -0.116072864096E+03 energy without entropy= -0.116084464728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2077974E-04 (-0.1099221E-06)
number of electron 54.0000021 magnetization 0.0000000
augmentation part 2.4713969 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
2.8051 2.4274 1.8796 0.9442 0.9442 1.2042 1.2042 1.0317 0.7681 0.7681
free energy = -0.116072884876E+03 energy without entropy= -0.116084485522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2907878E-04 (-0.2432928E-06)
number of electron 54.0000021 magnetization 0.0000000
augmentation part 2.4714268 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
3.9350 2.5374 1.9292 0.9478 0.9478 1.1406 1.1406 0.9943 0.9943 0.8409
0.6139
free energy = -0.116072913954E+03 energy without entropy= -0.116084514613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8925051E-05 (-0.8101178E-07)
number of electron 54.0000021 magnetization 0.0000000
augmentation part 2.4714268 magnetization 0.0000002
free energy = -0.116072922879E+03 energy without entropy= -0.116084523536E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8468 2 -58.5096 3 -58.8358 4 -59.5675 5 -59.4601
6 -59.5107 7 -42.0511 8 -42.0990 9 -41.8481 10 -41.6473
11 -41.7272 12 -41.7557 13 -41.7607 14 -41.7968 15 -41.9033
16 -41.9634 17 -41.9331 18 -41.9258 19 -80.3405 20 -80.1301
21 -80.2355
E-fermi : -5.9618 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 -25.4096 1.00000
2 -24.7286 1.00000
3 -24.6653 1.00000
4 -18.8723 1.00000
5 -17.0464 1.00000
6 -16.6367 1.00000
7 -16.4780 1.00000
8 -14.0508 1.00000
9 -12.9055 1.00000
10 -11.8335 1.00000
11 -11.6289 1.00000
12 -11.4214 1.00000
13 -10.8931 1.00000
14 -10.7680 1.00000
15 -10.6525 1.00000
16 -10.4123 1.00000
17 -10.2992 1.00000
18 -10.2522 1.00000
19 -9.5731 1.00000
20 -8.3334 1.00000
21 -7.6111 1.00000
22 -7.5134 1.00000
23 -6.9281 1.00000
24 -6.8534 1.00000
25 -6.7224 1.00000
26 -6.6665 1.00000
27 -6.1302 1.00000
28 -1.6387 -0.00000
29 -0.4677 0.00000
30 -0.1979 0.00000
31 -0.1355 0.00000
32 0.0552 0.00000
33 0.0644 0.00000
34 0.1275 0.00000
35 0.1910 0.00000
36 0.2780 0.00000
37 0.3003 0.00000
38 0.3149 0.00000
39 0.4321 0.00000
40 0.4579 0.00000
41 0.4630 0.00000
42 0.4697 0.00000
43 0.4877 0.00000
44 0.5169 0.00000
45 0.5571 0.00000
46 0.5861 0.00000
47 0.6476 0.00000
48 0.6609 0.00000
49 0.6864 0.00000
50 0.7175 0.00000
51 0.7348 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 -25.4096 1.00000
2 -24.7286 1.00000
3 -24.6653 1.00000
4 -18.8723 1.00000
5 -17.0464 1.00000
6 -16.6367 1.00000
7 -16.4780 1.00000
8 -14.0508 1.00000
9 -12.9055 1.00000
10 -11.8335 1.00000
11 -11.6289 1.00000
12 -11.4214 1.00000
13 -10.8931 1.00000
14 -10.7680 1.00000
15 -10.6525 1.00000
16 -10.4123 1.00000
17 -10.2992 1.00000
18 -10.2522 1.00000
19 -9.5731 1.00000
20 -8.3334 1.00000
21 -7.6111 1.00000
22 -7.5134 1.00000
23 -6.9281 1.00000
24 -6.8534 1.00000
25 -6.7224 1.00000
26 -6.6665 1.00000
27 -6.1302 1.00000
28 -1.6387 -0.00000
29 -0.4677 0.00000
30 -0.1980 0.00000
31 -0.1355 0.00000
32 0.0552 0.00000
33 0.0644 0.00000
34 0.1275 0.00000
35 0.1910 0.00000
36 0.2780 0.00000
37 0.3003 0.00000
38 0.3149 0.00000
39 0.4321 0.00000
40 0.4579 0.00000
41 0.4630 0.00000
42 0.4697 0.00000
43 0.4877 0.00000
44 0.5169 0.00000
45 0.5571 0.00000
46 0.5861 0.00000
47 0.6476 0.00000
48 0.6609 0.00000
49 0.6863 0.00000
50 0.7174 0.00000
51 0.7347 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
19.646 27.417 -0.007 0.007 -0.001 -0.014 0.013 -0.001
27.417 38.267 -0.010 0.010 -0.001 -0.019 0.018 -0.002
-0.007 -0.010 4.355 0.002 -0.000 8.124 0.004 -0.000
0.007 0.010 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 8.126
-0.014 -0.019 8.124 0.004 -0.000 15.167 0.008 -0.001
0.013 0.018 0.004 8.125 0.000 0.008 15.168 0.000
-0.001 -0.002 -0.000 0.000 8.126 -0.001 0.000 15.170
pseudopotential strength for first ion, spin component: 2
19.646 27.417 -0.007 0.007 -0.001 -0.014 0.013 -0.001
27.417 38.267 -0.010 0.010 -0.001 -0.019 0.018 -0.002
-0.007 -0.010 4.355 0.002 -0.000 8.124 0.004 -0.000
0.007 0.010 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 8.126
-0.014 -0.019 8.124 0.004 -0.000 15.167 0.008 -0.001
0.013 0.018 0.004 8.125 0.000 0.008 15.168 0.000
-0.001 -0.002 -0.000 0.000 8.126 -0.001 0.000 15.170
total augmentation occupancy for first ion, spin component: 1
11.456 -5.908 -0.507 1.378 -0.036 0.214 -0.571 0.015
-5.908 3.244 0.395 -0.975 0.026 -0.152 0.374 -0.010
-0.507 0.395 5.587 0.499 0.076 -1.783 -0.259 -0.027
1.378 -0.975 0.499 4.647 0.009 -0.258 -1.407 -0.014
-0.036 0.026 0.076 0.009 5.772 -0.027 -0.014 -1.867
0.214 -0.152 -1.783 -0.258 -0.027 0.595 0.113 0.009
-0.571 0.374 -0.259 -1.407 -0.014 0.113 0.446 0.007
0.015 -0.010 -0.027 -0.014 -1.867 0.009 0.007 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 1299.22333 2256.05701 1176.54173 67.31828 -316.90384 -292.63546
Hartree 1855.91682 2849.92613 1944.62123 33.38580 -267.93162 -242.85611
E(xc) -215.70136 -215.44047 -215.50193 0.22357 -0.13907 0.01858
Local -3714.94826 -5678.16497 -3690.23341 -98.16453 584.31432 531.76763
n-local -87.09960 -93.45309 -95.43889 -1.16946 -1.88352 -2.75109
augment 13.62283 15.53291 15.31666 0.29346 0.40846 0.74884
Kinetic 846.05779 861.34996 859.78639 -1.81803 2.50475 5.68280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9843050 -3.2483705 -3.9640784 0.0690807 0.3694730 -0.0248230
in kB -0.2649340 -0.4337055 -0.5292630 0.0092233 0.0493301 -0.0033142
external PRESSURE = -0.4093008 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+01 0.745E+01 0.557E+02 0.170E+01 -.525E+01 -.570E+02 0.159E+00 -.199E+01 0.939E+00 0.827E-05 0.498E-04 -.338E-03
0.239E+02 -.315E+01 0.188E+03 -.245E+02 -.266E+00 -.187E+03 0.534E+00 0.329E+01 -.631E+00 -.459E-05 0.260E-04 -.148E-03
-.718E+02 -.211E+03 0.581E+02 0.722E+02 0.211E+03 -.581E+02 -.202E+00 -.667E+00 0.218E+00 -.110E-03 -.347E-03 -.159E-03
0.111E+03 0.189E+03 -.955E+02 -.115E+03 -.192E+03 0.100E+03 0.354E+01 0.339E+01 -.436E+01 -.483E-03 -.377E-03 0.165E-03
-.238E+03 0.374E+02 0.522E+02 0.243E+03 -.383E+02 -.554E+02 -.596E+01 0.550E+00 0.339E+01 0.659E-03 -.277E-03 -.380E-03
0.216E+03 -.120E+03 0.391E+01 -.221E+03 0.123E+03 -.607E+01 0.549E+01 -.340E+01 0.234E+01 -.837E-03 0.210E-03 -.212E-03
0.212E+02 0.465E+00 0.853E+02 -.230E+02 -.111E+01 -.905E+02 0.184E+01 0.625E+00 0.526E+01 0.357E-04 0.551E-05 0.140E-03
-.151E+02 -.721E+02 0.407E+02 0.158E+02 0.766E+02 -.438E+02 -.690E+00 -.470E+01 0.299E+01 -.175E-04 -.922E-04 0.797E-05
-.331E+02 -.520E+02 -.452E+02 0.348E+02 0.525E+02 0.501E+02 -.172E+01 -.224E+00 -.528E+01 -.251E-04 -.729E-04 -.916E-04
-.184E+02 0.784E+02 -.286E+02 0.210E+02 -.824E+02 0.298E+02 -.268E+01 0.441E+01 -.151E+01 -.766E-04 0.108E-05 -.514E-04
0.325E+02 0.747E+01 -.726E+02 -.335E+02 -.475E+01 0.768E+02 0.111E+01 -.280E+01 -.458E+01 -.704E-04 -.108E-03 -.121E-03
0.717E+02 0.465E+02 0.174E+02 -.763E+02 -.481E+02 -.196E+02 0.477E+01 0.167E+01 0.227E+01 0.107E-04 -.338E-05 0.524E-04
-.553E+02 0.680E+02 -.260E+00 0.572E+02 -.735E+02 0.827E+00 -.162E+01 0.543E+01 -.453E+00 0.108E-03 0.164E-04 -.717E-04
-.368E+02 -.134E+01 0.724E+02 0.360E+02 0.245E+01 -.776E+02 0.836E+00 -.980E+00 0.542E+01 0.126E-03 -.668E-04 0.611E-04
-.797E+02 -.363E+02 -.195E+02 0.840E+02 0.401E+02 0.216E+02 -.401E+01 -.367E+01 -.203E+01 0.575E-04 -.145E-03 -.131E-03
0.854E+02 0.228E+02 -.263E+01 -.903E+02 -.268E+02 0.282E+01 0.450E+01 0.369E+01 -.981E-01 -.116E-03 0.671E-04 -.146E-04
0.418E+02 -.688E+02 -.399E+02 -.430E+02 0.737E+02 0.433E+02 0.113E+01 -.466E+01 -.324E+01 -.162E-03 -.716E-04 -.953E-04
0.357E+02 -.405E+02 0.604E+02 -.349E+02 0.423E+02 -.659E+02 -.805E+00 -.169E+01 0.538E+01 -.128E-03 -.205E-04 0.723E-04
0.501E+01 0.211E+03 0.186E+03 0.481E+01 -.222E+03 -.217E+03 -.999E+01 0.114E+02 0.314E+02 -.726E-03 -.461E-03 0.339E-03
-.159E+03 0.301E+01 -.228E+03 0.159E+03 0.269E+01 0.263E+03 0.636E+00 -.575E+01 -.351E+02 0.548E-03 -.308E-03 -.654E-03
0.770E+02 -.709E+02 -.255E+03 -.679E+02 0.698E+02 0.290E+03 -.925E+01 0.126E+01 -.345E+02 -.593E-03 0.139E-03 -.268E-03
-----------------------------------------------------------------------------------------------
0.124E+02 -.517E+01 0.322E+02 -.142E-13 0.426E-13 0.000E+00 -.124E+02 0.517E+01 -.322E+02 -.180E-02 -.184E-02 -.190E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25893 10.17474 10.26449 0.210666 0.207224 -0.382214
6.42796 11.33408 8.78445 -0.072938 -0.117980 0.112681
6.96457 12.49432 9.20170 0.151651 0.078624 0.229738
5.03821 7.87256 10.93570 0.006871 -0.414662 0.260140
8.92886 10.02848 10.19592 -0.655452 -0.339907 0.168124
4.03512 11.55485 10.75108 0.442979 -0.256136 0.184791
6.06679 11.21455 7.75742 0.025186 -0.022594 0.052794
7.09828 13.40823 8.60887 -0.047948 -0.196655 -0.135749
7.30611 12.54894 10.25369 -0.059319 0.262158 -0.388165
5.60269 6.95876 11.24337 -0.105425 0.417296 -0.253628
4.81837 8.45279 11.86074 0.062422 -0.082377 -0.392702
4.08440 7.54393 10.48191 0.124271 0.075915 0.070102
9.24954 8.98335 10.28593 0.244745 -0.066767 0.114430
8.74864 10.22446 9.12285 0.030328 0.128302 0.155245
9.68555 10.71556 10.57499 0.279367 0.076819 0.046763
3.19530 10.86569 10.77082 -0.474776 -0.237441 0.090714
3.81936 12.43206 11.36228 -0.095700 0.197144 0.161495
4.19678 11.86986 9.71293 0.006086 0.134061 -0.091595
5.78150 8.62400 9.96180 -0.180839 0.028387 0.056413
7.73580 10.21130 10.99626 0.277082 -0.044203 -0.120380
5.19904 10.90281 11.29379 -0.169258 0.172792 0.061003
-----------------------------------------------------------------------------------
total drift: -0.004157 -0.006340 0.011394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0729228794 eV
energy without entropy= -116.0845235356 energy(sigma->0) = -116.07678976
d Force = 0.7114540E-02[-0.305E-02, 0.173E-01] d Energy = 0.7003359E-02 0.111E-03
d Force = 0.6740362E+01[ 0.682E+01, 0.666E+01] d Ewald = 0.6740557E+01-0.195E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2076843E-01 (-0.7976701E+00)
number of electron 54.0000035 magnetization 0.0000000
augmentation part 2.4622636 magnetization -0.0000001
free energy = -0.116093682388E+03 energy without entropy= -0.116105283615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1289673E-01 (-0.1926082E-01)
number of electron 54.0000035 magnetization 0.0000000
augmentation part 2.4689967 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
0.9004
free energy = -0.116106579119E+03 energy without entropy= -0.116118181062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8056497E-03 (-0.5036390E-03)
number of electron 54.0000035 magnetization -0.0000000
augmentation part 2.4671962 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
0.9448 2.3354
free energy = -0.116105773470E+03 energy without entropy= -0.116117374946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7319542E-03 (-0.6727186E-03)
number of electron 54.0000035 magnetization -0.0000000
augmentation part 2.4631769 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
2.3265 0.8133 0.8133
free energy = -0.116106505424E+03 energy without entropy= -0.116118106828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.8451535E-04 (-0.1284469E-03)
number of electron 54.0000035 magnetization -0.0000000
augmentation part 2.4642264 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
2.4222 0.8432 0.9501 0.9501
free energy = -0.116106420908E+03 energy without entropy= -0.116118022441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3025889E-04 (-0.4283304E-04)
number of electron 54.0000035 magnetization -0.0000000
augmentation part 2.4655287 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
2.3220 0.9747 0.9747 0.9734 0.9734
free energy = -0.116106390650E+03 energy without entropy= -0.116117992266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8572824E-05 (-0.3085830E-05)
number of electron 54.0000035 magnetization -0.0000000
augmentation part 2.4655287 magnetization 0.0000000
free energy = -0.116106399222E+03 energy without entropy= -0.116118000912E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8639 2 -58.5324 3 -58.8690 4 -59.5670 5 -59.4626
6 -59.5175 7 -42.0426 8 -42.0877 9 -41.8374 10 -41.7065
11 -41.7561 12 -41.7735 13 -41.7405 14 -41.8017 15 -41.8357
16 -41.9058 17 -41.8794 18 -41.8981 19 -80.3281 20 -80.1486
21 -80.2320
E-fermi : -5.9735 XC(G=0): -0.2559 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3912 1.00000
2 -24.7071 1.00000
3 -24.6782 1.00000
4 -18.8803 1.00000
5 -17.0120 1.00000
6 -16.6379 1.00000
7 -16.4440 1.00000
8 -14.0532 1.00000
9 -12.8973 1.00000
10 -11.8126 1.00000
11 -11.6130 1.00000
12 -11.4226 1.00000
13 -10.8847 1.00000
14 -10.7491 1.00000
15 -10.6417 1.00000
16 -10.4092 1.00000
17 -10.3018 1.00000
18 -10.2292 1.00000
19 -9.5751 1.00000
20 -8.3316 1.00000
21 -7.6262 1.00000
22 -7.5076 1.00000
23 -6.9438 1.00000
24 -6.8554 1.00000
25 -6.7377 1.00000
26 -6.6709 1.00000
27 -6.1419 0.99999
28 -1.6626 -0.00000
29 -0.4576 0.00000
30 -0.1889 0.00000
31 -0.1160 0.00000
32 0.0618 0.00000
33 0.0695 0.00000
34 0.1337 0.00000
35 0.1978 0.00000
36 0.2745 0.00000
37 0.2925 0.00000
38 0.3237 0.00000
39 0.4377 0.00000
40 0.4552 0.00000
41 0.4667 0.00000
42 0.4738 0.00000
43 0.4970 0.00000
44 0.5289 0.00000
45 0.5473 0.00000
46 0.5837 0.00000
47 0.6452 0.00000
48 0.6597 0.00000
49 0.6806 0.00000
50 0.7225 0.00000
51 0.7295 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 -25.3912 1.00000
2 -24.7071 1.00000
3 -24.6782 1.00000
4 -18.8803 1.00000
5 -17.0120 1.00000
6 -16.6379 1.00000
7 -16.4440 1.00000
8 -14.0532 1.00000
9 -12.8973 1.00000
10 -11.8126 1.00000
11 -11.6130 1.00000
12 -11.4226 1.00000
13 -10.8847 1.00000
14 -10.7491 1.00000
15 -10.6417 1.00000
16 -10.4092 1.00000
17 -10.3018 1.00000
18 -10.2292 1.00000
19 -9.5751 1.00000
20 -8.3316 1.00000
21 -7.6262 1.00000
22 -7.5076 1.00000
23 -6.9438 1.00000
24 -6.8554 1.00000
25 -6.7377 1.00000
26 -6.6709 1.00000
27 -6.1419 0.99999
28 -1.6626 -0.00000
29 -0.4576 0.00000
30 -0.1889 0.00000
31 -0.1160 0.00000
32 0.0618 0.00000
33 0.0695 0.00000
34 0.1338 0.00000
35 0.1978 0.00000
36 0.2745 0.00000
37 0.2925 0.00000
38 0.3237 0.00000
39 0.4377 0.00000
40 0.4551 0.00000
41 0.4667 0.00000
42 0.4738 0.00000
43 0.4969 0.00000
44 0.5289 0.00000
45 0.5474 0.00000
46 0.5837 0.00000
47 0.6453 0.00000
48 0.6597 0.00000
49 0.6806 0.00000
50 0.7226 0.00000
51 0.7296 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
19.647 27.418 -0.007 0.006 -0.001 -0.014 0.012 -0.001
27.418 38.269 -0.010 0.009 -0.001 -0.019 0.017 -0.002
-0.007 -0.010 4.355 0.002 -0.000 8.124 0.004 -0.000
0.006 0.009 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 8.126
-0.014 -0.019 8.124 0.004 -0.000 15.166 0.007 -0.001
0.012 0.017 0.004 8.125 0.000 0.007 15.167 0.000
-0.001 -0.002 -0.000 0.000 8.126 -0.001 0.000 15.170
pseudopotential strength for first ion, spin component: 2
19.647 27.418 -0.007 0.006 -0.001 -0.014 0.012 -0.001
27.418 38.269 -0.010 0.009 -0.001 -0.019 0.017 -0.002
-0.007 -0.010 4.355 0.002 -0.000 8.124 0.004 -0.000
0.006 0.009 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 8.126
-0.014 -0.019 8.124 0.004 -0.000 15.166 0.007 -0.001
0.012 0.017 0.004 8.125 0.000 0.007 15.167 0.000
-0.001 -0.002 -0.000 0.000 8.126 -0.001 0.000 15.170
total augmentation occupancy for first ion, spin component: 1
11.328 -5.830 -0.488 1.334 -0.014 0.207 -0.555 0.006
-5.830 3.199 0.385 -0.948 0.013 -0.148 0.365 -0.005
-0.488 0.385 5.505 0.494 0.099 -1.751 -0.257 -0.035
1.334 -0.948 0.494 4.669 0.038 -0.256 -1.415 -0.025
-0.014 0.013 0.099 0.038 5.681 -0.035 -0.026 -1.833
0.207 -0.148 -1.751 -0.256 -0.035 0.582 0.112 0.012
-0.555 0.365 -0.257 -1.415 -0.026 0.112 0.449 0.011
0.006 -0.005 -0.035 -0.025 -1.833 0.012 0.011 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 1288.78923 2249.26349 1188.24499 67.83954 -310.56929 -287.10550
Hartree 1847.66013 2844.55972 1952.79946 34.48132 -262.92812 -239.18719
E(xc) -215.57513 -215.32059 -215.37859 0.22076 -0.12826 0.02359
Local -3696.42656 -5666.24143 -3710.09750 -100.14252 573.03249 522.80301
n-local -87.05211 -93.23889 -95.01283 -1.07589 -1.90545 -2.67859
augment 13.61420 15.50629 15.24557 0.29295 0.39759 0.72391
Kinetic 845.76716 860.60836 858.73471 -1.88821 2.28667 5.32726
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2789317 -3.9189049 -4.5200581 -0.2720640 0.1856287 -0.0935059
in kB -0.3042711 -0.5232317 -0.6034946 -0.0363246 0.0247842 -0.0124844
external PRESSURE = -0.4769991 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.173E+01 0.714E+01 0.556E+02 0.183E+01 -.493E+01 -.569E+02 0.485E-01 -.206E+01 0.104E+01 0.314E-02 -.480E-02 -.158E-02
0.233E+02 -.312E+01 0.186E+03 -.239E+02 -.230E+00 -.186E+03 0.478E+00 0.328E+01 -.675E+00 0.329E-02 0.871E-03 -.599E-02
-.712E+02 -.211E+03 0.587E+02 0.716E+02 0.211E+03 -.587E+02 -.150E+00 -.677E+00 0.227E+00 0.147E-02 0.146E-02 -.979E-02
0.110E+03 0.189E+03 -.949E+02 -.113E+03 -.192E+03 0.994E+02 0.346E+01 0.349E+01 -.445E+01 0.302E-02 -.489E-02 -.251E-02
-.238E+03 0.388E+02 0.514E+02 0.243E+03 -.397E+02 -.546E+02 -.583E+01 0.648E+00 0.341E+01 -.548E-02 -.416E-02 0.202E-02
0.217E+03 -.119E+03 0.389E+01 -.222E+03 0.122E+03 -.604E+01 0.544E+01 -.328E+01 0.236E+01 0.625E-02 -.436E-02 0.405E-02
0.211E+02 0.926E+00 0.851E+02 -.229E+02 -.161E+01 -.902E+02 0.183E+01 0.668E+00 0.522E+01 0.120E-02 0.760E-03 0.296E-04
-.150E+02 -.713E+02 0.414E+02 0.157E+02 0.756E+02 -.445E+02 -.683E+00 -.460E+01 0.304E+01 0.313E-03 -.382E-03 -.715E-03
-.332E+02 -.521E+02 -.447E+02 0.348E+02 0.526E+02 0.494E+02 -.172E+01 -.269E+00 -.521E+01 0.615E-03 -.198E-03 -.771E-03
-.192E+02 0.786E+02 -.282E+02 0.220E+02 -.827E+02 0.295E+02 -.279E+01 0.445E+01 -.149E+01 -.144E-03 0.154E-03 -.637E-03
0.322E+02 0.739E+01 -.725E+02 -.333E+02 -.464E+01 0.767E+02 0.108E+01 -.286E+01 -.458E+01 0.471E-03 -.150E-02 -.116E-02
0.716E+02 0.467E+02 0.172E+02 -.762E+02 -.484E+02 -.194E+02 0.478E+01 0.169E+01 0.226E+01 0.149E-02 -.501E-03 0.272E-03
-.554E+02 0.677E+02 -.284E-01 0.573E+02 -.731E+02 0.575E+00 -.167E+01 0.538E+01 -.405E+00 -.124E-02 -.468E-03 0.173E-03
-.369E+02 -.145E+01 0.723E+02 0.361E+02 0.258E+01 -.776E+02 0.830E+00 -.101E+01 0.543E+01 -.875E-03 -.305E-03 0.517E-04
-.795E+02 -.361E+02 -.192E+02 0.836E+02 0.397E+02 0.212E+02 -.395E+01 -.362E+01 -.197E+01 -.875E-03 -.422E-03 -.910E-04
0.850E+02 0.228E+02 -.265E+01 -.897E+02 -.265E+02 0.283E+01 0.442E+01 0.363E+01 -.860E-01 0.641E-04 -.179E-02 0.548E-03
0.417E+02 -.687E+02 -.396E+02 -.430E+02 0.734E+02 0.429E+02 0.111E+01 -.462E+01 -.318E+01 0.864E-03 0.574E-04 0.644E-03
0.357E+02 -.405E+02 0.601E+02 -.349E+02 0.423E+02 -.655E+02 -.805E+00 -.169E+01 0.533E+01 0.154E-02 0.760E-04 -.136E-02
0.814E+01 0.209E+03 0.189E+03 0.850E+00 -.220E+03 -.220E+03 -.917E+01 0.112E+02 0.318E+02 -.951E-02 -.264E-02 -.131E-01
-.158E+03 0.271E+01 -.230E+03 0.157E+03 0.325E+01 0.265E+03 0.900E+00 -.605E+01 -.355E+02 0.327E-02 -.537E-02 0.396E-02
0.747E+02 -.715E+02 -.257E+03 -.651E+02 0.706E+02 0.292E+03 -.970E+01 0.103E+01 -.349E+02 0.408E-02 0.198E-02 0.136E-01
-----------------------------------------------------------------------------------------------
0.121E+02 -.467E+01 0.324E+02 -.711E-13 -.142E-13 0.568E-13 -.121E+02 0.469E+01 -.323E+02 0.130E-01 -.264E-01 -.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25855 10.17915 10.26449 0.147517 0.136555 -0.228255
6.42942 11.33430 8.78480 -0.103944 -0.073392 0.022912
6.96254 12.50106 9.18947 0.219427 0.120641 0.268275
5.03719 7.87155 10.92963 0.035256 -0.209076 0.077751
8.92029 10.02139 10.20834 -0.385649 -0.217081 0.209896
4.03951 11.54857 10.76095 0.271958 -0.155076 0.206370
6.06750 11.20491 7.75630 0.052105 -0.015471 0.133955
7.09661 13.40893 8.58043 -0.063953 -0.291156 -0.040397
7.30961 12.56600 10.24360 -0.109953 0.261205 -0.508971
5.61142 6.96714 11.22783 -0.055145 0.305879 -0.191653
4.82442 8.45927 11.84953 0.032705 -0.108924 -0.336554
4.08334 7.53916 10.47915 0.123503 0.074198 0.087611
9.25043 8.97605 10.29167 0.173398 -0.006921 0.141254
8.74057 10.22146 9.13715 0.021795 0.118460 0.108359
9.68347 10.71315 10.58387 0.152597 -0.052397 -0.009325
3.19515 10.85472 10.77918 -0.302701 -0.107111 0.093329
3.82200 12.43235 11.37111 -0.100822 0.060483 0.069319
4.20320 11.86590 9.72049 -0.019409 0.090947 -0.006705
5.76894 8.63149 9.94482 -0.181084 0.079396 0.142596
7.73230 10.21156 11.00863 0.184918 -0.098726 -0.158017
5.20535 10.90722 11.30954 -0.092519 0.087567 -0.081751
-----------------------------------------------------------------------------------
total drift: -0.009316 -0.007213 0.013540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.1063992224 eV
energy without entropy= -116.1180009116 energy(sigma->0) = -116.11026645
d Force = 0.3357315E-01[ 0.266E-01, 0.405E-01] d Energy = 0.3347634E-01 0.968E-04
d Force = 0.5523927E+01[ 0.565E+01, 0.539E+01] d Ewald = 0.5524340E+01-0.413E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.033476 1 .order -0.033573 -0.040502 -0.026645
(g-gl).g = 0.146E+00 g.g = 0.143E+00 gl.gl = 0.123E+00
g(Force) = 0.143E+00 g(Stress)= 0.000E+00 ortho =-0.882E-02
gamma = 1.19489
trial = 0.30502
opt step = 0.98316 (harmonic = 0.89153) maximal distance =0.05496508
next E = -116.134954 (d E = -0.06203)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4409622E-01 (-0.3916183E+01)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4427522 magnetization -0.0000000
free energy = -0.116062294425E+03 energy without entropy= -0.116073899240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7175643E-01 (-0.1048541E+00)
number of electron 54.0000033 magnetization -0.0000000
augmentation part 2.4627008 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
0.8495
free energy = -0.116134050855E+03 energy without entropy= -0.116145658004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6373204E-02 (-0.2915703E-02)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4568033 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6024
0.9291 2.2757
free energy = -0.116127677651E+03 energy without entropy= -0.116139282987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3028386E-02 (-0.4221244E-02)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4447511 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
2.3083 0.8171 0.8171
free energy = -0.116130706037E+03 energy without entropy= -0.116142311450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.7270947E-03 (-0.7662898E-03)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4480723 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
2.4135 0.8299 0.9504 0.9504
free energy = -0.116129978942E+03 energy without entropy= -0.116141584726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1512502E-03 (-0.2662005E-03)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4516312 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
2.3236 0.9924 0.9924 0.9743 0.9743
free energy = -0.116129827692E+03 energy without entropy= -0.116141433745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5207556E-04 (-0.1698285E-04)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4516391 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
2.4526 1.8086 0.9954 0.9954 1.0552 0.8413
free energy = -0.116129879768E+03 energy without entropy= -0.116141486120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8704814E-04 (-0.5181070E-05)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4519283 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
2.4827 1.8737 0.9759 0.9759 1.0904 1.0904 0.8419
free energy = -0.116129966816E+03 energy without entropy= -0.116141573404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4819198E-04 (-0.1069328E-05)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4517834 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
2.4736 1.9953 0.9880 0.9880 1.3730 1.1589 0.8321 0.8861
free energy = -0.116130015008E+03 energy without entropy= -0.116141621535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4647585E-04 (-0.4188361E-06)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4517657 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
2.5516 2.1337 0.9969 0.9969 1.2776 1.2776 0.8358 0.9841 0.9841
free energy = -0.116130061484E+03 energy without entropy= -0.116141668014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3693124E-04 (-0.2955935E-06)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4518195 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
2.8378 2.4796 1.6321 0.9914 0.9914 1.2390 1.2390 1.2088 0.8737 0.8737
free energy = -0.116130098415E+03 energy without entropy= -0.116141705016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6374430E-04 (-0.6183646E-06)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4518819 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
3.4019 2.5106 1.8780 0.9981 0.9981 1.1891 1.1891 1.0804 0.9624 0.9217
0.7638
free energy = -0.116130162159E+03 energy without entropy= -0.116141768862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1621938E-04 (-0.1885994E-06)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4518608 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
4.1109 2.4915 1.9333 1.3675 1.3675 0.9830 0.9830 1.1263 1.1263 0.9277
0.8289 0.6439
free energy = -0.116130178379E+03 energy without entropy= -0.116141785073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1904632E-04 (-0.1879515E-06)
number of electron 54.0000033 magnetization -0.0000000
augmentation part 2.4518184 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5381
5.0148 2.5030 2.0044 1.5341 1.2548 1.2548 0.9821 0.9821 1.1194 0.9248
0.9248 0.8461 0.6497
free energy = -0.116130197425E+03 energy without entropy= -0.116141804113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1171916E-04 (-0.9087203E-07)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4518103 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6048
5.6915 2.5197 2.3852 1.3298 1.3298 0.9817 0.9817 1.4590 1.4590 1.0143
1.0143 0.8512 0.8430 0.6063
free energy = -0.116130209144E+03 energy without entropy= -0.116141815854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.8623899E-05 (-0.4588816E-07)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4518103 magnetization 0.0000000
free energy = -0.116130217768E+03 energy without entropy= -0.116141824486E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9114 2 -58.5906 3 -58.9491 4 -59.5797 5 -59.4775
6 -59.5326 7 -42.0299 8 -42.0679 9 -41.8168 10 -41.8477
11 -41.8273 12 -41.8263 13 -41.7037 14 -41.8212 15 -41.6954
16 -41.7842 17 -41.7630 18 -41.8366 19 -80.3120 20 -80.1973
21 -80.2298
E-fermi : -6.0034 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 -25.3632 1.00000
2 -24.7275 1.00000
3 -24.6367 1.00000
4 -18.9002 1.00000
5 -16.9466 1.00000
6 -16.6501 1.00000
7 -16.3622 1.00000
8 -14.0651 1.00000
9 -12.8853 1.00000
10 -11.7741 1.00000
11 -11.5783 1.00000
12 -11.4261 1.00000
13 -10.8738 1.00000
14 -10.7269 1.00000
15 -10.6100 1.00000
16 -10.4215 1.00000
17 -10.3090 1.00000
18 -10.1674 1.00000
19 -9.5816 1.00000
20 -8.3328 1.00000
21 -7.6650 1.00000
22 -7.4950 1.00000
23 -6.9900 1.00000
24 -6.8745 1.00000
25 -6.7656 1.00000
26 -6.6793 1.00001
27 -6.1717 0.99999
28 -1.7243 -0.00000
29 -0.4788 0.00000
30 -0.2025 0.00000
31 -0.1336 0.00000
32 0.0365 0.00000
33 0.0649 0.00000
34 0.1106 0.00000
35 0.1817 0.00000
36 0.2787 0.00000
37 0.2944 0.00000
38 0.3202 0.00000
39 0.4287 0.00000
40 0.4554 0.00000
41 0.4681 0.00000
42 0.4746 0.00000
43 0.4953 0.00000
44 0.5188 0.00000
45 0.5527 0.00000
46 0.5973 0.00000
47 0.6356 0.00000
48 0.6725 0.00000
49 0.6892 0.00000
50 0.7175 0.00000
51 0.7249 0.00000
52 0.7856 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3632 1.00000
2 -24.7275 1.00000
3 -24.6367 1.00000
4 -18.9002 1.00000
5 -16.9466 1.00000
6 -16.6501 1.00000
7 -16.3622 1.00000
8 -14.0651 1.00000
9 -12.8853 1.00000
10 -11.7741 1.00000
11 -11.5783 1.00000
12 -11.4261 1.00000
13 -10.8738 1.00000
14 -10.7269 1.00000
15 -10.6100 1.00000
16 -10.4215 1.00000
17 -10.3090 1.00000
18 -10.1674 1.00000
19 -9.5816 1.00000
20 -8.3328 1.00000
21 -7.6650 1.00000
22 -7.4950 1.00000
23 -6.9900 1.00000
24 -6.8745 1.00000
25 -6.7656 1.00000
26 -6.6793 1.00001
27 -6.1717 0.99999
28 -1.7243 -0.00000
29 -0.4788 0.00000
30 -0.2025 0.00000
31 -0.1336 0.00000
32 0.0365 0.00000
33 0.0650 0.00000
34 0.1106 0.00000
35 0.1817 0.00000
36 0.2787 0.00000
37 0.2944 0.00000
38 0.3202 0.00000
39 0.4287 0.00000
40 0.4554 0.00000
41 0.4682 0.00000
42 0.4746 0.00000
43 0.4953 0.00000
44 0.5188 0.00000
45 0.5527 0.00000
46 0.5973 0.00000
47 0.6355 0.00000
48 0.6725 0.00000
49 0.6892 0.00000
50 0.7175 0.00000
51 0.7249 0.00000
52 0.7856 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.650 27.423 -0.007 0.005 -0.001 -0.013 0.010 -0.001
27.423 38.276 -0.010 0.007 -0.001 -0.018 0.014 -0.001
-0.007 -0.010 4.355 0.002 -0.000 8.124 0.003 -0.001
0.005 0.007 0.002 4.355 0.000 0.003 8.124 0.000
-0.001 -0.001 -0.000 0.000 4.356 -0.001 0.000 8.126
-0.013 -0.018 8.124 0.003 -0.001 15.166 0.006 -0.001
0.010 0.014 0.003 8.124 0.000 0.006 15.167 0.000
-0.001 -0.001 -0.001 0.000 8.126 -0.001 0.000 15.170
pseudopotential strength for first ion, spin component: 2
19.650 27.423 -0.007 0.005 -0.001 -0.013 0.010 -0.001
27.423 38.276 -0.010 0.007 -0.001 -0.018 0.014 -0.001
-0.007 -0.010 4.355 0.002 -0.000 8.124 0.003 -0.001
0.005 0.007 0.002 4.355 0.000 0.003 8.124 0.000
-0.001 -0.001 -0.000 0.000 4.356 -0.001 0.000 8.126
-0.013 -0.018 8.124 0.003 -0.001 15.166 0.006 -0.001
0.010 0.014 0.003 8.124 0.000 0.006 15.167 0.000
-0.001 -0.001 -0.001 0.000 8.126 -0.001 0.000 15.170
total augmentation occupancy for first ion, spin component: 1
11.033 -5.650 -0.441 1.229 0.036 0.189 -0.517 -0.013
-5.650 3.096 0.358 -0.885 -0.016 -0.138 0.343 0.006
-0.441 0.358 5.318 0.474 0.148 -1.677 -0.249 -0.053
1.229 -0.885 0.474 4.711 0.101 -0.248 -1.429 -0.050
0.036 -0.016 0.148 0.101 5.477 -0.053 -0.050 -1.757
0.189 -0.138 -1.677 -0.248 -0.053 0.554 0.109 0.019
-0.517 0.343 -0.249 -1.429 -0.050 0.109 0.454 0.021
-0.013 0.006 -0.053 -0.050 -1.757 0.019 0.021 0.592
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 1265.61384 2233.32112 1214.16053 68.66136 -296.69539 -274.56677
Hartree 1829.06723 2832.09376 1970.91891 36.75720 -251.99097 -230.83475
E(xc) -215.26796 -215.02819 -215.07967 0.21441 -0.10387 0.03442
Local -3654.95127 -5638.37632 -3754.08272 -104.04944 548.37553 502.43687
n-local -86.94575 -92.75766 -94.04325 -0.88541 -1.95318 -2.51568
augment 13.60028 15.45439 15.10183 0.29093 0.37197 0.66935
Kinetic 845.07335 858.92606 856.32793 -2.05487 1.77728 4.51132
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8661448 -5.4227042 -5.7522806 -1.0658165 -0.2186433 -0.2652379
in kB -0.3826727 -0.7240112 -0.7680145 -0.1423023 -0.0291921 -0.0354132
external PRESSURE = -0.6248994 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.184E+01 0.657E+01 0.554E+02 0.206E+01 -.434E+01 -.565E+02 -.205E+00 -.224E+01 0.130E+01 -.315E-03 0.777E-04 0.289E-03
0.219E+02 -.320E+01 0.184E+03 -.224E+02 -.620E-02 -.183E+03 0.361E+00 0.325E+01 -.779E+00 -.643E-04 -.152E-04 0.426E-04
-.699E+02 -.210E+03 0.601E+02 0.703E+02 0.211E+03 -.600E+02 -.339E-01 -.694E+00 0.239E+00 0.576E-05 0.127E-03 0.664E-05
0.107E+03 0.188E+03 -.936E+02 -.110E+03 -.192E+03 0.980E+02 0.327E+01 0.368E+01 -.466E+01 0.296E-04 0.459E-04 -.122E-03
-.238E+03 0.420E+02 0.498E+02 0.244E+03 -.428E+02 -.529E+02 -.551E+01 0.861E+00 0.342E+01 0.399E-04 -.688E-04 -.208E-04
0.219E+03 -.117E+03 0.382E+01 -.224E+03 0.120E+03 -.595E+01 0.531E+01 -.304E+01 0.237E+01 0.592E-03 -.347E-03 0.326E-03
0.209E+02 0.192E+01 0.846E+02 -.226E+02 -.268E+01 -.894E+02 0.179E+01 0.760E+00 0.512E+01 -.193E-04 -.218E-04 -.450E-04
-.148E+02 -.695E+02 0.429E+02 0.153E+02 0.733E+02 -.458E+02 -.667E+00 -.439E+01 0.313E+01 0.128E-04 0.341E-04 -.253E-04
-.333E+02 -.523E+02 -.435E+02 0.348E+02 0.529E+02 0.477E+02 -.172E+01 -.361E+00 -.506E+01 -.114E-04 0.422E-05 0.114E-04
-.210E+02 0.788E+02 -.274E+02 0.241E+02 -.832E+02 0.287E+02 -.302E+01 0.453E+01 -.143E+01 0.490E-04 -.110E-03 0.199E-04
0.316E+02 0.724E+01 -.722E+02 -.326E+02 -.439E+01 0.766E+02 0.101E+01 -.301E+01 -.458E+01 -.422E-05 0.727E-04 0.662E-04
0.713E+02 0.472E+02 0.167E+02 -.760E+02 -.489E+02 -.188E+02 0.479E+01 0.173E+01 0.224E+01 -.684E-04 -.446E-04 -.551E-04
-.556E+02 0.671E+02 0.486E+00 0.574E+02 -.722E+02 0.202E-01 -.177E+01 0.525E+01 -.302E+00 0.213E-04 -.793E-04 -.508E-05
-.372E+02 -.169E+01 0.720E+02 0.364E+02 0.286E+01 -.774E+02 0.817E+00 -.107E+01 0.545E+01 0.718E-05 -.852E-05 -.660E-04
-.791E+02 -.357E+02 -.186E+02 0.828E+02 0.389E+02 0.203E+02 -.382E+01 -.349E+01 -.182E+01 0.378E-04 0.267E-04 0.640E-05
0.841E+02 0.226E+02 -.271E+01 -.883E+02 -.259E+02 0.287E+01 0.425E+01 0.349E+01 -.610E-01 0.689E-04 -.366E-04 0.152E-04
0.417E+02 -.684E+02 -.389E+02 -.429E+02 0.727E+02 0.418E+02 0.107E+01 -.451E+01 -.304E+01 0.770E-04 -.627E-04 0.831E-06
0.357E+02 -.406E+02 0.594E+02 -.350E+02 0.422E+02 -.645E+02 -.803E+00 -.168E+01 0.522E+01 0.388E-04 -.313E-04 0.201E-04
0.150E+02 0.204E+03 0.194E+03 -.778E+01 -.215E+03 -.226E+03 -.737E+01 0.107E+02 0.324E+02 -.784E-04 0.229E-03 -.672E-03
-.156E+03 0.202E+01 -.232E+03 0.154E+03 0.450E+01 0.268E+03 0.150E+01 -.675E+01 -.362E+02 -.464E-03 0.759E-04 0.491E-03
0.698E+02 -.729E+02 -.261E+03 -.590E+02 0.723E+02 0.296E+03 -.107E+02 0.519E+00 -.357E+02 0.154E-03 0.528E-04 0.555E-03
-----------------------------------------------------------------------------------------------
0.115E+02 -.357E+01 0.327E+02 -.142E-13 -.426E-13 0.114E-12 -.115E+02 0.357E+01 -.327E+02 0.108E-03 -.800E-04 0.840E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25768 10.18897 10.26448 0.006571 -0.014691 0.126404
6.43265 11.33477 8.78559 -0.160067 0.048710 -0.182635
6.95803 12.51604 9.16229 0.367312 0.210058 0.333446
5.03492 7.86933 10.91614 0.078478 0.243665 -0.319860
8.90124 10.00562 10.23595 0.218304 0.036544 0.268702
4.04926 11.53462 10.78287 -0.092690 0.066438 0.247562
6.06907 11.18347 7.75381 0.112225 0.004907 0.317677
7.09292 13.41048 8.51721 -0.103661 -0.508075 0.190000
7.31738 12.60391 10.22115 -0.225518 0.252735 -0.776032
5.63084 6.98576 11.19329 0.062974 0.067073 -0.064832
4.83786 8.47367 11.82460 -0.029072 -0.169995 -0.218051
4.08098 7.52855 10.47303 0.126697 0.071886 0.126732
9.25240 8.95981 10.30441 0.009276 0.129431 0.202873
8.72263 10.21479 9.16896 0.002071 0.096438 0.004028
9.67886 10.70779 10.60360 -0.115785 -0.324745 -0.120307
3.19481 10.83032 10.79778 0.057049 0.164742 0.100692
3.82789 12.43300 11.39074 -0.113743 -0.230885 -0.122638
4.21749 11.85711 9.73728 -0.075605 -0.002338 0.172398
5.74103 8.64817 9.90709 -0.162749 0.196701 0.362926
7.72450 10.21214 11.03615 -0.022226 -0.227933 -0.257172
5.21937 10.91702 11.34455 0.060157 -0.110666 -0.391910
-----------------------------------------------------------------------------------
total drift: 0.001390 -0.006001 0.025276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.1302177680 eV
energy without entropy= -116.1418244861 energy(sigma->0) = -116.13408667
d Force = 0.2387644E-01[-0.115E-01, 0.592E-01] d Energy = 0.2381855E-01 0.579E-04
d Force = 0.1319752E+02[ 0.138E+02, 0.126E+02] d Ewald = 0.1320220E+02-0.468E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1972360E-01 (-0.1109825E+01)
number of electron 54.0000070 magnetization -0.0000001
augmentation part 2.4507803 magnetization 0.0000002
free energy = -0.116149932747E+03 energy without entropy= -0.116161539160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1593648E-01 (-0.2401952E-01)
number of electron 54.0000071 magnetization -0.0000001
augmentation part 2.4601037 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
0.9385
free energy = -0.116165869226E+03 energy without entropy= -0.116177476978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1291634E-02 (-0.7549228E-03)
number of electron 54.0000071 magnetization -0.0000001
augmentation part 2.4571283 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
0.9437 2.2096
free energy = -0.116164577592E+03 energy without entropy= -0.116176184377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1103680E-02 (-0.6913949E-03)
number of electron 54.0000070 magnetization -0.0000001
augmentation part 2.4527938 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
2.2884 0.9392 0.9392
free energy = -0.116165681271E+03 energy without entropy= -0.116177287860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6751346E-04 (-0.1288624E-03)
number of electron 54.0000070 magnetization -0.0000001
augmentation part 2.4542879 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
2.4206 1.0917 1.0917 0.7859
free energy = -0.116165613758E+03 energy without entropy= -0.116177220822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1130507E-04 (-0.3741347E-04)
number of electron 54.0000071 magnetization -0.0000001
augmentation part 2.4555931 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
2.3553 0.9966 0.9966 0.9746 0.9746
free energy = -0.116165625063E+03 energy without entropy= -0.116177232392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2559275E-05 (-0.3644081E-05)
number of electron 54.0000071 magnetization -0.0000001
augmentation part 2.4555931 magnetization -0.0000000
free energy = -0.116165627622E+03 energy without entropy= -0.116177234896E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9155 2 -58.6065 3 -58.9503 4 -59.5551 5 -59.4736
6 -59.5375 7 -42.1048 8 -42.1077 9 -42.0144 10 -41.8475
11 -41.8467 12 -41.8490 13 -41.7027 14 -41.7594 15 -41.7243
16 -41.7554 17 -41.7890 18 -41.7850 19 -80.3110 20 -80.2280
21 -80.2391
E-fermi : -6.0194 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 -25.4003 1.00000
2 -24.7769 1.00000
3 -24.6665 1.00000
4 -18.8673 1.00000
5 -16.9484 1.00000
6 -16.6521 1.00000
7 -16.3495 1.00000
8 -14.1456 1.00000
9 -12.9148 1.00000
10 -11.7863 1.00000
11 -11.5762 1.00000
12 -11.4608 1.00000
13 -10.8779 1.00000
14 -10.7392 1.00000
15 -10.6340 1.00000
16 -10.4384 1.00000
17 -10.3228 1.00000
18 -10.1922 1.00000
19 -9.6363 1.00000
20 -8.3380 1.00000
21 -7.6774 1.00000
22 -7.4746 1.00000
23 -6.9864 1.00000
24 -6.8521 1.00000
25 -6.7563 1.00000
26 -6.6964 1.00001
27 -6.1878 0.99999
28 -1.7857 -0.00000
29 -0.4719 0.00000
30 -0.1853 0.00000
31 -0.1273 0.00000
32 0.0552 0.00000
33 0.0676 0.00000
34 0.1088 0.00000
35 0.2058 0.00000
36 0.2750 0.00000
37 0.2931 0.00000
38 0.3222 0.00000
39 0.4318 0.00000
40 0.4543 0.00000
41 0.4676 0.00000
42 0.4751 0.00000
43 0.4974 0.00000
44 0.5182 0.00000
45 0.5500 0.00000
46 0.5887 0.00000
47 0.6412 0.00000
48 0.6708 0.00000
49 0.6793 0.00000
50 0.7120 0.00000
51 0.7278 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 -25.4003 1.00000
2 -24.7769 1.00000
3 -24.6665 1.00000
4 -18.8673 1.00000
5 -16.9484 1.00000
6 -16.6521 1.00000
7 -16.3495 1.00000
8 -14.1456 1.00000
9 -12.9148 1.00000
10 -11.7863 1.00000
11 -11.5762 1.00000
12 -11.4608 1.00000
13 -10.8779 1.00000
14 -10.7392 1.00000
15 -10.6340 1.00000
16 -10.4384 1.00000
17 -10.3228 1.00000
18 -10.1922 1.00000
19 -9.6363 1.00000
20 -8.3380 1.00000
21 -7.6774 1.00000
22 -7.4746 1.00000
23 -6.9864 1.00000
24 -6.8521 1.00000
25 -6.7563 1.00000
26 -6.6964 1.00001
27 -6.1878 0.99999
28 -1.7857 -0.00000
29 -0.4719 0.00000
30 -0.1852 0.00000
31 -0.1273 0.00000
32 0.0552 0.00000
33 0.0676 0.00000
34 0.1088 0.00000
35 0.2058 0.00000
36 0.2750 0.00000
37 0.2931 0.00000
38 0.3222 0.00000
39 0.4318 0.00000
40 0.4543 0.00000
41 0.4676 0.00000
42 0.4750 0.00000
43 0.4974 0.00000
44 0.5182 0.00000
45 0.5500 0.00000
46 0.5887 0.00000
47 0.6412 0.00000
48 0.6708 0.00000
49 0.6793 0.00000
50 0.7120 0.00000
51 0.7278 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
19.651 27.424 -0.007 0.005 -0.000 -0.013 0.010 -0.000
27.424 38.277 -0.010 0.007 -0.000 -0.018 0.014 -0.001
-0.007 -0.010 4.355 0.002 -0.000 8.124 0.003 -0.001
0.005 0.007 0.002 4.355 0.000 0.003 8.125 0.000
-0.000 -0.000 -0.000 0.000 4.356 -0.001 0.000 8.126
-0.013 -0.018 8.124 0.003 -0.001 15.166 0.006 -0.001
0.010 0.014 0.003 8.125 0.000 0.006 15.167 0.001
-0.000 -0.001 -0.001 0.000 8.126 -0.001 0.001 15.170
pseudopotential strength for first ion, spin component: 2
19.651 27.424 -0.007 0.005 -0.000 -0.013 0.010 -0.000
27.424 38.277 -0.010 0.007 -0.000 -0.018 0.014 -0.001
-0.007 -0.010 4.355 0.002 -0.000 8.124 0.003 -0.001
0.005 0.007 0.002 4.355 0.000 0.003 8.125 0.000
-0.000 -0.000 -0.000 0.000 4.356 -0.001 0.000 8.126
-0.013 -0.018 8.124 0.003 -0.001 15.166 0.006 -0.001
0.010 0.014 0.003 8.125 0.000 0.006 15.167 0.001
-0.000 -0.001 -0.001 0.000 8.126 -0.001 0.001 15.170
total augmentation occupancy for first ion, spin component: 1
11.031 -5.650 -0.430 1.254 0.022 0.185 -0.526 -0.007
-5.650 3.097 0.352 -0.899 -0.007 -0.136 0.348 0.002
-0.430 0.352 5.269 0.495 0.152 -1.658 -0.257 -0.055
1.254 -0.899 0.495 4.755 0.118 -0.256 -1.446 -0.057
0.022 -0.007 0.152 0.118 5.476 -0.055 -0.058 -1.757
0.185 -0.136 -1.658 -0.256 -0.055 0.547 0.112 0.019
-0.526 0.348 -0.257 -1.446 -0.058 0.112 0.461 0.024
-0.007 0.002 -0.055 -0.057 -1.757 0.019 0.024 0.592
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 1263.59054 2228.11433 1223.77405 70.28997 -291.03159 -269.11295
Hartree 1825.66953 2830.03070 1978.03337 38.57559 -247.78078 -226.80238
E(xc) -215.34465 -215.12762 -215.17682 0.21478 -0.10080 0.03417
Local -3648.99553 -5631.63585 -3770.53157 -107.75397 538.61589 493.25434
n-local -87.17032 -93.02353 -94.28921 -0.89333 -1.88307 -2.44269
augment 13.59740 15.46591 15.12442 0.28665 0.36396 0.64055
Kinetic 845.07538 859.51137 857.24541 -2.05885 1.52789 4.11088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6334969 -5.7205324 -4.8762031 -1.3391658 -0.2884970 -0.3180839
in kB -0.3516108 -0.7637756 -0.6510452 -0.1787984 -0.0385186 -0.0424689
external PRESSURE = -0.5888105 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.318E+01 0.560E+01 0.559E+02 0.330E+01 -.335E+01 -.570E+02 -.146E+00 -.229E+01 0.119E+01 0.352E-02 -.259E-02 -.662E-04
0.211E+02 -.492E+01 0.182E+03 -.214E+02 0.213E+01 -.181E+03 0.495E+00 0.327E+01 -.585E+00 0.145E-02 -.182E-02 -.336E-02
-.693E+02 -.207E+03 0.610E+02 0.694E+02 0.208E+03 -.613E+02 -.253E+00 -.939E+00 -.117E+00 0.516E-02 0.594E-02 -.189E-02
0.107E+03 0.191E+03 -.933E+02 -.110E+03 -.194E+03 0.976E+02 0.322E+01 0.375E+01 -.467E+01 0.543E-02 0.245E-02 -.612E-02
-.239E+03 0.434E+02 0.484E+02 0.245E+03 -.443E+02 -.518E+02 -.556E+01 0.910E+00 0.322E+01 -.142E-02 -.203E-02 0.805E-02
0.220E+03 -.116E+03 0.236E+01 -.225E+03 0.119E+03 -.459E+01 0.535E+01 -.301E+01 0.220E+01 0.439E-02 -.760E-04 0.624E-02
0.208E+02 0.260E+01 0.849E+02 -.226E+02 -.345E+01 -.900E+02 0.183E+01 0.859E+00 0.522E+01 0.108E-02 0.434E-03 0.696E-03
-.144E+02 -.688E+02 0.444E+02 0.150E+02 0.728E+02 -.476E+02 -.622E+00 -.435E+01 0.333E+01 0.670E-03 -.543E-03 0.105E-02
-.336E+02 -.525E+02 -.437E+02 0.353E+02 0.533E+02 0.488E+02 -.182E+01 -.463E+00 -.533E+01 0.695E-03 0.215E-03 -.545E-03
-.218E+02 0.789E+02 -.270E+02 0.250E+02 -.834E+02 0.283E+02 -.310E+01 0.451E+01 -.140E+01 0.577E-03 0.942E-03 -.120E-02
0.315E+02 0.743E+01 -.724E+02 -.326E+02 -.451E+01 0.770E+02 0.987E+00 -.307E+01 -.462E+01 0.965E-03 -.213E-05 -.170E-02
0.715E+02 0.479E+02 0.161E+02 -.763E+02 -.496E+02 -.182E+02 0.484E+01 0.179E+01 0.219E+01 0.170E-02 0.486E-03 -.328E-03
-.558E+02 0.670E+02 0.756E+00 0.575E+02 -.721E+02 -.281E+00 -.181E+01 0.523E+01 -.242E+00 -.800E-03 0.307E-03 0.102E-02
-.372E+02 -.183E+01 0.716E+02 0.365E+02 0.295E+01 -.769E+02 0.825E+00 -.109E+01 0.536E+01 -.403E-03 -.868E-04 0.945E-03
-.795E+02 -.358E+02 -.182E+02 0.833E+02 0.391E+02 0.200E+02 -.390E+01 -.354E+01 -.177E+01 -.879E-03 -.456E-03 0.699E-03
0.839E+02 0.225E+02 -.273E+01 -.880E+02 -.258E+02 0.288E+01 0.421E+01 0.345E+01 -.283E-01 0.371E-03 -.214E-03 0.887E-03
0.419E+02 -.686E+02 -.387E+02 -.432E+02 0.730E+02 0.417E+02 0.109E+01 -.457E+01 -.302E+01 0.727E-03 0.135E-03 0.593E-03
0.358E+02 -.406E+02 0.591E+02 -.351E+02 0.422E+02 -.639E+02 -.808E+00 -.166E+01 0.515E+01 0.128E-02 0.372E-03 -.368E-04
0.183E+02 0.201E+03 0.198E+03 -.117E+02 -.211E+03 -.231E+03 -.662E+01 0.100E+02 0.329E+02 -.114E-01 0.766E-02 -.264E-02
-.154E+03 0.235E+01 -.233E+03 0.152E+03 0.427E+01 0.269E+03 0.203E+01 -.685E+01 -.363E+02 0.471E-02 -.728E-02 0.122E-02
0.675E+02 -.744E+02 -.262E+03 -.563E+02 0.740E+02 0.298E+03 -.112E+02 0.337E+00 -.357E+02 0.812E-02 0.318E-02 0.145E-02
-----------------------------------------------------------------------------------------------
0.109E+02 -.227E+01 0.331E+02 0.213E-13 0.142E-13 0.568E-13 -.110E+02 0.226E+01 -.330E+02 0.259E-01 0.703E-02 0.497E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25734 10.19410 10.26717 -0.026272 -0.037651 0.049732
6.43104 11.33607 8.78215 0.166703 0.478343 0.336380
6.96333 12.52882 9.15430 -0.112047 -0.471465 -0.395527
5.03532 7.87327 10.90185 0.138384 0.240341 -0.285674
8.89531 9.99764 10.25699 0.218961 0.029860 -0.123880
4.05270 11.52829 10.80030 -0.132376 0.030791 -0.024943
6.07232 11.17168 7.75917 0.040328 0.013742 0.093277
7.08867 13.40054 8.48615 -0.049236 -0.334834 0.158839
7.31690 12.63032 10.19220 -0.046557 0.278346 -0.232739
5.64295 6.99752 11.17275 0.077500 0.020069 -0.039802
4.84471 8.47805 11.80613 -0.077915 -0.145332 -0.071184
4.08236 7.52420 10.47232 0.034816 0.039475 0.065061
9.25369 8.95356 10.31579 -0.034292 0.113245 0.233771
8.71272 10.21314 9.18670 0.064570 0.033019 0.110455
9.67383 10.69792 10.61200 -0.031344 -0.228423 -0.018517
3.19584 10.82028 10.81024 0.166584 0.228250 0.122407
3.82873 12.42845 11.39903 -0.134118 -0.179814 -0.040285
4.22382 11.85218 9.75026 -0.133513 -0.044491 0.288198
5.72208 8.66160 9.89387 -0.059607 0.287370 0.261252
7.71970 10.20762 11.04596 -0.098115 -0.241211 -0.151227
5.22844 10.92011 11.35565 0.027547 -0.109630 -0.335595
-----------------------------------------------------------------------------------
total drift: 0.001301 -0.000103 0.020556
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.1656276221 eV
energy without entropy= -116.1772348957 energy(sigma->0) = -116.16949671
d Force = 0.3537658E-01[ 0.168E-01, 0.539E-01] d Energy = 0.3540985E-01-0.333E-04
d Force =-0.2383011E+01[-0.222E+01,-0.254E+01] d Ewald =-0.2383388E+01 0.377E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.035410 1 .order -0.035377 -0.053928 -0.016825
(g-gl).g = 0.122E+00 g.g = 0.137E+00 gl.gl = 0.143E+00
g(Force) = 0.137E+00 g(Stress)= 0.000E+00 ortho =-0.169E-01
gamma = 0.85416
trial = 0.44065
opt step = 0.64046 (harmonic = 0.64046) maximal distance =0.03839341
next E = -116.169409 (d E = -0.03919)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6233891E-03 (-0.2288743E+00)
number of electron 54.0000083 magnetization -0.0000001
augmentation part 2.4547175 magnetization -0.0000000
free energy = -0.116166248452E+03 energy without entropy= -0.116177856153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3012398E-02 (-0.4863287E-02)
number of electron 54.0000083 magnetization -0.0000001
augmentation part 2.4586284 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9675
0.9675
free energy = -0.116169260850E+03 energy without entropy= -0.116180869347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1399990E-03 (-0.1503555E-03)
number of electron 54.0000083 magnetization -0.0000001
augmentation part 2.4574853 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
0.9531 2.2250
free energy = -0.116169120851E+03 energy without entropy= -0.116180728833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3213847E-03 (-0.1306579E-03)
number of electron 54.0000083 magnetization -0.0000001
augmentation part 2.4556938 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
2.3027 0.9349 0.9349
free energy = -0.116169442236E+03 energy without entropy= -0.116181050016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5660503E-05 (-0.2431465E-04)
number of electron 54.0000083 magnetization -0.0000001
augmentation part 2.4562934 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
2.4270 1.0943 1.0943 0.7926
free energy = -0.116169436575E+03 energy without entropy= -0.116181044636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7617187E-05 (-0.7340883E-05)
number of electron 54.0000083 magnetization -0.0000001
augmentation part 2.4562934 magnetization -0.0000001
free energy = -0.116169444192E+03 energy without entropy= -0.116181052404E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9187 2 -58.6152 3 -58.9524 4 -59.5448 5 -59.4731
6 -59.5390 7 -42.1407 8 -42.1250 9 -42.1087 10 -41.8474
11 -41.8560 12 -41.8596 13 -41.7039 14 -41.7322 15 -41.7393
16 -41.7421 17 -41.8009 18 -41.7614 19 -80.3132 20 -80.2463
21 -80.2472
E-fermi : -6.0285 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 -25.4192 1.00000
2 -24.8020 1.00000
3 -24.6806 1.00000
4 -18.8537 1.00000
5 -16.9500 1.00000
6 -16.6535 1.00000
7 -16.3445 1.00000
8 -14.1833 1.00000
9 -12.9293 1.00000
10 -11.7923 1.00000
11 -11.5764 1.00000
12 -11.4780 1.00000
13 -10.8803 1.00000
14 -10.7454 1.00000
15 -10.6460 1.00000
16 -10.4469 1.00000
17 -10.3291 1.00000
18 -10.2043 1.00000
19 -9.6651 1.00000
20 -8.3388 1.00000
21 -7.6831 1.00000
22 -7.4667 1.00000
23 -6.9860 1.00000
24 -6.8453 1.00000
25 -6.7509 1.00000
26 -6.7055 1.00001
27 -6.1969 0.99999
28 -1.8144 -0.00000
29 -0.4727 0.00000
30 -0.1836 0.00000
31 -0.1274 0.00000
32 0.0558 0.00000
33 0.0684 0.00000
34 0.1113 0.00000
35 0.2118 0.00000
36 0.2744 0.00000
37 0.2921 0.00000
38 0.3228 0.00000
39 0.4328 0.00000
40 0.4544 0.00000
41 0.4668 0.00000
42 0.4749 0.00000
43 0.4975 0.00000
44 0.5173 0.00000
45 0.5488 0.00000
46 0.5886 0.00000
47 0.6442 0.00000
48 0.6670 0.00000
49 0.6789 0.00000
50 0.7110 0.00000
51 0.7288 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 -25.4192 1.00000
2 -24.8020 1.00000
3 -24.6806 1.00000
4 -18.8537 1.00000
5 -16.9500 1.00000
6 -16.6535 1.00000
7 -16.3445 1.00000
8 -14.1833 1.00000
9 -12.9293 1.00000
10 -11.7923 1.00000
11 -11.5764 1.00000
12 -11.4780 1.00000
13 -10.8803 1.00000
14 -10.7454 1.00000
15 -10.6460 1.00000
16 -10.4469 1.00000
17 -10.3291 1.00000
18 -10.2043 1.00000
19 -9.6651 1.00000
20 -8.3388 1.00000
21 -7.6831 1.00000
22 -7.4667 1.00000
23 -6.9860 1.00000
24 -6.8453 1.00000
25 -6.7509 1.00000
26 -6.7055 1.00001
27 -6.1969 0.99999
28 -1.8144 -0.00000
29 -0.4727 0.00000
30 -0.1837 0.00000
31 -0.1274 0.00000
32 0.0558 0.00000
33 0.0685 0.00000
34 0.1113 0.00000
35 0.2118 0.00000
36 0.2744 0.00000
37 0.2921 0.00000
38 0.3228 0.00000
39 0.4328 0.00000
40 0.4544 0.00000
41 0.4669 0.00000
42 0.4749 0.00000
43 0.4975 0.00000
44 0.5174 0.00000
45 0.5488 0.00000
46 0.5886 0.00000
47 0.6442 0.00000
48 0.6670 0.00000
49 0.6789 0.00000
50 0.7110 0.00000
51 0.7288 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
19.651 27.425 -0.007 0.005 -0.000 -0.013 0.010 -0.000
27.425 38.278 -0.010 0.008 -0.000 -0.018 0.014 -0.000
-0.007 -0.010 4.355 0.002 -0.000 8.124 0.003 -0.001
0.005 0.008 0.002 4.355 0.000 0.003 8.125 0.000
-0.000 -0.000 -0.000 0.000 4.356 -0.001 0.000 8.127
-0.013 -0.018 8.124 0.003 -0.001 15.166 0.006 -0.001
0.010 0.014 0.003 8.125 0.000 0.006 15.167 0.001
-0.000 -0.000 -0.001 0.000 8.127 -0.001 0.001 15.171
pseudopotential strength for first ion, spin component: 2
19.651 27.425 -0.007 0.005 -0.000 -0.013 0.010 -0.000
27.425 38.278 -0.010 0.008 -0.000 -0.018 0.014 -0.000
-0.007 -0.010 4.355 0.002 -0.000 8.124 0.003 -0.001
0.005 0.008 0.002 4.355 0.000 0.003 8.125 0.000
-0.000 -0.000 -0.000 0.000 4.356 -0.001 0.000 8.127
-0.013 -0.018 8.124 0.003 -0.001 15.166 0.006 -0.001
0.010 0.014 0.003 8.125 0.000 0.006 15.167 0.001
-0.000 -0.000 -0.001 0.000 8.127 -0.001 0.001 15.171
total augmentation occupancy for first ion, spin component: 1
11.024 -5.646 -0.423 1.267 0.017 0.182 -0.531 -0.005
-5.646 3.095 0.348 -0.907 -0.004 -0.134 0.351 0.001
-0.423 0.348 5.245 0.504 0.154 -1.648 -0.260 -0.055
1.267 -0.907 0.504 4.774 0.126 -0.259 -1.453 -0.061
0.017 -0.004 0.154 0.126 5.475 -0.055 -0.061 -1.757
0.182 -0.134 -1.648 -0.259 -0.055 0.543 0.113 0.020
-0.531 0.351 -0.260 -1.453 -0.061 0.113 0.464 0.025
-0.005 0.001 -0.055 -0.061 -1.757 0.020 0.025 0.592
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 1262.64727 2225.64444 1228.16126 70.96444 -288.42417 -266.58471
Hartree 1824.12250 2829.04184 1981.28173 39.36603 -245.86960 -224.94184
E(xc) -215.37465 -215.16777 -215.21650 0.21480 -0.09929 0.03411
Local -3646.24959 -5628.40766 -3778.01461 -109.33367 534.16646 489.01145
n-local -87.27996 -93.14667 -94.40157 -0.90115 -1.86175 -2.40908
augment 13.59779 15.47407 15.13765 0.28480 0.35978 0.62738
Kinetic 845.08919 859.79183 857.68330 -2.05839 1.41095 3.92792
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5033070 -5.8257884 -4.4245822 -1.4631378 -0.3176202 -0.3347766
in kB -0.3342285 -0.7778288 -0.5907471 -0.1953505 -0.0424070 -0.0446976
external PRESSURE = -0.5676015 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.378E+01 0.519E+01 0.562E+02 0.386E+01 -.292E+01 -.573E+02 -.124E+00 -.231E+01 0.114E+01 0.216E-02 -.156E-02 -.294E-02
0.207E+02 -.571E+01 0.181E+03 -.210E+02 0.310E+01 -.180E+03 0.556E+00 0.327E+01 -.495E+00 0.134E-02 -.586E-03 -.155E-02
-.690E+02 -.206E+03 0.614E+02 0.690E+02 0.207E+03 -.619E+02 -.353E+00 -.105E+01 -.289E+00 0.398E-02 0.505E-02 -.104E-02
0.106E+03 0.192E+03 -.931E+02 -.109E+03 -.195E+03 0.975E+02 0.320E+01 0.378E+01 -.467E+01 0.233E-02 0.455E-03 -.278E-02
-.240E+03 0.441E+02 0.478E+02 0.245E+03 -.450E+02 -.513E+02 -.559E+01 0.934E+00 0.313E+01 0.305E-02 -.215E-02 0.282E-02
0.220E+03 -.116E+03 0.169E+01 -.226E+03 0.119E+03 -.397E+01 0.536E+01 -.300E+01 0.213E+01 -.933E-03 0.221E-02 0.188E-02
0.208E+02 0.291E+01 0.850E+02 -.226E+02 -.380E+01 -.902E+02 0.184E+01 0.906E+00 0.527E+01 0.732E-03 0.317E-03 0.408E-03
-.142E+02 -.684E+02 0.451E+02 0.148E+02 0.725E+02 -.484E+02 -.601E+00 -.433E+01 0.341E+01 0.448E-03 -.581E-03 0.824E-03
-.337E+02 -.527E+02 -.439E+02 0.356E+02 0.535E+02 0.494E+02 -.187E+01 -.515E+00 -.546E+01 0.366E-03 0.410E-03 -.994E-03
-.222E+02 0.789E+02 -.268E+02 0.254E+02 -.834E+02 0.281E+02 -.313E+01 0.449E+01 -.139E+01 0.284E-03 0.611E-03 -.856E-03
0.314E+02 0.752E+01 -.725E+02 -.325E+02 -.456E+01 0.772E+02 0.977E+00 -.309E+01 -.464E+01 0.586E-03 -.268E-03 -.129E-02
0.715E+02 0.482E+02 0.159E+02 -.764E+02 -.500E+02 -.180E+02 0.487E+01 0.182E+01 0.217E+01 0.115E-02 0.246E-03 -.100E-03
-.558E+02 0.670E+02 0.881E+00 0.576E+02 -.721E+02 -.419E+00 -.183E+01 0.522E+01 -.214E+00 -.235E-03 0.234E-03 0.561E-03
-.373E+02 -.189E+01 0.715E+02 0.365E+02 0.300E+01 -.767E+02 0.828E+00 -.110E+01 0.532E+01 -.126E-03 -.865E-04 0.584E-03
-.796E+02 -.358E+02 -.181E+02 0.835E+02 0.392E+02 0.198E+02 -.393E+01 -.356E+01 -.175E+01 -.324E-03 -.493E-03 0.300E-03
0.838E+02 0.225E+02 -.275E+01 -.878E+02 -.257E+02 0.289E+01 0.418E+01 0.343E+01 -.135E-01 0.980E-04 0.200E-04 0.466E-03
0.420E+02 -.687E+02 -.386E+02 -.433E+02 0.732E+02 0.416E+02 0.111E+01 -.460E+01 -.301E+01 0.212E-03 0.219E-03 0.203E-03
0.358E+02 -.407E+02 0.589E+02 -.352E+02 0.422E+02 -.637E+02 -.809E+00 -.165E+01 0.511E+01 0.785E-03 0.337E-03 -.714E-04
0.198E+02 0.199E+03 0.200E+03 -.136E+02 -.209E+03 -.233E+03 -.628E+01 0.965E+01 0.331E+02 -.985E-02 0.865E-02 -.290E-02
-.153E+03 0.250E+01 -.233E+03 0.151E+03 0.416E+01 0.269E+03 0.227E+01 -.690E+01 -.364E+02 0.173E-02 -.541E-02 -.139E-02
0.665E+02 -.751E+02 -.263E+03 -.551E+02 0.748E+02 0.298E+03 -.114E+02 0.251E+00 -.357E+02 0.742E-02 0.225E-02 -.147E-02
-----------------------------------------------------------------------------------------------
0.107E+02 -.167E+01 0.332E+02 0.782E-13 -.142E-12 0.171E-12 -.107E+02 0.166E+01 -.332E+02 0.152E-01 0.988E-02 -.934E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25719 10.19643 10.26839 -0.045755 -0.046222 0.018147
6.43031 11.33665 8.78059 0.312182 0.666371 0.568735
6.96574 12.53462 9.15067 -0.330045 -0.771130 -0.748872
5.03551 7.87506 10.89537 0.165982 0.236610 -0.271729
8.89262 9.99402 10.26653 0.219788 0.027397 -0.301022
4.05426 11.52542 10.80821 -0.152275 0.015434 -0.146377
6.07380 11.16633 7.76161 0.007777 0.015542 -0.009696
7.08674 13.39603 8.47207 -0.025882 -0.264101 0.148388
7.31668 12.64230 10.17907 0.042221 0.296691 0.034383
5.64844 7.00285 11.16343 0.083350 0.001027 -0.029985
4.84781 8.48003 11.79776 -0.099220 -0.134076 -0.004229
4.08298 7.52222 10.47200 -0.004289 0.025126 0.038365
9.25428 8.95072 10.32095 -0.055096 0.107242 0.248428
8.70822 10.21239 9.19475 0.093234 0.004172 0.156904
9.67155 10.69344 10.61581 0.006668 -0.184800 0.027645
3.19630 10.81573 10.81589 0.216191 0.256377 0.133337
3.82912 12.42638 11.40278 -0.142619 -0.156974 -0.002761
4.22668 11.84995 9.75615 -0.159131 -0.063367 0.339314
5.71348 8.66769 9.88787 -0.013670 0.327785 0.216080
7.71753 10.20557 11.05040 -0.131753 -0.248522 -0.101756
5.23255 10.92151 11.36069 0.012342 -0.110581 -0.313298
-----------------------------------------------------------------------------------
total drift: -0.001579 0.005859 0.013006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.1694441922 eV
energy without entropy= -116.1810524043 energy(sigma->0) = -116.17331360
d Force = 0.3797809E-02[-0.339E-04, 0.763E-02] d Energy = 0.3816570E-02-0.188E-04
d Force =-0.9739657E+00[-0.940E+00,-0.101E+01] d Ewald =-0.9739983E+00 0.325E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2701191E-01 (-0.9203426E+00)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4613276 magnetization -0.0000001
free energy = -0.116196448484E+03 energy without entropy= -0.116208053946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1237426E-01 (-0.1892289E-01)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4690108 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
0.9981
free energy = -0.116208822748E+03 energy without entropy= -0.116220429223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1436897E-02 (-0.7339588E-03)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4668572 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
0.9650 2.0834
free energy = -0.116207385851E+03 energy without entropy= -0.116218992238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6191031E-03 (-0.4556581E-03)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4638693 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
2.2077 1.0143 1.0143
free energy = -0.116208004954E+03 energy without entropy= -0.116219611395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2863648E-04 (-0.8195914E-04)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4648199 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
2.4442 0.7709 1.1721 1.1721
free energy = -0.116208033591E+03 energy without entropy= -0.116219640232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2171382E-04 (-0.1570896E-04)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4655972 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
2.3599 1.0844 1.0844 1.0147 1.0147
free energy = -0.116208055304E+03 energy without entropy= -0.116219662034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5445692E-05 (-0.2336301E-05)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4655972 magnetization -0.0000000
free energy = -0.116208060750E+03 energy without entropy= -0.116219667457E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8970 2 -58.5840 3 -58.9044 4 -59.5364 5 -59.4661
6 -59.5313 7 -42.0716 8 -42.1408 9 -42.0932 10 -41.8135
11 -41.8548 12 -41.8588 13 -41.7295 14 -41.7558 15 -41.8010
16 -41.7795 17 -41.8348 18 -41.7898 19 -80.3428 20 -80.2422
21 -80.2395
E-fermi : -6.0399 XC(G=0): -0.2615 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4560 1.00000
2 -24.8149 1.00000
3 -24.7369 1.00000
4 -18.9443 1.00000
5 -16.9789 1.00000
6 -16.6658 1.00000
7 -16.3739 1.00000
8 -14.1626 1.00000
9 -12.9374 1.00000
10 -11.8261 1.00000
11 -11.5849 1.00000
12 -11.4999 1.00000
13 -10.9162 1.00000
14 -10.7742 1.00000
15 -10.6739 1.00000
16 -10.4706 1.00000
17 -10.3622 1.00000
18 -10.2230 1.00000
19 -9.7088 1.00000
20 -8.3021 1.00000
21 -7.6688 1.00000
22 -7.4659 1.00000
23 -6.9847 1.00000
24 -6.8794 1.00000
25 -6.7575 1.00000
26 -6.7237 1.00001
27 -6.2083 0.99999
28 -1.7213 -0.00000
29 -0.4762 0.00000
30 -0.1889 0.00000
31 -0.1340 0.00000
32 0.0545 0.00000
33 0.0709 0.00000
34 0.1119 0.00000
35 0.2215 0.00000
36 0.2736 0.00000
37 0.2942 0.00000
38 0.3164 0.00000
39 0.4320 0.00000
40 0.4550 0.00000
41 0.4614 0.00000
42 0.4681 0.00000
43 0.4901 0.00000
44 0.5118 0.00000
45 0.5561 0.00000
46 0.5886 0.00000
47 0.6384 0.00000
48 0.6616 0.00000
49 0.6840 0.00000
50 0.7127 0.00000
51 0.7301 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 -25.4560 1.00000
2 -24.8149 1.00000
3 -24.7369 1.00000
4 -18.9443 1.00000
5 -16.9789 1.00000
6 -16.6658 1.00000
7 -16.3739 1.00000
8 -14.1626 1.00000
9 -12.9374 1.00000
10 -11.8261 1.00000
11 -11.5849 1.00000
12 -11.4999 1.00000
13 -10.9162 1.00000
14 -10.7742 1.00000
15 -10.6739 1.00000
16 -10.4706 1.00000
17 -10.3622 1.00000
18 -10.2230 1.00000
19 -9.7088 1.00000
20 -8.3021 1.00000
21 -7.6688 1.00000
22 -7.4659 1.00000
23 -6.9847 1.00000
24 -6.8794 1.00000
25 -6.7575 1.00000
26 -6.7237 1.00001
27 -6.2083 0.99999
28 -1.7213 -0.00000
29 -0.4762 0.00000
30 -0.1889 0.00000
31 -0.1340 0.00000
32 0.0545 0.00000
33 0.0708 0.00000
34 0.1118 0.00000
35 0.2215 0.00000
36 0.2736 0.00000
37 0.2941 0.00000
38 0.3164 0.00000
39 0.4320 0.00000
40 0.4549 0.00000
41 0.4614 0.00000
42 0.4681 0.00000
43 0.4901 0.00000
44 0.5118 0.00000
45 0.5560 0.00000
46 0.5885 0.00000
47 0.6383 0.00000
48 0.6616 0.00000
49 0.6840 0.00000
50 0.7127 0.00000
51 0.7300 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
19.650 27.423 -0.007 0.005 -0.000 -0.014 0.010 -0.000
27.423 38.276 -0.010 0.007 -0.000 -0.019 0.014 -0.000
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.004 -0.001
0.005 0.007 0.002 4.355 0.000 0.004 8.125 0.000
-0.000 -0.000 -0.000 0.000 4.356 -0.001 0.000 8.127
-0.014 -0.019 8.125 0.004 -0.001 15.167 0.006 -0.001
0.010 0.014 0.004 8.125 0.000 0.006 15.168 0.001
-0.000 -0.000 -0.001 0.000 8.127 -0.001 0.001 15.172
pseudopotential strength for first ion, spin component: 2
19.650 27.423 -0.007 0.005 -0.000 -0.014 0.010 -0.000
27.423 38.276 -0.010 0.007 -0.000 -0.019 0.014 -0.000
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.004 -0.001
0.005 0.007 0.002 4.355 0.000 0.004 8.125 0.000
-0.000 -0.000 -0.000 0.000 4.356 -0.001 0.000 8.127
-0.014 -0.019 8.125 0.004 -0.001 15.167 0.006 -0.001
0.010 0.014 0.004 8.125 0.000 0.006 15.168 0.001
-0.000 -0.000 -0.001 0.000 8.127 -0.001 0.001 15.172
total augmentation occupancy for first ion, spin component: 1
11.169 -5.734 -0.455 1.318 -0.031 0.194 -0.551 0.015
-5.734 3.147 0.370 -0.936 0.026 -0.142 0.362 -0.011
-0.455 0.370 5.291 0.541 0.161 -1.665 -0.275 -0.058
1.318 -0.936 0.541 4.831 0.131 -0.274 -1.476 -0.064
-0.031 0.026 0.161 0.131 5.540 -0.058 -0.064 -1.782
0.194 -0.142 -1.665 -0.274 -0.058 0.549 0.119 0.021
-0.551 0.362 -0.275 -1.476 -0.064 0.119 0.473 0.026
0.015 -0.011 -0.058 -0.064 -1.782 0.021 0.026 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 1265.90491 2229.60927 1231.92102 75.31087 -287.22153 -264.07670
Hartree 1826.50197 2830.46318 1987.58805 40.29368 -245.33876 -222.58065
E(xc) -215.61493 -215.41129 -215.47221 0.22630 -0.10202 0.03513
Local -3651.72275 -5632.75062 -3788.69606 -113.69249 532.61433 484.28626
n-local -87.55454 -93.45952 -94.81581 -0.92933 -1.82158 -2.35483
augment 13.57878 15.45568 15.16902 0.26656 0.36161 0.60770
Kinetic 845.97349 861.01314 859.84386 -2.28574 1.54416 3.71247
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9889150 -4.1360148 -3.5179942 -0.8101491 0.0362174 -0.3705989
in kB -0.2655495 -0.5522191 -0.4697042 -0.1081669 0.0048356 -0.0494804
external PRESSURE = -0.4291576 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.551E+01 0.405E+01 0.571E+02 0.552E+01 -.168E+01 -.580E+02 0.685E-02 -.231E+01 0.885E+00 0.289E-02 -.335E-02 -.498E-03
0.218E+02 -.398E+01 0.180E+03 -.224E+02 0.823E+00 -.179E+03 0.448E+00 0.284E+01 -.737E+00 0.464E-02 0.219E-02 0.261E-02
-.706E+02 -.207E+03 0.623E+02 0.708E+02 0.208E+03 -.625E+02 -.258E+00 -.760E+00 -.921E-01 0.144E-02 -.244E-02 -.395E-02
0.106E+03 0.195E+03 -.925E+02 -.109E+03 -.199E+03 0.971E+02 0.315E+01 0.382E+01 -.463E+01 0.394E-02 0.302E-03 -.499E-02
-.240E+03 0.445E+02 0.465E+02 0.245E+03 -.455E+02 -.499E+02 -.566E+01 0.921E+00 0.307E+01 0.324E-02 -.420E-02 0.192E-02
0.221E+03 -.116E+03 -.201E+00 -.227E+03 0.118E+03 -.203E+01 0.545E+01 -.294E+01 0.206E+01 -.160E-02 -.329E-03 0.299E-02
0.207E+02 0.384E+01 0.848E+02 -.224E+02 -.478E+01 -.898E+02 0.181E+01 0.100E+01 0.517E+01 0.866E-03 -.332E-04 0.354E-03
-.142E+02 -.684E+02 0.460E+02 0.148E+02 0.727E+02 -.495E+02 -.597E+00 -.436E+01 0.350E+01 0.525E-03 -.695E-03 0.716E-03
-.338E+02 -.535E+02 -.436E+02 0.357E+02 0.544E+02 0.491E+02 -.188E+01 -.681E+00 -.544E+01 0.591E-03 -.437E-03 -.260E-03
-.227E+02 0.789E+02 -.265E+02 0.259E+02 -.833E+02 0.278E+02 -.314E+01 0.444E+01 -.138E+01 0.949E-03 -.251E-04 -.119E-02
0.315E+02 0.801E+01 -.729E+02 -.326E+02 -.503E+01 0.776E+02 0.980E+00 -.309E+01 -.468E+01 0.330E-03 0.680E-04 -.101E-02
0.716E+02 0.489E+02 0.152E+02 -.765E+02 -.507E+02 -.173E+02 0.490E+01 0.188E+01 0.208E+01 0.638E-03 -.338E-04 -.587E-03
-.560E+02 0.670E+02 0.685E+00 0.578E+02 -.722E+02 -.230E+00 -.186E+01 0.524E+01 -.223E+00 0.140E-03 -.212E-03 0.257E-04
-.373E+02 -.211E+01 0.714E+02 0.365E+02 0.324E+01 -.767E+02 0.872E+00 -.115E+01 0.534E+01 0.598E-03 -.828E-03 0.370E-03
-.799E+02 -.359E+02 -.181E+02 0.841E+02 0.395E+02 0.200E+02 -.402E+01 -.361E+01 -.176E+01 0.344E-03 -.963E-03 -.922E-04
0.840E+02 0.227E+02 -.304E+01 -.881E+02 -.260E+02 0.319E+01 0.422E+01 0.347E+01 -.143E-01 -.232E-04 0.370E-03 0.532E-03
0.423E+02 -.689E+02 -.387E+02 -.435E+02 0.735E+02 0.418E+02 0.113E+01 -.465E+01 -.302E+01 -.465E-03 -.960E-04 0.880E-04
0.358E+02 -.409E+02 0.589E+02 -.352E+02 0.426E+02 -.638E+02 -.839E+00 -.168E+01 0.515E+01 -.940E-04 0.889E-04 0.681E-03
0.229E+02 0.197E+03 0.203E+03 -.171E+02 -.205E+03 -.237E+03 -.573E+01 0.884E+01 0.335E+02 -.125E-02 0.334E-02 -.582E-03
-.154E+03 0.374E+01 -.233E+03 0.151E+03 0.273E+01 0.269E+03 0.248E+01 -.671E+01 -.363E+02 0.151E-02 -.115E-01 -.378E-02
0.655E+02 -.771E+02 -.264E+03 -.539E+02 0.770E+02 0.300E+03 -.117E+02 0.398E-01 -.356E+02 0.175E-02 -.109E-02 -.560E-02
-----------------------------------------------------------------------------------------------
0.102E+02 -.528E+00 0.331E+02 -.426E-13 -.284E-13 0.114E-12 -.102E+02 0.564E+00 -.331E+02 0.210E-01 -.198E-01 -.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25616 10.20002 10.27095 0.019512 0.060359 -0.047436
6.43401 11.34855 8.78690 -0.130741 -0.306415 0.129932
6.96487 12.53291 9.13178 0.013162 0.001549 -0.366391
5.03854 7.88222 10.87891 0.137317 0.072239 -0.081611
8.89118 9.98773 10.27941 0.032766 -0.034262 -0.353603
4.05470 11.52033 10.82056 -0.020726 -0.003887 -0.171512
6.07668 11.15663 7.76599 0.056825 0.061622 0.137192
7.08273 13.38335 8.44826 -0.000879 -0.121623 0.003353
7.31696 12.66942 10.15517 0.054426 0.253260 0.093082
5.66002 7.01280 11.14559 0.059929 0.044889 -0.055525
4.85198 8.48155 11.78209 -0.120965 -0.108398 0.099863
4.08408 7.51895 10.47203 -0.029348 0.019370 -0.026572
9.25448 8.94717 10.33459 -0.055735 0.044494 0.231338
8.70136 10.21107 9.21227 0.131302 -0.020874 0.061096
9.66742 10.68210 10.62334 0.128480 -0.033471 0.130115
3.20067 10.81141 10.82857 0.155043 0.177620 0.137150
3.82752 12.42000 11.40974 -0.148910 -0.079623 0.083508
4.22944 11.84476 9.77261 -0.187319 -0.032651 0.224710
5.69726 8.68435 9.88020 0.063838 0.304870 -0.012287
7.71134 10.19772 11.05703 -0.040312 -0.255127 -0.040223
5.24040 10.92233 11.36499 -0.117666 -0.043942 -0.176180
-----------------------------------------------------------------------------------
total drift: -0.006699 0.016033 0.000447
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.2080607501 eV
energy without entropy= -116.2196674570 energy(sigma->0) = -116.21192965
d Force = 0.3860139E-01[ 0.203E-01, 0.569E-01] d Energy = 0.3861656E-01-0.152E-04
d Force =-0.1098165E+02[-0.109E+02,-0.111E+02] d Ewald =-0.1098228E+02 0.625E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.038617 1 .order -0.038601 -0.056914 -0.020289
(g-gl).g = 0.152E+00 g.g = 0.170E+00 gl.gl = 0.137E+00
g(Force) = 0.170E+00 g(Stress)= 0.000E+00 ortho =-0.170E-03
gamma = 1.10774
trial = 0.33591
opt step = 0.52198 (harmonic = 0.52198) maximal distance =0.04213351
next E = -116.213665 (d E = -0.04422)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2008005E-02 (-0.2831823E+00)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4678243 magnetization -0.0000000
free energy = -0.116210063310E+03 energy without entropy= -0.116221669290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3536155E-02 (-0.5779058E-02)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4717797 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0114
1.0114
free energy = -0.116213599465E+03 energy without entropy= -0.116225206030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3196498E-03 (-0.2231918E-03)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4708147 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
0.9838 2.0587
free energy = -0.116213279815E+03 energy without entropy= -0.116224886292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2438095E-03 (-0.1284349E-03)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4692837 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
2.2207 1.0251 1.0251
free energy = -0.116213523625E+03 energy without entropy= -0.116225130070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2028287E-04 (-0.2286451E-04)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4697313 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
2.4559 0.7806 1.1918 1.1918
free energy = -0.116213543908E+03 energy without entropy= -0.116225150489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1340347E-04 (-0.4693153E-05)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4701641 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
2.3608 1.1056 1.1056 1.0202 1.0202
free energy = -0.116213557311E+03 energy without entropy= -0.116225163952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6728800E-05 (-0.6712697E-06)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4701641 magnetization -0.0000000
free energy = -0.116213564040E+03 energy without entropy= -0.116225170656E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8854 2 -58.5671 3 -58.8781 4 -59.5314 5 -59.4628
6 -59.5270 7 -42.0304 8 -42.1488 9 -42.0801 10 -41.7948
11 -41.8541 12 -41.8571 13 -41.7447 14 -41.7695 15 -41.8369
16 -41.8002 17 -41.8534 18 -41.8056 19 -80.3601 20 -80.2413
21 -80.2367
E-fermi : -6.0468 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 -25.4786 1.00000
2 -24.8300 1.00000
3 -24.7586 1.00000
4 -18.9937 1.00000
5 -16.9953 1.00000
6 -16.6722 1.00000
7 -16.3907 1.00000
8 -14.1496 1.00000
9 -12.9418 1.00000
10 -11.8451 1.00000
11 -11.5903 1.00000
12 -11.5103 1.00000
13 -10.9367 1.00000
14 -10.7907 1.00000
15 -10.6886 1.00000
16 -10.4845 1.00000
17 -10.3796 1.00000
18 -10.2336 1.00000
19 -9.7306 1.00000
20 -8.2812 1.00000
21 -7.6605 1.00000
22 -7.4655 1.00000
23 -6.9997 1.00000
24 -6.8840 1.00000
25 -6.7595 1.00000
26 -6.7329 1.00001
27 -6.2151 0.99999
28 -1.6689 -0.00000
29 -0.4754 0.00000
30 -0.1892 0.00000
31 -0.1317 0.00000
32 0.0557 0.00000
33 0.0735 0.00000
34 0.1169 0.00000
35 0.2272 0.00000
36 0.2733 0.00000
37 0.2970 0.00000
38 0.3161 0.00000
39 0.4319 0.00000
40 0.4577 0.00000
41 0.4600 0.00000
42 0.4675 0.00000
43 0.4907 0.00000
44 0.5118 0.00000
45 0.5562 0.00000
46 0.5888 0.00000
47 0.6425 0.00000
48 0.6585 0.00000
49 0.6872 0.00000
50 0.7121 0.00000
51 0.7316 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 -25.4786 1.00000
2 -24.8300 1.00000
3 -24.7586 1.00000
4 -18.9937 1.00000
5 -16.9953 1.00000
6 -16.6722 1.00000
7 -16.3907 1.00000
8 -14.1496 1.00000
9 -12.9418 1.00000
10 -11.8451 1.00000
11 -11.5903 1.00000
12 -11.5103 1.00000
13 -10.9367 1.00000
14 -10.7907 1.00000
15 -10.6886 1.00000
16 -10.4845 1.00000
17 -10.3796 1.00000
18 -10.2336 1.00000
19 -9.7306 1.00000
20 -8.2812 1.00000
21 -7.6605 1.00000
22 -7.4655 1.00000
23 -6.9997 1.00000
24 -6.8840 1.00000
25 -6.7595 1.00000
26 -6.7329 1.00001
27 -6.2151 0.99999
28 -1.6689 -0.00000
29 -0.4754 0.00000
30 -0.1892 0.00000
31 -0.1318 0.00000
32 0.0556 0.00000
33 0.0735 0.00000
34 0.1169 0.00000
35 0.2272 0.00000
36 0.2733 0.00000
37 0.2969 0.00000
38 0.3161 0.00000
39 0.4319 0.00000
40 0.4577 0.00000
41 0.4600 0.00000
42 0.4675 0.00000
43 0.4907 0.00000
44 0.5118 0.00000
45 0.5562 0.00000
46 0.5888 0.00000
47 0.6425 0.00000
48 0.6585 0.00000
49 0.6872 0.00000
50 0.7121 0.00000
51 0.7316 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
19.650 27.423 -0.008 0.005 -0.000 -0.015 0.009 -0.000
27.423 38.275 -0.011 0.007 -0.000 -0.020 0.013 -0.001
-0.008 -0.011 4.355 0.002 -0.000 8.125 0.004 -0.001
0.005 0.007 0.002 4.355 0.000 0.004 8.126 0.000
-0.000 -0.000 -0.000 0.000 4.357 -0.001 0.000 8.128
-0.015 -0.020 8.125 0.004 -0.001 15.168 0.007 -0.002
0.009 0.013 0.004 8.126 0.000 0.007 15.169 0.001
-0.000 -0.001 -0.001 0.000 8.128 -0.002 0.001 15.173
pseudopotential strength for first ion, spin component: 2
19.650 27.423 -0.008 0.005 -0.000 -0.015 0.009 -0.000
27.423 38.275 -0.011 0.007 -0.000 -0.020 0.013 -0.001
-0.008 -0.011 4.355 0.002 -0.000 8.125 0.004 -0.001
0.005 0.007 0.002 4.355 0.000 0.004 8.126 0.000
-0.000 -0.000 -0.000 0.000 4.357 -0.001 0.000 8.128
-0.015 -0.020 8.125 0.004 -0.001 15.168 0.007 -0.002
0.009 0.013 0.004 8.126 0.000 0.007 15.169 0.001
-0.000 -0.001 -0.001 0.000 8.128 -0.002 0.001 15.173
total augmentation occupancy for first ion, spin component: 1
11.247 -5.782 -0.471 1.347 -0.057 0.200 -0.562 0.025
-5.782 3.175 0.381 -0.953 0.042 -0.145 0.368 -0.017
-0.471 0.381 5.315 0.561 0.165 -1.674 -0.283 -0.059
1.347 -0.953 0.561 4.863 0.134 -0.282 -1.489 -0.066
-0.057 0.042 0.165 0.134 5.575 -0.059 -0.066 -1.795
0.200 -0.145 -1.674 -0.282 -0.059 0.552 0.122 0.021
-0.562 0.368 -0.283 -1.489 -0.066 0.122 0.478 0.027
0.025 -0.017 -0.059 -0.066 -1.795 0.021 0.027 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 1267.63789 2231.80695 1233.96129 77.65562 -286.62517 -262.67922
Hartree 1827.78410 2831.19124 1991.08888 40.76167 -245.02982 -221.24661
E(xc) -215.74557 -215.54323 -215.61157 0.23242 -0.10387 0.03564
Local -3654.64314 -5635.04902 -3794.58878 -115.98547 531.78913 481.62723
n-local -87.70508 -93.63694 -95.04654 -0.94775 -1.79905 -2.32506
augment 13.57048 15.44835 15.18793 0.25624 0.36241 0.59729
Kinetic 846.47168 861.68962 861.05471 -2.40334 1.62509 3.59653
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6855042 -3.1488803 -3.0099310 -0.4305910 0.2187263 -0.3942024
in kB -0.2250397 -0.4204221 -0.4018703 -0.0574903 0.0292032 -0.0526318
external PRESSURE = -0.3491107 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.647E+01 0.344E+01 0.576E+02 0.645E+01 -.101E+01 -.585E+02 0.812E-01 -.231E+01 0.739E+00 0.190E-02 -.203E-02 -.454E-03
0.224E+02 -.298E+01 0.179E+03 -.232E+02 -.509E+00 -.178E+03 0.384E+00 0.259E+01 -.875E+00 0.293E-02 0.108E-02 0.169E-02
-.714E+02 -.208E+03 0.627E+02 0.719E+02 0.209E+03 -.629E+02 -.200E+00 -.591E+00 0.187E-01 0.980E-03 -.167E-02 -.221E-02
0.106E+03 0.197E+03 -.922E+02 -.109E+03 -.200E+03 0.969E+02 0.312E+01 0.384E+01 -.461E+01 0.200E-02 -.301E-03 -.256E-02
-.240E+03 0.448E+02 0.458E+02 0.245E+03 -.457E+02 -.492E+02 -.571E+01 0.913E+00 0.304E+01 0.273E-02 -.296E-02 0.671E-03
0.221E+03 -.115E+03 -.126E+01 -.227E+03 0.118E+03 -.947E+00 0.550E+01 -.291E+01 0.202E+01 -.176E-02 -.509E-04 0.162E-02
0.206E+02 0.435E+01 0.846E+02 -.223E+02 -.531E+01 -.895E+02 0.179E+01 0.105E+01 0.511E+01 0.550E-03 -.107E-03 0.238E-03
-.142E+02 -.684E+02 0.465E+02 0.148E+02 0.727E+02 -.502E+02 -.594E+00 -.438E+01 0.355E+01 0.334E-03 -.468E-03 0.441E-03
-.338E+02 -.539E+02 -.434E+02 0.357E+02 0.550E+02 0.489E+02 -.188E+01 -.772E+00 -.543E+01 0.371E-03 -.306E-03 -.208E-03
-.229E+02 0.790E+02 -.263E+02 0.261E+02 -.833E+02 0.276E+02 -.315E+01 0.441E+01 -.137E+01 0.591E-03 -.956E-04 -.736E-03
0.316E+02 0.829E+01 -.730E+02 -.327E+02 -.529E+01 0.779E+02 0.982E+00 -.309E+01 -.471E+01 0.134E-03 -.109E-04 -.605E-03
0.716E+02 0.492E+02 0.148E+02 -.765E+02 -.511E+02 -.168E+02 0.491E+01 0.192E+01 0.203E+01 0.309E-03 -.731E-04 -.343E-03
-.560E+02 0.671E+02 0.577E+00 0.578E+02 -.723E+02 -.126E+00 -.187E+01 0.525E+01 -.229E+00 0.264E-03 -.236E-03 -.763E-04
-.372E+02 -.224E+01 0.714E+02 0.365E+02 0.338E+01 -.768E+02 0.896E+00 -.117E+01 0.535E+01 0.525E-03 -.619E-03 0.160E-03
-.801E+02 -.359E+02 -.181E+02 0.844E+02 0.396E+02 0.201E+02 -.407E+01 -.365E+01 -.176E+01 0.399E-03 -.676E-03 -.116E-03
0.841E+02 0.228E+02 -.320E+01 -.882E+02 -.261E+02 0.335E+01 0.424E+01 0.349E+01 -.145E-01 -.152E-03 0.235E-03 0.325E-03
0.424E+02 -.690E+02 -.387E+02 -.437E+02 0.736E+02 0.418E+02 0.115E+01 -.468E+01 -.302E+01 -.456E-03 -.190E-04 0.609E-04
0.359E+02 -.411E+02 0.589E+02 -.352E+02 0.428E+02 -.639E+02 -.855E+00 -.169E+01 0.518E+01 -.190E-03 0.541E-04 0.444E-03
0.246E+02 0.195E+03 0.205E+03 -.191E+02 -.203E+03 -.239E+03 -.541E+01 0.839E+01 0.337E+02 -.279E-03 0.158E-02 -.146E-03
-.154E+03 0.445E+01 -.233E+03 0.151E+03 0.191E+01 0.269E+03 0.260E+01 -.661E+01 -.363E+02 0.155E-02 -.710E-02 -.291E-02
0.649E+02 -.782E+02 -.265E+03 -.533E+02 0.783E+02 0.300E+03 -.119E+02 -.804E-01 -.355E+02 0.472E-03 -.970E-03 -.366E-02
-----------------------------------------------------------------------------------------------
0.993E+01 0.100E+00 0.331E+02 0.568E-13 -.426E-13 0.568E-13 -.995E+01 -.705E-01 -.331E+02 0.132E-01 -.147E-01 -.838E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25559 10.20200 10.27237 0.057636 0.117687 -0.084004
6.43606 11.35514 8.79039 -0.395504 -0.895755 -0.116494
6.96438 12.53197 9.12132 0.225549 0.470961 -0.143723
5.04022 7.88619 10.86978 0.118003 -0.021584 0.020498
8.89037 9.98424 10.28655 -0.074833 -0.069551 -0.382667
4.05494 11.51750 10.82740 0.051317 -0.012592 -0.184815
6.07827 11.15125 7.76841 0.083727 0.089732 0.220118
7.08051 13.37633 8.43506 0.012715 -0.043521 -0.078811
7.31712 12.68444 10.14194 0.058768 0.230292 0.116881
5.66644 7.01831 11.13571 0.046859 0.069875 -0.070091
4.85429 8.48240 11.77342 -0.132476 -0.094480 0.158415
4.08469 7.51713 10.47204 -0.039816 0.017672 -0.060938
9.25459 8.94521 10.34215 -0.056262 0.009935 0.222439
8.69756 10.21033 9.22198 0.152318 -0.034146 0.008596
9.66513 10.67582 10.62752 0.198031 0.052641 0.188184
3.20309 10.80901 10.83560 0.121141 0.133712 0.140153
3.82664 12.41646 11.41359 -0.152336 -0.036347 0.131997
4.23097 11.84188 9.78173 -0.202799 -0.015257 0.161044
5.68827 8.69358 9.87595 0.109902 0.297470 -0.141605
7.70792 10.19337 11.06071 0.011919 -0.260657 -0.006765
5.24475 10.92278 11.36737 -0.193858 -0.006086 -0.098411
-----------------------------------------------------------------------------------
total drift: -0.007279 0.014873 -0.015199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.2135640400 eV
energy without entropy= -116.2251706558 energy(sigma->0) = -116.21743291
d Force = 0.5439059E-02[-0.361E-03, 0.112E-01] d Energy = 0.5503290E-02-0.642E-04
d Force =-0.5970792E+01[-0.593E+01,-0.601E+01] d Ewald =-0.5970898E+01 0.107E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1542486E-01 (-0.8073484E+00)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4716478 magnetization 0.0000000
free energy = -0.116228982174E+03 energy without entropy= -0.116240585544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1134500E-01 (-0.1644934E-01)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4770824 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9742
0.9742
free energy = -0.116240327176E+03 energy without entropy= -0.116251931429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1013121E-02 (-0.4859794E-03)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4754003 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5881
0.9665 2.2096
free energy = -0.116239314055E+03 energy without entropy= -0.116250918567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6156893E-03 (-0.4587681E-03)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4729920 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
2.1965 0.9808 0.9808
free energy = -0.116239929745E+03 energy without entropy= -0.116251534420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.1194835E-04 (-0.8764227E-04)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4737152 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
2.4160 1.1783 1.1783 0.7707
free energy = -0.116239917796E+03 energy without entropy= -0.116251522576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2103912E-04 (-0.2476875E-04)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4746138 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
2.3437 1.0229 1.0229 0.9576 0.9576
free energy = -0.116239938835E+03 energy without entropy= -0.116251543676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1846185E-05 (-0.2938649E-05)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4746138 magnetization -0.0000000
free energy = -0.116239940682E+03 energy without entropy= -0.116251545498E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8497 2 -58.5629 3 -58.8897 4 -59.5297 5 -59.4568
6 -59.4964 7 -42.0760 8 -42.2758 9 -42.0591 10 -41.7964
11 -41.8385 12 -41.8325 13 -41.7689 14 -41.8671 15 -41.8175
16 -41.8318 17 -41.8316 18 -41.8758 19 -80.3697 20 -80.2343
21 -80.2218
E-fermi : -6.0418 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 -25.5008 1.00000
2 -24.8361 1.00000
3 -24.7729 1.00000
4 -18.9635 1.00000
5 -17.0136 1.00000
6 -16.6823 1.00000
7 -16.4126 1.00000
8 -14.2132 1.00000
9 -12.9503 1.00000
10 -11.8652 1.00000
11 -11.6063 1.00000
12 -11.5198 1.00000
13 -10.9629 1.00000
14 -10.8031 1.00000
15 -10.6804 1.00000
16 -10.4960 1.00000
17 -10.3942 1.00000
18 -10.2328 1.00000
19 -9.7067 1.00000
20 -8.3145 1.00000
21 -7.6711 1.00000
22 -7.4720 1.00000
23 -6.9862 1.00000
24 -6.8915 1.00000
25 -6.7793 1.00000
26 -6.7279 1.00001
27 -6.2102 0.99999
28 -1.7201 -0.00000
29 -0.4782 0.00000
30 -0.1937 0.00000
31 -0.1368 0.00000
32 0.0578 0.00000
33 0.0709 0.00000
34 0.1154 0.00000
35 0.2399 0.00000
36 0.2764 0.00000
37 0.2969 0.00000
38 0.3130 0.00000
39 0.4308 0.00000
40 0.4510 0.00000
41 0.4568 0.00000
42 0.4689 0.00000
43 0.4891 0.00000
44 0.5088 0.00000
45 0.5547 0.00000
46 0.5861 0.00000
47 0.6466 0.00000
48 0.6617 0.00000
49 0.6934 0.00000
50 0.7201 0.00000
51 0.7318 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 -25.5008 1.00000
2 -24.8361 1.00000
3 -24.7729 1.00000
4 -18.9635 1.00000
5 -17.0136 1.00000
6 -16.6823 1.00000
7 -16.4126 1.00000
8 -14.2132 1.00000
9 -12.9503 1.00000
10 -11.8652 1.00000
11 -11.6063 1.00000
12 -11.5198 1.00000
13 -10.9629 1.00000
14 -10.8031 1.00000
15 -10.6804 1.00000
16 -10.4960 1.00000
17 -10.3942 1.00000
18 -10.2328 1.00000
19 -9.7067 1.00000
20 -8.3145 1.00000
21 -7.6711 1.00000
22 -7.4720 1.00000
23 -6.9862 1.00000
24 -6.8915 1.00000
25 -6.7793 1.00000
26 -6.7279 1.00001
27 -6.2102 0.99999
28 -1.7201 -0.00000
29 -0.4782 0.00000
30 -0.1937 0.00000
31 -0.1368 0.00000
32 0.0578 0.00000
33 0.0709 0.00000
34 0.1154 0.00000
35 0.2399 0.00000
36 0.2764 0.00000
37 0.2969 0.00000
38 0.3130 0.00000
39 0.4308 0.00000
40 0.4510 0.00000
41 0.4568 0.00000
42 0.4689 0.00000
43 0.4891 0.00000
44 0.5087 0.00000
45 0.5546 0.00000
46 0.5861 0.00000
47 0.6466 0.00000
48 0.6617 0.00000
49 0.6934 0.00000
50 0.7200 0.00000
51 0.7318 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
19.648 27.420 -0.008 0.005 0.000 -0.014 0.009 0.000
27.420 38.271 -0.011 0.007 0.000 -0.020 0.013 0.000
-0.008 -0.011 4.356 0.002 -0.000 8.126 0.004 -0.001
0.005 0.007 0.002 4.356 0.000 0.004 8.126 0.000
0.000 0.000 -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
0.009 0.013 0.004 8.126 0.000 0.007 15.170 0.001
0.000 0.000 -0.001 0.000 8.128 -0.001 0.001 15.174
pseudopotential strength for first ion, spin component: 2
19.648 27.420 -0.008 0.005 0.000 -0.014 0.009 0.000
27.420 38.271 -0.011 0.007 0.000 -0.020 0.013 0.000
-0.008 -0.011 4.356 0.002 -0.000 8.126 0.004 -0.001
0.005 0.007 0.002 4.356 0.000 0.004 8.126 0.000
0.000 0.000 -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
0.009 0.013 0.004 8.126 0.000 0.007 15.170 0.001
0.000 0.000 -0.001 0.000 8.128 -0.001 0.001 15.174
total augmentation occupancy for first ion, spin component: 1
11.439 -5.894 -0.518 1.318 -0.105 0.220 -0.553 0.045
-5.894 3.237 0.411 -0.935 0.072 -0.158 0.364 -0.029
-0.518 0.411 5.387 0.565 0.175 -1.700 -0.285 -0.063
1.318 -0.935 0.565 4.964 0.148 -0.284 -1.526 -0.072
-0.105 0.072 0.175 0.148 5.639 -0.063 -0.072 -1.819
0.220 -0.158 -1.700 -0.284 -0.063 0.562 0.124 0.023
-0.553 0.364 -0.285 -1.526 -0.072 0.124 0.491 0.030
0.045 -0.029 -0.063 -0.072 -1.819 0.023 0.030 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 1268.59706 2230.47741 1241.25420 77.22461 -289.36951 -260.41788
Hartree 1829.10328 2830.73936 1996.80246 40.35349 -244.24840 -219.19975
E(xc) -215.88837 -215.69761 -215.76541 0.23354 -0.11399 0.03379
Local -3656.96567 -5633.43303 -3807.20316 -115.24687 532.73409 477.28273
n-local -87.83304 -93.76029 -95.25819 -0.94570 -1.78695 -2.29184
augment 13.58107 15.46541 15.20420 0.25255 0.38620 0.58398
Kinetic 846.93265 862.48749 862.17141 -2.42299 2.24779 3.57439
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5288643 -2.7771150 -1.8503414 -0.5513681 -0.1507714 -0.4345790
in kB -0.2041260 -0.3707859 -0.2470479 -0.0736158 -0.0201302 -0.0580227
external PRESSURE = -0.2739866 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.856E+01 0.106E+01 0.569E+02 0.840E+01 0.128E+01 -.578E+02 0.227E+00 -.216E+01 0.825E+00 0.411E-02 -.249E-02 -.306E-02
0.218E+02 -.468E+01 0.176E+03 -.225E+02 0.152E+01 -.175E+03 0.609E+00 0.286E+01 -.984E+00 0.265E-02 -.180E-02 -.531E-02
-.716E+02 -.205E+03 0.640E+02 0.719E+02 0.206E+03 -.640E+02 -.292E+00 -.769E+00 0.248E+00 0.488E-02 0.600E-02 -.112E-01
0.105E+03 0.199E+03 -.910E+02 -.108E+03 -.203E+03 0.957E+02 0.298E+01 0.393E+01 -.458E+01 0.460E-02 -.264E-02 -.322E-02
-.239E+03 0.444E+02 0.454E+02 0.245E+03 -.453E+02 -.487E+02 -.563E+01 0.936E+00 0.326E+01 0.221E-02 -.543E-02 -.143E-02
0.222E+03 -.116E+03 -.252E+01 -.227E+03 0.118E+03 0.454E+00 0.550E+01 -.283E+01 0.214E+01 -.186E-03 -.973E-03 -.570E-04
0.204E+02 0.454E+01 0.851E+02 -.222E+02 -.560E+01 -.903E+02 0.178E+01 0.107E+01 0.521E+01 0.142E-02 0.496E-03 0.104E-03
-.140E+02 -.683E+02 0.476E+02 0.147E+02 0.731E+02 -.518E+02 -.588E+00 -.450E+01 0.373E+01 0.911E-03 -.220E-03 -.132E-03
-.335E+02 -.543E+02 -.430E+02 0.354E+02 0.554E+02 0.484E+02 -.185E+01 -.876E+00 -.537E+01 0.128E-02 0.715E-03 -.732E-03
-.234E+02 0.790E+02 -.259E+02 0.266E+02 -.834E+02 0.272E+02 -.318E+01 0.440E+01 -.137E+01 0.101E-02 -.715E-03 -.838E-03
0.318E+02 0.886E+01 -.731E+02 -.329E+02 -.589E+01 0.781E+02 0.100E+01 -.306E+01 -.472E+01 0.444E-03 -.294E-03 -.324E-03
0.714E+02 0.496E+02 0.141E+02 -.763E+02 -.515E+02 -.162E+02 0.490E+01 0.195E+01 0.193E+01 0.276E-03 -.821E-03 -.599E-03
-.562E+02 0.672E+02 -.906E-01 0.581E+02 -.725E+02 0.554E+00 -.190E+01 0.528E+01 -.308E+00 0.130E-03 -.213E-03 -.373E-03
-.373E+02 -.271E+01 0.716E+02 0.365E+02 0.393E+01 -.774E+02 0.937E+00 -.125E+01 0.549E+01 0.504E-03 -.710E-03 -.313E-03
-.800E+02 -.357E+02 -.184E+02 0.842E+02 0.393E+02 0.203E+02 -.405E+01 -.360E+01 -.178E+01 0.707E-03 -.602E-03 -.417E-03
0.845E+02 0.229E+02 -.375E+01 -.888E+02 -.264E+02 0.392E+01 0.430E+01 0.354E+01 -.517E-01 0.328E-03 0.458E-03 0.192E-03
0.427E+02 -.689E+02 -.389E+02 -.440E+02 0.735E+02 0.420E+02 0.118E+01 -.466E+01 -.301E+01 -.200E-03 -.696E-04 -.322E-03
0.360E+02 -.416E+02 0.592E+02 -.353E+02 0.434E+02 -.646E+02 -.876E+00 -.174E+01 0.531E+01 0.372E-03 0.658E-04 0.120E-03
0.285E+02 0.194E+03 0.208E+03 -.237E+02 -.202E+03 -.242E+03 -.472E+01 0.769E+01 0.340E+02 0.620E-03 0.113E-01 -.322E-02
-.154E+03 0.600E+01 -.234E+03 0.152E+03 -.149E+00 0.270E+03 0.258E+01 -.606E+01 -.364E+02 0.132E-02 -.167E-01 -.361E-02
0.635E+02 -.797E+02 -.266E+03 -.517E+02 0.797E+02 0.302E+03 -.121E+02 -.319E-01 -.355E+02 0.241E-02 -.200E-02 -.840E-02
-----------------------------------------------------------------------------------------------
0.909E+01 -.757E-01 0.320E+02 0.426E-13 0.853E-13 -.568E-13 -.912E+01 0.117E+00 -.320E+02 0.298E-01 -.167E-01 -.431E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25574 10.20722 10.27307 0.074265 0.165870 -0.006121
6.43214 11.34929 8.79375 -0.069060 -0.301991 0.025933
6.96769 12.53897 9.10241 -0.005834 -0.242190 0.200090
5.04497 7.89199 10.85592 -0.010527 -0.038493 0.096890
8.88778 9.97755 10.29080 -0.014458 -0.022161 -0.010426
4.05625 11.51287 10.83474 0.064416 0.069374 0.071230
6.08226 11.14448 7.77615 -0.005875 0.009924 0.036727
7.07727 13.36460 8.41306 0.055769 0.260347 -0.380893
7.31841 12.71201 10.12340 0.038073 0.185517 0.034515
5.67729 7.02816 11.11903 0.072927 0.066581 -0.091285
4.85552 8.48201 11.76273 -0.113801 -0.092370 0.181278
4.08492 7.51462 10.47097 0.033181 0.042131 -0.094789
9.25374 8.94232 10.35794 -0.044287 -0.060670 0.155283
8.69437 10.20857 9.23728 0.130016 -0.018582 -0.266883
9.66512 10.66697 10.63742 0.130776 0.040741 0.166187
3.20905 10.80768 10.84908 -0.001816 0.005369 0.117260
3.82252 12.41029 11.42198 -0.127469 -0.031417 0.134896
4.22971 11.83712 9.79886 -0.183729 0.066574 -0.124642
5.67623 8.71332 9.86678 0.070732 0.096617 -0.229295
7.70278 10.18190 11.06631 0.087773 -0.222017 -0.023234
5.24805 10.92338 11.36931 -0.181075 0.020846 0.007280
-----------------------------------------------------------------------------------
total drift: -0.005332 0.024732 -0.006499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.2399406817 eV
energy without entropy= -116.2515454985 energy(sigma->0) = -116.24380895
d Force = 0.2624292E-01[ 0.123E-01, 0.401E-01] d Energy = 0.2637664E-01-0.134E-03
d Force =-0.6922710E+01[-0.681E+01,-0.704E+01] d Ewald =-0.6922747E+01 0.371E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026377 1 .order -0.026243 -0.040149 -0.012337
(g-gl).g = 0.132E+00 g.g = 0.109E+00 gl.gl = 0.170E+00
g(Force) = 0.109E+00 g(Stress)= 0.000E+00 ortho =-0.194E-02
gamma = 0.77796
trial = 0.37312
opt step = 0.53209 (harmonic = 0.53862) maximal distance =0.03932373
next E = -116.242579 (d E = -0.02901)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7819451E-03 (-0.1469485E+00)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4749855 magnetization -0.0000000
free energy = -0.116240720781E+03 energy without entropy= -0.116252324622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1955454E-02 (-0.2953240E-02)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4770070 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0044
1.0044
free energy = -0.116242676235E+03 energy without entropy= -0.116254280412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1394703E-03 (-0.8622270E-04)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4764427 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
0.9709 2.2400
free energy = -0.116242536765E+03 energy without entropy= -0.116254141118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1378581E-03 (-0.7832324E-04)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4755259 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
2.2241 0.9729 0.9729
free energy = -0.116242674623E+03 energy without entropy= -0.116254279086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3799661E-05 (-0.1489788E-04)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4757727 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
2.4311 1.1872 1.1872 0.7770
free energy = -0.116242678422E+03 energy without entropy= -0.116254282901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9924365E-05 (-0.4626789E-05)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4757727 magnetization 0.0000000
free energy = -0.116242688347E+03 energy without entropy= -0.116254292839E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8342 2 -58.5612 3 -58.8952 4 -59.5277 5 -59.4545
6 -59.4825 7 -42.0962 8 -42.3328 9 -42.0492 10 -41.7965
11 -41.8310 12 -41.8209 13 -41.7796 14 -41.9100 15 -41.8091
16 -41.8436 17 -41.8202 18 -41.9046 19 -80.3769 20 -80.2315
21 -80.2155
E-fermi : -6.0395 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 -25.5103 1.00000
2 -24.8398 1.00000
3 -24.7770 1.00000
4 -18.9501 1.00000
5 -17.0208 1.00000
6 -16.6859 1.00000
7 -16.4213 1.00000
8 -14.2406 1.00000
9 -12.9536 1.00000
10 -11.8735 1.00000
11 -11.6128 1.00000
12 -11.5234 1.00000
13 -10.9732 1.00000
14 -10.8091 1.00000
15 -10.6763 1.00000
16 -10.5002 1.00000
17 -10.3985 1.00000
18 -10.2313 1.00000
19 -9.6953 1.00000
20 -8.3300 1.00000
21 -7.6743 1.00000
22 -7.4748 1.00000
23 -6.9805 1.00000
24 -6.8950 1.00000
25 -6.7863 1.00000
26 -6.7252 1.00001
27 -6.2079 0.99999
28 -1.7425 -0.00000
29 -0.4759 0.00000
30 -0.1921 0.00000
31 -0.1316 0.00000
32 0.0602 0.00000
33 0.0730 0.00000
34 0.1190 0.00000
35 0.2458 0.00000
36 0.2805 0.00000
37 0.2983 0.00000
38 0.3155 0.00000
39 0.4330 0.00000
40 0.4534 0.00000
41 0.4577 0.00000
42 0.4706 0.00000
43 0.4908 0.00000
44 0.5110 0.00000
45 0.5548 0.00000
46 0.5889 0.00000
47 0.6488 0.00000
48 0.6632 0.00000
49 0.6958 0.00000
50 0.7218 0.00000
51 0.7321 0.00000
52 0.7894 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5103 1.00000
2 -24.8398 1.00000
3 -24.7770 1.00000
4 -18.9501 1.00000
5 -17.0208 1.00000
6 -16.6859 1.00000
7 -16.4213 1.00000
8 -14.2406 1.00000
9 -12.9536 1.00000
10 -11.8735 1.00000
11 -11.6128 1.00000
12 -11.5234 1.00000
13 -10.9732 1.00000
14 -10.8091 1.00000
15 -10.6763 1.00000
16 -10.5002 1.00000
17 -10.3985 1.00000
18 -10.2313 1.00000
19 -9.6953 1.00000
20 -8.3300 1.00000
21 -7.6743 1.00000
22 -7.4748 1.00000
23 -6.9805 1.00000
24 -6.8950 1.00000
25 -6.7863 1.00000
26 -6.7252 1.00001
27 -6.2079 0.99999
28 -1.7425 -0.00000
29 -0.4759 0.00000
30 -0.1921 0.00000
31 -0.1316 0.00000
32 0.0602 0.00000
33 0.0730 0.00000
34 0.1190 0.00000
35 0.2458 0.00000
36 0.2805 0.00000
37 0.2983 0.00000
38 0.3155 0.00000
39 0.4330 0.00000
40 0.4534 0.00000
41 0.4577 0.00000
42 0.4705 0.00000
43 0.4908 0.00000
44 0.5110 0.00000
45 0.5548 0.00000
46 0.5889 0.00000
47 0.6488 0.00000
48 0.6631 0.00000
49 0.6958 0.00000
50 0.7218 0.00000
51 0.7321 0.00000
52 0.7894 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.008 0.005 0.000 -0.014 0.009 0.000
27.419 38.269 -0.011 0.007 0.000 -0.020 0.013 0.000
-0.008 -0.011 4.356 0.002 -0.000 8.126 0.004 -0.001
0.005 0.007 0.002 4.356 0.000 0.004 8.127 0.000
0.000 0.000 -0.000 0.000 4.357 -0.001 0.000 8.129
-0.014 -0.020 8.126 0.004 -0.001 15.170 0.007 -0.001
0.009 0.013 0.004 8.127 0.000 0.007 15.171 0.001
0.000 0.000 -0.001 0.000 8.129 -0.001 0.001 15.174
pseudopotential strength for first ion, spin component: 2
19.647 27.419 -0.008 0.005 0.000 -0.014 0.009 0.000
27.419 38.269 -0.011 0.007 0.000 -0.020 0.013 0.000
-0.008 -0.011 4.356 0.002 -0.000 8.126 0.004 -0.001
0.005 0.007 0.002 4.356 0.000 0.004 8.127 0.000
0.000 0.000 -0.000 0.000 4.357 -0.001 0.000 8.129
-0.014 -0.020 8.126 0.004 -0.001 15.170 0.007 -0.001
0.009 0.013 0.004 8.127 0.000 0.007 15.171 0.001
0.000 0.000 -0.001 0.000 8.129 -0.001 0.001 15.174
total augmentation occupancy for first ion, spin component: 1
11.518 -5.940 -0.535 1.306 -0.126 0.228 -0.550 0.053
-5.940 3.262 0.422 -0.928 0.084 -0.163 0.362 -0.034
-0.535 0.422 5.417 0.566 0.179 -1.710 -0.286 -0.065
1.306 -0.928 0.566 5.007 0.154 -0.285 -1.542 -0.074
-0.126 0.084 0.179 0.154 5.666 -0.065 -0.075 -1.829
0.228 -0.163 -1.710 -0.285 -0.065 0.565 0.124 0.023
-0.550 0.362 -0.286 -1.542 -0.075 0.124 0.497 0.031
0.053 -0.034 -0.065 -0.074 -1.829 0.023 0.031 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 1268.97026 2229.82133 1244.41748 76.94943 -290.53617 -259.43625
Hartree 1829.64358 2830.51000 1999.25106 40.13947 -243.91290 -218.32093
E(xc) -215.94629 -215.76035 -215.82831 0.23386 -0.11824 0.03295
Local -3657.89230 -5632.61572 -3812.62639 -114.80830 533.12780 475.41064
n-local -87.88930 -93.81330 -95.34320 -0.94903 -1.78854 -2.27667
augment 13.58726 15.47313 15.21217 0.25149 0.39666 0.57824
Kinetic 847.13343 862.83337 862.65177 -2.42457 2.51639 3.56695
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4492135 -2.6073998 -1.3212601 -0.6076450 -0.3150116 -0.4450553
in kB -0.1934914 -0.3481264 -0.1764078 -0.0811296 -0.0420587 -0.0594215
external PRESSURE = -0.2393419 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.947E+01 0.532E-01 0.566E+02 0.925E+01 0.224E+01 -.575E+02 0.290E+00 -.211E+01 0.866E+00 0.362E-02 0.138E-02 -.195E-02
0.215E+02 -.545E+01 0.175E+03 -.221E+02 0.242E+01 -.174E+03 0.707E+00 0.298E+01 -.103E+01 0.132E-02 -.169E-02 -.280E-02
-.716E+02 -.204E+03 0.645E+02 0.718E+02 0.204E+03 -.644E+02 -.329E+00 -.844E+00 0.346E+00 0.277E-02 0.298E-02 -.689E-02
0.105E+03 0.200E+03 -.904E+02 -.108E+03 -.204E+03 0.951E+02 0.291E+01 0.397E+01 -.456E+01 -.329E-03 -.484E-02 0.338E-02
-.239E+03 0.442E+02 0.452E+02 0.245E+03 -.451E+02 -.484E+02 -.559E+01 0.948E+00 0.335E+01 0.214E-02 -.330E-02 -.132E-02
0.222E+03 -.116E+03 -.307E+01 -.228E+03 0.119E+03 0.106E+01 0.551E+01 -.279E+01 0.219E+01 -.149E-02 0.188E-04 -.106E-02
0.203E+02 0.462E+01 0.853E+02 -.222E+02 -.572E+01 -.906E+02 0.178E+01 0.108E+01 0.525E+01 0.930E-03 0.336E-03 0.245E-03
-.139E+02 -.683E+02 0.481E+02 0.146E+02 0.733E+02 -.525E+02 -.585E+00 -.455E+01 0.381E+01 0.573E-03 -.706E-04 -.367E-03
-.334E+02 -.544E+02 -.428E+02 0.353E+02 0.555E+02 0.481E+02 -.183E+01 -.919E+00 -.535E+01 0.797E-03 0.494E-03 -.475E-03
-.236E+02 0.790E+02 -.258E+02 0.269E+02 -.834E+02 0.270E+02 -.319E+01 0.439E+01 -.136E+01 0.300E-03 -.517E-03 -.168E-03
0.318E+02 0.911E+01 -.732E+02 -.330E+02 -.615E+01 0.781E+02 0.101E+01 -.304E+01 -.473E+01 0.153E-03 -.516E-03 -.104E-03
0.713E+02 0.498E+02 0.139E+02 -.762E+02 -.517E+02 -.159E+02 0.489E+01 0.196E+01 0.189E+01 0.687E-04 -.703E-03 0.137E-03
-.563E+02 0.672E+02 -.376E+00 0.582E+02 -.726E+02 0.846E+00 -.191E+01 0.529E+01 -.342E+00 0.199E-03 -.131E-03 -.161E-03
-.373E+02 -.291E+01 0.717E+02 0.365E+02 0.418E+01 -.776E+02 0.955E+00 -.128E+01 0.554E+01 0.332E-03 -.387E-03 -.166E-03
-.800E+02 -.356E+02 -.185E+02 0.841E+02 0.392E+02 0.205E+02 -.404E+01 -.358E+01 -.178E+01 0.513E-03 -.401E-03 -.223E-03
0.846E+02 0.230E+02 -.399E+01 -.890E+02 -.266E+02 0.416E+01 0.433E+01 0.356E+01 -.679E-01 0.105E-03 0.235E-03 0.128E-03
0.428E+02 -.688E+02 -.389E+02 -.441E+02 0.735E+02 0.421E+02 0.119E+01 -.465E+01 -.301E+01 -.242E-03 0.554E-04 -.169E-03
0.360E+02 -.418E+02 0.593E+02 -.353E+02 0.437E+02 -.649E+02 -.885E+00 -.177E+01 0.536E+01 0.289E-03 0.442E-04 -.500E-04
0.301E+02 0.193E+03 0.209E+03 -.256E+02 -.201E+03 -.243E+03 -.441E+01 0.738E+01 0.341E+02 -.135E-02 0.128E-01 0.784E-03
-.155E+03 0.667E+01 -.234E+03 0.152E+03 -.104E+01 0.270E+03 0.257E+01 -.582E+01 -.365E+02 -.400E-03 -.106E-01 -.239E-02
0.629E+02 -.803E+02 -.267E+03 -.510E+02 0.803E+02 0.302E+03 -.121E+02 -.123E-01 -.355E+02 0.345E-02 -.225E-02 -.648E-02
-----------------------------------------------------------------------------------------------
0.873E+01 -.155E+00 0.315E+02 -.497E-13 -.426E-13 -.227E-12 -.875E+01 0.186E+00 -.315E+02 0.137E-01 -.711E-02 -.201E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25581 10.20944 10.27337 0.079425 0.179179 0.030440
6.43047 11.34680 8.79518 0.071244 -0.046956 0.080824
6.96910 12.54196 9.09435 -0.101158 -0.546246 0.360158
5.04699 7.89446 10.85001 -0.066437 -0.045124 0.127811
8.88667 9.97470 10.29261 0.010981 -0.002885 0.154108
4.05680 11.51090 10.83787 0.071191 0.103108 0.184632
6.08396 11.14159 7.77945 -0.044009 -0.024368 -0.042022
7.07589 13.35960 8.40369 0.073695 0.393715 -0.516260
7.31897 12.72376 10.11550 0.028442 0.166294 -0.002769
5.68191 7.03236 11.11193 0.083783 0.066142 -0.100418
4.85604 8.48185 11.75818 -0.105365 -0.091038 0.190849
4.08502 7.51355 10.47051 0.065538 0.053750 -0.109243
9.25339 8.94109 10.36467 -0.039836 -0.089460 0.127394
8.69301 10.20782 9.24379 0.119536 -0.010096 -0.387754
9.66511 10.66320 10.64164 0.102156 0.035988 0.157157
3.21159 10.80712 10.85482 -0.054418 -0.049503 0.108657
3.82076 12.40766 11.42555 -0.116683 -0.029829 0.136412
4.22917 11.83509 9.80615 -0.175454 0.103122 -0.250029
5.67110 8.72174 9.86287 0.054192 0.008162 -0.270478
7.70060 10.17701 11.06870 0.119318 -0.206371 -0.030957
5.24945 10.92363 11.37014 -0.176140 0.032416 0.051485
-----------------------------------------------------------------------------------
total drift: -0.000758 0.024138 -0.015298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.2426883469 eV
energy without entropy= -116.2542928395 energy(sigma->0) = -116.24655651
d Force = 0.2689120E-02[ 0.122E-03, 0.526E-02] d Energy = 0.2747665E-02-0.585E-04
d Force =-0.2880381E+01[-0.286E+01,-0.290E+01] d Ewald =-0.2880383E+01 0.183E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1557986E-01 (-0.6209210E+00)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4741936 magnetization 0.0000000
free energy = -0.116258258287E+03 energy without entropy= -0.116269862415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8589599E-02 (-0.1293169E-01)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4789431 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9733
0.9733
free energy = -0.116266847886E+03 energy without entropy= -0.116278452658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.4575873E-03 (-0.3872787E-03)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4775419 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
0.9733 2.1181
free energy = -0.116266390299E+03 energy without entropy= -0.116277995193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5104118E-03 (-0.3040176E-03)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4754822 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
2.2841 0.9100 0.9100
free energy = -0.116266900710E+03 energy without entropy= -0.116278505733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2420730E-04 (-0.5695534E-04)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4760286 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
2.4076 1.0563 1.0563 0.7844
free energy = -0.116266924918E+03 energy without entropy= -0.116278530103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2419435E-05 (-0.1475334E-04)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4767841 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
2.3786 0.9233 0.9233 1.0112 1.0112
free energy = -0.116266927337E+03 energy without entropy= -0.116278532547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6566061E-05 (-0.1209155E-05)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4767841 magnetization -0.0000000
free energy = -0.116266933903E+03 energy without entropy= -0.116278539099E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8183 2 -58.5615 3 -58.9313 4 -59.5230 5 -59.4659
6 -59.4665 7 -42.1300 8 -42.2042 9 -42.0815 10 -41.8097
11 -41.8245 12 -41.8142 13 -41.7811 14 -41.9050 15 -41.7779
16 -41.8235 17 -41.8151 18 -41.8979 19 -80.3447 20 -80.2450
21 -80.2200
E-fermi : -6.0304 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 -25.5161 1.00000
2 -24.8446 1.00000
3 -24.7856 1.00000
4 -18.9693 1.00000
5 -17.0170 1.00000
6 -16.6815 1.00000
7 -16.4127 1.00000
8 -14.2478 1.00000
9 -12.9620 1.00000
10 -11.8447 1.00000
11 -11.6259 1.00000
12 -11.5276 1.00000
13 -10.9645 1.00000
14 -10.8007 1.00000
15 -10.6745 1.00000
16 -10.4947 1.00000
17 -10.3817 1.00000
18 -10.2556 1.00000
19 -9.7196 1.00000
20 -8.3253 1.00000
21 -7.6725 1.00000
22 -7.4687 1.00000
23 -6.9953 1.00000
24 -6.9168 1.00000
25 -6.7887 1.00000
26 -6.7119 1.00001
27 -6.1988 0.99999
28 -1.7564 -0.00000
29 -0.4726 0.00000
30 -0.1896 0.00000
31 -0.1215 0.00000
32 0.0607 0.00000
33 0.0731 0.00000
34 0.1192 0.00000
35 0.2558 0.00000
36 0.2769 0.00000
37 0.2954 0.00000
38 0.3189 0.00000
39 0.4268 0.00000
40 0.4496 0.00000
41 0.4578 0.00000
42 0.4738 0.00000
43 0.4914 0.00000
44 0.5101 0.00000
45 0.5511 0.00000
46 0.5855 0.00000
47 0.6492 0.00000
48 0.6671 0.00000
49 0.6908 0.00000
50 0.7214 0.00000
51 0.7322 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 -25.5161 1.00000
2 -24.8446 1.00000
3 -24.7856 1.00000
4 -18.9693 1.00000
5 -17.0170 1.00000
6 -16.6815 1.00000
7 -16.4127 1.00000
8 -14.2478 1.00000
9 -12.9620 1.00000
10 -11.8447 1.00000
11 -11.6259 1.00000
12 -11.5276 1.00000
13 -10.9645 1.00000
14 -10.8007 1.00000
15 -10.6745 1.00000
16 -10.4947 1.00000
17 -10.3817 1.00000
18 -10.2556 1.00000
19 -9.7196 1.00000
20 -8.3253 1.00000
21 -7.6725 1.00000
22 -7.4687 1.00000
23 -6.9953 1.00000
24 -6.9168 1.00000
25 -6.7887 1.00000
26 -6.7119 1.00001
27 -6.1988 0.99999
28 -1.7564 -0.00000
29 -0.4726 0.00000
30 -0.1896 0.00000
31 -0.1215 0.00000
32 0.0607 0.00000
33 0.0731 0.00000
34 0.1192 0.00000
35 0.2558 0.00000
36 0.2769 0.00000
37 0.2954 0.00000
38 0.3189 0.00000
39 0.4268 0.00000
40 0.4496 0.00000
41 0.4578 0.00000
42 0.4738 0.00000
43 0.4914 0.00000
44 0.5101 0.00000
45 0.5511 0.00000
46 0.5855 0.00000
47 0.6492 0.00000
48 0.6671 0.00000
49 0.6908 0.00000
50 0.7214 0.00000
51 0.7322 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
19.647 27.418 -0.007 0.005 0.001 -0.013 0.010 0.001
27.418 38.268 -0.010 0.007 0.001 -0.018 0.014 0.001
-0.007 -0.010 4.356 0.002 -0.000 8.127 0.003 -0.001
0.005 0.007 0.002 4.357 0.000 0.003 8.127 0.000
0.001 0.001 -0.000 0.000 4.357 -0.001 0.000 8.129
-0.013 -0.018 8.127 0.003 -0.001 15.171 0.006 -0.001
0.010 0.014 0.003 8.127 0.000 0.006 15.172 0.001
0.001 0.001 -0.001 0.000 8.129 -0.001 0.001 15.175
pseudopotential strength for first ion, spin component: 2
19.647 27.418 -0.007 0.005 0.001 -0.013 0.010 0.001
27.418 38.268 -0.010 0.007 0.001 -0.018 0.014 0.001
-0.007 -0.010 4.356 0.002 -0.000 8.127 0.003 -0.001
0.005 0.007 0.002 4.357 0.000 0.003 8.127 0.000
0.001 0.001 -0.000 0.000 4.357 -0.001 0.000 8.129
-0.013 -0.018 8.127 0.003 -0.001 15.171 0.006 -0.001
0.010 0.014 0.003 8.127 0.000 0.006 15.172 0.001
0.001 0.001 -0.001 0.000 8.129 -0.001 0.001 15.175
total augmentation occupancy for first ion, spin component: 1
11.606 -5.989 -0.537 1.255 -0.138 0.230 -0.531 0.058
-5.989 3.288 0.423 -0.902 0.092 -0.165 0.353 -0.037
-0.537 0.423 5.414 0.539 0.165 -1.707 -0.277 -0.059
1.255 -0.902 0.539 5.084 0.165 -0.275 -1.571 -0.079
-0.138 0.092 0.165 0.165 5.698 -0.059 -0.079 -1.841
0.230 -0.165 -1.707 -0.275 -0.059 0.564 0.121 0.021
-0.531 0.353 -0.277 -1.571 -0.079 0.121 0.507 0.033
0.058 -0.037 -0.059 -0.079 -1.841 0.021 0.033 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 1270.91769 2224.58420 1250.47479 73.58765 -290.04607 -256.91900
Hartree 1830.28462 2827.46191 2004.27753 38.41666 -242.48276 -216.64965
E(xc) -215.95495 -215.78211 -215.84609 0.23199 -0.12083 0.03336
Local -3660.21033 -5624.69097 -3823.82515 -110.00221 531.12636 471.36124
n-local -87.85682 -93.77532 -95.12314 -0.96529 -1.89909 -2.25373
augment 13.58413 15.48123 15.20604 0.25754 0.41693 0.57149
Kinetic 846.98751 863.19795 862.51342 -2.29816 2.95395 3.51684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3039985 -2.5789626 -1.3784518 -0.7718293 -0.0515058 -0.3394412
in kB -0.1741031 -0.3443296 -0.1840437 -0.1030506 -0.0068768 -0.0453204
external PRESSURE = -0.2341588 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.185E+01 0.548E+02 0.105E+02 0.399E+01 -.559E+02 0.311E+00 -.211E+01 0.122E+01 0.464E-02 0.134E-02 0.392E-04
0.214E+02 -.615E+01 0.175E+03 -.221E+02 0.310E+01 -.174E+03 0.847E+00 0.314E+01 -.107E+01 0.416E-02 -.948E-03 -.292E-03
-.724E+02 -.204E+03 0.658E+02 0.727E+02 0.204E+03 -.660E+02 -.305E+00 -.531E+00 0.216E+00 0.433E-02 -.150E-02 -.145E-02
0.103E+03 0.200E+03 -.891E+02 -.106E+03 -.204E+03 0.937E+02 0.279E+01 0.403E+01 -.453E+01 0.359E-02 -.213E-02 0.371E-03
-.240E+03 0.434E+02 0.456E+02 0.246E+03 -.443E+02 -.489E+02 -.556E+01 0.974E+00 0.342E+01 0.416E-03 -.331E-02 0.499E-02
0.223E+03 -.117E+03 -.364E+01 -.228E+03 0.120E+03 0.159E+01 0.548E+01 -.280E+01 0.217E+01 0.407E-02 -.568E-03 0.575E-02
0.202E+02 0.467E+01 0.856E+02 -.221E+02 -.583E+01 -.910E+02 0.177E+01 0.108E+01 0.529E+01 0.157E-02 0.748E-03 0.404E-03
-.137E+02 -.671E+02 0.483E+02 0.142E+02 0.715E+02 -.523E+02 -.544E+00 -.433E+01 0.371E+01 0.109E-02 0.567E-03 -.439E-03
-.333E+02 -.553E+02 -.423E+02 0.352E+02 0.565E+02 0.477E+02 -.184E+01 -.110E+01 -.532E+01 0.115E-02 -.267E-05 0.788E-03
-.241E+02 0.790E+02 -.253E+02 0.275E+02 -.834E+02 0.265E+02 -.325E+01 0.438E+01 -.134E+01 0.770E-03 -.522E-03 0.238E-04
0.319E+02 0.958E+01 -.731E+02 -.330E+02 -.666E+01 0.780E+02 0.104E+01 -.300E+01 -.474E+01 0.588E-03 0.287E-03 0.596E-03
0.712E+02 0.501E+02 0.136E+02 -.760E+02 -.520E+02 -.156E+02 0.489E+01 0.198E+01 0.185E+01 0.407E-03 -.707E-03 0.176E-03
-.565E+02 0.672E+02 -.917E+00 0.584E+02 -.726E+02 0.138E+01 -.191E+01 0.530E+01 -.404E+00 -.900E-04 0.148E-03 0.704E-03
-.375E+02 -.312E+01 0.715E+02 0.367E+02 0.436E+01 -.773E+02 0.941E+00 -.129E+01 0.551E+01 -.711E-04 0.219E-03 -.336E-03
-.798E+02 -.354E+02 -.187E+02 0.838E+02 0.389E+02 0.206E+02 -.402E+01 -.352E+01 -.178E+01 0.257E-03 0.531E-04 0.659E-03
0.848E+02 0.231E+02 -.439E+01 -.892E+02 -.267E+02 0.457E+01 0.433E+01 0.357E+01 -.891E-01 0.125E-02 0.653E-03 0.117E-02
0.432E+02 -.687E+02 -.391E+02 -.445E+02 0.734E+02 0.423E+02 0.125E+01 -.465E+01 -.303E+01 0.926E-03 -.568E-03 0.307E-03
0.363E+02 -.420E+02 0.593E+02 -.356E+02 0.438E+02 -.649E+02 -.847E+00 -.177E+01 0.537E+01 0.130E-02 0.270E-03 0.676E-03
0.338E+02 0.193E+03 0.211E+03 -.300E+02 -.200E+03 -.245E+03 -.376E+01 0.698E+01 0.342E+02 0.836E-03 0.191E-01 -.687E-02
-.154E+03 0.885E+01 -.234E+03 0.151E+03 -.391E+01 0.271E+03 0.271E+01 -.505E+01 -.366E+02 0.416E-02 -.148E-01 0.350E-02
0.611E+02 -.803E+02 -.267E+03 -.488E+02 0.800E+02 0.303E+03 -.123E+02 0.359E+00 -.355E+02 0.162E-02 0.225E-02 0.526E-03
-----------------------------------------------------------------------------------------------
0.792E+01 -.161E+01 0.314E+02 -.284E-13 -.284E-13 0.000E+00 -.797E+01 0.163E+01 -.314E+02 0.370E-01 0.566E-03 0.113E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25748 10.21723 10.27455 0.001544 0.024591 0.124661
6.42864 11.34108 8.79951 0.149932 0.086918 0.045920
6.96984 12.53704 9.08586 -0.047477 -0.022846 0.014364
5.04959 7.89834 10.84113 -0.081905 0.053261 0.051776
8.88475 9.96915 10.29910 0.128053 0.046261 0.157159
4.05926 11.50911 10.84751 -0.071177 0.112909 0.128102
6.08638 11.13555 7.78499 -0.077351 -0.071845 -0.101322
7.07468 13.35765 8.37554 0.023361 0.001215 -0.212404
7.32059 12.74965 10.10022 0.024637 0.087522 0.026714
5.69245 7.04175 11.09628 0.104057 0.044305 -0.100620
4.85498 8.47976 11.75313 -0.069970 -0.082871 0.165610
4.08649 7.51254 10.46750 0.099055 0.057855 -0.128206
9.25192 8.93697 10.38012 -0.022844 -0.106332 0.062420
8.69273 10.20618 9.24878 0.148847 -0.051243 -0.323285
9.66710 10.65664 10.65284 0.008728 -0.004575 0.119309
3.21542 10.80506 10.86802 -0.084390 -0.082519 0.089171
3.81510 12.40201 11.43510 -0.091652 0.027708 0.164262
4.22471 11.83320 9.81533 -0.176427 0.121391 -0.275796
5.66227 8.73811 9.85005 -0.026056 -0.134058 -0.150728
7.69872 10.16356 11.07270 0.068675 -0.120748 0.005546
5.24872 10.92475 11.37274 -0.007640 0.013100 0.137347
-----------------------------------------------------------------------------------
total drift: -0.008577 0.025953 -0.009067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.2669339031 eV
energy without entropy= -116.2785390991 energy(sigma->0) = -116.27080230
d Force = 0.2427915E-01[ 0.152E-01, 0.333E-01] d Energy = 0.2424556E-01 0.336E-04
d Force =-0.2767454E+01[-0.265E+01,-0.288E+01] d Ewald =-0.2767449E+01-0.503E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.024246 1 .order -0.024279 -0.033327 -0.015231
(g-gl).g = 0.826E-01 g.g = 0.817E-01 gl.gl = 0.109E+00
g(Force) = 0.817E-01 g(Stress)= 0.000E+00 ortho = 0.770E-03
gamma = 0.75661
trial = 0.40492
opt step = 0.74573 (harmonic = 0.74573) maximal distance =0.04768200
next E = -116.273378 (d E = -0.03069)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4513470E-03 (-0.4399258E+00)
number of electron 53.9999948 magnetization -0.0000000
augmentation part 2.4748356 magnetization 0.0000000
free energy = -0.116267378684E+03 energy without entropy= -0.116278983809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6023439E-02 (-0.9137070E-02)
number of electron 53.9999948 magnetization -0.0000000
augmentation part 2.4788371 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9729
0.9729
free energy = -0.116273402123E+03 energy without entropy= -0.116285007800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3265612E-03 (-0.2777658E-03)
number of electron 53.9999948 magnetization -0.0000000
augmentation part 2.4776978 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
0.9776 2.1108
free energy = -0.116273075562E+03 energy without entropy= -0.116284681450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3316549E-03 (-0.2149830E-03)
number of electron 53.9999948 magnetization -0.0000000
augmentation part 2.4760476 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
2.2833 0.9140 0.9140
free energy = -0.116273407217E+03 energy without entropy= -0.116285013300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2206997E-04 (-0.3972713E-04)
number of electron 53.9999948 magnetization -0.0000000
augmentation part 2.4764918 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
2.4006 1.0573 1.0573 0.7829
free energy = -0.116273429287E+03 energy without entropy= -0.116285035467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5838010E-05 (-0.9939037E-05)
number of electron 53.9999948 magnetization -0.0000000
augmentation part 2.4764918 magnetization -0.0000000
free energy = -0.116273435125E+03 energy without entropy= -0.116285041307E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8060 2 -58.5621 3 -58.9649 4 -59.5188 5 -59.4759
6 -59.4527 7 -42.1595 8 -42.1014 9 -42.1042 10 -41.8201
11 -41.8188 12 -41.8082 13 -41.7827 14 -41.9018 15 -41.7526
16 -41.8065 17 -41.8104 18 -41.8916 19 -80.3236 20 -80.2583
21 -80.2264
E-fermi : -6.0241 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 -25.5260 1.00000
2 -24.8715 1.00000
3 -24.7694 1.00000
4 -18.9863 1.00000
5 -17.0140 1.00000
6 -16.6780 1.00000
7 -16.4057 1.00000
8 -14.2544 1.00000
9 -12.9703 1.00000
10 -11.8215 1.00000
11 -11.6387 1.00000
12 -11.5322 1.00000
13 -10.9590 1.00000
14 -10.7947 1.00000
15 -10.6732 1.00000
16 -10.4887 1.00000
17 -10.3676 1.00000
18 -10.2759 1.00000
19 -9.7375 1.00000
20 -8.3208 1.00000
21 -7.6712 1.00000
22 -7.4648 1.00000
23 -7.0117 1.00000
24 -6.9348 1.00000
25 -6.7901 1.00000
26 -6.7015 1.00001
27 -6.1925 0.99999
28 -1.7696 -0.00000
29 -0.4728 0.00000
30 -0.1897 0.00000
31 -0.1169 0.00000
32 0.0587 0.00000
33 0.0718 0.00000
34 0.1189 0.00000
35 0.2621 0.00000
36 0.2727 0.00000
37 0.2907 0.00000
38 0.3199 0.00000
39 0.4237 0.00000
40 0.4463 0.00000
41 0.4591 0.00000
42 0.4724 0.00000
43 0.4897 0.00000
44 0.5099 0.00000
45 0.5465 0.00000
46 0.5834 0.00000
47 0.6492 0.00000
48 0.6612 0.00000
49 0.6877 0.00000
50 0.7184 0.00000
51 0.7291 0.00000
52 0.7835 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5260 1.00000
2 -24.8715 1.00000
3 -24.7694 1.00000
4 -18.9863 1.00000
5 -17.0140 1.00000
6 -16.6780 1.00000
7 -16.4057 1.00000
8 -14.2544 1.00000
9 -12.9703 1.00000
10 -11.8215 1.00000
11 -11.6387 1.00000
12 -11.5322 1.00000
13 -10.9590 1.00000
14 -10.7947 1.00000
15 -10.6732 1.00000
16 -10.4887 1.00000
17 -10.3676 1.00000
18 -10.2759 1.00000
19 -9.7375 1.00000
20 -8.3208 1.00000
21 -7.6712 1.00000
22 -7.4648 1.00000
23 -7.0117 1.00000
24 -6.9348 1.00000
25 -6.7901 1.00000
26 -6.7015 1.00001
27 -6.1925 0.99999
28 -1.7696 -0.00000
29 -0.4728 0.00000
30 -0.1897 0.00000
31 -0.1169 0.00000
32 0.0587 0.00000
33 0.0718 0.00000
34 0.1189 0.00000
35 0.2621 0.00000
36 0.2727 0.00000
37 0.2907 0.00000
38 0.3199 0.00000
39 0.4237 0.00000
40 0.4463 0.00000
41 0.4591 0.00000
42 0.4724 0.00000
43 0.4897 0.00000
44 0.5099 0.00000
45 0.5465 0.00000
46 0.5834 0.00000
47 0.6492 0.00000
48 0.6612 0.00000
49 0.6877 0.00000
50 0.7184 0.00000
51 0.7291 0.00000
52 0.7835 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.005 0.001 -0.012 0.010 0.002
27.417 38.267 -0.009 0.008 0.001 -0.017 0.014 0.002
-0.006 -0.009 4.357 0.002 -0.000 8.127 0.003 -0.001
0.005 0.008 0.002 4.357 0.000 0.003 8.128 0.000
0.001 0.001 -0.000 0.000 4.358 -0.001 0.000 8.130
-0.012 -0.017 8.127 0.003 -0.001 15.172 0.006 -0.001
0.010 0.014 0.003 8.128 0.000 0.006 15.173 0.001
0.002 0.002 -0.001 0.000 8.130 -0.001 0.001 15.176
pseudopotential strength for first ion, spin component: 2
19.646 27.417 -0.006 0.005 0.001 -0.012 0.010 0.002
27.417 38.267 -0.009 0.008 0.001 -0.017 0.014 0.002
-0.006 -0.009 4.357 0.002 -0.000 8.127 0.003 -0.001
0.005 0.008 0.002 4.357 0.000 0.003 8.128 0.000
0.001 0.001 -0.000 0.000 4.358 -0.001 0.000 8.130
-0.012 -0.017 8.127 0.003 -0.001 15.172 0.006 -0.001
0.010 0.014 0.003 8.128 0.000 0.006 15.173 0.001
0.002 0.002 -0.001 0.000 8.130 -0.001 0.001 15.176
total augmentation occupancy for first ion, spin component: 1
11.668 -6.024 -0.534 1.215 -0.147 0.231 -0.516 0.063
-6.024 3.306 0.422 -0.882 0.098 -0.166 0.346 -0.040
-0.534 0.422 5.409 0.515 0.152 -1.704 -0.268 -0.053
1.215 -0.882 0.515 5.148 0.173 -0.267 -1.594 -0.082
-0.147 0.098 0.152 0.173 5.721 -0.054 -0.083 -1.850
0.231 -0.166 -1.704 -0.267 -0.054 0.562 0.118 0.019
-0.516 0.346 -0.268 -1.594 -0.083 0.118 0.515 0.034
0.063 -0.040 -0.053 -0.082 -1.850 0.019 0.034 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 1272.47685 2220.14343 1255.50896 70.68235 -289.69346 -254.85875
Hartree 1830.74992 2824.83736 2008.51103 36.92690 -241.29707 -215.23991
E(xc) -215.95505 -215.79275 -215.85468 0.23050 -0.12296 0.03366
Local -3661.98925 -5617.89542 -3833.20480 -105.84411 529.50087 467.99234
n-local -87.83762 -93.74969 -94.93771 -0.98332 -1.98921 -2.23213
augment 13.58393 15.48858 15.20320 0.26216 0.43365 0.56634
Kinetic 846.86374 863.48555 862.40517 -2.18935 3.32316 3.47709
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1633388 -2.5387970 -1.4246848 -0.9148578 0.1549933 -0.2613627
in kB -0.1553229 -0.3389669 -0.1902165 -0.1221470 0.0206939 -0.0348958
external PRESSURE = -0.2281688 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.343E+01 0.532E+02 0.115E+02 0.544E+01 -.545E+02 0.340E+00 -.212E+01 0.153E+01 0.449E-02 0.294E-02 -.126E-02
0.212E+02 -.677E+01 0.174E+03 -.220E+02 0.371E+01 -.173E+03 0.970E+00 0.328E+01 -.111E+01 0.195E-02 -.622E-02 0.217E-04
-.731E+02 -.204E+03 0.670E+02 0.733E+02 0.205E+03 -.673E+02 -.283E+00 -.275E+00 0.115E+00 0.284E-02 -.576E-02 -.252E-02
0.102E+03 0.201E+03 -.880E+02 -.105E+03 -.205E+03 0.925E+02 0.268E+01 0.407E+01 -.450E+01 0.224E-02 -.350E-02 0.307E-02
-.241E+03 0.427E+02 0.459E+02 0.246E+03 -.436E+02 -.492E+02 -.554E+01 0.996E+00 0.347E+01 0.218E-03 -.521E-02 0.688E-02
0.223E+03 -.117E+03 -.413E+01 -.229E+03 0.120E+03 0.205E+01 0.546E+01 -.280E+01 0.216E+01 0.323E-02 -.108E-02 0.682E-02
0.201E+02 0.472E+01 0.858E+02 -.220E+02 -.592E+01 -.913E+02 0.177E+01 0.108E+01 0.533E+01 0.171E-02 0.554E-03 0.139E-02
-.134E+02 -.662E+02 0.485E+02 0.139E+02 0.700E+02 -.521E+02 -.512E+00 -.416E+01 0.363E+01 0.111E-02 0.114E-02 -.136E-02
-.332E+02 -.560E+02 -.419E+02 0.351E+02 0.572E+02 0.472E+02 -.184E+01 -.126E+01 -.528E+01 0.142E-02 -.362E-04 0.199E-02
-.246E+02 0.790E+02 -.249E+02 0.280E+02 -.834E+02 0.261E+02 -.329E+01 0.438E+01 -.131E+01 0.675E-03 -.513E-03 0.276E-03
0.320E+02 0.999E+01 -.731E+02 -.331E+02 -.709E+01 0.780E+02 0.105E+01 -.297E+01 -.474E+01 0.556E-03 0.423E-03 0.882E-03
0.710E+02 0.503E+02 0.133E+02 -.758E+02 -.522E+02 -.153E+02 0.489E+01 0.199E+01 0.182E+01 0.297E-03 -.756E-03 0.391E-03
-.566E+02 0.673E+02 -.137E+01 0.585E+02 -.727E+02 0.184E+01 -.192E+01 0.530E+01 -.456E+00 -.299E-03 0.147E-03 0.114E-02
-.377E+02 -.329E+01 0.713E+02 0.369E+02 0.452E+01 -.770E+02 0.929E+00 -.131E+01 0.549E+01 -.502E-03 0.153E-03 -.553E-03
-.796E+02 -.352E+02 -.189E+02 0.835E+02 0.386E+02 0.208E+02 -.399E+01 -.347E+01 -.178E+01 0.368E-03 -.231E-04 0.109E-02
0.849E+02 0.231E+02 -.473E+01 -.894E+02 -.268E+02 0.491E+01 0.434E+01 0.357E+01 -.107E+00 0.172E-02 0.925E-03 0.141E-02
0.435E+02 -.686E+02 -.393E+02 -.449E+02 0.734E+02 0.425E+02 0.130E+01 -.465E+01 -.303E+01 0.985E-03 -.106E-02 0.308E-03
0.366E+02 -.421E+02 0.593E+02 -.359E+02 0.440E+02 -.650E+02 -.814E+00 -.177E+01 0.538E+01 0.147E-02 -.400E-04 0.900E-03
0.368E+02 0.192E+03 0.212E+03 -.337E+02 -.199E+03 -.246E+03 -.321E+01 0.664E+01 0.344E+02 -.267E-02 0.328E-01 -.108E-01
-.153E+03 0.107E+02 -.235E+03 0.151E+03 -.637E+01 0.272E+03 0.283E+01 -.438E+01 -.367E+02 0.228E-02 -.247E-01 0.551E-02
0.595E+02 -.803E+02 -.268E+03 -.470E+02 0.797E+02 0.304E+03 -.124E+02 0.673E+00 -.355E+02 -.206E-03 0.172E-02 -.668E-03
-----------------------------------------------------------------------------------------------
0.725E+01 -.280E+01 0.312E+02 -.142E-13 0.853E-13 -.568E-13 -.728E+01 0.284E+01 -.312E+02 0.239E-01 -.815E-02 0.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25889 10.22378 10.27553 -0.056915 -0.111640 0.208914
6.42710 11.33627 8.80316 0.220334 0.209158 0.010423
6.97046 12.53290 9.07871 -0.001250 0.391190 -0.246112
5.05178 7.90161 10.83365 -0.098879 0.134851 -0.009006
8.88314 9.96448 10.30457 0.221698 0.085402 0.157999
4.06133 11.50761 10.85562 -0.192736 0.125652 0.078353
6.08842 11.13047 7.78965 -0.105752 -0.112587 -0.151382
7.07365 13.35601 8.35185 -0.014613 -0.302496 0.032368
7.32195 12.77144 10.08735 0.015367 0.017438 0.033694
5.70133 7.04964 11.08310 0.119314 0.028378 -0.101635
4.85409 8.47799 11.74889 -0.040213 -0.076257 0.143552
4.08773 7.51169 10.46496 0.127993 0.061994 -0.144371
9.25068 8.93351 10.39313 -0.009055 -0.119535 0.008608
8.69249 10.20479 9.25298 0.172712 -0.085947 -0.269560
9.66878 10.65112 10.66226 -0.069103 -0.037265 0.087996
3.21864 10.80333 10.87912 -0.109240 -0.110242 0.073370
3.81033 12.39725 11.44313 -0.070696 0.074658 0.187759
4.22095 11.83161 9.82305 -0.178203 0.135976 -0.295972
5.65483 8.75189 9.83926 -0.090254 -0.248328 -0.049092
7.69713 10.15224 11.07607 0.021223 -0.054044 0.034389
5.24810 10.92570 11.37493 0.138268 -0.006355 0.209707
-----------------------------------------------------------------------------------
total drift: -0.006134 0.029442 -0.010581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.2734351250 eV
energy without entropy= -116.2850413067 energy(sigma->0) = -116.27730385
d Force = 0.6531939E-02[ 0.244E-03, 0.128E-01] d Energy = 0.6501222E-02 0.307E-04
d Force =-0.2152650E+01[-0.207E+01,-0.223E+01] d Ewald =-0.2152625E+01-0.250E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1407086E-01 (-0.5557234E+00)
number of electron 53.9999947 magnetization -0.0000000
augmentation part 2.4719410 magnetization -0.0000000
free energy = -0.116287500149E+03 energy without entropy= -0.116299104663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8128240E-02 (-0.1163617E-01)
number of electron 53.9999946 magnetization 0.0000000
augmentation part 2.4760160 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
0.9761
free energy = -0.116295628389E+03 energy without entropy= -0.116307232792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4147834E-03 (-0.2897861E-03)
number of electron 53.9999946 magnetization 0.0000000
augmentation part 2.4748326 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6327
0.9659 2.2995
free energy = -0.116295213605E+03 energy without entropy= -0.116306817664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4656014E-03 (-0.3548515E-03)
number of electron 53.9999947 magnetization 0.0000000
augmentation part 2.4724316 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
2.3234 0.8561 0.8561
free energy = -0.116295679207E+03 energy without entropy= -0.116307283337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1902673E-04 (-0.6663210E-04)
number of electron 53.9999947 magnetization 0.0000000
augmentation part 2.4731746 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.4185 0.8369 1.0100 1.0100
free energy = -0.116295660180E+03 energy without entropy= -0.116307264376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3080942E-05 (-0.2279129E-04)
number of electron 53.9999947 magnetization 0.0000000
augmentation part 2.4740690 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
2.3425 1.0549 1.0549 0.9483 0.9483
free energy = -0.116295657099E+03 energy without entropy= -0.116307261281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9860792E-05 (-0.1648775E-05)
number of electron 53.9999947 magnetization 0.0000000
augmentation part 2.4740690 magnetization -0.0000000
free energy = -0.116295666960E+03 energy without entropy= -0.116307271168E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8088 2 -58.5617 3 -58.9634 4 -59.5077 5 -59.4941
6 -59.4791 7 -42.1099 8 -42.1241 9 -42.0659 10 -41.7737
11 -41.8143 12 -41.8156 13 -41.7662 14 -41.8194 15 -41.7993
16 -41.8033 17 -41.8415 18 -41.8410 19 -80.3033 20 -80.2718
21 -80.2439
E-fermi : -6.0268 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 -25.5207 1.00000
2 -24.8763 1.00000
3 -24.7520 1.00000
4 -18.9748 1.00000
5 -17.0085 1.00000
6 -16.6585 1.00000
7 -16.4024 1.00000
8 -14.2425 1.00000
9 -12.9501 1.00000
10 -11.8049 1.00000
11 -11.6242 1.00000
12 -11.5260 1.00000
13 -10.9384 1.00000
14 -10.7911 1.00000
15 -10.6858 1.00000
16 -10.4778 1.00000
17 -10.3438 1.00000
18 -10.2998 1.00000
19 -9.7117 1.00000
20 -8.3263 1.00000
21 -7.6741 1.00000
22 -7.4619 1.00000
23 -7.0109 1.00000
24 -6.9467 1.00000
25 -6.7806 1.00000
26 -6.7127 1.00001
27 -6.1952 0.99999
28 -1.7667 -0.00000
29 -0.4741 0.00000
30 -0.1850 0.00000
31 -0.1177 0.00000
32 0.0601 0.00000
33 0.0750 0.00000
34 0.1134 0.00000
35 0.2662 0.00000
36 0.2747 0.00000
37 0.2817 0.00000
38 0.3235 0.00000
39 0.4303 0.00000
40 0.4503 0.00000
41 0.4632 0.00000
42 0.4731 0.00000
43 0.4911 0.00000
44 0.5125 0.00000
45 0.5440 0.00000
46 0.5870 0.00000
47 0.6452 0.00000
48 0.6525 0.00000
49 0.6848 0.00000
50 0.7173 0.00000
51 0.7277 0.00000
52 0.7821 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5207 1.00000
2 -24.8763 1.00000
3 -24.7520 1.00000
4 -18.9748 1.00000
5 -17.0085 1.00000
6 -16.6585 1.00000
7 -16.4024 1.00000
8 -14.2425 1.00000
9 -12.9501 1.00000
10 -11.8049 1.00000
11 -11.6242 1.00000
12 -11.5260 1.00000
13 -10.9384 1.00000
14 -10.7911 1.00000
15 -10.6858 1.00000
16 -10.4778 1.00000
17 -10.3438 1.00000
18 -10.2998 1.00000
19 -9.7117 1.00000
20 -8.3263 1.00000
21 -7.6741 1.00000
22 -7.4619 1.00000
23 -7.0109 1.00000
24 -6.9467 1.00000
25 -6.7806 1.00000
26 -6.7127 1.00001
27 -6.1952 0.99999
28 -1.7667 -0.00000
29 -0.4741 0.00000
30 -0.1850 0.00000
31 -0.1177 0.00000
32 0.0601 0.00000
33 0.0750 0.00000
34 0.1134 0.00000
35 0.2662 0.00000
36 0.2747 0.00000
37 0.2817 0.00000
38 0.3235 0.00000
39 0.4303 0.00000
40 0.4503 0.00000
41 0.4632 0.00000
42 0.4731 0.00000
43 0.4911 0.00000
44 0.5125 0.00000
45 0.5439 0.00000
46 0.5870 0.00000
47 0.6451 0.00000
48 0.6524 0.00000
49 0.6848 0.00000
50 0.7172 0.00000
51 0.7277 0.00000
52 0.7821 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.006 0.001 -0.012 0.011 0.002
27.418 38.268 -0.009 0.008 0.001 -0.016 0.016 0.002
-0.006 -0.009 4.356 0.002 -0.000 8.127 0.003 -0.001
0.006 0.008 0.002 4.357 0.000 0.003 8.128 0.000
0.001 0.001 -0.000 0.000 4.358 -0.001 0.000 8.130
-0.012 -0.016 8.127 0.003 -0.001 15.172 0.005 -0.001
0.011 0.016 0.003 8.128 0.000 0.005 15.173 0.001
0.002 0.002 -0.001 0.000 8.130 -0.001 0.001 15.176
pseudopotential strength for first ion, spin component: 2
19.646 27.418 -0.006 0.006 0.001 -0.012 0.011 0.002
27.418 38.268 -0.009 0.008 0.001 -0.016 0.016 0.002
-0.006 -0.009 4.356 0.002 -0.000 8.127 0.003 -0.001
0.006 0.008 0.002 4.357 0.000 0.003 8.128 0.000
0.001 0.001 -0.000 0.000 4.358 -0.001 0.000 8.130
-0.012 -0.016 8.127 0.003 -0.001 15.172 0.005 -0.001
0.011 0.016 0.003 8.128 0.000 0.005 15.173 0.001
0.002 0.002 -0.001 0.000 8.130 -0.001 0.001 15.176
total augmentation occupancy for first ion, spin component: 1
11.657 -6.017 -0.495 1.221 -0.141 0.216 -0.518 0.061
-6.017 3.301 0.399 -0.887 0.094 -0.157 0.347 -0.039
-0.495 0.399 5.348 0.516 0.116 -1.680 -0.267 -0.039
1.221 -0.887 0.516 5.180 0.169 -0.266 -1.606 -0.082
-0.141 0.094 0.116 0.169 5.736 -0.040 -0.082 -1.856
0.216 -0.157 -1.680 -0.266 -0.040 0.553 0.118 0.013
-0.518 0.347 -0.267 -1.606 -0.082 0.118 0.519 0.034
0.061 -0.039 -0.039 -0.082 -1.856 0.013 0.034 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 1269.59834 2212.47260 1259.28768 69.89133 -287.85255 -253.48976
Hartree 1827.20075 2819.01189 2011.36777 36.27825 -239.52105 -213.52115
E(xc) -215.86509 -215.70550 -215.75311 0.23500 -0.12599 0.03353
Local -3655.42033 -5604.55742 -3840.12503 -104.28017 525.84156 464.78661
n-local -87.62292 -93.69474 -94.66286 -1.07373 -1.98142 -2.22196
augment 13.57476 15.49500 15.19319 0.26095 0.43970 0.56475
Kinetic 846.24425 863.39462 861.41755 -2.09141 3.47114 3.42898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3460815 -2.6394012 -2.3306685 -0.7797808 0.2713959 -0.4189974
in kB -0.1797218 -0.3523991 -0.3111787 -0.1041123 0.0362354 -0.0559423
external PRESSURE = -0.2810998 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.444E+01 0.520E+02 0.121E+02 0.649E+01 -.534E+02 0.303E+00 -.226E+01 0.155E+01 0.301E-02 0.279E-02 0.383E-02
0.205E+02 -.677E+01 0.172E+03 -.213E+02 0.368E+01 -.171E+03 0.928E+00 0.331E+01 -.127E+01 0.332E-02 0.326E-02 0.135E-02
-.729E+02 -.203E+03 0.672E+02 0.731E+02 0.204E+03 -.675E+02 -.240E+00 -.274E+00 0.221E+00 0.191E-02 0.249E-02 -.373E-02
0.101E+03 0.201E+03 -.882E+02 -.104E+03 -.205E+03 0.926E+02 0.268E+01 0.401E+01 -.446E+01 -.218E-03 0.949E-03 0.983E-03
-.240E+03 0.414E+02 0.461E+02 0.246E+03 -.423E+02 -.496E+02 -.567E+01 0.889E+00 0.334E+01 0.358E-02 -.538E-04 0.892E-02
0.222E+03 -.118E+03 -.448E+01 -.228E+03 0.121E+03 0.229E+01 0.549E+01 -.285E+01 0.205E+01 -.337E-02 0.251E-02 0.833E-02
0.201E+02 0.500E+01 0.855E+02 -.219E+02 -.620E+01 -.907E+02 0.176E+01 0.110E+01 0.524E+01 0.898E-03 0.126E-02 0.266E-03
-.133E+02 -.656E+02 0.493E+02 0.138E+02 0.695E+02 -.530E+02 -.508E+00 -.413E+01 0.373E+01 0.410E-03 -.768E-04 0.413E-03
-.330E+02 -.562E+02 -.414E+02 0.347E+02 0.575E+02 0.465E+02 -.181E+01 -.133E+01 -.519E+01 0.577E-03 0.136E-03 0.853E-03
-.251E+02 0.789E+02 -.243E+02 0.284E+02 -.831E+02 0.255E+02 -.332E+01 0.431E+01 -.125E+01 0.125E-03 0.338E-03 0.211E-03
0.320E+02 0.105E+02 -.731E+02 -.330E+02 -.767E+01 0.780E+02 0.106E+01 -.289E+01 -.477E+01 -.300E-04 0.847E-03 0.506E-03
0.709E+02 0.507E+02 0.133E+02 -.758E+02 -.528E+02 -.153E+02 0.490E+01 0.203E+01 0.182E+01 0.422E-03 0.439E-03 0.610E-03
-.563E+02 0.673E+02 -.166E+01 0.582E+02 -.726E+02 0.211E+01 -.187E+01 0.529E+01 -.482E+00 0.488E-03 0.559E-03 0.119E-02
-.378E+02 -.314E+01 0.707E+02 0.371E+02 0.424E+01 -.760E+02 0.896E+00 -.125E+01 0.534E+01 0.450E-03 0.569E-03 0.167E-03
-.796E+02 -.352E+02 -.192E+02 0.836E+02 0.388E+02 0.212E+02 -.404E+01 -.349E+01 -.182E+01 0.333E-03 0.998E-04 0.111E-02
0.847E+02 0.233E+02 -.506E+01 -.890E+02 -.270E+02 0.524E+01 0.430E+01 0.359E+01 -.122E+00 -.255E-03 0.869E-03 0.151E-02
0.436E+02 -.684E+02 -.395E+02 -.450E+02 0.731E+02 0.427E+02 0.134E+01 -.465E+01 -.307E+01 -.241E-03 0.109E-03 0.987E-03
0.368E+02 -.418E+02 0.589E+02 -.362E+02 0.436E+02 -.642E+02 -.759E+00 -.172E+01 0.529E+01 -.277E-04 0.101E-02 0.401E-03
0.390E+02 0.190E+03 0.214E+03 -.362E+02 -.196E+03 -.249E+03 -.287E+01 0.637E+01 0.348E+02 -.571E-02 0.464E-02 0.848E-03
-.152E+03 0.130E+02 -.234E+03 0.150E+03 -.931E+01 0.271E+03 0.292E+01 -.368E+01 -.366E+02 0.353E-02 -.840E-02 0.909E-02
0.588E+02 -.812E+02 -.268E+03 -.464E+02 0.806E+02 0.304E+03 -.123E+02 0.663E+00 -.354E+02 0.314E-02 0.297E-02 0.116E-01
-----------------------------------------------------------------------------------------------
0.682E+01 -.301E+01 0.310E+02 0.284E-13 0.284E-13 0.171E-12 -.683E+01 0.302E+01 -.311E+02 0.123E-01 0.173E-01 0.495E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25903 10.22793 10.28131 -0.072996 -0.216212 0.094635
6.43055 11.33613 8.80713 0.154774 0.212952 -0.155551
6.97107 12.53759 9.06579 0.042717 0.353125 -0.035669
5.05176 7.90803 10.82580 0.030855 0.007852 0.005012
8.88655 9.96166 10.31377 0.063191 -0.056366 -0.160241
4.05905 11.50894 10.86570 -0.140847 0.047824 -0.133320
6.08809 11.12271 7.79096 -0.048026 -0.100722 0.002787
7.07227 13.34744 8.32837 -0.008100 -0.228006 -0.019478
7.32370 12.79412 10.07498 -0.029882 -0.027914 -0.105724
5.71313 7.05836 11.06731 0.033898 0.094033 -0.101986
4.85227 8.47445 11.74782 -0.015565 -0.049423 0.099596
4.09191 7.51224 10.45907 0.065468 0.031320 -0.154403
9.24921 8.92724 10.40662 0.010558 -0.050191 -0.032619
8.69619 10.20142 9.25111 0.236147 -0.147745 0.044871
9.66891 10.64462 10.67391 -0.008815 0.045920 0.125657
3.21944 10.79904 10.89215 -0.076281 -0.080655 0.064445
3.80385 12.39409 11.45564 -0.047155 0.110966 0.197654
4.21304 11.83308 9.82419 -0.192489 0.075038 -0.052537
5.64518 8.76031 9.82711 -0.065864 -0.117593 0.060839
7.69600 10.13943 11.08030 0.024849 0.013651 0.052679
5.25063 10.92652 11.38195 0.043562 0.082146 0.203352
-----------------------------------------------------------------------------------
total drift: -0.004112 0.029626 -0.014814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.2956669600 eV
energy without entropy= -116.3072711683 energy(sigma->0) = -116.29953503
d Force = 0.2229661E-01[ 0.156E-01, 0.290E-01] d Energy = 0.2223184E-01 0.648E-04
d Force = 0.6770680E+01[ 0.687E+01, 0.667E+01] d Ewald = 0.6770766E+01-0.866E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.022232 1 .order -0.022297 -0.029025 -0.015568
(g-gl).g = 0.602E-01 g.g = 0.608E-01 gl.gl = 0.817E-01
g(Force) = 0.608E-01 g(Stress)= 0.000E+00 ortho = 0.715E-03
gamma = 0.73644
trial = 0.47308
opt step = 1.05817 (harmonic = 1.02037) maximal distance =0.05071679
next E = -116.305171 (d E = -0.03174)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3288652E-02 (-0.8487330E+00)
number of electron 53.9999993 magnetization 0.0000000
augmentation part 2.4672800 magnetization -0.0000000
free energy = -0.116292368447E+03 energy without entropy= -0.116303971563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1254466E-01 (-0.1803526E-01)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4727444 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
0.9607
free energy = -0.116304913103E+03 energy without entropy= -0.116316516285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6967050E-03 (-0.4498534E-03)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4711545 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6276
0.9641 2.2911
free energy = -0.116304216398E+03 energy without entropy= -0.116315819013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6624355E-03 (-0.5775684E-03)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4679374 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
2.3195 0.8514 0.8514
free energy = -0.116304878834E+03 energy without entropy= -0.116316481252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4209869E-04 (-0.1077522E-03)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4689131 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
2.4123 0.8351 1.0046 1.0046
free energy = -0.116304836735E+03 energy without entropy= -0.116316439289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1044007E-04 (-0.3858138E-04)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4700955 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
2.3360 1.0530 1.0530 0.9464 0.9464
free energy = -0.116304826295E+03 energy without entropy= -0.116316428891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1274931E-04 (-0.2829681E-05)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4699967 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
2.4880 1.6366 1.1274 0.8523 0.9973 0.9973
free energy = -0.116304839044E+03 energy without entropy= -0.116316441657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2565738E-04 (-0.1208737E-05)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4699771 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
2.4880 1.5101 1.5101 0.9349 0.9349 1.0604 0.8820
free energy = -0.116304864702E+03 energy without entropy= -0.116316467323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1577480E-04 (-0.2768265E-06)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4699257 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
2.5820 1.9825 0.9820 0.9820 1.3014 1.3014 1.0291 0.8613
free energy = -0.116304880476E+03 energy without entropy= -0.116316483071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1984605E-04 (-0.2234471E-06)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4699307 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
2.5998 1.9882 1.0003 1.0003 1.1716 1.1716 1.0170 0.8412 0.8412
free energy = -0.116304900322E+03 energy without entropy= -0.116316502905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6491363E-05 (-0.8354865E-07)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4699307 magnetization 0.0000000
free energy = -0.116304906814E+03 energy without entropy= -0.116316509405E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8132 2 -58.5604 3 -58.9655 4 -59.4943 5 -59.5175
6 -59.5120 7 -42.0483 8 -42.1522 9 -42.0160 10 -41.7138
11 -41.8072 12 -41.8241 13 -41.7458 14 -41.7226 15 -41.8599
16 -41.8024 17 -41.8841 18 -41.7834 19 -80.2802 20 -80.2876
21 -80.2665
E-fermi : -6.0295 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 -25.5144 1.00000
2 -24.8815 1.00000
3 -24.7299 1.00000
4 -18.9585 1.00000
5 -17.0036 1.00000
6 -16.6325 1.00000
7 -16.4001 1.00000
8 -14.2270 1.00000
9 -12.9251 1.00000
10 -11.7839 1.00000
11 -11.6063 1.00000
12 -11.5173 1.00000
13 -10.9142 1.00000
14 -10.7858 1.00000
15 -10.7012 1.00000
16 -10.4632 1.00000
17 -10.3295 1.00000
18 -10.3138 1.00000
19 -9.6772 1.00000
20 -8.3337 1.00000
21 -7.6771 1.00000
22 -7.4594 1.00000
23 -7.0085 1.00000
24 -6.9619 1.00000
25 -6.7686 1.00000
26 -6.7262 1.00000
27 -6.1979 0.99999
28 -1.7644 -0.00000
29 -0.4802 0.00000
30 -0.1859 0.00000
31 -0.1220 0.00000
32 0.0593 0.00000
33 0.0728 0.00000
34 0.1100 0.00000
35 0.2624 0.00000
36 0.2802 0.00000
37 0.2848 0.00000
38 0.3280 0.00000
39 0.4336 0.00000
40 0.4550 0.00000
41 0.4638 0.00000
42 0.4746 0.00000
43 0.4944 0.00000
44 0.5196 0.00000
45 0.5464 0.00000
46 0.5911 0.00000
47 0.6464 0.00000
48 0.6535 0.00000
49 0.6863 0.00000
50 0.7181 0.00000
51 0.7288 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 -25.5144 1.00000
2 -24.8815 1.00000
3 -24.7299 1.00000
4 -18.9585 1.00000
5 -17.0036 1.00000
6 -16.6325 1.00000
7 -16.4001 1.00000
8 -14.2270 1.00000
9 -12.9251 1.00000
10 -11.7839 1.00000
11 -11.6063 1.00000
12 -11.5173 1.00000
13 -10.9142 1.00000
14 -10.7858 1.00000
15 -10.7012 1.00000
16 -10.4632 1.00000
17 -10.3295 1.00000
18 -10.3138 1.00000
19 -9.6772 1.00000
20 -8.3337 1.00000
21 -7.6771 1.00000
22 -7.4594 1.00000
23 -7.0085 1.00000
24 -6.9619 1.00000
25 -6.7686 1.00000
26 -6.7262 1.00000
27 -6.1979 0.99999
28 -1.7644 -0.00000
29 -0.4802 0.00000
30 -0.1859 0.00000
31 -0.1219 0.00000
32 0.0593 0.00000
33 0.0728 0.00000
34 0.1100 0.00000
35 0.2624 0.00000
36 0.2802 0.00000
37 0.2848 0.00000
38 0.3280 0.00000
39 0.4336 0.00000
40 0.4550 0.00000
41 0.4638 0.00000
42 0.4746 0.00000
43 0.4944 0.00000
44 0.5196 0.00000
45 0.5464 0.00000
46 0.5911 0.00000
47 0.6464 0.00000
48 0.6535 0.00000
49 0.6863 0.00000
50 0.7180 0.00000
51 0.7288 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
19.647 27.418 -0.006 0.007 0.001 -0.011 0.013 0.001
27.418 38.268 -0.008 0.010 0.001 -0.015 0.018 0.002
-0.006 -0.008 4.356 0.002 -0.001 8.127 0.003 -0.001
0.007 0.010 0.002 4.357 0.000 0.003 8.128 0.000
0.001 0.001 -0.001 0.000 4.358 -0.001 0.000 8.130
-0.011 -0.015 8.127 0.003 -0.001 15.171 0.005 -0.002
0.013 0.018 0.003 8.128 0.000 0.005 15.174 0.000
0.001 0.002 -0.001 0.000 8.130 -0.002 0.000 15.176
pseudopotential strength for first ion, spin component: 2
19.647 27.418 -0.006 0.007 0.001 -0.011 0.013 0.001
27.418 38.268 -0.008 0.010 0.001 -0.015 0.018 0.002
-0.006 -0.008 4.356 0.002 -0.001 8.127 0.003 -0.001
0.007 0.010 0.002 4.357 0.000 0.003 8.128 0.000
0.001 0.001 -0.001 0.000 4.358 -0.001 0.000 8.130
-0.011 -0.015 8.127 0.003 -0.001 15.171 0.005 -0.002
0.013 0.018 0.003 8.128 0.000 0.005 15.174 0.000
0.001 0.002 -0.001 0.000 8.130 -0.002 0.000 15.176
total augmentation occupancy for first ion, spin component: 1
11.631 -6.000 -0.444 1.233 -0.131 0.197 -0.522 0.057
-6.000 3.291 0.368 -0.896 0.088 -0.146 0.351 -0.037
-0.444 0.368 5.270 0.514 0.070 -1.648 -0.265 -0.021
1.233 -0.896 0.514 5.215 0.162 -0.265 -1.620 -0.080
-0.131 0.088 0.070 0.162 5.750 -0.022 -0.080 -1.861
0.197 -0.146 -1.648 -0.265 -0.022 0.541 0.117 0.006
-0.522 0.351 -0.265 -1.620 -0.080 0.117 0.525 0.033
0.057 -0.037 -0.021 -0.080 -1.861 0.006 0.033 0.631
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 1265.85740 2202.83165 1264.01129 68.77609 -285.73662 -251.76254
Hartree 1822.69043 2811.67043 2014.85294 35.42653 -237.36629 -211.34913
E(xc) -215.74477 -215.58820 -215.61933 0.24030 -0.12994 0.03351
Local -3647.00017 -5587.77774 -3848.65969 -102.17370 521.49134 460.73869
n-local -87.34466 -93.61085 -94.28812 -1.18774 -1.96937 -2.20565
augment 13.56325 15.49984 15.17691 0.25992 0.44833 0.56235
Kinetic 845.45202 863.24196 860.17007 -1.97387 3.65636 3.37104
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5823663 -2.7887581 -3.4117725 -0.6324723 0.3938046 -0.6117266
in kB -0.2112693 -0.3723404 -0.4555220 -0.0844444 0.0525787 -0.0816745
external PRESSURE = -0.3463772 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.131E+02 -.564E+01 0.506E+02 0.127E+02 0.774E+01 -.522E+02 0.260E+00 -.245E+01 0.158E+01 0.943E-03 0.183E-02 0.201E-02
0.195E+02 -.683E+01 0.170E+03 -.203E+02 0.372E+01 -.169E+03 0.877E+00 0.334E+01 -.145E+01 0.517E-03 0.136E-02 0.163E-02
-.726E+02 -.202E+03 0.675E+02 0.729E+02 0.203E+03 -.677E+02 -.188E+00 -.269E+00 0.354E+00 0.360E-03 0.570E-03 0.170E-02
0.101E+03 0.201E+03 -.883E+02 -.103E+03 -.205E+03 0.927E+02 0.268E+01 0.394E+01 -.439E+01 0.139E-03 0.109E-02 0.187E-02
-.240E+03 0.398E+02 0.463E+02 0.246E+03 -.408E+02 -.500E+02 -.583E+01 0.751E+00 0.318E+01 0.212E-03 0.123E-02 0.163E-02
0.221E+03 -.118E+03 -.488E+01 -.226E+03 0.121E+03 0.258E+01 0.552E+01 -.291E+01 0.193E+01 -.234E-03 0.134E-02 0.160E-02
0.201E+02 0.533E+01 0.850E+02 -.218E+02 -.653E+01 -.900E+02 0.174E+01 0.112E+01 0.514E+01 0.179E-03 0.431E-03 0.336E-03
-.132E+02 -.649E+02 0.503E+02 0.137E+02 0.688E+02 -.542E+02 -.503E+00 -.410E+01 0.384E+01 0.843E-04 0.147E-03 0.219E-03
-.326E+02 -.565E+02 -.408E+02 0.343E+02 0.578E+02 0.455E+02 -.178E+01 -.141E+01 -.506E+01 0.654E-04 0.550E-04 0.361E-03
-.257E+02 0.787E+02 -.236E+02 0.289E+02 -.827E+02 0.247E+02 -.334E+01 0.422E+01 -.117E+01 0.133E-03 0.233E-03 0.272E-03
0.319E+02 0.112E+02 -.731E+02 -.330E+02 -.839E+01 0.779E+02 0.107E+01 -.280E+01 -.479E+01 -.145E-04 0.444E-03 0.334E-03
0.709E+02 0.513E+02 0.133E+02 -.758E+02 -.534E+02 -.153E+02 0.492E+01 0.209E+01 0.184E+01 -.552E-04 0.227E-03 0.417E-03
-.560E+02 0.673E+02 -.201E+01 0.579E+02 -.726E+02 0.244E+01 -.181E+01 0.527E+01 -.514E+00 0.170E-03 0.327E-03 0.330E-03
-.378E+02 -.295E+01 0.700E+02 0.373E+02 0.392E+01 -.747E+02 0.858E+00 -.119E+01 0.517E+01 0.192E-03 0.253E-03 0.493E-03
-.795E+02 -.353E+02 -.196E+02 0.837E+02 0.390E+02 0.217E+02 -.409E+01 -.353E+01 -.187E+01 0.534E-04 0.201E-03 0.344E-03
0.843E+02 0.235E+02 -.546E+01 -.886E+02 -.272E+02 0.565E+01 0.426E+01 0.361E+01 -.140E+00 -.766E-04 0.424E-03 0.478E-03
0.438E+02 -.680E+02 -.397E+02 -.452E+02 0.728E+02 0.430E+02 0.139E+01 -.465E+01 -.310E+01 -.773E-04 0.178E-03 0.347E-03
0.370E+02 -.415E+02 0.584E+02 -.365E+02 0.431E+02 -.633E+02 -.695E+00 -.166E+01 0.517E+01 -.348E-04 0.316E-03 0.540E-03
0.417E+02 0.187E+03 0.217E+03 -.393E+02 -.193E+03 -.252E+03 -.246E+01 0.601E+01 0.353E+02 0.186E-02 0.194E-02 0.374E-02
-.151E+03 0.159E+02 -.233E+03 0.148E+03 -.130E+02 0.269E+03 0.302E+01 -.279E+01 -.364E+02 0.136E-02 0.323E-02 0.218E-02
0.578E+02 -.822E+02 -.268E+03 -.457E+02 0.817E+02 0.303E+03 -.122E+02 0.654E+00 -.354E+02 -.186E-04 0.227E-02 0.205E-02
-----------------------------------------------------------------------------------------------
0.628E+01 -.324E+01 0.308E+02 -.426E-13 0.142E-13 -.114E-12 -.629E+01 0.325E+01 -.308E+02 0.575E-02 0.181E-01 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25921 10.23306 10.28845 -0.090406 -0.348418 -0.053025
6.43483 11.33595 8.81203 0.082775 0.232269 -0.353345
6.97182 12.54340 9.04981 0.094694 0.312457 0.222623
5.05173 7.91597 10.81609 0.187380 -0.144049 0.024819
8.89076 9.95816 10.32514 -0.130627 -0.244504 -0.525817
4.05623 11.51058 10.87816 -0.086299 -0.053395 -0.374846
6.08768 11.11311 7.79258 0.022881 -0.084668 0.186732
7.07056 13.33683 8.29933 -0.001111 -0.146600 -0.077233
7.32586 12.82216 10.05967 -0.086753 -0.090279 -0.283350
5.72772 7.06915 11.04779 -0.075045 0.178007 -0.101593
4.85001 8.47007 11.74651 0.015967 -0.018023 0.040540
4.09709 7.51291 10.45178 -0.008466 -0.006715 -0.167927
9.24739 8.91948 10.42331 0.036686 0.035716 -0.084343
8.70077 10.19724 9.24881 0.309235 -0.216094 0.408758
9.66908 10.63658 10.68831 0.068294 0.150982 0.173628
3.22043 10.79374 10.90826 -0.036039 -0.043345 0.051664
3.79582 12.39019 11.47110 -0.018715 0.156691 0.210048
4.20326 11.83490 9.82560 -0.205290 0.004994 0.234188
5.63323 8.77073 9.81209 -0.033886 0.043880 0.198038
7.69459 10.12359 11.08552 0.025484 0.090319 0.073613
5.25375 10.92754 11.39064 -0.070759 0.190775 0.196828
-----------------------------------------------------------------------------------
total drift: -0.009773 0.024684 -0.003812
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3049068137 eV
energy without entropy= -116.3165094055 energy(sigma->0) = -116.30877434
d Force = 0.9231089E-02[-0.792E-03, 0.193E-01] d Energy = 0.9239854E-02-0.877E-05
d Force = 0.8657991E+01[ 0.881E+01, 0.850E+01] d Ewald = 0.8658192E+01-0.201E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1302671E-01 (-0.2843238E+00)
number of electron 54.0000028 magnetization -0.0000000
augmentation part 2.4662758 magnetization 0.0000000
free energy = -0.116317927031E+03 energy without entropy= -0.116329530057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4241808E-02 (-0.6074318E-02)
number of electron 54.0000027 magnetization -0.0000000
augmentation part 2.4684215 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9885
0.9885
free energy = -0.116322168839E+03 energy without entropy= -0.116333771847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1159102E-03 (-0.1629734E-03)
number of electron 54.0000027 magnetization -0.0000000
augmentation part 2.4677091 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6073
0.9775 2.2372
free energy = -0.116322052929E+03 energy without entropy= -0.116333655638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2577525E-03 (-0.1404390E-03)
number of electron 54.0000027 magnetization -0.0000000
augmentation part 2.4664044 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
2.2995 0.9256 0.9256
free energy = -0.116322310681E+03 energy without entropy= -0.116333913420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5204342E-05 (-0.2624077E-04)
number of electron 54.0000027 magnetization -0.0000000
augmentation part 2.4668707 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
2.4179 1.1254 1.1254 0.7988
free energy = -0.116322305477E+03 energy without entropy= -0.116333908313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6465815E-05 (-0.1212707E-04)
number of electron 54.0000027 magnetization -0.0000000
augmentation part 2.4674155 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
2.3810 0.9946 0.9946 0.9266 0.9266
free energy = -0.116322311943E+03 energy without entropy= -0.116333914802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6009909E-06 (-0.1324403E-05)
number of electron 54.0000027 magnetization -0.0000000
augmentation part 2.4674155 magnetization 0.0000000
free energy = -0.116322312544E+03 energy without entropy= -0.116333915406E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8164 2 -58.5548 3 -58.9507 4 -59.4989 5 -59.5242
6 -59.5211 7 -42.0447 8 -42.1645 9 -42.0403 10 -41.7315
11 -41.8008 12 -41.8205 13 -41.7524 14 -41.7596 15 -41.8291
16 -41.7997 17 -41.8515 18 -41.8017 19 -80.2947 20 -80.2855
21 -80.2585
E-fermi : -6.0313 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 -25.4991 1.00000
2 -24.8586 1.00000
3 -24.7367 1.00000
4 -18.9317 1.00000
5 -16.9954 1.00000
6 -16.6344 1.00000
7 -16.3970 1.00000
8 -14.2270 1.00000
9 -12.9140 1.00000
10 -11.7783 1.00000
11 -11.5952 1.00000
12 -11.5061 1.00000
13 -10.9076 1.00000
14 -10.7873 1.00000
15 -10.6863 1.00000
16 -10.4679 1.00000
17 -10.3121 1.00000
18 -10.3038 1.00000
19 -9.6814 1.00000
20 -8.3465 1.00000
21 -7.6794 1.00000
22 -7.4739 1.00000
23 -6.9966 1.00000
24 -6.9603 1.00000
25 -6.7732 1.00000
26 -6.7257 1.00001
27 -6.1996 0.99999
28 -1.7602 -0.00000
29 -0.4820 0.00000
30 -0.1846 0.00000
31 -0.1251 0.00000
32 0.0597 0.00000
33 0.0740 0.00000
34 0.1128 0.00000
35 0.2615 0.00000
36 0.2790 0.00000
37 0.2910 0.00000
38 0.3261 0.00000
39 0.4375 0.00000
40 0.4595 0.00000
41 0.4628 0.00000
42 0.4751 0.00000
43 0.4965 0.00000
44 0.5195 0.00000
45 0.5438 0.00000
46 0.5921 0.00000
47 0.6390 0.00000
48 0.6607 0.00000
49 0.6845 0.00000
50 0.7136 0.00000
51 0.7273 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 -25.4991 1.00000
2 -24.8586 1.00000
3 -24.7367 1.00000
4 -18.9317 1.00000
5 -16.9954 1.00000
6 -16.6344 1.00000
7 -16.3970 1.00000
8 -14.2270 1.00000
9 -12.9140 1.00000
10 -11.7783 1.00000
11 -11.5952 1.00000
12 -11.5061 1.00000
13 -10.9076 1.00000
14 -10.7873 1.00000
15 -10.6863 1.00000
16 -10.4679 1.00000
17 -10.3121 1.00000
18 -10.3038 1.00000
19 -9.6814 1.00000
20 -8.3465 1.00000
21 -7.6794 1.00000
22 -7.4739 1.00000
23 -6.9966 1.00000
24 -6.9603 1.00000
25 -6.7732 1.00000
26 -6.7257 1.00001
27 -6.1996 0.99999
28 -1.7602 -0.00000
29 -0.4820 0.00000
30 -0.1846 0.00000
31 -0.1251 0.00000
32 0.0597 0.00000
33 0.0740 0.00000
34 0.1128 0.00000
35 0.2615 0.00000
36 0.2790 0.00000
37 0.2910 0.00000
38 0.3261 0.00000
39 0.4375 0.00000
40 0.4595 0.00000
41 0.4628 0.00000
42 0.4751 0.00000
43 0.4965 0.00000
44 0.5195 0.00000
45 0.5438 0.00000
46 0.5921 0.00000
47 0.6390 0.00000
48 0.6607 0.00000
49 0.6845 0.00000
50 0.7136 0.00000
51 0.7274 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
19.646 27.417 -0.006 0.007 0.001 -0.012 0.013 0.001
27.417 38.268 -0.009 0.010 0.001 -0.016 0.019 0.002
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.003 -0.001
0.007 0.010 0.002 4.357 0.000 0.003 8.128 0.000
0.001 0.001 -0.000 0.000 4.357 -0.001 0.000 8.129
-0.012 -0.016 8.126 0.003 -0.001 15.170 0.005 -0.002
0.013 0.019 0.003 8.128 0.000 0.005 15.172 0.001
0.001 0.002 -0.001 0.000 8.129 -0.002 0.001 15.175
pseudopotential strength for first ion, spin component: 2
19.646 27.417 -0.006 0.007 0.001 -0.012 0.013 0.001
27.417 38.268 -0.009 0.010 0.001 -0.016 0.019 0.002
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.003 -0.001
0.007 0.010 0.002 4.357 0.000 0.003 8.128 0.000
0.001 0.001 -0.000 0.000 4.357 -0.001 0.000 8.129
-0.012 -0.016 8.126 0.003 -0.001 15.170 0.005 -0.002
0.013 0.019 0.003 8.128 0.000 0.005 15.172 0.001
0.001 0.002 -0.001 0.000 8.129 -0.002 0.001 15.175
total augmentation occupancy for first ion, spin component: 1
11.570 -5.965 -0.486 1.214 -0.131 0.213 -0.513 0.057
-5.965 3.271 0.392 -0.883 0.089 -0.155 0.345 -0.037
-0.486 0.392 5.247 0.534 0.078 -1.639 -0.272 -0.024
1.214 -0.883 0.534 5.186 0.182 -0.271 -1.611 -0.088
-0.131 0.089 0.078 0.182 5.726 -0.024 -0.088 -1.852
0.213 -0.155 -1.639 -0.271 -0.024 0.537 0.119 0.007
-0.513 0.345 -0.272 -1.611 -0.088 0.119 0.522 0.036
0.057 -0.037 -0.024 -0.088 -1.852 0.007 0.036 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 1260.14107 2197.51435 1268.23138 68.42617 -283.95849 -249.39075
Hartree 1818.64070 2807.33479 2016.66458 34.78866 -235.85990 -210.01525
E(xc) -215.69491 -215.53782 -215.54881 0.24217 -0.13132 0.03415
Local -3637.53685 -5578.36134 -3854.20245 -101.18569 518.03862 457.20930
n-local -87.28673 -93.55303 -94.25840 -1.17300 -1.88126 -2.15544
augment 13.56522 15.49349 15.14647 0.25754 0.44878 0.54934
Kinetic 845.34924 863.22894 859.35601 -1.97404 3.57026 3.18557
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8781110 -2.9364656 -3.6670765 -0.6181873 0.2266970 -0.5830691
in kB -0.2507556 -0.3920616 -0.4896089 -0.0825371 0.0302674 -0.0778483
external PRESSURE = -0.3774753 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.690E+01 0.497E+02 0.131E+02 0.897E+01 -.514E+02 0.246E+00 -.226E+01 0.159E+01 0.155E-02 -.437E-02 0.783E-03
0.186E+02 -.705E+01 0.169E+03 -.194E+02 0.402E+01 -.167E+03 0.830E+00 0.328E+01 -.142E+01 0.177E-02 -.158E-02 -.310E-02
-.721E+02 -.201E+03 0.672E+02 0.723E+02 0.202E+03 -.673E+02 -.209E+00 -.369E+00 0.282E+00 0.177E-02 0.121E-02 -.497E-02
0.100E+03 0.201E+03 -.885E+02 -.103E+03 -.205E+03 0.930E+02 0.260E+01 0.399E+01 -.439E+01 0.173E-02 -.377E-02 -.121E-02
-.240E+03 0.392E+02 0.466E+02 0.245E+03 -.401E+02 -.502E+02 -.578E+01 0.757E+00 0.331E+01 0.799E-03 -.614E-02 0.211E-02
0.220E+03 -.118E+03 -.458E+01 -.225E+03 0.120E+03 0.235E+01 0.548E+01 -.287E+01 0.204E+01 -.362E-02 -.241E-02 0.313E-02
0.202E+02 0.572E+01 0.848E+02 -.219E+02 -.696E+01 -.898E+02 0.177E+01 0.117E+01 0.513E+01 0.437E-03 -.211E-03 -.165E-03
-.131E+02 -.643E+02 0.511E+02 0.136E+02 0.684E+02 -.552E+02 -.493E+00 -.406E+01 0.395E+01 0.240E-03 -.644E-03 0.219E-03
-.325E+02 -.566E+02 -.407E+02 0.343E+02 0.580E+02 0.455E+02 -.179E+01 -.147E+01 -.509E+01 0.424E-03 -.918E-04 -.173E-03
-.261E+02 0.787E+02 -.233E+02 0.295E+02 -.828E+02 0.243E+02 -.340E+01 0.422E+01 -.114E+01 0.701E-04 0.110E-03 -.502E-03
0.320E+02 0.115E+02 -.730E+02 -.330E+02 -.882E+01 0.778E+02 0.109E+01 -.275E+01 -.479E+01 0.167E-03 -.371E-03 -.731E-04
0.708E+02 0.515E+02 0.133E+02 -.757E+02 -.536E+02 -.153E+02 0.491E+01 0.210E+01 0.184E+01 0.586E-03 -.236E-03 -.110E-03
-.560E+02 0.673E+02 -.241E+01 0.578E+02 -.726E+02 0.286E+01 -.180E+01 0.527E+01 -.565E+00 -.256E-03 -.420E-03 0.104E-03
-.379E+02 -.303E+01 0.699E+02 0.373E+02 0.403E+01 -.748E+02 0.841E+00 -.120E+01 0.522E+01 0.209E-03 -.995E-03 -.188E-03
-.792E+02 -.352E+02 -.200E+02 0.832E+02 0.387E+02 0.220E+02 -.403E+01 -.349E+01 -.190E+01 0.437E-03 -.673E-03 0.283E-03
0.841E+02 0.237E+02 -.588E+01 -.884E+02 -.273E+02 0.609E+01 0.423E+01 0.362E+01 -.181E+00 -.437E-03 -.397E-03 0.449E-03
0.437E+02 -.676E+02 -.399E+02 -.451E+02 0.722E+02 0.431E+02 0.138E+01 -.457E+01 -.311E+01 -.679E-03 -.165E-03 0.498E-03
0.370E+02 -.414E+02 0.583E+02 -.365E+02 0.431E+02 -.632E+02 -.665E+00 -.166E+01 0.518E+01 -.522E-03 -.145E-03 -.308E-03
0.436E+02 0.185E+03 0.219E+03 -.416E+02 -.191E+03 -.254E+03 -.208E+01 0.582E+01 0.356E+02 -.513E-02 -.188E-02 -.234E-02
-.151E+03 0.170E+02 -.232E+03 0.148E+03 -.143E+02 0.269E+03 0.287E+01 -.252E+01 -.365E+02 0.206E-02 -.171E-01 0.586E-02
0.569E+02 -.831E+02 -.268E+03 -.449E+02 0.828E+02 0.303E+03 -.122E+02 0.440E+00 -.355E+02 -.647E-03 -.189E-02 0.110E-01
-----------------------------------------------------------------------------------------------
0.615E+01 -.339E+01 0.303E+02 -.711E-13 0.000E+00 0.000E+00 -.616E+01 0.345E+01 -.303E+02 0.978E-03 -.422E-01 0.113E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25833 10.23232 10.29211 -0.062656 -0.194182 -0.100560
6.43826 11.33836 8.81110 0.098308 0.253768 -0.180624
6.97330 12.55023 9.04275 0.007182 0.090439 0.144400
5.05375 7.91911 10.81061 0.105026 -0.139970 0.034868
8.89184 9.95344 10.32617 -0.062384 -0.194316 -0.307725
4.05362 11.51098 10.88148 -0.090915 -0.020545 -0.187627
6.08768 11.10650 7.79557 0.035525 -0.067194 0.156778
7.06954 13.32895 8.28129 0.016062 -0.044484 -0.117090
7.32620 12.83779 10.04752 -0.063379 -0.075291 -0.216632
5.73555 7.07747 11.03511 -0.057128 0.128032 -0.076264
4.84884 8.46728 11.74617 0.040993 -0.026524 -0.018860
4.10006 7.51324 10.44564 0.001473 -0.017380 -0.146644
9.24671 8.91527 10.43228 0.057737 0.031941 -0.120437
8.70684 10.19242 9.25188 0.274893 -0.199420 0.353317
9.66992 10.63346 10.69873 -0.014418 0.076922 0.105719
3.22062 10.79013 10.91836 -0.021113 -0.025186 0.028431
3.79087 12.38957 11.48254 0.012928 0.063449 0.109011
4.19523 11.83604 9.82898 -0.176489 0.001668 0.236676
5.62579 8.77738 9.80534 -0.027115 0.063804 0.223038
7.69404 10.11519 11.08942 0.016439 0.098357 0.001587
5.25483 10.93021 11.39792 -0.090968 0.196111 0.078638
-----------------------------------------------------------------------------------
total drift: -0.005508 0.019226 0.005302
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3223125439 eV
energy without entropy= -116.3339154059 energy(sigma->0) = -116.32618016
d Force = 0.1739030E-01[ 0.139E-01, 0.209E-01] d Energy = 0.1740573E-01-0.154E-04
d Force = 0.6813529E+01[ 0.686E+01, 0.677E+01] d Ewald = 0.6813498E+01 0.312E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017406 1 .order -0.017390 -0.020856 -0.013925
(g-gl).g = 0.937E-01 g.g = 0.948E-01 gl.gl = 0.608E-01
g(Force) = 0.948E-01 g(Stress)= 0.000E+00 ortho =-0.135E-02
gamma = 1.54037
trial = 0.22504
opt step = 0.67716 (harmonic = 0.67716) maximal distance =0.04704431
next E = -116.336285 (d E = -0.03138)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3749681E-02 (-0.1145000E+01)
number of electron 54.0000080 magnetization 0.0000000
augmentation part 2.4589024 magnetization -0.0000002
free energy = -0.116318562262E+03 energy without entropy= -0.116330166891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1800386E-01 (-0.2539451E-01)
number of electron 54.0000080 magnetization 0.0000000
augmentation part 2.4644754 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9675
0.9675
free energy = -0.116336566123E+03 energy without entropy= -0.116348170988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8711905E-03 (-0.6671200E-03)
number of electron 54.0000080 magnetization 0.0000000
augmentation part 2.4625478 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6059
0.9757 2.2360
free energy = -0.116335694932E+03 energy without entropy= -0.116347298875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8773565E-03 (-0.6571288E-03)
number of electron 54.0000080 magnetization 0.0000000
augmentation part 2.4593866 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
2.2872 0.9185 0.9185
free energy = -0.116336572289E+03 energy without entropy= -0.116348176132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6299727E-04 (-0.1223054E-03)
number of electron 54.0000080 magnetization 0.0000000
augmentation part 2.4605671 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
2.4114 1.1127 1.1127 0.7957
free energy = -0.116336509291E+03 energy without entropy= -0.116348113446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1614822E-04 (-0.5505271E-04)
number of electron 54.0000080 magnetization 0.0000000
augmentation part 2.4617432 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
2.3765 1.0051 1.0051 0.9423 0.9423
free energy = -0.116336525440E+03 energy without entropy= -0.116348129718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5435591E-06 (-0.6623623E-05)
number of electron 54.0000080 magnetization 0.0000000
augmentation part 2.4617432 magnetization -0.0000000
free energy = -0.116336525983E+03 energy without entropy= -0.116348130259E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8244 2 -58.5446 3 -58.9234 4 -59.5103 5 -59.5384
6 -59.5385 7 -42.0360 8 -42.1836 9 -42.0880 10 -41.7680
11 -41.7890 12 -41.8156 13 -41.7652 14 -41.8347 15 -41.7673
16 -41.7919 17 -41.7857 18 -41.8366 19 -80.3246 20 -80.2816
21 -80.2429
E-fermi : -6.0347 XC(G=0): -0.2654 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4726 1.00000
2 -24.8241 1.00000
3 -24.7338 1.00000
4 -18.8778 1.00000
5 -16.9785 1.00000
6 -16.6381 1.00000
7 -16.3896 1.00000
8 -14.2245 1.00000
9 -12.8926 1.00000
10 -11.7675 1.00000
11 -11.5740 1.00000
12 -11.4826 1.00000
13 -10.8964 1.00000
14 -10.7923 1.00000
15 -10.6528 1.00000
16 -10.4752 1.00000
17 -10.3057 1.00000
18 -10.2506 1.00000
19 -9.6901 1.00000
20 -8.3721 1.00000
21 -7.6825 1.00000
22 -7.5031 1.00000
23 -6.9832 1.00000
24 -6.9467 1.00000
25 -6.7804 1.00000
26 -6.7215 1.00001
27 -6.2031 0.99999
28 -1.7523 -0.00000
29 -0.4853 0.00000
30 -0.1858 0.00000
31 -0.1277 0.00000
32 0.0541 0.00000
33 0.0762 0.00000
34 0.1108 0.00000
35 0.2507 0.00000
36 0.2713 0.00000
37 0.2885 0.00000
38 0.3206 0.00000
39 0.4348 0.00000
40 0.4555 0.00000
41 0.4576 0.00000
42 0.4705 0.00000
43 0.4900 0.00000
44 0.5149 0.00000
45 0.5315 0.00000
46 0.5855 0.00000
47 0.6269 0.00000
48 0.6489 0.00000
49 0.6804 0.00000
50 0.7035 0.00000
51 0.7181 0.00000
52 0.7841 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4726 1.00000
2 -24.8241 1.00000
3 -24.7338 1.00000
4 -18.8778 1.00000
5 -16.9785 1.00000
6 -16.6381 1.00000
7 -16.3896 1.00000
8 -14.2245 1.00000
9 -12.8926 1.00000
10 -11.7675 1.00000
11 -11.5740 1.00000
12 -11.4826 1.00000
13 -10.8964 1.00000
14 -10.7923 1.00000
15 -10.6528 1.00000
16 -10.4752 1.00000
17 -10.3057 1.00000
18 -10.2506 1.00000
19 -9.6901 1.00000
20 -8.3721 1.00000
21 -7.6825 1.00000
22 -7.5031 1.00000
23 -6.9832 1.00000
24 -6.9467 1.00000
25 -6.7804 1.00000
26 -6.7215 1.00001
27 -6.2031 0.99999
28 -1.7523 -0.00000
29 -0.4853 0.00000
30 -0.1858 0.00000
31 -0.1277 0.00000
32 0.0541 0.00000
33 0.0762 0.00000
34 0.1108 0.00000
35 0.2507 0.00000
36 0.2713 0.00000
37 0.2885 0.00000
38 0.3206 0.00000
39 0.4348 0.00000
40 0.4555 0.00000
41 0.4576 0.00000
42 0.4705 0.00000
43 0.4900 0.00000
44 0.5149 0.00000
45 0.5314 0.00000
46 0.5855 0.00000
47 0.6269 0.00000
48 0.6489 0.00000
49 0.6804 0.00000
50 0.7035 0.00000
51 0.7180 0.00000
52 0.7841 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.646 27.417 -0.007 0.007 0.000 -0.013 0.014 0.001
27.417 38.266 -0.009 0.010 0.000 -0.018 0.020 0.001
-0.007 -0.009 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.013 -0.018 8.125 0.003 -0.001 15.168 0.005 -0.001
0.014 0.020 0.003 8.126 0.001 0.005 15.170 0.001
0.001 0.001 -0.001 0.001 8.128 -0.001 0.001 15.173
pseudopotential strength for first ion, spin component: 2
19.646 27.417 -0.007 0.007 0.000 -0.013 0.014 0.001
27.417 38.266 -0.009 0.010 0.000 -0.018 0.020 0.001
-0.007 -0.009 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.013 -0.018 8.125 0.003 -0.001 15.168 0.005 -0.001
0.014 0.020 0.003 8.126 0.001 0.005 15.170 0.001
0.001 0.001 -0.001 0.001 8.128 -0.001 0.001 15.173
total augmentation occupancy for first ion, spin component: 1
11.444 -5.892 -0.563 1.174 -0.133 0.242 -0.495 0.058
-5.892 3.232 0.437 -0.856 0.092 -0.172 0.333 -0.038
-0.563 0.437 5.197 0.573 0.093 -1.620 -0.285 -0.030
1.174 -0.856 0.573 5.130 0.220 -0.284 -1.592 -0.102
-0.133 0.092 0.093 0.220 5.678 -0.030 -0.103 -1.834
0.242 -0.172 -1.620 -0.284 -0.030 0.530 0.123 0.009
-0.495 0.333 -0.285 -1.592 -0.103 0.123 0.516 0.042
0.058 -0.038 -0.030 -0.102 -1.834 0.009 0.042 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 1248.64703 2186.63317 1276.64336 67.54867 -280.39324 -244.56491
Hartree 1810.40834 2798.47766 2020.22145 33.42816 -232.86720 -207.28667
E(xc) -215.58492 -215.42601 -215.39802 0.24578 -0.13401 0.03537
Local -3618.41093 -5559.12064 -3865.21132 -98.95743 511.16113 450.00548
n-local -87.12793 -93.42021 -94.15798 -1.14998 -1.71132 -2.04638
augment 13.56714 15.48494 15.08272 0.25314 0.44931 0.52274
Kinetic 845.08663 863.14769 857.65848 -1.97480 3.38820 2.80943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4704940 -3.2792505 -4.2171729 -0.6064676 -0.1071296 -0.5249341
in kB -0.3298475 -0.4378284 -0.5630549 -0.0809724 -0.0143034 -0.0700865
external PRESSURE = -0.4435769 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.140E+02 -.931E+01 0.480E+02 0.138E+02 0.113E+02 -.498E+02 0.210E+00 -.189E+01 0.161E+01 0.225E-02 -.110E-01 0.965E-04
0.169E+02 -.752E+01 0.166E+03 -.175E+02 0.466E+01 -.164E+03 0.732E+00 0.317E+01 -.134E+01 0.319E-02 -.517E-02 -.662E-02
-.711E+02 -.199E+03 0.665E+02 0.712E+02 0.199E+03 -.666E+02 -.251E+00 -.569E+00 0.125E+00 0.310E-02 0.582E-03 -.102E-01
0.996E+02 0.201E+03 -.889E+02 -.102E+03 -.206E+03 0.934E+02 0.244E+01 0.408E+01 -.438E+01 0.500E-02 -.684E-02 -.614E-02
-.238E+03 0.379E+02 0.472E+02 0.244E+03 -.388E+02 -.506E+02 -.569E+01 0.765E+00 0.356E+01 0.120E-02 -.129E-01 0.310E-02
0.218E+03 -.117E+03 -.400E+01 -.223E+03 0.120E+03 0.193E+01 0.541E+01 -.280E+01 0.224E+01 -.628E-02 -.615E-02 0.572E-02
0.204E+02 0.650E+01 0.844E+02 -.222E+02 -.781E+01 -.894E+02 0.182E+01 0.128E+01 0.511E+01 0.861E-03 -.853E-03 -.277E-03
-.129E+02 -.632E+02 0.527E+02 0.134E+02 0.673E+02 -.571E+02 -.471E+00 -.397E+01 0.416E+01 0.453E-03 -.140E-02 0.263E-03
-.323E+02 -.568E+02 -.404E+02 0.341E+02 0.583E+02 0.455E+02 -.181E+01 -.159E+01 -.513E+01 0.841E-03 -.411E-03 -.353E-03
-.270E+02 0.789E+02 -.225E+02 0.305E+02 -.831E+02 0.235E+02 -.350E+01 0.422E+01 -.107E+01 0.309E-03 0.539E-04 -.144E-02
0.320E+02 0.123E+02 -.729E+02 -.331E+02 -.970E+01 0.775E+02 0.111E+01 -.263E+01 -.477E+01 0.410E-03 -.803E-03 -.441E-03
0.706E+02 0.519E+02 0.134E+02 -.754E+02 -.541E+02 -.153E+02 0.488E+01 0.212E+01 0.185E+01 0.128E-02 -.556E-03 -.721E-03
-.558E+02 0.674E+02 -.321E+01 0.577E+02 -.726E+02 0.369E+01 -.178E+01 0.528E+01 -.669E+00 -.664E-03 -.967E-03 -.669E-04
-.380E+02 -.319E+01 0.699E+02 0.374E+02 0.425E+01 -.749E+02 0.805E+00 -.123E+01 0.531E+01 0.292E-03 -.227E-02 -.429E-03
-.784E+02 -.349E+02 -.207E+02 0.822E+02 0.383E+02 0.227E+02 -.391E+01 -.340E+01 -.195E+01 0.705E-03 -.158E-02 0.318E-03
0.836E+02 0.240E+02 -.671E+01 -.878E+02 -.276E+02 0.695E+01 0.418E+01 0.365E+01 -.262E+00 -.750E-03 -.109E-02 0.680E-03
0.436E+02 -.666E+02 -.402E+02 -.449E+02 0.709E+02 0.433E+02 0.136E+01 -.442E+01 -.311E+01 -.126E-02 -.576E-03 0.816E-03
0.372E+02 -.413E+02 0.581E+02 -.367E+02 0.429E+02 -.631E+02 -.606E+00 -.168E+01 0.521E+01 -.966E-03 -.622E-03 -.750E-03
0.474E+02 0.181E+03 0.222E+03 -.461E+02 -.186E+03 -.258E+03 -.132E+01 0.541E+01 0.362E+02 -.898E-02 -.720E-02 -.820E-02
-.150E+03 0.192E+02 -.231E+03 0.148E+03 -.170E+02 0.267E+03 0.256E+01 -.200E+01 -.365E+02 0.424E-02 -.344E-01 0.993E-02
0.551E+02 -.848E+02 -.268E+03 -.432E+02 0.850E+02 0.303E+03 -.121E+02 0.139E-01 -.356E+02 -.130E-02 -.559E-02 0.200E-01
-----------------------------------------------------------------------------------------------
0.589E+01 -.371E+01 0.294E+02 -.639E-13 0.426E-13 0.568E-13 -.591E+01 0.381E+01 -.294E+02 0.393E-02 -.997E-01 0.534E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25656 10.23083 10.29945 -0.019459 0.110869 -0.194610
6.44515 11.34321 8.80923 0.123912 0.300016 0.152109
6.97626 12.56396 9.02859 -0.163334 -0.337675 -0.022542
5.05781 7.92541 10.79959 -0.058178 -0.130437 0.061266
8.89401 9.94394 10.32824 0.066491 -0.103105 0.135021
4.04838 11.51177 10.88814 -0.103337 0.039993 0.179851
6.08769 11.09322 7.80157 0.063680 -0.030616 0.104689
7.06748 13.31313 8.24504 0.048043 0.140300 -0.186604
7.32687 12.86920 10.02312 -0.016937 -0.042246 -0.088397
5.75127 7.09419 11.00966 -0.022765 0.035092 -0.027142
4.84650 8.46167 11.74548 0.093038 -0.043854 -0.139986
4.10604 7.51389 10.43331 0.023416 -0.038775 -0.102712
9.24535 8.90682 10.45030 0.098806 0.028636 -0.192486
8.71903 10.18274 9.25806 0.207836 -0.165375 0.237671
9.67160 10.62719 10.71965 -0.176230 -0.067870 -0.033296
3.22102 10.78287 10.93867 0.013376 0.015363 -0.018132
3.78091 12.38834 11.50552 0.076811 -0.116297 -0.092531
4.17911 11.83832 9.83577 -0.120268 -0.004498 0.242630
5.61083 8.79073 9.79177 -0.000132 0.104633 0.280784
7.69292 10.09830 11.09725 -0.004068 0.104927 -0.139711
5.25701 10.93558 11.41256 -0.130704 0.200919 -0.155873
-----------------------------------------------------------------------------------
total drift: -0.008747 0.003153 0.000932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3365259832 eV
energy without entropy= -116.3481302590 energy(sigma->0) = -116.34039408
d Force = 0.1429511E-01[ 0.614E-03, 0.280E-01] d Energy = 0.1421344E-01 0.817E-04
d Force = 0.1396352E+02[ 0.141E+02, 0.138E+02] d Ewald = 0.1396334E+02 0.185E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1032369E-01 (-0.1364239E+00)
number of electron 54.0000068 magnetization 0.0000000
augmentation part 2.4632411 magnetization 0.0000001
free energy = -0.116346849125E+03 energy without entropy= -0.116358456306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1912624E-02 (-0.2778094E-02)
number of electron 54.0000068 magnetization 0.0000000
augmentation part 2.4634049 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
1.0912
free energy = -0.116348761749E+03 energy without entropy= -0.116360368839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1615195E-03 (-0.8526979E-04)
number of electron 54.0000068 magnetization 0.0000000
augmentation part 2.4633279 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
0.9964 2.2060
free energy = -0.116348600229E+03 energy without entropy= -0.116360207414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6539444E-04 (-0.4899514E-04)
number of electron 54.0000068 magnetization 0.0000000
augmentation part 2.4631289 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.2440 1.1314 1.1314
free energy = -0.116348665624E+03 energy without entropy= -0.116360272929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4695419E-05 (-0.9888564E-05)
number of electron 54.0000068 magnetization 0.0000000
augmentation part 2.4631289 magnetization -0.0000000
free energy = -0.116348670319E+03 energy without entropy= -0.116360277669E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8248 2 -58.5313 3 -58.9110 4 -59.5163 5 -59.5314
6 -59.5231 7 -42.0135 8 -42.1228 9 -42.0857 10 -41.8028
11 -41.8050 12 -41.8296 13 -41.7895 14 -41.8679 15 -41.7683
16 -41.7897 17 -41.7945 18 -41.8413 19 -80.3388 20 -80.2722
21 -80.2229
E-fermi : -6.0326 XC(G=0): -0.2655 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4661 1.00000
2 -24.8181 1.00000
3 -24.7300 1.00000
4 -18.9140 1.00000
5 -16.9841 1.00000
6 -16.6544 1.00000
7 -16.3942 1.00000
8 -14.1992 1.00000
9 -12.8906 1.00000
10 -11.7695 1.00000
11 -11.5726 1.00000
12 -11.4769 1.00000
13 -10.9034 1.00000
14 -10.8050 1.00000
15 -10.6542 1.00000
16 -10.4899 1.00000
17 -10.3161 1.00000
18 -10.2406 1.00000
19 -9.7198 1.00000
20 -8.3536 1.00000
21 -7.6811 1.00000
22 -7.5064 1.00000
23 -6.9859 1.00000
24 -6.9496 1.00000
25 -6.7875 1.00000
26 -6.7071 1.00001
27 -6.2010 0.99999
28 -1.7070 -0.00000
29 -0.4897 0.00000
30 -0.1920 0.00000
31 -0.1298 0.00000
32 0.0510 0.00000
33 0.0700 0.00000
34 0.1147 0.00000
35 0.2477 0.00000
36 0.2716 0.00000
37 0.2876 0.00000
38 0.3187 0.00000
39 0.4308 0.00000
40 0.4529 0.00000
41 0.4577 0.00000
42 0.4677 0.00000
43 0.4880 0.00000
44 0.5134 0.00000
45 0.5368 0.00000
46 0.5839 0.00000
47 0.6335 0.00000
48 0.6472 0.00000
49 0.6873 0.00000
50 0.7064 0.00000
51 0.7180 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 -25.4661 1.00000
2 -24.8181 1.00000
3 -24.7300 1.00000
4 -18.9140 1.00000
5 -16.9841 1.00000
6 -16.6544 1.00000
7 -16.3942 1.00000
8 -14.1992 1.00000
9 -12.8906 1.00000
10 -11.7695 1.00000
11 -11.5726 1.00000
12 -11.4769 1.00000
13 -10.9034 1.00000
14 -10.8050 1.00000
15 -10.6542 1.00000
16 -10.4899 1.00000
17 -10.3161 1.00000
18 -10.2406 1.00000
19 -9.7198 1.00000
20 -8.3536 1.00000
21 -7.6811 1.00000
22 -7.5064 1.00000
23 -6.9859 1.00000
24 -6.9496 1.00000
25 -6.7875 1.00000
26 -6.7071 1.00001
27 -6.2010 0.99999
28 -1.7070 -0.00000
29 -0.4897 0.00000
30 -0.1920 0.00000
31 -0.1298 0.00000
32 0.0510 0.00000
33 0.0700 0.00000
34 0.1147 0.00000
35 0.2477 0.00000
36 0.2716 0.00000
37 0.2876 0.00000
38 0.3187 0.00000
39 0.4308 0.00000
40 0.4529 0.00000
41 0.4577 0.00000
42 0.4677 0.00000
43 0.4880 0.00000
44 0.5134 0.00000
45 0.5368 0.00000
46 0.5839 0.00000
47 0.6335 0.00000
48 0.6472 0.00000
49 0.6873 0.00000
50 0.7064 0.00000
51 0.7180 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
19.645 27.416 -0.007 0.007 0.000 -0.013 0.014 0.000
27.416 38.266 -0.010 0.010 0.000 -0.018 0.019 0.001
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.013 -0.018 8.125 0.003 -0.001 15.168 0.005 -0.001
0.014 0.019 0.003 8.126 0.001 0.005 15.170 0.001
0.000 0.001 -0.001 0.001 8.128 -0.001 0.001 15.173
pseudopotential strength for first ion, spin component: 2
19.645 27.416 -0.007 0.007 0.000 -0.013 0.014 0.000
27.416 38.266 -0.010 0.010 0.000 -0.018 0.019 0.001
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.013 -0.018 8.125 0.003 -0.001 15.168 0.005 -0.001
0.014 0.019 0.003 8.126 0.001 0.005 15.170 0.001
0.000 0.001 -0.001 0.001 8.128 -0.001 0.001 15.173
total augmentation occupancy for first ion, spin component: 1
11.406 -5.870 -0.605 1.142 -0.133 0.259 -0.482 0.058
-5.870 3.219 0.463 -0.837 0.092 -0.181 0.325 -0.038
-0.605 0.463 5.207 0.568 0.114 -1.623 -0.283 -0.037
1.142 -0.837 0.568 5.098 0.235 -0.282 -1.581 -0.109
-0.133 0.092 0.114 0.235 5.654 -0.037 -0.109 -1.825
0.259 -0.181 -1.623 -0.282 -0.037 0.531 0.123 0.012
-0.482 0.325 -0.283 -1.581 -0.109 0.123 0.512 0.045
0.058 -0.038 -0.037 -0.109 -1.825 0.012 0.045 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 1248.01041 2187.53833 1275.32135 67.29998 -279.18881 -243.63261
Hartree 1810.37848 2797.47271 2020.13324 32.27828 -232.47669 -207.15197
E(xc) -215.64270 -215.48190 -215.45297 0.24695 -0.12893 0.03660
Local -3617.84019 -5558.47212 -3863.99477 -97.32140 509.83785 449.15311
n-local -87.28283 -93.47815 -94.33743 -1.09207 -1.74141 -2.01717
augment 13.56072 15.47165 15.08665 0.25082 0.44915 0.51476
Kinetic 845.47207 863.38364 858.13340 -2.03610 3.23247 2.71177
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3998930 -2.6216809 -4.1663775 -0.3735498 -0.0163658 -0.3855127
in kB -0.3204212 -0.3500331 -0.5562730 -0.0498744 -0.0021851 -0.0514716
external PRESSURE = -0.4089091 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.142E+02 -.102E+02 0.476E+02 0.140E+02 0.122E+02 -.494E+02 0.193E+00 -.173E+01 0.175E+01 0.198E-02 -.841E-02 -.665E-03
0.169E+02 -.655E+01 0.165E+03 -.176E+02 0.342E+01 -.163E+03 0.609E+00 0.293E+01 -.137E+01 0.527E-02 -.954E-03 -.594E-03
-.714E+02 -.200E+03 0.667E+02 0.716E+02 0.201E+03 -.669E+02 -.174E+00 -.399E+00 0.488E-01 0.960E-03 -.773E-02 -.319E-02
0.995E+02 0.202E+03 -.888E+02 -.102E+03 -.206E+03 0.932E+02 0.242E+01 0.416E+01 -.440E+01 0.350E-02 -.663E-02 -.276E-02
-.238E+03 0.381E+02 0.467E+02 0.244E+03 -.389E+02 -.500E+02 -.569E+01 0.789E+00 0.356E+01 0.858E-03 -.725E-02 -.527E-03
0.218E+03 -.117E+03 -.414E+01 -.224E+03 0.120E+03 0.211E+01 0.542E+01 -.280E+01 0.221E+01 0.100E-03 -.496E-02 0.390E-02
0.205E+02 0.696E+01 0.842E+02 -.222E+02 -.828E+01 -.892E+02 0.183E+01 0.133E+01 0.506E+01 0.746E-03 -.104E-02 -.173E-03
-.129E+02 -.627E+02 0.529E+02 0.134E+02 0.666E+02 -.571E+02 -.470E+00 -.387E+01 0.413E+01 0.473E-03 -.105E-02 0.342E-03
-.324E+02 -.571E+02 -.402E+02 0.342E+02 0.587E+02 0.453E+02 -.182E+01 -.164E+01 -.512E+01 0.566E-03 -.138E-02 -.875E-04
-.275E+02 0.790E+02 -.222E+02 0.310E+02 -.833E+02 0.233E+02 -.357E+01 0.423E+01 -.105E+01 0.190E-03 -.782E-03 -.645E-03
0.320E+02 0.124E+02 -.730E+02 -.330E+02 -.980E+01 0.776E+02 0.111E+01 -.263E+01 -.479E+01 0.469E-03 -.110E-02 -.218E-03
0.705E+02 0.520E+02 0.136E+02 -.754E+02 -.542E+02 -.156E+02 0.488E+01 0.212E+01 0.187E+01 0.669E-03 -.117E-02 -.338E-03
-.558E+02 0.675E+02 -.328E+01 0.578E+02 -.728E+02 0.378E+01 -.179E+01 0.532E+01 -.674E+00 -.661E-03 -.499E-03 -.623E-03
-.381E+02 -.320E+01 0.699E+02 0.375E+02 0.431E+01 -.752E+02 0.786E+00 -.124E+01 0.537E+01 0.463E-04 -.155E-02 -.407E-05
-.783E+02 -.351E+02 -.210E+02 0.821E+02 0.384E+02 0.230E+02 -.389E+01 -.342E+01 -.198E+01 -.588E-04 -.130E-02 -.589E-03
0.836E+02 0.242E+02 -.687E+01 -.878E+02 -.279E+02 0.712E+01 0.417E+01 0.367E+01 -.270E+00 0.504E-03 -.732E-03 0.159E-03
0.436E+02 -.666E+02 -.405E+02 -.449E+02 0.710E+02 0.435E+02 0.136E+01 -.443E+01 -.314E+01 0.115E-04 -.125E-02 -.211E-03
0.373E+02 -.412E+02 0.581E+02 -.368E+02 0.429E+02 -.632E+02 -.590E+00 -.168E+01 0.523E+01 0.108E-03 -.104E-02 0.233E-03
0.488E+02 0.180E+03 0.222E+03 -.477E+02 -.185E+03 -.258E+03 -.105E+01 0.531E+01 0.361E+02 -.169E-02 -.337E-02 -.104E-02
-.150E+03 0.196E+02 -.230E+03 0.147E+03 -.175E+02 0.267E+03 0.260E+01 -.195E+01 -.364E+02 0.278E-02 -.156E-01 -.197E-02
0.538E+02 -.852E+02 -.267E+03 -.416E+02 0.854E+02 0.302E+03 -.123E+02 -.750E-01 -.355E+02 -.409E-02 -.206E-02 0.353E-02
-----------------------------------------------------------------------------------------------
0.592E+01 -.390E+01 0.294E+02 0.711E-14 -.284E-13 0.114E-12 -.594E+01 0.398E+01 -.294E+02 0.127E-01 -.699E-01 -.547E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25569 10.23203 10.29889 -0.008830 0.231275 -0.095236
6.44929 11.34936 8.81094 -0.117459 -0.203199 0.055141
6.97474 12.56330 9.02362 0.042619 0.212945 -0.120758
5.05824 7.92549 10.79693 -0.087048 -0.059771 0.015371
8.89573 9.93928 10.33097 0.040915 -0.047783 0.237924
4.04510 11.51264 10.89306 -0.077289 -0.006845 0.182034
6.08866 11.08842 7.80512 0.092957 0.004081 0.142654
7.06754 13.31010 8.23036 0.031606 0.031426 -0.051701
7.32684 12.87881 10.01381 -0.015334 -0.045773 -0.063984
5.75606 7.10019 11.00093 0.015739 -0.037245 -0.002074
4.84715 8.45918 11.74313 0.079317 -0.039363 -0.109333
4.10835 7.51352 10.42772 0.012895 -0.054326 -0.088385
9.24641 8.90450 10.45326 0.121874 -0.038829 -0.172464
8.72617 10.17706 9.26369 0.173979 -0.135242 0.129638
9.66947 10.62411 10.72598 -0.152529 -0.069984 -0.033915
3.22135 10.78074 10.94502 -0.012144 0.008611 -0.015686
3.77883 12.38617 11.51162 0.046035 -0.064401 -0.065777
4.17202 11.83899 9.84168 -0.114174 0.013760 0.199538
5.60595 8.79668 9.79162 -0.002362 0.073482 0.222346
7.69249 10.09439 11.09768 -0.035417 0.089497 -0.162144
5.25573 10.94039 11.41496 -0.035348 0.137686 -0.203192
-----------------------------------------------------------------------------------
total drift: -0.003543 0.002644 -0.018495
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3486703191 eV
energy without entropy= -116.3602776688 energy(sigma->0) = -116.35253944
d Force = 0.1213045E-01[ 0.784E-02, 0.164E-01] d Energy = 0.1214434E-01-0.139E-04
d Force = 0.1053448E+01[ 0.107E+01, 0.104E+01] d Ewald = 0.1053459E+01-0.113E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012144 1 .order -0.012130 -0.016421 -0.007840
(g-gl).g = 0.443E-01 g.g = 0.514E-01 gl.gl = 0.948E-01
g(Force) = 0.514E-01 g(Stress)= 0.000E+00 ortho = 0.136E-02
gamma = 0.46789
trial = 0.31546
opt step = 0.60366 (harmonic = 0.60366) maximal distance =0.01839216
next E = -116.352237 (d E = -0.01571)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1914303E-02 (-0.1137928E+00)
number of electron 54.0000049 magnetization 0.0000000
augmentation part 2.4648920 magnetization 0.0000000
free energy = -0.116350579927E+03 energy without entropy= -0.116362191208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1611429E-02 (-0.2317985E-02)
number of electron 54.0000049 magnetization 0.0000000
augmentation part 2.4650698 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0923
1.0923
free energy = -0.116352191355E+03 energy without entropy= -0.116363802582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1488426E-03 (-0.7151935E-04)
number of electron 54.0000049 magnetization 0.0000000
augmentation part 2.4649649 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6006
0.9939 2.2073
free energy = -0.116352042513E+03 energy without entropy= -0.116363653822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5005868E-04 (-0.3956403E-04)
number of electron 54.0000049 magnetization 0.0000000
augmentation part 2.4648017 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
2.2411 1.1180 1.2068
free energy = -0.116352092572E+03 energy without entropy= -0.116363703994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5694641E-05 (-0.8671262E-05)
number of electron 54.0000049 magnetization 0.0000000
augmentation part 2.4648017 magnetization 0.0000000
free energy = -0.116352098266E+03 energy without entropy= -0.116363709765E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8253 2 -58.5202 3 -58.9002 4 -59.5214 5 -59.5256
6 -59.5103 7 -41.9918 8 -42.0665 9 -42.0831 10 -41.8341
11 -41.8198 12 -41.8419 13 -41.8109 14 -41.8984 15 -41.7688
16 -41.7864 17 -41.8017 18 -41.8450 19 -80.3500 20 -80.2642
21 -80.2052
E-fermi : -6.0300 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 -25.4610 1.00000
2 -24.8146 1.00000
3 -24.7234 1.00000
4 -18.9480 1.00000
5 -16.9897 1.00000
6 -16.6688 1.00000
7 -16.3978 1.00000
8 -14.1759 1.00000
9 -12.8886 1.00000
10 -11.7712 1.00000
11 -11.5716 1.00000
12 -11.4712 1.00000
13 -10.9101 1.00000
14 -10.8166 1.00000
15 -10.6550 1.00000
16 -10.5028 1.00000
17 -10.3249 1.00000
18 -10.2309 1.00000
19 -9.7465 1.00000
20 -8.3366 1.00000
21 -7.6796 1.00000
22 -7.5098 1.00000
23 -7.0089 1.00000
24 -6.9328 1.00000
25 -6.7928 1.00000
26 -6.6931 1.00001
27 -6.1984 0.99999
28 -1.6653 -0.00000
29 -0.4906 0.00000
30 -0.1932 0.00000
31 -0.1283 0.00000
32 0.0492 0.00000
33 0.0679 0.00000
34 0.1171 0.00000
35 0.2447 0.00000
36 0.2710 0.00000
37 0.2872 0.00000
38 0.3186 0.00000
39 0.4274 0.00000
40 0.4522 0.00000
41 0.4574 0.00000
42 0.4677 0.00000
43 0.4879 0.00000
44 0.5122 0.00000
45 0.5384 0.00000
46 0.5827 0.00000
47 0.6359 0.00000
48 0.6457 0.00000
49 0.6894 0.00000
50 0.7068 0.00000
51 0.7177 0.00000
52 0.7849 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4610 1.00000
2 -24.8146 1.00000
3 -24.7234 1.00000
4 -18.9480 1.00000
5 -16.9897 1.00000
6 -16.6688 1.00000
7 -16.3978 1.00000
8 -14.1759 1.00000
9 -12.8886 1.00000
10 -11.7712 1.00000
11 -11.5716 1.00000
12 -11.4712 1.00000
13 -10.9101 1.00000
14 -10.8166 1.00000
15 -10.6550 1.00000
16 -10.5028 1.00000
17 -10.3249 1.00000
18 -10.2309 1.00000
19 -9.7465 1.00000
20 -8.3366 1.00000
21 -7.6796 1.00000
22 -7.5098 1.00000
23 -7.0089 1.00000
24 -6.9328 1.00000
25 -6.7928 1.00000
26 -6.6931 1.00001
27 -6.1984 0.99999
28 -1.6653 -0.00000
29 -0.4906 0.00000
30 -0.1932 0.00000
31 -0.1283 0.00000
32 0.0492 0.00000
33 0.0679 0.00000
34 0.1171 0.00000
35 0.2447 0.00000
36 0.2710 0.00000
37 0.2872 0.00000
38 0.3186 0.00000
39 0.4274 0.00000
40 0.4522 0.00000
41 0.4574 0.00000
42 0.4677 0.00000
43 0.4879 0.00000
44 0.5122 0.00000
45 0.5384 0.00000
46 0.5827 0.00000
47 0.6359 0.00000
48 0.6457 0.00000
49 0.6894 0.00000
50 0.7068 0.00000
51 0.7177 0.00000
52 0.7849 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.645 27.416 -0.007 0.007 0.000 -0.014 0.013 0.000
27.416 38.265 -0.010 0.010 0.000 -0.019 0.019 0.000
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.000 0.000 4.356 -0.001 0.001 8.127
-0.014 -0.019 8.125 0.003 -0.001 15.168 0.005 -0.001
0.013 0.019 0.003 8.126 0.001 0.005 15.169 0.001
0.000 0.000 -0.001 0.001 8.127 -0.001 0.001 15.172
pseudopotential strength for first ion, spin component: 2
19.645 27.416 -0.007 0.007 0.000 -0.014 0.013 0.000
27.416 38.265 -0.010 0.010 0.000 -0.019 0.019 0.000
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.000 0.000 4.356 -0.001 0.001 8.127
-0.014 -0.019 8.125 0.003 -0.001 15.168 0.005 -0.001
0.013 0.019 0.003 8.126 0.001 0.005 15.169 0.001
0.000 0.000 -0.001 0.001 8.127 -0.001 0.001 15.172
total augmentation occupancy for first ion, spin component: 1
11.373 -5.850 -0.650 1.110 -0.136 0.276 -0.469 0.059
-5.850 3.208 0.491 -0.817 0.094 -0.192 0.317 -0.039
-0.650 0.491 5.217 0.565 0.135 -1.626 -0.282 -0.045
1.110 -0.817 0.565 5.068 0.250 -0.282 -1.570 -0.115
-0.136 0.094 0.135 0.250 5.632 -0.045 -0.115 -1.817
0.276 -0.192 -1.626 -0.282 -0.045 0.532 0.122 0.015
-0.469 0.317 -0.282 -1.570 -0.115 0.122 0.508 0.047
0.059 -0.039 -0.045 -0.115 -1.817 0.015 0.047 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 1247.41583 2188.38704 1274.07537 67.06715 -278.09206 -242.79978
Hartree 1810.33941 2796.56182 2020.04912 31.22660 -232.11702 -207.03148
E(xc) -215.69557 -215.53282 -215.50298 0.24801 -0.12450 0.03771
Local -3617.29128 -5557.89468 -3862.84616 -95.81983 508.62620 448.39023
n-local -87.41666 -93.52664 -94.49632 -1.03732 -1.76911 -1.99639
augment 13.55470 15.45945 15.09012 0.24857 0.44894 0.50776
Kinetic 845.83070 863.60319 858.57346 -2.09442 3.09061 2.62561
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3187261 -1.9984811 -4.1132545 -0.1612557 0.0630637 -0.2663328
in kB -0.3095842 -0.2668268 -0.5491803 -0.0215300 0.0084199 -0.0355594
external PRESSURE = -0.3751971 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.111E+02 0.473E+02 0.141E+02 0.130E+02 -.491E+02 0.179E+00 -.159E+01 0.187E+01 0.235E-02 -.753E-02 0.197E-03
0.168E+02 -.563E+01 0.164E+03 -.177E+02 0.224E+01 -.163E+03 0.492E+00 0.270E+01 -.141E+01 0.472E-02 -.183E-02 -.673E-03
-.717E+02 -.202E+03 0.670E+02 0.720E+02 0.203E+03 -.672E+02 -.990E-01 -.239E+00 -.157E-01 0.148E-02 -.623E-02 -.269E-02
0.993E+02 0.202E+03 -.886E+02 -.102E+03 -.206E+03 0.930E+02 0.240E+01 0.424E+01 -.443E+01 0.267E-02 -.727E-02 -.166E-02
-.238E+03 0.383E+02 0.462E+02 0.244E+03 -.391E+02 -.495E+02 -.570E+01 0.813E+00 0.356E+01 0.233E-04 -.658E-02 -.305E-03
0.218E+03 -.117E+03 -.427E+01 -.224E+03 0.119E+03 0.228E+01 0.542E+01 -.281E+01 0.217E+01 0.123E-02 -.524E-02 0.348E-02
0.205E+02 0.737E+01 0.841E+02 -.222E+02 -.871E+01 -.889E+02 0.183E+01 0.138E+01 0.501E+01 0.613E-03 -.121E-02 -.426E-03
-.129E+02 -.622E+02 0.531E+02 0.134E+02 0.659E+02 -.571E+02 -.469E+00 -.379E+01 0.410E+01 0.525E-03 -.821E-03 0.232E-03
-.324E+02 -.574E+02 -.401E+02 0.342E+02 0.590E+02 0.451E+02 -.183E+01 -.170E+01 -.510E+01 0.630E-03 -.116E-02 0.251E-05
-.278E+02 0.791E+02 -.219E+02 0.315E+02 -.834E+02 0.230E+02 -.362E+01 0.424E+01 -.103E+01 0.242E-03 -.100E-02 -.536E-03
0.320E+02 0.125E+02 -.730E+02 -.330E+02 -.989E+01 0.778E+02 0.111E+01 -.263E+01 -.481E+01 0.420E-03 -.109E-02 -.582E-04
0.705E+02 0.521E+02 0.138E+02 -.753E+02 -.543E+02 -.158E+02 0.488E+01 0.212E+01 0.189E+01 0.436E-03 -.134E-02 -.356E-03
-.559E+02 0.676E+02 -.334E+01 0.578E+02 -.730E+02 0.386E+01 -.180E+01 0.535E+01 -.679E+00 -.614E-03 -.628E-03 -.590E-03
-.382E+02 -.321E+01 0.700E+02 0.376E+02 0.435E+01 -.754E+02 0.769E+00 -.125E+01 0.542E+01 0.160E-04 -.145E-02 -.154E-03
-.782E+02 -.352E+02 -.213E+02 0.820E+02 0.385E+02 0.232E+02 -.388E+01 -.343E+01 -.200E+01 -.147E-04 -.112E-02 -.517E-03
0.835E+02 0.244E+02 -.701E+01 -.877E+02 -.281E+02 0.728E+01 0.416E+01 0.369E+01 -.278E+00 0.499E-03 -.903E-03 0.107E-03
0.437E+02 -.666E+02 -.407E+02 -.450E+02 0.711E+02 0.438E+02 0.136E+01 -.445E+01 -.317E+01 0.110E-03 -.108E-02 -.119E-03
0.374E+02 -.412E+02 0.582E+02 -.369E+02 0.429E+02 -.633E+02 -.575E+00 -.169E+01 0.525E+01 0.224E-03 -.103E-02 0.833E-04
0.500E+02 0.179E+03 0.222E+03 -.492E+02 -.184E+03 -.258E+03 -.805E+00 0.521E+01 0.360E+02 -.665E-03 -.276E-02 -.135E-02
-.149E+03 0.200E+02 -.230E+03 0.147E+03 -.180E+02 0.266E+03 0.264E+01 -.190E+01 -.364E+02 0.187E-02 -.142E-01 -.136E-02
0.526E+02 -.856E+02 -.267E+03 -.401E+02 0.858E+02 0.302E+03 -.124E+02 -.156E+00 -.354E+02 -.201E-02 -.366E-02 0.285E-02
-----------------------------------------------------------------------------------------------
0.594E+01 -.405E+01 0.294E+02 -.213E-13 -.568E-13 0.171E-12 -.596E+01 0.412E+01 -.294E+02 0.147E-01 -.681E-01 -.384E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25490 10.23313 10.29838 0.002396 0.339442 -0.003857
6.45307 11.35498 8.81250 -0.348337 -0.688578 -0.036155
6.97335 12.56270 9.01908 0.241477 0.731887 -0.202200
5.05865 7.92556 10.79449 -0.113674 0.003338 -0.025488
8.89730 9.93501 10.33347 0.017767 0.006520 0.331146
4.04210 11.51343 10.89754 -0.054009 -0.049934 0.181480
6.08955 11.08404 7.80837 0.120581 0.037114 0.178135
7.06759 13.30733 8.21696 0.016666 -0.062878 0.068524
7.32681 12.88759 10.00530 -0.014834 -0.049323 -0.045287
5.76044 7.10566 10.99296 0.051230 -0.103021 0.020049
4.84775 8.45690 11.74098 0.066874 -0.035648 -0.082146
4.11046 7.51317 10.42261 0.003400 -0.068629 -0.075622
9.24737 8.90237 10.45596 0.143042 -0.100466 -0.154942
8.73269 10.17188 9.26884 0.143714 -0.107143 0.029268
9.66752 10.62130 10.73176 -0.132243 -0.072687 -0.035926
3.22165 10.77878 10.95082 -0.034330 0.003055 -0.014162
3.77693 12.38419 11.51719 0.018368 -0.017549 -0.042470
4.16554 11.83961 9.84708 -0.108643 0.030259 0.160404
5.60149 8.80212 9.79148 -0.004595 0.046169 0.176770
7.69210 10.09081 11.09807 -0.064824 0.078091 -0.180594
5.25456 10.94478 11.41716 0.049975 0.079982 -0.246927
-----------------------------------------------------------------------------------
total drift: -0.000305 -0.000516 -0.019083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3520982662 eV
energy without entropy= -116.3637097650 energy(sigma->0) = -116.35596877
d Force = 0.3459967E-02[-0.242E-03, 0.716E-02] d Energy = 0.3427947E-02 0.320E-04
d Force = 0.9918445E+00[ 0.101E+01, 0.978E+00] d Ewald = 0.9918536E+00-0.904E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7750045E-02 (-0.4947158E-01)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4664078 magnetization 0.0000000
free energy = -0.116359842617E+03 energy without entropy= -0.116371455619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6380839E-03 (-0.8863091E-03)
number of electron 54.0000034 magnetization 0.0000000
augmentation part 2.4662826 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
1.1311
free energy = -0.116360480700E+03 energy without entropy= -0.116372093541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8742854E-05 (-0.2764170E-04)
number of electron 54.0000034 magnetization 0.0000000
augmentation part 2.4662588 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
0.9588 2.3507
free energy = -0.116360471958E+03 energy without entropy= -0.116372084903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4433188E-04 (-0.1214006E-04)
number of electron 54.0000034 magnetization 0.0000000
augmentation part 2.4662613 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
2.3381 1.0501 1.0501
free energy = -0.116360516289E+03 energy without entropy= -0.116372129416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7008253E-05 (-0.2395680E-05)
number of electron 54.0000034 magnetization 0.0000000
augmentation part 2.4662613 magnetization -0.0000000
free energy = -0.116360523298E+03 energy without entropy= -0.116372136407E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8225 2 -58.5190 3 -58.9036 4 -59.5195 5 -59.5207
6 -59.5019 7 -41.9999 8 -42.0719 9 -42.0940 10 -41.8414
11 -41.8293 12 -41.8494 13 -41.8192 14 -41.9020 15 -41.7795
16 -41.7872 17 -41.8110 18 -41.8429 19 -80.3459 20 -80.2637
21 -80.2006
E-fermi : -6.0279 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 -25.4606 1.00000
2 -24.8152 1.00000
3 -24.7239 1.00000
4 -18.9418 1.00000
5 -16.9958 1.00000
6 -16.6728 1.00000
7 -16.4022 1.00000
8 -14.1850 1.00000
9 -12.8909 1.00000
10 -11.7725 1.00000
11 -11.5730 1.00000
12 -11.4733 1.00000
13 -10.9119 1.00000
14 -10.8199 1.00000
15 -10.6607 1.00000
16 -10.5089 1.00000
17 -10.3305 1.00000
18 -10.2340 1.00000
19 -9.7479 1.00000
20 -8.3387 1.00000
21 -7.6837 1.00000
22 -7.5074 1.00000
23 -7.0039 1.00000
24 -6.9284 1.00000
25 -6.7918 1.00000
26 -6.6875 1.00002
27 -6.1963 0.99998
28 -1.6749 -0.00000
29 -0.4910 0.00000
30 -0.1931 0.00000
31 -0.1267 0.00000
32 0.0511 0.00000
33 0.0672 0.00000
34 0.1188 0.00000
35 0.2456 0.00000
36 0.2757 0.00000
37 0.2906 0.00000
38 0.3227 0.00000
39 0.4291 0.00000
40 0.4549 0.00000
41 0.4593 0.00000
42 0.4711 0.00000
43 0.4904 0.00000
44 0.5138 0.00000
45 0.5446 0.00000
46 0.5850 0.00000
47 0.6430 0.00000
48 0.6524 0.00000
49 0.6940 0.00000
50 0.7113 0.00000
51 0.7215 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 -25.4606 1.00000
2 -24.8152 1.00000
3 -24.7239 1.00000
4 -18.9418 1.00000
5 -16.9958 1.00000
6 -16.6728 1.00000
7 -16.4022 1.00000
8 -14.1850 1.00000
9 -12.8909 1.00000
10 -11.7725 1.00000
11 -11.5730 1.00000
12 -11.4733 1.00000
13 -10.9119 1.00000
14 -10.8199 1.00000
15 -10.6607 1.00000
16 -10.5089 1.00000
17 -10.3305 1.00000
18 -10.2340 1.00000
19 -9.7479 1.00000
20 -8.3387 1.00000
21 -7.6837 1.00000
22 -7.5074 1.00000
23 -7.0039 1.00000
24 -6.9284 1.00000
25 -6.7918 1.00000
26 -6.6875 1.00002
27 -6.1963 0.99998
28 -1.6749 -0.00000
29 -0.4910 0.00000
30 -0.1931 0.00000
31 -0.1267 0.00000
32 0.0511 0.00000
33 0.0672 0.00000
34 0.1188 0.00000
35 0.2456 0.00000
36 0.2757 0.00000
37 0.2907 0.00000
38 0.3227 0.00000
39 0.4291 0.00000
40 0.4549 0.00000
41 0.4593 0.00000
42 0.4711 0.00000
43 0.4904 0.00000
44 0.5138 0.00000
45 0.5446 0.00000
46 0.5850 0.00000
47 0.6430 0.00000
48 0.6524 0.00000
49 0.6940 0.00000
50 0.7113 0.00000
51 0.7215 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
19.645 27.415 -0.007 0.007 0.000 -0.014 0.013 0.000
27.415 38.265 -0.010 0.010 0.000 -0.019 0.019 0.000
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.000 0.000 4.356 -0.001 0.001 8.127
-0.014 -0.019 8.125 0.003 -0.001 15.167 0.005 -0.001
0.013 0.019 0.003 8.126 0.001 0.005 15.169 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
19.645 27.415 -0.007 0.007 0.000 -0.014 0.013 0.000
27.415 38.265 -0.010 0.010 0.000 -0.019 0.019 0.000
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.000 0.000 4.356 -0.001 0.001 8.127
-0.014 -0.019 8.125 0.003 -0.001 15.167 0.005 -0.001
0.013 0.019 0.003 8.126 0.001 0.005 15.169 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
11.378 -5.852 -0.660 1.094 -0.136 0.280 -0.463 0.060
-5.852 3.209 0.498 -0.808 0.095 -0.195 0.313 -0.039
-0.660 0.498 5.224 0.555 0.138 -1.629 -0.279 -0.046
1.094 -0.808 0.555 5.070 0.251 -0.278 -1.570 -0.116
-0.136 0.095 0.138 0.251 5.631 -0.047 -0.116 -1.816
0.280 -0.195 -1.629 -0.278 -0.047 0.533 0.121 0.016
-0.463 0.313 -0.279 -1.570 -0.116 0.121 0.508 0.047
0.060 -0.039 -0.046 -0.116 -1.816 0.016 0.047 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 1248.02323 2188.16395 1273.10149 66.24110 -277.79045 -242.68299
Hartree 1810.72761 2796.20316 2019.41165 30.57144 -231.80485 -206.99740
E(xc) -215.72820 -215.56719 -215.53874 0.24769 -0.12181 0.03776
Local -3618.20696 -5557.28036 -3861.23221 -94.38251 508.06266 448.29036
n-local -87.48974 -93.57936 -94.61551 -1.03273 -1.80091 -2.00209
augment 13.55447 15.46460 15.10704 0.25072 0.45070 0.50624
Kinetic 845.90662 863.70625 858.97655 -2.07293 3.03068 2.62924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2688312 -1.9448038 -3.8455869 -0.1772117 0.0260254 -0.2188602
in kB -0.3029225 -0.2596600 -0.5134427 -0.0236604 0.0034748 -0.0292211
external PRESSURE = -0.3586751 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.116E+02 0.471E+02 0.143E+02 0.135E+02 -.490E+02 0.179E+00 -.157E+01 0.196E+01 0.129E-02 -.439E-02 -.464E-03
0.164E+02 -.597E+01 0.164E+03 -.172E+02 0.268E+01 -.162E+03 0.490E+00 0.272E+01 -.142E+01 0.130E-02 -.471E-02 -.277E-02
-.714E+02 -.201E+03 0.673E+02 0.717E+02 0.202E+03 -.675E+02 -.112E+00 -.295E+00 -.340E-01 0.298E-02 0.152E-02 -.381E-02
0.993E+02 0.203E+03 -.885E+02 -.102E+03 -.207E+03 0.928E+02 0.241E+01 0.427E+01 -.444E+01 0.151E-02 -.365E-02 -.205E-02
-.238E+03 0.385E+02 0.457E+02 0.243E+03 -.393E+02 -.489E+02 -.573E+01 0.813E+00 0.351E+01 0.202E-02 -.434E-02 0.747E-03
0.219E+03 -.116E+03 -.459E+01 -.224E+03 0.119E+03 0.260E+01 0.545E+01 -.281E+01 0.213E+01 0.315E-03 -.250E-02 0.386E-02
0.205E+02 0.754E+01 0.841E+02 -.223E+02 -.891E+01 -.890E+02 0.184E+01 0.140E+01 0.503E+01 0.435E-03 -.833E-03 -.477E-03
-.129E+02 -.619E+02 0.534E+02 0.134E+02 0.657E+02 -.574E+02 -.469E+00 -.376E+01 0.413E+01 0.567E-03 -.657E-04 -.189E-03
-.324E+02 -.574E+02 -.400E+02 0.342E+02 0.591E+02 0.451E+02 -.183E+01 -.171E+01 -.511E+01 0.700E-03 -.214E-04 0.329E-04
-.281E+02 0.791E+02 -.218E+02 0.318E+02 -.834E+02 0.228E+02 -.365E+01 0.424E+01 -.102E+01 0.109E-03 -.424E-03 -.573E-03
0.319E+02 0.125E+02 -.731E+02 -.330E+02 -.993E+01 0.779E+02 0.111E+01 -.264E+01 -.482E+01 0.345E-03 -.607E-03 -.369E-03
0.704E+02 0.522E+02 0.139E+02 -.753E+02 -.545E+02 -.159E+02 0.489E+01 0.213E+01 0.191E+01 0.548E-03 -.625E-03 -.377E-03
-.559E+02 0.676E+02 -.328E+01 0.578E+02 -.731E+02 0.381E+01 -.181E+01 0.536E+01 -.664E+00 -.248E-03 0.493E-04 -.303E-03
-.384E+02 -.318E+01 0.700E+02 0.377E+02 0.433E+01 -.755E+02 0.751E+00 -.124E+01 0.544E+01 0.291E-03 -.102E-02 0.220E-03
-.782E+02 -.353E+02 -.214E+02 0.820E+02 0.387E+02 0.234E+02 -.388E+01 -.346E+01 -.201E+01 -.137E-03 -.101E-02 -.323E-03
0.835E+02 0.246E+02 -.708E+01 -.877E+02 -.283E+02 0.735E+01 0.416E+01 0.371E+01 -.276E+00 0.614E-03 -.164E-04 0.256E-03
0.437E+02 -.667E+02 -.408E+02 -.450E+02 0.712E+02 0.440E+02 0.136E+01 -.447E+01 -.319E+01 0.190E-03 -.108E-02 -.176E-03
0.375E+02 -.412E+02 0.582E+02 -.370E+02 0.430E+02 -.633E+02 -.565E+00 -.169E+01 0.526E+01 0.406E-04 -.626E-03 0.549E-03
0.506E+02 0.178E+03 0.222E+03 -.499E+02 -.183E+03 -.258E+03 -.699E+00 0.510E+01 0.360E+02 -.317E-02 -.192E-03 0.899E-03
-.149E+03 0.202E+02 -.229E+03 0.146E+03 -.183E+02 0.266E+03 0.274E+01 -.185E+01 -.363E+02 0.351E-02 -.909E-02 -.273E-02
0.518E+02 -.860E+02 -.266E+03 -.391E+02 0.862E+02 0.301E+03 -.126E+02 -.206E+00 -.353E+02 -.356E-02 0.261E-02 0.201E-03
-----------------------------------------------------------------------------------------------
0.592E+01 -.401E+01 0.293E+02 -.639E-13 0.142E-13 0.568E-13 -.593E+01 0.403E+01 -.293E+02 0.965E-02 -.310E-01 -.785E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25440 10.23546 10.29803 -0.000769 0.333863 0.045481
6.45380 11.35525 8.81332 -0.306256 -0.580414 -0.016067
6.97363 12.56584 9.01521 0.194238 0.610243 -0.236460
5.05835 7.92561 10.79282 -0.093424 0.023432 -0.049287
8.89839 9.93232 10.33666 -0.015414 0.013481 0.308418
4.03992 11.51369 10.90128 -0.033839 -0.071841 0.144563
6.09070 11.08142 7.81130 0.108909 0.030223 0.136448
7.06771 13.30526 8.20873 0.017116 -0.050708 0.070556
7.32671 12.89296 9.99965 -0.004212 -0.030495 -0.020689
5.76348 7.10866 10.98797 0.054914 -0.125663 0.029657
4.84845 8.45527 11.73921 0.050209 -0.029849 -0.050110
4.11182 7.51262 10.41899 -0.011255 -0.078843 -0.069627
9.24868 8.90054 10.45693 0.148618 -0.128768 -0.130771
8.73755 10.16805 9.27226 0.129309 -0.091848 -0.004700
9.66564 10.61915 10.73528 -0.092551 -0.050884 -0.014449
3.22168 10.77755 10.95446 -0.052144 -0.008004 -0.006496
3.77580 12.38283 11.52054 -0.003718 0.023072 -0.011345
4.16088 11.84015 9.85130 -0.108242 0.039926 0.136889
5.59862 8.80581 9.79224 0.002896 0.047109 0.143717
7.69154 10.08890 11.09745 -0.080857 0.075397 -0.167487
5.25405 10.94797 11.41737 0.096472 0.050572 -0.238241
-----------------------------------------------------------------------------------
total drift: 0.001046 -0.008709 -0.017934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3605232977 eV
energy without entropy= -116.3721364070 energy(sigma->0) = -116.36439433
d Force = 0.8404833E-02[ 0.778E-02, 0.903E-02] d Energy = 0.8425032E-02-0.202E-04
d Force = 0.5895743E+00[ 0.600E+00, 0.579E+00] d Ewald = 0.5895697E+00 0.461E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008425 1 .order -0.008405 -0.009031 -0.007779
(g-gl).g = 0.948E-01 g.g = 0.920E-01 gl.gl = 0.514E-01
g(Force) = 0.920E-01 g(Stress)= 0.000E+00 ortho =-0.840E-03
gamma = 1.84281
trial = 0.09986
opt step = 0.39943 (harmonic = 0.71998) maximal distance =0.02147635
next E = -116.384656 (d E = -0.03256)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1212170E-01 (-0.4461510E+00)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4706825 magnetization -0.0000000
free energy = -0.116372637991E+03 energy without entropy= -0.116384256335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5867161E-02 (-0.7961387E-02)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4707837 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
1.1252
free energy = -0.116378505152E+03 energy without entropy= -0.116390122954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2536310E-03 (-0.2468721E-03)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4704573 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
0.9589 2.3545
free energy = -0.116378251521E+03 energy without entropy= -0.116389869473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2729975E-03 (-0.1151002E-03)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4703768 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
2.3263 1.0558 1.0558
free energy = -0.116378524518E+03 energy without entropy= -0.116390142967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6026743E-05 (-0.2140958E-04)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4703866 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
2.5171 0.8350 1.2842 1.2842
free energy = -0.116378530545E+03 energy without entropy= -0.116390148922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5876077E-05 (-0.2363288E-05)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4703866 magnetization 0.0000000
free energy = -0.116378536421E+03 energy without entropy= -0.116390154742E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8145 2 -58.5168 3 -58.9155 4 -59.5123 5 -59.5067
6 -59.4815 7 -42.0281 8 -42.0907 9 -42.1297 10 -41.8563
11 -41.8539 12 -41.8666 13 -41.8430 14 -41.9117 15 -41.8119
16 -41.7928 17 -41.8439 18 -41.8403 19 -80.3337 20 -80.2567
21 -80.1856
E-fermi : -6.0201 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 -25.4578 1.00000
2 -24.8140 1.00000
3 -24.7249 1.00000
4 -18.9240 1.00000
5 -17.0137 1.00000
6 -16.6823 1.00000
7 -16.4163 1.00000
8 -14.2149 1.00000
9 -12.8978 1.00000
10 -11.7753 1.00000
11 -11.5781 1.00000
12 -11.4790 1.00000
13 -10.9164 1.00000
14 -10.8287 1.00000
15 -10.6783 1.00000
16 -10.5243 1.00000
17 -10.3468 1.00000
18 -10.2428 1.00000
19 -9.7530 1.00000
20 -8.3471 1.00000
21 -7.6943 1.00000
22 -7.4996 1.00000
23 -6.9902 1.00000
24 -6.9145 1.00000
25 -6.7862 1.00000
26 -6.6703 1.00002
27 -6.1884 0.99998
28 -1.7058 -0.00000
29 -0.4942 0.00000
30 -0.1944 0.00000
31 -0.1268 0.00000
32 0.0484 0.00000
33 0.0610 0.00000
34 0.1177 0.00000
35 0.2480 0.00000
36 0.2776 0.00000
37 0.2925 0.00000
38 0.3230 0.00000
39 0.4289 0.00000
40 0.4545 0.00000
41 0.4571 0.00000
42 0.4729 0.00000
43 0.4889 0.00000
44 0.5117 0.00000
45 0.5467 0.00000
46 0.5835 0.00000
47 0.6445 0.00000
48 0.6559 0.00000
49 0.6960 0.00000
50 0.7153 0.00000
51 0.7212 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 -25.4578 1.00000
2 -24.8140 1.00000
3 -24.7249 1.00000
4 -18.9240 1.00000
5 -17.0137 1.00000
6 -16.6823 1.00000
7 -16.4163 1.00000
8 -14.2149 1.00000
9 -12.8978 1.00000
10 -11.7753 1.00000
11 -11.5781 1.00000
12 -11.4790 1.00000
13 -10.9164 1.00000
14 -10.8287 1.00000
15 -10.6783 1.00000
16 -10.5243 1.00000
17 -10.3468 1.00000
18 -10.2428 1.00000
19 -9.7530 1.00000
20 -8.3471 1.00000
21 -7.6943 1.00000
22 -7.4996 1.00000
23 -6.9902 1.00000
24 -6.9145 1.00000
25 -6.7862 1.00000
26 -6.6703 1.00002
27 -6.1884 0.99998
28 -1.7058 -0.00000
29 -0.4942 0.00000
30 -0.1944 0.00000
31 -0.1268 0.00000
32 0.0484 0.00000
33 0.0610 0.00000
34 0.1177 0.00000
35 0.2480 0.00000
36 0.2776 0.00000
37 0.2925 0.00000
38 0.3230 0.00000
39 0.4289 0.00000
40 0.4545 0.00000
41 0.4571 0.00000
42 0.4729 0.00000
43 0.4889 0.00000
44 0.5117 0.00000
45 0.5467 0.00000
46 0.5835 0.00000
47 0.6445 0.00000
48 0.6559 0.00000
49 0.6960 0.00000
50 0.7153 0.00000
51 0.7212 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
19.644 27.414 -0.007 0.007 0.000 -0.013 0.013 0.000
27.414 38.263 -0.010 0.010 0.000 -0.018 0.019 0.000
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.003 -0.000
0.007 0.010 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.000 0.001 8.127
-0.013 -0.018 8.125 0.003 -0.000 15.167 0.005 -0.001
0.013 0.019 0.003 8.126 0.001 0.005 15.169 0.002
0.000 0.000 -0.000 0.001 8.127 -0.001 0.002 15.171
pseudopotential strength for first ion, spin component: 2
19.644 27.414 -0.007 0.007 0.000 -0.013 0.013 0.000
27.414 38.263 -0.010 0.010 0.000 -0.018 0.019 0.000
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.003 -0.000
0.007 0.010 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.000 0.001 8.127
-0.013 -0.018 8.125 0.003 -0.000 15.167 0.005 -0.001
0.013 0.019 0.003 8.126 0.001 0.005 15.169 0.002
0.000 0.000 -0.000 0.001 8.127 -0.001 0.002 15.171
total augmentation occupancy for first ion, spin component: 1
11.391 -5.858 -0.684 1.046 -0.140 0.291 -0.445 0.062
-5.858 3.209 0.513 -0.782 0.098 -0.201 0.304 -0.041
-0.684 0.513 5.244 0.524 0.147 -1.636 -0.269 -0.050
1.046 -0.782 0.524 5.075 0.254 -0.268 -1.572 -0.118
-0.140 0.098 0.147 0.254 5.627 -0.050 -0.118 -1.815
0.291 -0.201 -1.636 -0.268 -0.050 0.535 0.118 0.017
-0.445 0.304 -0.269 -1.572 -0.118 0.118 0.508 0.049
0.062 -0.041 -0.050 -0.118 -1.815 0.017 0.049 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 1249.78274 2187.44109 1270.16979 63.74870 -276.80319 -242.34988
Hartree 1811.83414 2795.06194 2017.46218 28.58121 -230.84661 -206.89982
E(xc) -215.82289 -215.66700 -215.64305 0.24670 -0.11368 0.03786
Local -3620.85006 -5555.32400 -3856.35453 -90.02204 506.28869 448.00882
n-local -87.69905 -93.74035 -94.95206 -1.01729 -1.90468 -2.02276
augment 13.55147 15.47552 15.15542 0.25716 0.45599 0.50150
Kinetic 846.10947 864.00067 860.14983 -2.00436 2.84782 2.64191
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1500350 -1.8079889 -3.0682788 -0.2099233 -0.0756642 -0.0823814
in kB -0.2870614 -0.2413932 -0.4096606 -0.0280279 -0.0101023 -0.0109991
external PRESSURE = -0.3127051 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.132E+02 0.465E+02 0.147E+02 0.150E+02 -.485E+02 0.173E+00 -.153E+01 0.223E+01 0.453E-02 -.547E-02 -.912E-03
0.152E+02 -.705E+01 0.162E+03 -.158E+02 0.402E+01 -.160E+03 0.484E+00 0.277E+01 -.146E+01 0.232E-02 -.479E-02 -.268E-02
-.706E+02 -.200E+03 0.681E+02 0.708E+02 0.201E+03 -.684E+02 -.148E+00 -.461E+00 -.846E-01 0.316E-02 0.104E-02 -.560E-02
0.992E+02 0.204E+03 -.880E+02 -.102E+03 -.208E+03 0.924E+02 0.244E+01 0.437E+01 -.446E+01 0.372E-02 -.294E-02 -.532E-02
-.238E+03 0.391E+02 0.442E+02 0.243E+03 -.399E+02 -.473E+02 -.582E+01 0.821E+00 0.337E+01 -.947E-04 -.436E-02 0.373E-02
0.219E+03 -.116E+03 -.557E+01 -.225E+03 0.118E+03 0.360E+01 0.553E+01 -.280E+01 0.200E+01 -.101E-02 -.160E-02 0.383E-02
0.205E+02 0.805E+01 0.842E+02 -.223E+02 -.950E+01 -.892E+02 0.186E+01 0.146E+01 0.507E+01 0.960E-03 -.643E-03 -.374E-04
-.129E+02 -.611E+02 0.542E+02 0.134E+02 0.648E+02 -.583E+02 -.467E+00 -.369E+01 0.422E+01 0.740E-03 -.601E-04 -.622E-03
-.323E+02 -.575E+02 -.398E+02 0.342E+02 0.593E+02 0.450E+02 -.184E+01 -.176E+01 -.515E+01 0.866E-03 0.235E-03 -.286E-03
-.288E+02 0.791E+02 -.212E+02 0.325E+02 -.835E+02 0.222E+02 -.374E+01 0.421E+01 -.967E+00 0.585E-03 -.349E-03 -.124E-02
0.318E+02 0.127E+02 -.733E+02 -.329E+02 -.101E+02 0.782E+02 0.110E+01 -.265E+01 -.487E+01 0.638E-03 -.499E-03 -.418E-03
0.703E+02 0.525E+02 0.144E+02 -.752E+02 -.548E+02 -.164E+02 0.489E+01 0.215E+01 0.196E+01 0.675E-03 -.780E-03 -.105E-02
-.559E+02 0.678E+02 -.310E+01 0.579E+02 -.734E+02 0.366E+01 -.183E+01 0.540E+01 -.621E+00 0.938E-05 -.902E-03 0.570E-05
-.387E+02 -.307E+01 0.701E+02 0.381E+02 0.426E+01 -.757E+02 0.697E+00 -.123E+01 0.549E+01 0.190E-03 -.966E-03 -.683E-03
-.782E+02 -.357E+02 -.218E+02 0.821E+02 0.392E+02 0.239E+02 -.390E+01 -.353E+01 -.205E+01 0.318E-03 -.495E-03 0.464E-03
0.834E+02 0.250E+02 -.729E+01 -.876E+02 -.288E+02 0.758E+01 0.415E+01 0.376E+01 -.271E+00 -.580E-03 -.930E-03 0.514E-03
0.438E+02 -.668E+02 -.411E+02 -.452E+02 0.715E+02 0.445E+02 0.136E+01 -.453E+01 -.324E+01 -.345E-03 0.189E-03 0.800E-03
0.377E+02 -.413E+02 0.583E+02 -.373E+02 0.431E+02 -.635E+02 -.533E+00 -.170E+01 0.528E+01 0.185E-03 0.237E-05 -.998E-03
0.527E+02 0.176E+03 0.222E+03 -.523E+02 -.181E+03 -.257E+03 -.385E+00 0.477E+01 0.358E+02 -.378E-02 0.264E-02 -.231E-03
-.147E+03 0.209E+02 -.228E+03 0.144E+03 -.191E+02 0.264E+03 0.302E+01 -.168E+01 -.361E+02 -.166E-02 -.899E-02 0.760E-03
0.493E+02 -.871E+02 -.265E+03 -.362E+02 0.874E+02 0.300E+03 -.129E+02 -.337E+00 -.351E+02 0.703E-02 0.788E-03 0.103E-02
-----------------------------------------------------------------------------------------------
0.584E+01 -.380E+01 0.290E+02 -.497E-13 -.426E-13 -.227E-12 -.586E+01 0.381E+01 -.290E+02 0.185E-01 -.289E-01 -.895E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25291 10.24247 10.29699 -0.015459 0.309895 0.182967
6.45600 11.35606 8.81578 -0.179169 -0.255379 0.039451
6.97446 12.57527 9.00359 0.060427 0.251632 -0.334974
5.05748 7.92579 10.78779 -0.029462 0.080604 -0.121951
8.90166 9.92424 10.34622 -0.114753 0.036563 0.246091
4.03339 11.51449 10.91250 0.030568 -0.139278 0.038888
6.09414 11.07355 7.82009 0.074388 0.007247 0.010827
7.06805 13.29904 8.18404 0.019083 -0.019723 0.080516
7.32643 12.90907 9.98270 0.028342 0.026314 0.052140
5.77260 7.11766 10.97299 0.063988 -0.190009 0.056415
4.85056 8.45038 11.73391 0.001406 -0.014582 0.044954
4.11591 7.51097 10.40811 -0.052629 -0.109083 -0.051706
9.25260 8.89502 10.45986 0.165544 -0.213746 -0.058516
8.75213 10.15656 9.28255 0.088243 -0.048108 -0.103927
9.66000 10.61271 10.74583 0.026630 0.013627 0.050420
3.22176 10.77386 10.96537 -0.102944 -0.040560 0.016027
3.77243 12.37878 11.53059 -0.070107 0.144272 0.083657
4.14689 11.84177 9.86395 -0.107758 0.067381 0.068320
5.59000 8.81690 9.79452 0.015066 0.057375 0.043508
7.68986 10.08318 11.09559 -0.126329 0.059200 -0.129686
5.25254 10.95755 11.41801 0.224925 -0.023643 -0.213422
-----------------------------------------------------------------------------------
total drift: -0.000770 -0.012276 -0.015034
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3785364209 eV
energy without entropy= -116.3901547415 energy(sigma->0) = -116.38240919
d Force = 0.1799881E-01[ 0.127E-01, 0.233E-01] d Energy = 0.1801312E-01-0.143E-04
d Force = 0.1895003E+01[ 0.199E+01, 0.180E+01] d Ewald = 0.1894888E+01 0.115E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1978040E-01 (-0.1786739E+01)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4779205 magnetization -0.0000000
free energy = -0.116358750145E+03 energy without entropy= -0.116370383596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2450589E-01 (-0.3220161E-01)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4797598 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1122
1.1122
free energy = -0.116383256036E+03 energy without entropy= -0.116394888573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1360794E-02 (-0.1026978E-02)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4783270 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
0.9579 2.3369
free energy = -0.116381895241E+03 energy without entropy= -0.116393527348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7295384E-03 (-0.4946440E-03)
number of electron 53.9999979 magnetization -0.0000000
augmentation part 2.4778636 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.3152 1.0483 1.0483
free energy = -0.116382624780E+03 energy without entropy= -0.116394258167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1307420E-04 (-0.8801669E-04)
number of electron 53.9999979 magnetization -0.0000000
augmentation part 2.4780779 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
2.4916 0.8324 1.2547 1.2547
free energy = -0.116382637854E+03 energy without entropy= -0.116394271242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1372160E-04 (-0.9484534E-05)
number of electron 53.9999979 magnetization -0.0000000
augmentation part 2.4780325 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
2.4518 0.9318 0.9318 1.3196 1.3196
free energy = -0.116382651576E+03 energy without entropy= -0.116394284768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1361440E-04 (-0.9646396E-06)
number of electron 53.9999979 magnetization -0.0000000
augmentation part 2.4780790 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
2.5039 1.9039 1.1967 1.1967 1.0407 0.8234
free energy = -0.116382665190E+03 energy without entropy= -0.116394298772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2433103E-04 (-0.7629076E-06)
number of electron 53.9999979 magnetization -0.0000000
augmentation part 2.4780998 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
2.5287 1.9747 1.1671 1.1671 0.9159 1.0656 1.0656
free energy = -0.116382689521E+03 energy without entropy= -0.116394323390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1682738E-04 (-0.2772988E-06)
number of electron 53.9999979 magnetization -0.0000000
augmentation part 2.4780979 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
2.5046 2.1114 1.2321 1.2321 1.1887 1.1887 0.8782 0.8159
free energy = -0.116382706348E+03 energy without entropy= -0.116394340197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1910486E-04 (-0.1608473E-06)
number of electron 53.9999979 magnetization -0.0000001
augmentation part 2.4780907 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
2.5609 2.3711 1.4475 1.4475 1.2093 1.2093 0.9264 0.9016 0.6753
free energy = -0.116382725453E+03 energy without entropy= -0.116394359327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1764479E-04 (-0.1193987E-06)
number of electron 53.9999979 magnetization -0.0000001
augmentation part 2.4780900 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
2.8199 2.3642 1.5608 1.5608 1.2408 1.2408 1.1180 0.9311 0.8681 0.6294
free energy = -0.116382743098E+03 energy without entropy= -0.116394377059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1811540E-04 (-0.1188175E-06)
number of electron 53.9999979 magnetization -0.0000001
augmentation part 2.4780887 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
4.1482 2.5353 2.1176 1.2287 1.2287 1.3108 1.3108 0.9582 0.8633 0.8633
0.6060
free energy = -0.116382761213E+03 energy without entropy= -0.116394395269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1511754E-04 (-0.9784993E-07)
number of electron 53.9999979 magnetization -0.0000001
augmentation part 2.4780875 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5641
4.5575 2.5379 2.1223 1.4006 1.4006 1.2025 1.2025 0.9937 0.9937 0.8904
0.8627 0.6045
free energy = -0.116382776331E+03 energy without entropy= -0.116394410443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8007987E-05 (-0.3983847E-07)
number of electron 53.9999979 magnetization -0.0000001
augmentation part 2.4780875 magnetization 0.0000000
free energy = -0.116382784339E+03 energy without entropy= -0.116394418430E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7984 2 -58.5151 3 -58.9418 4 -59.4989 5 -59.4765
6 -59.4328 7 -42.0850 8 -42.1199 9 -42.2000 10 -41.8808
11 -41.9040 12 -41.9008 13 -41.8923 14 -41.9293 15 -41.8780
16 -41.7976 17 -41.9079 18 -41.8293 19 -80.3103 20 -80.2451
21 -80.1494
E-fermi : -6.0014 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 -25.4481 1.00000
2 -24.8087 1.00000
3 -24.7202 1.00000
4 -18.8852 1.00000
5 -17.0465 1.00000
6 -16.6998 1.00000
7 -16.4386 1.00000
8 -14.2737 1.00000
9 -12.9083 1.00000
10 -11.7780 1.00000
11 -11.5887 1.00000
12 -11.4831 1.00000
13 -10.9208 1.00000
14 -10.8436 1.00000
15 -10.7136 1.00000
16 -10.5482 1.00000
17 -10.3729 1.00000
18 -10.2532 1.00000
19 -9.7608 1.00000
20 -8.3663 1.00000
21 -7.7112 1.00000
22 -7.4837 1.00000
23 -6.9607 1.00000
24 -6.8841 1.00000
25 -6.7697 1.00000
26 -6.6324 1.00004
27 -6.1697 0.99996
28 -1.7693 -0.00000
29 -0.4880 0.00000
30 -0.1828 0.00000
31 -0.1126 0.00000
32 0.0586 0.00000
33 0.0706 0.00000
34 0.1266 0.00000
35 0.2510 0.00000
36 0.2905 0.00000
37 0.2969 0.00000
38 0.3360 0.00000
39 0.4380 0.00000
40 0.4598 0.00000
41 0.4675 0.00000
42 0.4758 0.00000
43 0.4977 0.00000
44 0.5180 0.00000
45 0.5527 0.00000
46 0.5949 0.00000
47 0.6500 0.00000
48 0.6584 0.00000
49 0.7014 0.00000
50 0.7197 0.00000
51 0.7269 0.00000
52 0.7961 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4481 1.00000
2 -24.8087 1.00000
3 -24.7202 1.00000
4 -18.8852 1.00000
5 -17.0465 1.00000
6 -16.6998 1.00000
7 -16.4386 1.00000
8 -14.2737 1.00000
9 -12.9083 1.00000
10 -11.7780 1.00000
11 -11.5887 1.00000
12 -11.4831 1.00000
13 -10.9208 1.00000
14 -10.8436 1.00000
15 -10.7136 1.00000
16 -10.5482 1.00000
17 -10.3729 1.00000
18 -10.2532 1.00000
19 -9.7608 1.00000
20 -8.3663 1.00000
21 -7.7112 1.00000
22 -7.4837 1.00000
23 -6.9607 1.00000
24 -6.8841 1.00000
25 -6.7697 1.00000
26 -6.6324 1.00004
27 -6.1697 0.99996
28 -1.7693 -0.00000
29 -0.4880 0.00000
30 -0.1828 0.00000
31 -0.1126 0.00000
32 0.0586 0.00000
33 0.0706 0.00000
34 0.1266 0.00000
35 0.2510 0.00000
36 0.2905 0.00000
37 0.2969 0.00000
38 0.3360 0.00000
39 0.4380 0.00000
40 0.4598 0.00000
41 0.4675 0.00000
42 0.4758 0.00000
43 0.4977 0.00000
44 0.5180 0.00000
45 0.5527 0.00000
46 0.5949 0.00000
47 0.6500 0.00000
48 0.6584 0.00000
49 0.7014 0.00000
50 0.7197 0.00000
51 0.7269 0.00000
52 0.7961 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.007 0.007 0.000 -0.013 0.013 0.001
27.412 38.260 -0.009 0.010 0.000 -0.018 0.018 0.001
-0.007 -0.009 4.355 0.002 -0.000 8.124 0.003 -0.000
0.007 0.010 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.000 0.001 8.126
-0.013 -0.018 8.124 0.003 -0.000 15.167 0.005 -0.000
0.013 0.018 0.003 8.126 0.001 0.005 15.169 0.002
0.001 0.001 -0.000 0.001 8.126 -0.000 0.002 15.170
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.007 0.007 0.000 -0.013 0.013 0.001
27.412 38.260 -0.009 0.010 0.000 -0.018 0.018 0.001
-0.007 -0.009 4.355 0.002 -0.000 8.124 0.003 -0.000
0.007 0.010 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.000 0.001 8.126
-0.013 -0.018 8.124 0.003 -0.000 15.167 0.005 -0.000
0.013 0.018 0.003 8.126 0.001 0.005 15.169 0.002
0.001 0.001 -0.000 0.001 8.126 -0.000 0.002 15.170
total augmentation occupancy for first ion, spin component: 1
11.419 -5.870 -0.728 0.950 -0.148 0.311 -0.409 0.066
-5.870 3.211 0.543 -0.729 0.103 -0.214 0.284 -0.044
-0.728 0.543 5.284 0.462 0.165 -1.650 -0.248 -0.057
0.950 -0.729 0.462 5.086 0.256 -0.247 -1.575 -0.121
-0.148 0.103 0.165 0.256 5.617 -0.057 -0.121 -1.811
0.311 -0.214 -1.650 -0.247 -0.057 0.540 0.111 0.019
-0.409 0.284 -0.248 -1.575 -0.121 0.111 0.508 0.050
0.066 -0.044 -0.057 -0.121 -1.811 0.019 0.050 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 1253.01022 2185.76153 1264.26003 58.70757 -274.45349 -241.76416
Hartree 1813.79952 2792.60088 2013.47088 24.55282 -228.83760 -206.70271
E(xc) -215.99550 -215.85020 -215.83606 0.24413 -0.09689 0.03801
Local -3625.59329 -5550.99420 -3846.45340 -81.18422 502.35949 447.51859
n-local -88.10087 -94.02998 -95.61687 -0.97866 -2.11459 -2.07314
augment 13.54840 15.49106 15.25220 0.26991 0.46426 0.49274
Kinetic 846.45518 864.51370 862.40034 -1.87573 2.46173 2.68103
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9321944 -1.5630691 -1.5787395 -0.2641828 -0.2170973 0.1903725
in kB -0.2579765 -0.2086928 -0.2107851 -0.0352723 -0.0289857 0.0254175
external PRESSURE = -0.2258181 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.163E+02 0.452E+02 0.157E+02 0.180E+02 -.475E+02 0.190E+00 -.144E+01 0.279E+01 0.390E-04 -.314E-04 -.632E-04
0.126E+02 -.937E+01 0.159E+03 -.130E+02 0.689E+01 -.157E+03 0.476E+00 0.289E+01 -.156E+01 0.612E-04 -.333E-04 -.473E-04
-.690E+02 -.198E+03 0.698E+02 0.691E+02 0.198E+03 -.702E+02 -.221E+00 -.797E+00 -.194E+00 0.807E-04 -.298E-04 -.836E-04
0.990E+02 0.206E+03 -.871E+02 -.101E+03 -.210E+03 0.913E+02 0.249E+01 0.455E+01 -.451E+01 0.101E-03 -.529E-04 -.180E-03
-.237E+03 0.403E+02 0.410E+02 0.243E+03 -.411E+02 -.440E+02 -.599E+01 0.834E+00 0.308E+01 0.151E-03 -.106E-03 -.445E-05
0.221E+03 -.114E+03 -.757E+01 -.226E+03 0.117E+03 0.565E+01 0.568E+01 -.279E+01 0.174E+01 0.396E-04 -.307E-04 -.185E-04
0.204E+02 0.906E+01 0.843E+02 -.223E+02 -.107E+02 -.897E+02 0.190E+01 0.159E+01 0.514E+01 0.270E-04 -.326E-04 -.248E-04
-.128E+02 -.593E+02 0.557E+02 0.133E+02 0.629E+02 -.599E+02 -.462E+00 -.353E+01 0.437E+01 0.394E-04 -.186E-04 -.972E-05
-.322E+02 -.577E+02 -.394E+02 0.342E+02 0.597E+02 0.448E+02 -.187E+01 -.186E+01 -.521E+01 0.229E-04 -.838E-05 -.252E-04
-.301E+02 0.790E+02 -.200E+02 0.341E+02 -.835E+02 0.210E+02 -.389E+01 0.415E+01 -.864E+00 0.454E-04 -.712E-04 -.359E-04
0.315E+02 0.131E+02 -.737E+02 -.327E+02 -.104E+02 0.790E+02 0.108E+01 -.267E+01 -.498E+01 0.221E-04 -.396E-05 -.156E-04
0.699E+02 0.531E+02 0.153E+02 -.749E+02 -.555E+02 -.173E+02 0.489E+01 0.218E+01 0.206E+01 0.317E-05 -.542E-04 -.529E-04
-.559E+02 0.680E+02 -.272E+01 0.579E+02 -.739E+02 0.334E+01 -.188E+01 0.548E+01 -.531E+00 0.479E-04 -.541E-04 -.163E-04
-.394E+02 -.285E+01 0.701E+02 0.388E+02 0.410E+01 -.760E+02 0.584E+00 -.121E+01 0.558E+01 0.415E-04 -.201E-04 -.559E-04
-.781E+02 -.364E+02 -.226E+02 0.823E+02 0.402E+02 0.249E+02 -.393E+01 -.368E+01 -.212E+01 0.489E-04 -.111E-04 -.508E-05
0.831E+02 0.259E+02 -.771E+01 -.875E+02 -.299E+02 0.803E+01 0.413E+01 0.386E+01 -.261E+00 0.819E-04 0.330E-04 -.145E-04
0.439E+02 -.671E+02 -.419E+02 -.455E+02 0.722E+02 0.455E+02 0.137E+01 -.466E+01 -.335E+01 0.488E-04 -.869E-04 -.496E-04
0.383E+02 -.414E+02 0.583E+02 -.379E+02 0.433E+02 -.637E+02 -.467E+00 -.173E+01 0.533E+01 0.337E-04 -.440E-04 0.515E-04
0.568E+02 0.172E+03 0.221E+03 -.570E+02 -.176E+03 -.256E+03 0.257E+00 0.414E+01 0.353E+02 -.117E-03 0.115E-03 -.994E-04
-.145E+03 0.222E+02 -.225E+03 0.141E+03 -.208E+02 0.261E+03 0.358E+01 -.135E+01 -.356E+02 0.683E-04 -.151E-03 -.325E-04
0.446E+02 -.894E+02 -.263E+03 -.306E+02 0.899E+02 0.298E+03 -.135E+02 -.625E+00 -.346E+02 -.871E-04 0.227E-03 -.209E-03
-----------------------------------------------------------------------------------------------
0.564E+01 -.336E+01 0.284E+02 -.142E-13 -.284E-13 0.568E-13 -.563E+01 0.334E+01 -.284E+02 0.799E-03 -.466E-03 -.992E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24992 10.25648 10.29490 -0.030804 0.265444 0.482600
6.46041 11.35768 8.82070 0.076264 0.411853 0.128037
6.97612 12.59412 8.98035 -0.205902 -0.456434 -0.542480
5.05573 7.92615 10.77772 0.109890 0.180125 -0.278086
8.90819 9.90809 10.36535 -0.322812 0.080016 0.115489
4.02034 11.51608 10.93494 0.156083 -0.288830 -0.180909
6.10103 11.05783 7.83767 0.005734 -0.042356 -0.238191
7.06874 13.28662 8.13466 0.019645 0.020817 0.125214
7.32588 12.94129 9.94880 0.091502 0.141188 0.194935
5.79084 7.13566 10.94304 0.072699 -0.301735 0.102895
4.85477 8.44061 11.72329 -0.094944 0.013837 0.238770
4.12408 7.50767 10.38636 -0.131930 -0.168225 -0.018541
9.26044 8.88398 10.46573 0.200089 -0.390030 0.086539
8.78128 10.13359 9.30311 0.010197 0.039702 -0.300692
9.64872 10.59983 10.76693 0.266935 0.149783 0.186496
3.22193 10.76648 10.98719 -0.202253 -0.106940 0.062102
3.76567 12.37067 11.55070 -0.206270 0.398270 0.286685
4.11893 11.84501 9.88927 -0.111752 0.121781 -0.065316
5.57277 8.83906 9.79909 0.031750 0.073193 -0.147261
7.68650 10.07174 11.09187 -0.220349 0.031079 -0.069163
5.24950 10.97670 11.41929 0.486228 -0.172540 -0.169123
-----------------------------------------------------------------------------------
total drift: 0.007090 -0.020126 -0.015738
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3827843390 eV
energy without entropy= -116.3944184296 energy(sigma->0) = -116.38666237
d Force = 0.4238234E-02[-0.168E-01, 0.253E-01] d Energy = 0.4247918E-02-0.968E-05
d Force = 0.4362707E+01[ 0.475E+01, 0.398E+01] d Ewald = 0.4361953E+01 0.754E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3415682E-03 (-0.2855769E+00)
number of electron 53.9999976 magnetization -0.0000001
augmentation part 2.4742982 magnetization -0.0000001
free energy = -0.116382434763E+03 energy without entropy= -0.116394061946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3642874E-02 (-0.5128331E-02)
number of electron 53.9999975 magnetization -0.0000001
augmentation part 2.4753718 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
1.1257
free energy = -0.116386077636E+03 energy without entropy= -0.116397705546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1346960E-03 (-0.1558224E-03)
number of electron 53.9999975 magnetization -0.0000001
augmentation part 2.4751011 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
0.9539 2.3833
free energy = -0.116385942940E+03 energy without entropy= -0.116397570493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2024894E-03 (-0.7586583E-04)
number of electron 53.9999976 magnetization -0.0000001
augmentation part 2.4749440 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.3360 1.0431 1.0431
free energy = -0.116386145430E+03 energy without entropy= -0.116397772564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3569451E-05 (-0.1394615E-04)
number of electron 53.9999976 magnetization -0.0000001
augmentation part 2.4750664 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.4921 0.8253 1.2627 1.2627
free energy = -0.116386148999E+03 energy without entropy= -0.116397776313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2888346E-05 (-0.1512360E-05)
number of electron 53.9999976 magnetization -0.0000001
augmentation part 2.4750664 magnetization -0.0000001
free energy = -0.116386151887E+03 energy without entropy= -0.116397779277E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8038 2 -58.5149 3 -58.9293 4 -59.5035 5 -59.4876
6 -59.4485 7 -42.0604 8 -42.1097 9 -42.1694 10 -41.8720
11 -41.8831 12 -41.8874 13 -41.8730 14 -41.9210 15 -41.8509
16 -41.7921 17 -41.8784 18 -41.8290 19 -80.3204 20 -80.2514
21 -80.1616
E-fermi : -6.0084 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 -25.4519 1.00000
2 -24.8117 1.00000
3 -24.7209 1.00000
4 -18.8997 1.00000
5 -17.0324 1.00000
6 -16.6924 1.00000
7 -16.4278 1.00000
8 -14.2491 1.00000
9 -12.9032 1.00000
10 -11.7768 1.00000
11 -11.5822 1.00000
12 -11.4815 1.00000
13 -10.9180 1.00000
14 -10.8374 1.00000
15 -10.6982 1.00000
16 -10.5392 1.00000
17 -10.3612 1.00000
18 -10.2479 1.00000
19 -9.7567 1.00000
20 -8.3568 1.00000
21 -7.7046 1.00000
22 -7.4890 1.00000
23 -6.9713 1.00000
24 -6.8952 1.00000
25 -6.7768 1.00000
26 -6.6464 1.00003
27 -6.1767 0.99997
28 -1.7423 -0.00000
29 -0.4805 0.00000
30 -0.1748 0.00000
31 -0.1095 0.00000
32 0.0631 0.00000
33 0.0836 0.00000
34 0.1281 0.00000
35 0.2494 0.00000
36 0.2900 0.00000
37 0.3022 0.00000
38 0.3420 0.00000
39 0.4456 0.00000
40 0.4626 0.00000
41 0.4724 0.00000
42 0.4751 0.00000
43 0.5031 0.00000
44 0.5214 0.00000
45 0.5551 0.00000
46 0.6004 0.00000
47 0.6507 0.00000
48 0.6663 0.00000
49 0.6935 0.00000
50 0.7184 0.00000
51 0.7314 0.00000
52 0.7988 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4519 1.00000
2 -24.8117 1.00000
3 -24.7209 1.00000
4 -18.8997 1.00000
5 -17.0324 1.00000
6 -16.6924 1.00000
7 -16.4278 1.00000
8 -14.2491 1.00000
9 -12.9032 1.00000
10 -11.7768 1.00000
11 -11.5822 1.00000
12 -11.4815 1.00000
13 -10.9180 1.00000
14 -10.8374 1.00000
15 -10.6982 1.00000
16 -10.5392 1.00000
17 -10.3612 1.00000
18 -10.2479 1.00000
19 -9.7567 1.00000
20 -8.3568 1.00000
21 -7.7046 1.00000
22 -7.4890 1.00000
23 -6.9713 1.00000
24 -6.8952 1.00000
25 -6.7768 1.00000
26 -6.6464 1.00003
27 -6.1767 0.99997
28 -1.7423 -0.00000
29 -0.4805 0.00000
30 -0.1748 0.00000
31 -0.1095 0.00000
32 0.0631 0.00000
33 0.0836 0.00000
34 0.1281 0.00000
35 0.2494 0.00000
36 0.2900 0.00000
37 0.3022 0.00000
38 0.3420 0.00000
39 0.4456 0.00000
40 0.4627 0.00000
41 0.4724 0.00000
42 0.4752 0.00000
43 0.5031 0.00000
44 0.5214 0.00000
45 0.5551 0.00000
46 0.6004 0.00000
47 0.6507 0.00000
48 0.6663 0.00000
49 0.6935 0.00000
50 0.7184 0.00000
51 0.7314 0.00000
52 0.7988 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.643 27.413 -0.007 0.007 0.000 -0.013 0.013 0.000
27.413 38.261 -0.010 0.010 0.000 -0.018 0.019 0.001
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.003 -0.000
0.007 0.010 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.000 0.001 8.126
-0.013 -0.018 8.125 0.003 -0.000 15.167 0.005 -0.001
0.013 0.019 0.003 8.126 0.001 0.005 15.169 0.002
0.000 0.001 -0.000 0.001 8.126 -0.001 0.002 15.170
pseudopotential strength for first ion, spin component: 2
19.643 27.413 -0.007 0.007 0.000 -0.013 0.013 0.000
27.413 38.261 -0.010 0.010 0.000 -0.018 0.019 0.001
-0.007 -0.010 4.355 0.002 -0.000 8.125 0.003 -0.000
0.007 0.010 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.000 0.001 8.126
-0.013 -0.018 8.125 0.003 -0.000 15.167 0.005 -0.001
0.013 0.019 0.003 8.126 0.001 0.005 15.169 0.002
0.000 0.001 -0.000 0.001 8.126 -0.001 0.002 15.170
total augmentation occupancy for first ion, spin component: 1
11.410 -5.866 -0.710 0.989 -0.143 0.303 -0.424 0.064
-5.866 3.211 0.531 -0.750 0.100 -0.209 0.292 -0.042
-0.710 0.531 5.269 0.486 0.158 -1.644 -0.256 -0.054
0.989 -0.750 0.486 5.082 0.256 -0.255 -1.574 -0.120
-0.143 0.100 0.158 0.256 5.622 -0.054 -0.120 -1.813
0.303 -0.209 -1.644 -0.255 -0.054 0.538 0.113 0.018
-0.424 0.292 -0.256 -1.574 -0.120 0.113 0.508 0.050
0.064 -0.042 -0.054 -0.120 -1.813 0.018 0.050 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 1251.76853 2186.46923 1266.62850 60.72968 -275.45249 -241.98497
Hartree 1813.05417 2793.61742 2015.08448 26.17469 -229.65183 -206.77761
E(xc) -215.92911 -215.77973 -215.76154 0.24520 -0.10358 0.03794
Local -3623.77958 -5552.78860 -3850.43320 -84.73757 503.98582 447.70029
n-local -87.94571 -93.92118 -95.35963 -0.99259 -2.02811 -2.05267
augment 13.55024 15.48716 15.21452 0.26474 0.46139 0.49631
Kinetic 846.33017 864.32309 861.52225 -1.92629 2.62011 2.66425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0071449 -1.6484514 -2.1604754 -0.2421466 -0.1686878 0.0835403
in kB -0.2679835 -0.2200926 -0.2884554 -0.0323302 -0.0225223 0.0111539
external PRESSURE = -0.2588438 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.151E+02 0.457E+02 0.153E+02 0.168E+02 -.479E+02 0.183E+00 -.148E+01 0.257E+01 -.251E-02 0.432E-02 0.674E-03
0.137E+02 -.842E+01 0.160E+03 -.142E+02 0.572E+01 -.158E+03 0.481E+00 0.284E+01 -.152E+01 -.130E-02 0.395E-02 0.239E-02
-.697E+02 -.199E+03 0.691E+02 0.698E+02 0.199E+03 -.695E+02 -.193E+00 -.663E+00 -.150E+00 -.247E-02 -.200E-02 0.437E-02
0.991E+02 0.205E+03 -.875E+02 -.102E+03 -.209E+03 0.918E+02 0.247E+01 0.448E+01 -.449E+01 -.277E-02 0.902E-03 0.465E-02
-.237E+03 0.398E+02 0.423E+02 0.243E+03 -.406E+02 -.453E+02 -.592E+01 0.830E+00 0.320E+01 -.322E-03 0.325E-02 -.289E-02
0.220E+03 -.115E+03 -.676E+01 -.226E+03 0.117E+03 0.482E+01 0.562E+01 -.280E+01 0.185E+01 0.604E-03 0.994E-03 -.368E-02
0.205E+02 0.866E+01 0.842E+02 -.223E+02 -.102E+02 -.895E+02 0.189E+01 0.154E+01 0.511E+01 -.579E-03 0.483E-03 0.250E-03
-.128E+02 -.600E+02 0.551E+02 0.133E+02 0.636E+02 -.593E+02 -.464E+00 -.360E+01 0.431E+01 -.525E-03 -.187E-03 0.534E-03
-.323E+02 -.577E+02 -.396E+02 0.342E+02 0.596E+02 0.449E+02 -.186E+01 -.182E+01 -.519E+01 -.663E-03 -.386E-03 0.571E-04
-.296E+02 0.790E+02 -.205E+02 0.335E+02 -.835E+02 0.215E+02 -.383E+01 0.418E+01 -.906E+00 -.410E-03 0.139E-03 0.899E-03
0.316E+02 0.129E+02 -.736E+02 -.328E+02 -.102E+02 0.787E+02 0.109E+01 -.266E+01 -.494E+01 -.413E-03 0.146E-03 0.262E-03
0.701E+02 0.529E+02 0.149E+02 -.751E+02 -.552E+02 -.170E+02 0.489E+01 0.217E+01 0.202E+01 -.445E-03 0.394E-03 0.806E-03
-.559E+02 0.679E+02 -.287E+01 0.579E+02 -.737E+02 0.347E+01 -.186E+01 0.545E+01 -.567E+00 0.852E-04 0.306E-03 -.500E-05
-.391E+02 -.294E+01 0.701E+02 0.385E+02 0.416E+01 -.759E+02 0.630E+00 -.122E+01 0.554E+01 -.154E-03 0.710E-03 0.284E-03
-.781E+02 -.361E+02 -.223E+02 0.822E+02 0.398E+02 0.245E+02 -.392E+01 -.362E+01 -.209E+01 -.874E-04 0.468E-03 -.280E-03
0.832E+02 0.256E+02 -.754E+01 -.875E+02 -.294E+02 0.785E+01 0.414E+01 0.382E+01 -.265E+00 0.253E-03 0.432E-03 -.429E-03
0.439E+02 -.670E+02 -.416E+02 -.454E+02 0.719E+02 0.451E+02 0.136E+01 -.460E+01 -.331E+01 0.166E-03 0.639E-04 -.493E-03
0.380E+02 -.414E+02 0.583E+02 -.377E+02 0.432E+02 -.636E+02 -.494E+00 -.172E+01 0.531E+01 -.579E-04 -.169E-04 0.486E-03
0.551E+02 0.174E+03 0.221E+03 -.551E+02 -.178E+03 -.257E+03 -.175E-02 0.439E+01 0.355E+02 0.406E-02 -.289E-02 0.434E-03
-.146E+03 0.217E+02 -.226E+03 0.142E+03 -.201E+02 0.262E+03 0.335E+01 -.149E+01 -.358E+02 0.302E-03 0.703E-02 -.607E-04
0.465E+02 -.885E+02 -.264E+03 -.328E+02 0.889E+02 0.299E+03 -.133E+02 -.509E+00 -.348E+02 -.338E-02 -.304E-02 -.141E-02
-----------------------------------------------------------------------------------------------
0.574E+01 -.356E+01 0.286E+02 -.711E-14 0.568E-13 0.000E+00 -.572E+01 0.353E+01 -.286E+02 -.106E-01 0.151E-01 0.686E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25112 10.25088 10.29573 -0.026143 0.286711 0.360744
6.45865 11.35704 8.81874 -0.024961 0.141045 0.095800
6.97546 12.58659 8.98964 -0.100568 -0.175729 -0.457492
5.05643 7.92600 10.78174 0.050736 0.142524 -0.215572
8.90558 9.91455 10.35771 -0.239623 0.065299 0.171443
4.02556 11.51545 10.92598 0.105377 -0.226062 -0.090806
6.09828 11.06411 7.83065 0.032945 -0.022162 -0.138711
7.06846 13.29158 8.15438 0.019687 0.007134 0.103597
7.32610 12.92842 9.96234 0.066625 0.095392 0.138861
5.78355 7.12847 10.95500 0.071203 -0.259735 0.085061
4.85309 8.44451 11.72753 -0.056796 0.002810 0.160644
4.12082 7.50899 10.39505 -0.100872 -0.144913 -0.031571
9.25730 8.88839 10.46339 0.186163 -0.319149 0.028836
8.76964 10.14277 9.29489 0.040890 0.004441 -0.222796
9.65323 10.60498 10.75850 0.170318 0.093896 0.131574
3.22186 10.76943 10.97848 -0.163196 -0.080538 0.043858
3.76837 12.37391 11.54267 -0.151436 0.294613 0.203731
4.13010 11.84371 9.87916 -0.109958 0.100162 -0.012852
5.57966 8.83021 9.79726 0.026847 0.067552 -0.073449
7.68784 10.07631 11.09336 -0.182277 0.041584 -0.093448
5.25071 10.96905 11.41878 0.385038 -0.114875 -0.187452
-----------------------------------------------------------------------------------
total drift: 0.005247 -0.012796 -0.015897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3861518875 eV
energy without entropy= -116.3977792774 energy(sigma->0) = -116.39002768
d Force = 0.3359288E-02[-0.120E-04, 0.673E-02] d Energy = 0.3367549E-02-0.826E-05
d Force =-0.1834578E+01[-0.177E+01,-0.190E+01] d Ewald =-0.1834534E+01-0.436E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1192652E-01 (-0.2103928E+00)
number of electron 53.9999975 magnetization -0.0000001
augmentation part 2.4758244 magnetization -0.0000001
free energy = -0.116398075524E+03 energy without entropy= -0.116409702950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2859642E-02 (-0.3835707E-02)
number of electron 53.9999975 magnetization -0.0000001
augmentation part 2.4780520 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
1.0912
free energy = -0.116400935166E+03 energy without entropy= -0.116412561305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2450526E-03 (-0.1194031E-03)
number of electron 53.9999975 magnetization -0.0000001
augmentation part 2.4771173 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
0.9452 2.2926
free energy = -0.116400690113E+03 energy without entropy= -0.116412315657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1511171E-03 (-0.8005323E-04)
number of electron 53.9999975 magnetization -0.0000001
augmentation part 2.4768943 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
2.3073 0.9766 0.9766
free energy = -0.116400841230E+03 energy without entropy= -0.116412466874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5964966E-05 (-0.1391161E-04)
number of electron 53.9999975 magnetization -0.0000001
augmentation part 2.4771196 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
2.4809 1.1313 1.1313 0.7968
free energy = -0.116400835265E+03 energy without entropy= -0.116412460586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3028587E-05 (-0.2758237E-05)
number of electron 53.9999975 magnetization -0.0000001
augmentation part 2.4771196 magnetization -0.0000001
free energy = -0.116400838294E+03 energy without entropy= -0.116412463477E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7943 2 -58.5025 3 -58.9271 4 -59.4995 5 -59.4971
6 -59.4725 7 -42.0462 8 -42.1411 9 -42.1147 10 -41.8324
11 -41.8661 12 -41.8706 13 -41.8389 14 -41.8936 15 -41.8456
16 -41.8116 17 -41.8563 18 -41.8511 19 -80.2978 20 -80.2693
21 -80.1959
E-fermi : -6.0176 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 -25.4732 1.00000
2 -24.8313 1.00000
3 -24.7445 1.00000
4 -18.8968 1.00000
5 -17.0423 1.00000
6 -16.6729 1.00000
7 -16.4408 1.00000
8 -14.2424 1.00000
9 -12.9112 1.00000
10 -11.7797 1.00000
11 -11.5993 1.00000
12 -11.4918 1.00000
13 -10.9179 1.00000
14 -10.8368 1.00000
15 -10.7022 1.00000
16 -10.5281 1.00000
17 -10.3653 1.00000
18 -10.2726 1.00000
19 -9.7311 1.00000
20 -8.3557 1.00000
21 -7.7015 1.00000
22 -7.4841 1.00000
23 -6.9716 1.00000
24 -6.8946 1.00000
25 -6.7745 1.00000
26 -6.6586 1.00003
27 -6.1860 0.99997
28 -1.7332 -0.00000
29 -0.4859 0.00000
30 -0.1785 0.00000
31 -0.1160 0.00000
32 0.0569 0.00000
33 0.0807 0.00000
34 0.1144 0.00000
35 0.2468 0.00000
36 0.2850 0.00000
37 0.3006 0.00000
38 0.3400 0.00000
39 0.4409 0.00000
40 0.4606 0.00000
41 0.4666 0.00000
42 0.4783 0.00000
43 0.4995 0.00000
44 0.5174 0.00000
45 0.5470 0.00000
46 0.5918 0.00000
47 0.6437 0.00000
48 0.6621 0.00000
49 0.6818 0.00000
50 0.7136 0.00000
51 0.7258 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 -25.4732 1.00000
2 -24.8313 1.00000
3 -24.7445 1.00000
4 -18.8968 1.00000
5 -17.0423 1.00000
6 -16.6729 1.00000
7 -16.4408 1.00000
8 -14.2424 1.00000
9 -12.9112 1.00000
10 -11.7797 1.00000
11 -11.5993 1.00000
12 -11.4918 1.00000
13 -10.9179 1.00000
14 -10.8368 1.00000
15 -10.7022 1.00000
16 -10.5281 1.00000
17 -10.3653 1.00000
18 -10.2726 1.00000
19 -9.7311 1.00000
20 -8.3557 1.00000
21 -7.7015 1.00000
22 -7.4841 1.00000
23 -6.9716 1.00000
24 -6.8946 1.00000
25 -6.7745 1.00000
26 -6.6586 1.00003
27 -6.1860 0.99997
28 -1.7332 -0.00000
29 -0.4859 0.00000
30 -0.1786 0.00000
31 -0.1160 0.00000
32 0.0569 0.00000
33 0.0807 0.00000
34 0.1144 0.00000
35 0.2468 0.00000
36 0.2850 0.00000
37 0.3006 0.00000
38 0.3400 0.00000
39 0.4409 0.00000
40 0.4606 0.00000
41 0.4666 0.00000
42 0.4783 0.00000
43 0.4995 0.00000
44 0.5174 0.00000
45 0.5469 0.00000
46 0.5918 0.00000
47 0.6437 0.00000
48 0.6621 0.00000
49 0.6818 0.00000
50 0.7136 0.00000
51 0.7258 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
19.643 27.412 -0.007 0.007 0.000 -0.012 0.014 0.000
27.412 38.261 -0.009 0.010 0.000 -0.017 0.019 0.001
-0.007 -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 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.127
-0.012 -0.017 8.125 0.003 -0.001 15.167 0.005 -0.001
0.014 0.019 0.003 8.126 0.001 0.005 15.170 0.002
0.000 0.001 -0.001 0.001 8.127 -0.001 0.002 15.171
pseudopotential strength for first ion, spin component: 2
19.643 27.412 -0.007 0.007 0.000 -0.012 0.014 0.000
27.412 38.261 -0.009 0.010 0.000 -0.017 0.019 0.001
-0.007 -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 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.127
-0.012 -0.017 8.125 0.003 -0.001 15.167 0.005 -0.001
0.014 0.019 0.003 8.126 0.001 0.005 15.170 0.002
0.000 0.001 -0.001 0.001 8.127 -0.001 0.002 15.171
total augmentation occupancy for first ion, spin component: 1
11.516 -5.929 -0.665 1.049 -0.149 0.285 -0.447 0.066
-5.929 3.246 0.504 -0.788 0.103 -0.199 0.307 -0.044
-0.665 0.504 5.275 0.491 0.112 -1.647 -0.258 -0.037
1.049 -0.788 0.491 5.140 0.227 -0.257 -1.595 -0.110
-0.149 0.103 0.112 0.227 5.691 -0.037 -0.110 -1.839
0.285 -0.199 -1.647 -0.257 -0.037 0.539 0.114 0.012
-0.447 0.307 -0.258 -1.595 -0.110 0.114 0.516 0.046
0.066 -0.044 -0.037 -0.110 -1.839 0.012 0.046 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 1254.71859 2185.56476 1264.49404 59.03400 -275.46894 -243.03513
Hartree 1813.98126 2793.21577 2014.27929 25.27989 -229.33801 -206.42791
E(xc) -215.93096 -215.77810 -215.77266 0.25015 -0.10264 0.03774
Local -3627.34079 -5551.52968 -3847.87797 -82.12877 503.57496 448.18585
n-local -87.80870 -93.91219 -95.36710 -1.10584 -2.01507 -2.10017
augment 13.54652 15.50010 15.26129 0.27149 0.46322 0.49964
Kinetic 845.87427 864.15955 862.01557 -1.80257 2.57720 2.76210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0156608 -1.8356385 -2.0233853 -0.2016579 -0.3092931 -0.0778754
in kB -0.2691205 -0.2450849 -0.2701518 -0.0269243 -0.0412952 -0.0103975
external PRESSURE = -0.2614524 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.158E+02 -.155E+02 0.459E+02 0.156E+02 0.173E+02 -.481E+02 0.227E+00 -.168E+01 0.239E+01 -.218E-02 0.270E-03 0.274E-02
0.133E+02 -.858E+01 0.159E+03 -.138E+02 0.587E+01 -.157E+03 0.464E+00 0.285E+01 -.165E+01 -.112E-02 0.244E-02 0.117E-02
-.696E+02 -.199E+03 0.699E+02 0.697E+02 0.199E+03 -.701E+02 -.151E+00 -.667E+00 0.270E-01 -.258E-02 0.931E-03 -.737E-02
0.991E+02 0.206E+03 -.872E+02 -.102E+03 -.211E+03 0.914E+02 0.248E+01 0.448E+01 -.443E+01 0.146E-02 0.624E-02 -.476E-02
-.238E+03 0.404E+02 0.411E+02 0.243E+03 -.412E+02 -.442E+02 -.594E+01 0.795E+00 0.309E+01 0.124E-02 -.112E-02 0.579E-02
0.221E+03 -.114E+03 -.803E+01 -.226E+03 0.117E+03 0.616E+01 0.568E+01 -.271E+01 0.185E+01 -.613E-02 0.126E-02 0.453E-02
0.203E+02 0.903E+01 0.842E+02 -.222E+02 -.106E+02 -.894E+02 0.187E+01 0.157E+01 0.510E+01 0.103E-03 0.842E-03 0.664E-03
-.129E+02 -.598E+02 0.555E+02 0.134E+02 0.634E+02 -.599E+02 -.477E+00 -.360E+01 0.437E+01 -.313E-03 -.412E-03 0.127E-03
-.321E+02 -.577E+02 -.392E+02 0.340E+02 0.595E+02 0.443E+02 -.183E+01 -.181E+01 -.510E+01 -.303E-03 0.358E-03 0.553E-03
-.298E+02 0.789E+02 -.202E+02 0.336E+02 -.832E+02 0.211E+02 -.382E+01 0.412E+01 -.880E+00 0.356E-03 0.664E-03 -.467E-03
0.315E+02 0.132E+02 -.736E+02 -.327E+02 -.106E+02 0.787E+02 0.107E+01 -.263E+01 -.494E+01 -.475E-04 0.183E-02 0.401E-03
0.698E+02 0.531E+02 0.151E+02 -.748E+02 -.554E+02 -.171E+02 0.486E+01 0.219E+01 0.202E+01 -.142E-03 0.838E-03 -.569E-03
-.558E+02 0.677E+02 -.268E+01 0.578E+02 -.733E+02 0.326E+01 -.187E+01 0.539E+01 -.516E+00 0.139E-03 0.221E-03 0.766E-03
-.395E+02 -.275E+01 0.700E+02 0.389E+02 0.395E+01 -.757E+02 0.567E+00 -.119E+01 0.552E+01 0.876E-04 -.151E-03 0.339E-03
-.780E+02 -.361E+02 -.224E+02 0.821E+02 0.398E+02 0.246E+02 -.391E+01 -.363E+01 -.208E+01 -.207E-03 -.433E-03 0.928E-03
0.831E+02 0.257E+02 -.777E+01 -.874E+02 -.296E+02 0.810E+01 0.414E+01 0.382E+01 -.268E+00 -.249E-03 0.110E-02 0.872E-03
0.438E+02 -.668E+02 -.416E+02 -.452E+02 0.715E+02 0.450E+02 0.135E+01 -.456E+01 -.327E+01 -.707E-03 -.362E-03 0.529E-03
0.383E+02 -.415E+02 0.582E+02 -.380E+02 0.434E+02 -.636E+02 -.457E+00 -.175E+01 0.532E+01 -.890E-03 0.308E-03 0.928E-03
0.563E+02 0.172E+03 0.221E+03 -.562E+02 -.176E+03 -.257E+03 0.501E-01 0.401E+01 0.355E+02 -.101E-01 0.119E-01 0.586E-02
-.146E+03 0.224E+02 -.225E+03 0.142E+03 -.210E+02 0.261E+03 0.358E+01 -.131E+01 -.356E+02 -.807E-02 -.138E-02 0.105E-02
0.461E+02 -.902E+02 -.264E+03 -.325E+02 0.909E+02 0.298E+03 -.133E+02 -.767E+00 -.347E+02 0.691E-02 0.718E-02 -.147E-02
-----------------------------------------------------------------------------------------------
0.547E+01 -.297E+01 0.283E+02 -.284E-13 -.284E-13 0.227E-12 -.544E+01 0.292E+01 -.283E+02 -.228E-01 0.326E-01 0.126E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24989 10.25849 10.29911 -0.003615 0.127862 0.203242
6.45975 11.35912 8.82135 -0.048344 0.142143 -0.007220
6.97486 12.59055 8.97722 -0.026456 -0.174484 -0.141807
5.05645 7.92771 10.77617 0.096315 0.072302 -0.151174
8.90496 9.91020 10.36563 -0.148636 -0.007902 0.034962
4.02263 11.51342 10.93201 0.084032 -0.093766 -0.009793
6.10081 11.05892 7.83462 0.027929 -0.033713 -0.135568
7.06890 13.28776 8.14003 0.023433 0.066870 0.018258
7.32667 12.93960 9.95325 0.012597 0.059958 -0.029193
5.79008 7.13122 10.94655 0.003052 -0.198254 0.070973
4.85378 8.44147 11.72600 -0.068630 -0.023527 0.136074
4.12226 7.50633 10.38787 -0.076017 -0.129660 -0.011810
9.26185 8.88136 10.46555 0.124607 -0.215525 0.069168
8.77925 10.13561 9.29886 0.019208 0.013236 -0.166957
9.65159 10.60198 10.76660 0.164978 0.081972 0.146812
3.22009 10.76621 10.98582 -0.139952 -0.092179 0.058469
3.76456 12.37466 11.55126 -0.123143 0.185060 0.147309
4.12009 11.84585 9.88696 -0.097615 0.096753 -0.049959
5.57455 8.83792 9.79787 0.058053 0.138269 -0.112395
7.68475 10.07318 11.09115 -0.131758 0.027472 -0.011501
5.25406 10.97378 11.41709 0.249961 -0.042889 -0.057889
-----------------------------------------------------------------------------------
total drift: 0.007358 -0.017019 -0.016172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4008382939 eV
energy without entropy= -116.4124634771 energy(sigma->0) = -116.40471335
d Force = 0.1470209E-01[ 0.111E-01, 0.183E-01] d Energy = 0.1468641E-01 0.157E-04
d Force = 0.8878367E-01[ 0.142E+00, 0.358E-01] d Ewald = 0.8875593E-01 0.277E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014686 1 .order -0.014702 -0.018265 -0.011139
(g-gl).g = 0.747E-01 g.g = 0.788E-01 gl.gl = 0.920E-01
g(Force) = 0.788E-01 g(Stress)= 0.000E+00 ortho = 0.501E-04
gamma = 0.81204
trial = 0.23173
opt step = 0.59391 (harmonic = 0.59391) maximal distance =0.02866402
next E = -116.409559 (d E = -0.02341)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1979835E-02 (-0.5142336E+00)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4778903 magnetization -0.0000001
free energy = -0.116402815100E+03 energy without entropy= -0.116414437931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7145146E-02 (-0.9451435E-02)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4817727 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
1.0825
free energy = -0.116409960246E+03 energy without entropy= -0.116421580631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6203903E-03 (-0.2887049E-03)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4802000 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
0.9416 2.2862
free energy = -0.116409339856E+03 energy without entropy= -0.116420959637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3255438E-03 (-0.1930928E-03)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4796719 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4291
2.3039 0.9917 0.9917
free energy = -0.116409665400E+03 energy without entropy= -0.116421285452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.9020285E-05 (-0.3544806E-04)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4801065 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
2.4789 1.1251 1.1251 0.7962
free energy = -0.116409656379E+03 energy without entropy= -0.116421275756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1289785E-04 (-0.6385369E-05)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4801809 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
2.3772 1.0604 1.0443 1.1748 1.1748
free energy = -0.116409669277E+03 energy without entropy= -0.116421288451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1159565E-04 (-0.8252896E-06)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4801414 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
2.6097 1.9090 1.1067 1.1067 0.8385 1.0955
free energy = -0.116409680873E+03 energy without entropy= -0.116421300177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2013978E-04 (-0.6113316E-06)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4801386 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
2.5882 1.8885 1.1007 1.1007 1.3944 1.0217 0.8584
free energy = -0.116409701013E+03 energy without entropy= -0.116421320246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1186812E-04 (-0.2866903E-06)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4801670 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
2.6104 2.0944 1.1852 1.1852 1.2570 1.2570 0.9372 0.8330
free energy = -0.116409712881E+03 energy without entropy= -0.116421331942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1434608E-04 (-0.2064283E-06)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4801862 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
2.6331 2.2216 1.4597 1.4597 1.1456 1.1456 0.8941 0.8941 0.8566
free energy = -0.116409727227E+03 energy without entropy= -0.116421346230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9883819E-05 (-0.6729819E-07)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4801862 magnetization 0.0000000
free energy = -0.116409737111E+03 energy without entropy= -0.116421356132E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4847 3 -58.9237 4 -59.4923 5 -59.5112
6 -59.5105 7 -42.0202 8 -42.1947 9 -42.0244 10 -41.7682
11 -41.8362 12 -41.8433 13 -41.7879 14 -41.8446 15 -41.8369
16 -41.8451 17 -41.8263 18 -41.8826 19 -80.2670 20 -80.2980
21 -80.2477
E-fermi : -6.0271 XC(G=0): -0.2615 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5100 1.00000
2 -24.8711 1.00000
3 -24.7686 1.00000
4 -18.8893 1.00000
5 -17.0608 1.00000
6 -16.6402 1.00000
7 -16.4600 1.00000
8 -14.2317 1.00000
9 -12.9238 1.00000
10 -11.7844 1.00000
11 -11.6277 1.00000
12 -11.5042 1.00000
13 -10.9229 1.00000
14 -10.8314 1.00000
15 -10.7082 1.00000
16 -10.5093 1.00000
17 -10.3736 1.00000
18 -10.3040 1.00000
19 -9.6898 1.00000
20 -8.3530 1.00000
21 -7.6988 1.00000
22 -7.4774 1.00000
23 -6.9701 1.00000
24 -6.8924 1.00000
25 -6.7730 1.00000
26 -6.6771 1.00002
27 -6.1955 0.99998
28 -1.7194 -0.00000
29 -0.4912 0.00000
30 -0.1838 0.00000
31 -0.1190 0.00000
32 0.0527 0.00000
33 0.0746 0.00000
34 0.1111 0.00000
35 0.2487 0.00000
36 0.2841 0.00000
37 0.2993 0.00000
38 0.3411 0.00000
39 0.4409 0.00000
40 0.4589 0.00000
41 0.4641 0.00000
42 0.4790 0.00000
43 0.4952 0.00000
44 0.5171 0.00000
45 0.5457 0.00000
46 0.5868 0.00000
47 0.6461 0.00000
48 0.6631 0.00000
49 0.6852 0.00000
50 0.7125 0.00000
51 0.7242 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 -25.5100 1.00000
2 -24.8711 1.00000
3 -24.7686 1.00000
4 -18.8893 1.00000
5 -17.0608 1.00000
6 -16.6402 1.00000
7 -16.4600 1.00000
8 -14.2317 1.00000
9 -12.9238 1.00000
10 -11.7844 1.00000
11 -11.6277 1.00000
12 -11.5042 1.00000
13 -10.9229 1.00000
14 -10.8314 1.00000
15 -10.7082 1.00000
16 -10.5093 1.00000
17 -10.3736 1.00000
18 -10.3040 1.00000
19 -9.6898 1.00000
20 -8.3530 1.00000
21 -7.6988 1.00000
22 -7.4774 1.00000
23 -6.9701 1.00000
24 -6.8924 1.00000
25 -6.7730 1.00000
26 -6.6771 1.00002
27 -6.1955 0.99998
28 -1.7194 -0.00000
29 -0.4912 0.00000
30 -0.1838 0.00000
31 -0.1190 0.00000
32 0.0527 0.00000
33 0.0746 0.00000
34 0.1111 0.00000
35 0.2487 0.00000
36 0.2841 0.00000
37 0.2993 0.00000
38 0.3411 0.00000
39 0.4409 0.00000
40 0.4589 0.00000
41 0.4641 0.00000
42 0.4790 0.00000
43 0.4952 0.00000
44 0.5171 0.00000
45 0.5457 0.00000
46 0.5867 0.00000
47 0.6461 0.00000
48 0.6631 0.00000
49 0.6852 0.00000
50 0.7125 0.00000
51 0.7242 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
19.643 27.413 -0.006 0.008 0.000 -0.011 0.015 0.000
27.413 38.261 -0.008 0.011 0.000 -0.016 0.021 0.001
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.008 0.011 0.002 4.357 0.001 0.003 8.128 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.011 -0.016 8.125 0.003 -0.001 15.168 0.006 -0.002
0.015 0.021 0.003 8.128 0.001 0.006 15.172 0.002
0.000 0.001 -0.001 0.001 8.128 -0.002 0.002 15.173
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 -0.016 0.021 0.001
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.008 0.011 0.002 4.357 0.001 0.003 8.128 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.011 -0.016 8.125 0.003 -0.001 15.168 0.006 -0.002
0.015 0.021 0.003 8.128 0.001 0.006 15.172 0.002
0.000 0.001 -0.001 0.001 8.128 -0.002 0.002 15.173
total augmentation occupancy for first ion, spin component: 1
11.686 -6.031 -0.593 1.143 -0.163 0.258 -0.485 0.072
-6.031 3.304 0.462 -0.846 0.111 -0.183 0.330 -0.047
-0.593 0.462 5.286 0.499 0.039 -1.651 -0.262 -0.009
1.143 -0.846 0.499 5.229 0.178 -0.261 -1.629 -0.093
-0.163 0.111 0.039 0.178 5.798 -0.009 -0.093 -1.880
0.258 -0.183 -1.651 -0.261 -0.009 0.540 0.116 0.001
-0.485 0.330 -0.262 -1.629 -0.093 0.116 0.529 0.040
0.072 -0.047 -0.009 -0.093 -1.880 0.001 0.040 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 1259.16094 2184.09267 1261.17244 56.29663 -275.47254 -244.69859
Hartree 1815.32210 2792.52498 2013.00529 23.85477 -228.81336 -205.87945
E(xc) -215.92879 -215.77098 -215.78513 0.25775 -0.10126 0.03783
Local -3632.62608 -5549.44294 -3843.87685 -77.95647 502.87327 448.96466
n-local -87.58723 -93.86825 -95.34534 -1.28249 -1.98816 -2.18011
augment 13.54149 15.51850 15.33367 0.28215 0.46582 0.50522
Kinetic 845.14425 863.88170 862.76987 -1.60857 2.51675 2.92183
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0291756 -2.1201729 -1.7819056 -0.1562283 -0.5194791 -0.3286087
in kB -0.2709249 -0.2830744 -0.2379107 -0.0208588 -0.0693581 -0.0438741
external PRESSURE = -0.2639700 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.164E+02 -.162E+02 0.462E+02 0.162E+02 0.181E+02 -.484E+02 0.318E+00 -.202E+01 0.210E+01 -.568E-03 0.730E-03 0.879E-03
0.127E+02 -.889E+01 0.157E+03 -.132E+02 0.619E+01 -.155E+03 0.437E+00 0.286E+01 -.185E+01 -.482E-03 0.376E-03 0.118E-02
-.694E+02 -.198E+03 0.711E+02 0.696E+02 0.199E+03 -.710E+02 -.907E-01 -.671E+00 0.296E+00 -.596E-03 -.532E-04 0.125E-02
0.991E+02 0.208E+03 -.866E+02 -.101E+03 -.212E+03 0.909E+02 0.250E+01 0.449E+01 -.434E+01 -.164E-03 0.150E-02 0.641E-03
-.238E+03 0.412E+02 0.394E+02 0.244E+03 -.421E+02 -.424E+02 -.598E+01 0.734E+00 0.291E+01 0.925E-04 0.453E-03 0.491E-03
0.221E+03 -.113E+03 -.100E+02 -.227E+03 0.116E+03 0.826E+01 0.578E+01 -.256E+01 0.186E+01 -.134E-02 0.113E-02 0.948E-03
0.202E+02 0.962E+01 0.841E+02 -.220E+02 -.113E+02 -.893E+02 0.186E+01 0.162E+01 0.507E+01 -.820E-04 0.144E-03 0.248E-03
-.130E+02 -.593E+02 0.562E+02 0.135E+02 0.631E+02 -.608E+02 -.498E+00 -.361E+01 0.447E+01 -.108E-03 0.878E-04 0.108E-03
-.319E+02 -.577E+02 -.386E+02 0.336E+02 0.595E+02 0.433E+02 -.178E+01 -.180E+01 -.497E+01 -.183E-03 -.292E-04 0.304E-03
-.300E+02 0.786E+02 -.196E+02 0.337E+02 -.827E+02 0.205E+02 -.381E+01 0.404E+01 -.841E+00 -.185E-04 0.295E-03 0.118E-03
0.314E+02 0.137E+02 -.737E+02 -.325E+02 -.112E+02 0.787E+02 0.105E+01 -.257E+01 -.493E+01 -.827E-04 0.423E-03 0.212E-03
0.694E+02 0.534E+02 0.153E+02 -.743E+02 -.557E+02 -.173E+02 0.482E+01 0.221E+01 0.203E+01 -.880E-04 0.314E-03 0.145E-03
-.557E+02 0.673E+02 -.238E+01 0.576E+02 -.726E+02 0.295E+01 -.188E+01 0.529E+01 -.437E+00 0.323E-05 0.191E-03 0.119E-03
-.400E+02 -.246E+01 0.697E+02 0.396E+02 0.363E+01 -.753E+02 0.468E+00 -.114E+01 0.548E+01 0.157E-04 0.502E-04 0.252E-03
-.778E+02 -.362E+02 -.227E+02 0.819E+02 0.399E+02 0.249E+02 -.390E+01 -.364E+01 -.207E+01 -.104E-03 0.275E-04 0.173E-03
0.829E+02 0.259E+02 -.814E+01 -.872E+02 -.298E+02 0.849E+01 0.414E+01 0.382E+01 -.272E+00 -.121E-03 0.379E-03 0.252E-03
0.436E+02 -.663E+02 -.417E+02 -.450E+02 0.708E+02 0.450E+02 0.133E+01 -.449E+01 -.322E+01 -.160E-03 0.691E-05 0.180E-03
0.388E+02 -.418E+02 0.581E+02 -.385E+02 0.437E+02 -.635E+02 -.400E+00 -.180E+01 0.534E+01 -.276E-03 0.145E-03 0.438E-03
0.580E+02 0.170E+03 0.221E+03 -.580E+02 -.173E+03 -.257E+03 0.128E+00 0.341E+01 0.354E+02 -.124E-03 0.123E-02 0.143E-02
-.145E+03 0.235E+02 -.224E+03 0.141E+03 -.225E+02 0.259E+03 0.394E+01 -.103E+01 -.353E+02 -.320E-04 0.136E-02 0.180E-02
0.456E+02 -.929E+02 -.264E+03 -.322E+02 0.941E+02 0.298E+03 -.134E+02 -.117E+01 -.346E+02 -.188E-02 0.155E-02 0.240E-02
-----------------------------------------------------------------------------------------------
0.499E+01 -.202E+01 0.278E+02 -.355E-13 0.284E-13 -.568E-13 -.497E+01 0.199E+01 -.278E+02 -.629E-02 0.103E-01 0.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24797 10.27038 10.30439 0.046468 -0.124940 -0.048460
6.46148 11.36238 8.82544 -0.080689 0.157008 -0.167651
6.97392 12.59673 8.95783 0.076600 -0.182573 0.337846
5.05647 7.93037 10.76747 0.164157 -0.030282 -0.056558
8.90398 9.90342 10.37802 -0.004261 -0.122921 -0.182132
4.01807 11.51025 10.94144 0.056841 0.108905 0.113786
6.10477 11.05082 7.84083 0.021203 -0.051288 -0.126717
7.06958 13.28178 8.11760 0.029667 0.156470 -0.116432
7.32756 12.95708 9.93903 -0.067602 0.006299 -0.281553
5.80028 7.13551 10.93333 -0.103010 -0.104164 0.049061
4.85486 8.43672 11.72359 -0.086392 -0.064560 0.096825
4.12451 7.50218 10.37664 -0.036596 -0.104984 0.017485
9.26895 8.87036 10.46893 0.027154 -0.057563 0.134263
8.79428 10.12441 9.30506 -0.015959 0.026494 -0.076009
9.64902 10.59730 10.77926 0.155051 0.062671 0.171187
3.21732 10.76118 10.99730 -0.102132 -0.109702 0.081381
3.75859 12.37583 11.56469 -0.079431 0.016957 0.061826
4.10444 11.84919 9.89917 -0.079168 0.090844 -0.106234
5.56656 8.84999 9.79883 0.104206 0.244905 -0.168546
7.67991 10.06829 11.08769 -0.054649 0.002245 0.112934
5.25930 10.98117 11.41444 0.028543 0.080179 0.153697
-----------------------------------------------------------------------------------
total drift: 0.014490 -0.019169 -0.018079
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4097371106 eV
energy without entropy= -116.4213561317 energy(sigma->0) = -116.41361012
d Force = 0.8838097E-02[ 0.267E-03, 0.174E-01] d Energy = 0.8898817E-02-0.607E-04
d Force = 0.3516331E+00[ 0.482E+00, 0.222E+00] d Ewald = 0.3515486E+00 0.845E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7428857E-02 (-0.1280559E+00)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4779516 magnetization 0.0000002
free energy = -0.116417156084E+03 energy without entropy= -0.116428779194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1798119E-02 (-0.2621150E-02)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4799248 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0029
1.0029
free energy = -0.116418954203E+03 energy without entropy= -0.116430577732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2293854E-03 (-0.8581583E-04)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4792353 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
0.9493 2.2128
free energy = -0.116418724818E+03 energy without entropy= -0.116430348005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1494032E-03 (-0.7261244E-04)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4786693 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
2.1932 1.0892 1.0892
free energy = -0.116418874221E+03 energy without entropy= -0.116430497531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7194948E-05 (-0.1591236E-04)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4790391 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
2.4415 1.1613 1.1613 0.7962
free energy = -0.116418867026E+03 energy without entropy= -0.116430490497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3094853E-05 (-0.2368818E-05)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4790391 magnetization 0.0000002
free energy = -0.116418870121E+03 energy without entropy= -0.116430493629E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7695 2 -58.4716 3 -58.9112 4 -59.5083 5 -59.5294
6 -59.5228 7 -42.0122 8 -42.1266 9 -42.0536 10 -41.7729
11 -41.8149 12 -41.8213 13 -41.7790 14 -41.8477 15 -41.7930
16 -41.8151 17 -41.8150 18 -41.8640 19 -80.2745 20 -80.3084
21 -80.2548
E-fermi : -6.0362 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 -25.5158 1.00000
2 -24.8726 1.00000
3 -24.7677 1.00000
4 -18.8917 1.00000
5 -17.0575 1.00000
6 -16.6384 1.00000
7 -16.4524 1.00000
8 -14.2161 1.00000
9 -12.9253 1.00000
10 -11.7768 1.00000
11 -11.6273 1.00000
12 -11.5016 1.00000
13 -10.9094 1.00000
14 -10.8178 1.00000
15 -10.6946 1.00000
16 -10.4978 1.00000
17 -10.3642 1.00000
18 -10.2988 1.00000
19 -9.7059 1.00000
20 -8.3360 1.00000
21 -7.7013 1.00000
22 -7.4858 1.00000
23 -6.9732 1.00000
24 -6.8865 1.00000
25 -6.7847 1.00000
26 -6.6796 1.00003
27 -6.2046 0.99997
28 -1.6930 -0.00000
29 -0.4940 0.00000
30 -0.1860 0.00000
31 -0.1211 0.00000
32 0.0551 0.00000
33 0.0705 0.00000
34 0.1123 0.00000
35 0.2524 0.00000
36 0.2852 0.00000
37 0.2959 0.00000
38 0.3410 0.00000
39 0.4414 0.00000
40 0.4613 0.00000
41 0.4659 0.00000
42 0.4809 0.00000
43 0.4959 0.00000
44 0.5157 0.00000
45 0.5481 0.00000
46 0.5898 0.00000
47 0.6399 0.00000
48 0.6651 0.00000
49 0.6906 0.00000
50 0.7146 0.00000
51 0.7233 0.00000
52 0.7978 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5158 1.00000
2 -24.8726 1.00000
3 -24.7677 1.00000
4 -18.8917 1.00000
5 -17.0575 1.00000
6 -16.6384 1.00000
7 -16.4524 1.00000
8 -14.2161 1.00000
9 -12.9253 1.00000
10 -11.7768 1.00000
11 -11.6273 1.00000
12 -11.5016 1.00000
13 -10.9094 1.00000
14 -10.8178 1.00000
15 -10.6946 1.00000
16 -10.4978 1.00000
17 -10.3642 1.00000
18 -10.2988 1.00000
19 -9.7059 1.00000
20 -8.3360 1.00000
21 -7.7013 1.00000
22 -7.4858 1.00000
23 -6.9732 1.00000
24 -6.8865 1.00000
25 -6.7847 1.00000
26 -6.6796 1.00003
27 -6.2046 0.99997
28 -1.6930 -0.00000
29 -0.4940 0.00000
30 -0.1860 0.00000
31 -0.1211 0.00000
32 0.0551 0.00000
33 0.0705 0.00000
34 0.1123 0.00000
35 0.2524 0.00000
36 0.2852 0.00000
37 0.2959 0.00000
38 0.3410 0.00000
39 0.4414 0.00000
40 0.4613 0.00000
41 0.4659 0.00000
42 0.4809 0.00000
43 0.4959 0.00000
44 0.5157 0.00000
45 0.5481 0.00000
46 0.5897 0.00000
47 0.6399 0.00000
48 0.6651 0.00000
49 0.6906 0.00000
50 0.7146 0.00000
51 0.7233 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
19.642 27.412 -0.006 0.008 0.000 -0.012 0.016 0.000
27.412 38.259 -0.009 0.011 0.000 -0.016 0.022 0.001
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.003 -0.001
0.008 0.011 0.002 4.357 0.001 0.003 8.128 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.012 -0.016 8.126 0.003 -0.001 15.169 0.006 -0.001
0.016 0.022 0.003 8.128 0.001 0.006 15.173 0.002
0.000 0.001 -0.001 0.001 8.128 -0.001 0.002 15.174
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.006 0.008 0.000 -0.012 0.016 0.000
27.412 38.259 -0.009 0.011 0.000 -0.016 0.022 0.001
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.003 -0.001
0.008 0.011 0.002 4.357 0.001 0.003 8.128 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.012 -0.016 8.126 0.003 -0.001 15.169 0.006 -0.001
0.016 0.022 0.003 8.128 0.001 0.006 15.173 0.002
0.000 0.001 -0.001 0.001 8.128 -0.001 0.002 15.174
total augmentation occupancy for first ion, spin component: 1
11.762 -6.078 -0.625 1.163 -0.167 0.270 -0.492 0.074
-6.078 3.332 0.480 -0.858 0.113 -0.190 0.334 -0.048
-0.625 0.480 5.314 0.519 0.034 -1.661 -0.269 -0.006
1.163 -0.858 0.519 5.252 0.191 -0.268 -1.638 -0.098
-0.167 0.113 0.034 0.191 5.838 -0.007 -0.098 -1.895
0.270 -0.190 -1.661 -0.268 -0.007 0.544 0.119 0.000
-0.492 0.334 -0.269 -1.638 -0.098 0.119 0.533 0.042
0.074 -0.048 -0.006 -0.098 -1.895 0.000 0.042 0.644
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 1258.25521 2183.10988 1260.69945 54.80378 -272.98561 -243.56572
Hartree 1814.20153 2791.08220 2013.32648 22.75268 -227.73681 -205.38040
E(xc) -215.87443 -215.71232 -215.73088 0.25919 -0.09937 0.03762
Local -3630.61556 -5546.92211 -3844.02994 -75.41949 499.56276 447.44534
n-local -87.40382 -93.68835 -95.23298 -1.29329 -1.94883 -2.14655
augment 13.54013 15.51147 15.34845 0.28789 0.46197 0.49988
Kinetic 844.70216 863.40441 862.62075 -1.55598 2.39789 2.87547
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2506252 -2.2706739 -2.0545344 -0.1652091 -0.3479863 -0.2343657
in kB -0.3004917 -0.3031685 -0.2743107 -0.0220579 -0.0464613 -0.0312913
external PRESSURE = -0.2926570 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.171E+02 0.461E+02 0.163E+02 0.189E+02 -.483E+02 0.328E+00 -.187E+01 0.204E+01 0.151E-02 -.367E-02 0.203E-02
0.131E+02 -.888E+01 0.157E+03 -.137E+02 0.608E+01 -.155E+03 0.459E+00 0.276E+01 -.184E+01 0.190E-02 0.262E-03 0.135E-02
-.698E+02 -.198E+03 0.716E+02 0.700E+02 0.199E+03 -.717E+02 -.990E-01 -.554E+00 0.162E+00 0.786E-03 -.313E-02 0.694E-03
0.986E+02 0.208E+03 -.856E+02 -.101E+03 -.212E+03 0.899E+02 0.242E+01 0.453E+01 -.429E+01 0.135E-02 -.478E-02 0.216E-02
-.238E+03 0.416E+02 0.388E+02 0.244E+03 -.424E+02 -.419E+02 -.593E+01 0.778E+00 0.293E+01 0.161E-02 -.471E-02 0.158E-02
0.221E+03 -.112E+03 -.107E+02 -.227E+03 0.115E+03 0.899E+01 0.576E+01 -.255E+01 0.182E+01 -.345E-02 -.118E-03 0.406E-02
0.200E+02 0.996E+01 0.841E+02 -.218E+02 -.117E+02 -.893E+02 0.184E+01 0.167E+01 0.506E+01 0.375E-03 -.364E-03 0.268E-03
-.129E+02 -.589E+02 0.562E+02 0.134E+02 0.624E+02 -.606E+02 -.485E+00 -.353E+01 0.442E+01 0.305E-03 -.381E-03 0.324E-03
-.320E+02 -.580E+02 -.385E+02 0.337E+02 0.599E+02 0.433E+02 -.180E+01 -.187E+01 -.500E+01 0.166E-03 -.453E-03 0.145E-03
-.300E+02 0.785E+02 -.194E+02 0.337E+02 -.826E+02 0.203E+02 -.380E+01 0.404E+01 -.842E+00 -.258E-03 0.620E-04 -.161E-05
0.314E+02 0.140E+02 -.735E+02 -.325E+02 -.116E+02 0.784E+02 0.106E+01 -.252E+01 -.490E+01 0.360E-03 -.657E-03 0.681E-04
0.691E+02 0.534E+02 0.153E+02 -.738E+02 -.557E+02 -.172E+02 0.478E+01 0.221E+01 0.200E+01 0.698E-03 -.495E-03 0.427E-03
-.557E+02 0.670E+02 -.246E+01 0.576E+02 -.723E+02 0.304E+01 -.190E+01 0.525E+01 -.434E+00 -.529E-04 -.473E-03 0.168E-03
-.403E+02 -.243E+01 0.696E+02 0.398E+02 0.359E+01 -.751E+02 0.428E+00 -.114E+01 0.548E+01 0.354E-03 -.945E-03 0.141E-03
-.775E+02 -.360E+02 -.228E+02 0.814E+02 0.396E+02 0.250E+02 -.383E+01 -.359E+01 -.206E+01 0.315E-03 -.644E-03 0.387E-03
0.827E+02 0.259E+02 -.827E+01 -.867E+02 -.297E+02 0.862E+01 0.409E+01 0.379E+01 -.268E+00 -.265E-03 -.186E-03 0.707E-03
0.437E+02 -.661E+02 -.417E+02 -.450E+02 0.705E+02 0.449E+02 0.134E+01 -.447E+01 -.320E+01 -.400E-03 -.310E-03 0.497E-03
0.391E+02 -.418E+02 0.578E+02 -.388E+02 0.436E+02 -.632E+02 -.357E+00 -.180E+01 0.531E+01 -.494E-03 -.409E-04 0.490E-03
0.596E+02 0.170E+03 0.221E+03 -.599E+02 -.173E+03 -.257E+03 0.360E+00 0.320E+01 0.354E+02 -.399E-03 0.443E-02 0.440E-02
-.146E+03 0.239E+02 -.223E+03 0.142E+03 -.230E+02 0.259E+03 0.393E+01 -.998E+00 -.353E+02 -.322E-02 -.703E-02 0.219E-02
0.452E+02 -.939E+02 -.263E+03 -.317E+02 0.954E+02 0.298E+03 -.135E+02 -.132E+01 -.345E+02 0.405E-02 0.468E-03 0.300E-02
-----------------------------------------------------------------------------------------------
0.495E+01 -.201E+01 0.279E+02 -.711E-13 0.568E-13 -.568E-13 -.494E+01 0.202E+01 -.279E+02 0.523E-02 -.232E-01 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24780 10.27378 10.30601 0.044938 -0.050891 -0.125961
6.46106 11.36612 8.82478 -0.126241 -0.036872 -0.127254
6.97463 12.59677 8.95425 0.103466 0.075163 0.060541
5.05890 7.93110 10.76281 0.067362 -0.000920 -0.021307
8.90348 9.89863 10.38079 0.122488 -0.043942 -0.106715
4.01689 11.51046 10.94725 -0.028121 0.094520 0.077613
6.10682 11.04650 7.84170 0.020604 -0.031178 -0.126053
7.07032 13.28145 8.10603 0.019805 0.040671 0.029109
7.32696 12.96486 9.92865 -0.033600 0.024727 -0.166398
5.80325 7.13587 10.92823 -0.095668 -0.072323 0.025435
4.85406 8.43369 11.72396 -0.061994 -0.100584 0.006205
4.12496 7.49882 10.37196 0.053284 -0.051789 0.037525
9.27247 8.86468 10.47239 -0.021448 0.003476 0.143125
8.80065 10.11987 9.30667 -0.036921 0.027458 -0.053986
9.65017 10.59616 10.78734 0.044230 -0.046695 0.103233
3.21461 10.75735 11.00354 -0.004325 -0.036452 0.084985
3.75481 12.37659 11.57151 -0.060027 -0.030253 0.042606
4.09639 11.85199 9.90298 -0.066546 0.062953 -0.045272
5.56457 8.85888 9.79678 0.041215 0.089935 -0.129561
7.67698 10.06617 11.08782 0.057471 -0.029033 0.109676
5.26203 10.98560 11.41553 -0.039972 0.112028 0.182456
-----------------------------------------------------------------------------------
total drift: 0.016967 -0.016190 -0.017393
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4188701207 eV
energy without entropy= -116.4304936292 energy(sigma->0) = -116.42274462
d Force = 0.9095008E-02[ 0.579E-02, 0.124E-01] d Energy = 0.9133010E-02-0.380E-04
d Force = 0.2361500E+01[ 0.238E+01, 0.234E+01] d Ewald = 0.2361510E+01-0.959E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.009133 1 .order -0.009095 -0.012397 -0.005793
(g-gl).g = 0.413E-01 g.g = 0.404E-01 gl.gl = 0.788E-01
g(Force) = 0.404E-01 g(Stress)= 0.000E+00 ortho = 0.737E-03
gamma = 0.52376
trial = 0.30417
opt step = 0.57093 (harmonic = 0.57093) maximal distance =0.01670356
next E = -116.421372 (d E = -0.01164)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1287226E-02 (-0.9851460E-01)
number of electron 53.9999988 magnetization 0.0000000
augmentation part 2.4770744 magnetization 0.0000001
free energy = -0.116420154252E+03 energy without entropy= -0.116431782381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1368738E-02 (-0.2013338E-02)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4787867 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
1.0135
free energy = -0.116421522989E+03 energy without entropy= -0.116433151719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1745222E-03 (-0.6530128E-04)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4782145 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
0.9516 2.2181
free energy = -0.116421348467E+03 energy without entropy= -0.116432976885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1130460E-03 (-0.5518772E-04)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4777222 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
2.2027 1.0819 1.0819
free energy = -0.116421461513E+03 energy without entropy= -0.116433090135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5241938E-05 (-0.1202011E-04)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4780281 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
2.4491 1.1632 1.1632 0.7960
free energy = -0.116421456271E+03 energy without entropy= -0.116433085099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3163650E-05 (-0.1764053E-05)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4780281 magnetization 0.0000002
free energy = -0.116421459435E+03 energy without entropy= -0.116433088314E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7595 2 -58.4598 3 -58.9003 4 -59.5240 5 -59.5456
6 -59.5332 7 -42.0035 8 -42.0668 9 -42.0779 10 -41.7788
11 -41.7975 12 -41.8038 13 -41.7723 14 -41.8502 15 -41.7556
16 -41.7887 17 -41.8047 18 -41.8460 19 -80.2804 20 -80.3175
21 -80.2600
E-fermi : -6.0440 XC(G=0): -0.2615 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5207 1.00000
2 -24.8739 1.00000
3 -24.7663 1.00000
4 -18.8932 1.00000
5 -17.0547 1.00000
6 -16.6376 1.00000
7 -16.4455 1.00000
8 -14.2021 1.00000
9 -12.9263 1.00000
10 -11.7713 1.00000
11 -11.6267 1.00000
12 -11.4975 1.00000
13 -10.8978 1.00000
14 -10.8063 1.00000
15 -10.6828 1.00000
16 -10.4883 1.00000
17 -10.3560 1.00000
18 -10.2931 1.00000
19 -9.7192 1.00000
20 -8.3207 1.00000
21 -7.7035 1.00000
22 -7.4930 1.00000
23 -6.9754 1.00000
24 -6.8811 1.00000
25 -6.7948 1.00000
26 -6.6809 1.00003
27 -6.2124 0.99997
28 -1.6693 -0.00000
29 -0.4974 0.00000
30 -0.1905 0.00000
31 -0.1240 0.00000
32 0.0533 0.00000
33 0.0694 0.00000
34 0.1104 0.00000
35 0.2508 0.00000
36 0.2824 0.00000
37 0.2928 0.00000
38 0.3393 0.00000
39 0.4386 0.00000
40 0.4596 0.00000
41 0.4658 0.00000
42 0.4772 0.00000
43 0.4936 0.00000
44 0.5128 0.00000
45 0.5462 0.00000
46 0.5888 0.00000
47 0.6355 0.00000
48 0.6624 0.00000
49 0.6907 0.00000
50 0.7147 0.00000
51 0.7211 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 -25.5207 1.00000
2 -24.8739 1.00000
3 -24.7663 1.00000
4 -18.8932 1.00000
5 -17.0547 1.00000
6 -16.6376 1.00000
7 -16.4455 1.00000
8 -14.2021 1.00000
9 -12.9263 1.00000
10 -11.7713 1.00000
11 -11.6267 1.00000
12 -11.4975 1.00000
13 -10.8978 1.00000
14 -10.8063 1.00000
15 -10.6828 1.00000
16 -10.4883 1.00000
17 -10.3560 1.00000
18 -10.2931 1.00000
19 -9.7192 1.00000
20 -8.3207 1.00000
21 -7.7035 1.00000
22 -7.4930 1.00000
23 -6.9754 1.00000
24 -6.8811 1.00000
25 -6.7948 1.00000
26 -6.6809 1.00003
27 -6.2124 0.99997
28 -1.6693 -0.00000
29 -0.4974 0.00000
30 -0.1905 0.00000
31 -0.1240 0.00000
32 0.0533 0.00000
33 0.0694 0.00000
34 0.1104 0.00000
35 0.2508 0.00000
36 0.2823 0.00000
37 0.2928 0.00000
38 0.3393 0.00000
39 0.4386 0.00000
40 0.4596 0.00000
41 0.4657 0.00000
42 0.4772 0.00000
43 0.4936 0.00000
44 0.5128 0.00000
45 0.5462 0.00000
46 0.5888 0.00000
47 0.6355 0.00000
48 0.6624 0.00000
49 0.6907 0.00000
50 0.7147 0.00000
51 0.7211 0.00000
52 0.7953 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.642 27.411 -0.006 0.008 0.000 -0.012 0.016 0.001
27.411 38.258 -0.009 0.012 0.000 -0.016 0.022 0.001
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.003 -0.001
0.008 0.012 0.002 4.357 0.001 0.003 8.128 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.129
-0.012 -0.016 8.126 0.003 -0.001 15.169 0.006 -0.001
0.016 0.022 0.003 8.128 0.001 0.006 15.173 0.002
0.001 0.001 -0.001 0.001 8.129 -0.001 0.002 15.174
pseudopotential strength for first ion, spin component: 2
19.642 27.411 -0.006 0.008 0.000 -0.012 0.016 0.001
27.411 38.258 -0.009 0.012 0.000 -0.016 0.022 0.001
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.003 -0.001
0.008 0.012 0.002 4.357 0.001 0.003 8.128 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.129
-0.012 -0.016 8.126 0.003 -0.001 15.169 0.006 -0.001
0.016 0.022 0.003 8.128 0.001 0.006 15.173 0.002
0.001 0.001 -0.001 0.001 8.129 -0.001 0.002 15.174
total augmentation occupancy for first ion, spin component: 1
11.829 -6.119 -0.653 1.179 -0.170 0.281 -0.498 0.075
-6.119 3.357 0.497 -0.867 0.115 -0.196 0.337 -0.049
-0.653 0.497 5.338 0.537 0.030 -1.670 -0.276 -0.005
1.179 -0.867 0.537 5.271 0.203 -0.275 -1.646 -0.103
-0.170 0.115 0.030 0.203 5.872 -0.005 -0.103 -1.909
0.281 -0.196 -1.670 -0.275 -0.005 0.548 0.121 -0.000
-0.498 0.337 -0.276 -1.646 -0.103 0.121 0.536 0.044
0.075 -0.049 -0.005 -0.103 -1.909 -0.000 0.044 0.649
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 1257.44384 2182.25096 1260.26559 53.48633 -270.79935 -242.58554
Hartree 1813.18711 2789.80113 2013.59692 21.78102 -226.79411 -204.94648
E(xc) -215.82653 -215.66071 -215.68318 0.26039 -0.09772 0.03737
Local -3628.80414 -5544.69650 -3844.14629 -73.17785 496.65574 446.12835
n-local -87.23994 -93.52763 -95.12734 -1.30341 -1.91629 -2.11974
augment 13.53735 15.50360 15.35963 0.29270 0.45855 0.49531
Kinetic 844.30796 862.97466 862.49039 -1.50861 2.29370 2.83662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4502021 -2.4103557 -2.3001472 -0.1694187 -0.1994606 -0.1541141
in kB -0.3271382 -0.3218181 -0.3071036 -0.0226199 -0.0266309 -0.0205765
external PRESSURE = -0.3186866 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.179E+02 0.460E+02 0.165E+02 0.197E+02 -.482E+02 0.339E+00 -.175E+01 0.198E+01 0.151E-02 -.444E-02 0.208E-02
0.135E+02 -.887E+01 0.156E+03 -.141E+02 0.598E+01 -.155E+03 0.479E+00 0.268E+01 -.183E+01 0.203E-02 -.777E-03 0.170E-02
-.702E+02 -.199E+03 0.721E+02 0.704E+02 0.199E+03 -.724E+02 -.107E+00 -.454E+00 0.476E-01 0.102E-02 -.351E-02 0.115E-02
0.981E+02 0.208E+03 -.847E+02 -.100E+03 -.213E+03 0.890E+02 0.236E+01 0.456E+01 -.425E+01 0.163E-02 -.500E-02 0.160E-02
-.238E+03 0.420E+02 0.384E+02 0.244E+03 -.428E+02 -.414E+02 -.590E+01 0.814E+00 0.296E+01 0.160E-02 -.500E-02 0.147E-02
0.221E+03 -.112E+03 -.114E+02 -.227E+03 0.114E+03 0.964E+01 0.575E+01 -.254E+01 0.178E+01 -.276E-02 -.889E-03 0.407E-02
0.199E+02 0.103E+02 0.840E+02 -.217E+02 -.120E+02 -.892E+02 0.183E+01 0.171E+01 0.505E+01 0.400E-03 -.611E-03 0.309E-03
-.129E+02 -.585E+02 0.562E+02 0.133E+02 0.619E+02 -.604E+02 -.474E+00 -.346E+01 0.437E+01 0.358E-03 -.420E-03 0.345E-03
-.320E+02 -.583E+02 -.384E+02 0.338E+02 0.603E+02 0.433E+02 -.181E+01 -.194E+01 -.502E+01 0.242E-03 -.520E-03 0.266E-03
-.300E+02 0.784E+02 -.193E+02 0.337E+02 -.825E+02 0.201E+02 -.379E+01 0.404E+01 -.843E+00 0.691E-04 -.360E-03 0.149E-04
0.314E+02 0.142E+02 -.733E+02 -.325E+02 -.119E+02 0.781E+02 0.106E+01 -.248E+01 -.487E+01 0.333E-03 -.643E-03 0.358E-03
0.688E+02 0.535E+02 0.153E+02 -.734E+02 -.557E+02 -.172E+02 0.474E+01 0.220E+01 0.198E+01 0.448E-03 -.762E-03 0.248E-03
-.556E+02 0.669E+02 -.254E+01 0.575E+02 -.720E+02 0.312E+01 -.191E+01 0.522E+01 -.432E+00 0.286E-04 -.807E-03 0.158E-03
-.405E+02 -.240E+01 0.694E+02 0.400E+02 0.357E+01 -.749E+02 0.393E+00 -.114E+01 0.547E+01 0.375E-03 -.104E-02 -.351E-04
-.772E+02 -.359E+02 -.230E+02 0.809E+02 0.393E+02 0.251E+02 -.377E+01 -.354E+01 -.206E+01 0.479E-03 -.604E-03 0.450E-03
0.824E+02 0.259E+02 -.838E+01 -.864E+02 -.296E+02 0.873E+01 0.405E+01 0.376E+01 -.264E+00 -.345E-03 -.475E-03 0.717E-03
0.437E+02 -.659E+02 -.417E+02 -.451E+02 0.703E+02 0.449E+02 0.134E+01 -.445E+01 -.319E+01 -.393E-03 -.236E-03 0.644E-03
0.393E+02 -.417E+02 0.576E+02 -.390E+02 0.436E+02 -.629E+02 -.321E+00 -.179E+01 0.528E+01 -.433E-03 -.141E-03 0.373E-03
0.609E+02 0.169E+03 0.221E+03 -.615E+02 -.172E+03 -.257E+03 0.564E+00 0.302E+01 0.354E+02 0.677E-03 0.351E-02 0.225E-02
-.146E+03 0.243E+02 -.223E+03 0.143E+03 -.234E+02 0.258E+03 0.392E+01 -.972E+00 -.352E+02 -.357E-02 -.756E-02 0.286E-02
0.448E+02 -.948E+02 -.263E+03 -.312E+02 0.964E+02 0.298E+03 -.136E+02 -.145E+01 -.344E+02 0.489E-02 -.109E-02 0.378E-02
-----------------------------------------------------------------------------------------------
0.492E+01 -.202E+01 0.280E+02 0.000E+00 0.284E-13 0.568E-13 -.491E+01 0.203E+01 -.281E+02 0.860E-02 -.314E-01 0.248E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24766 10.27675 10.30742 0.042715 0.015797 -0.196335
6.46069 11.36940 8.82420 -0.167413 -0.207687 -0.091420
6.97525 12.59681 8.95111 0.126963 0.295414 -0.176260
5.06102 7.93174 10.75872 -0.016965 0.021565 0.008541
8.90305 9.89443 10.38323 0.229220 0.022819 -0.041440
4.01586 11.51064 10.95236 -0.101037 0.084272 0.044366
6.10862 11.04271 7.84246 0.020724 -0.013041 -0.123839
7.07096 13.28116 8.09588 0.012000 -0.057059 0.153685
7.32644 12.97169 9.91954 -0.003684 0.042286 -0.066012
5.80586 7.13619 10.92376 -0.089865 -0.043890 0.004922
4.85336 8.43103 11.72428 -0.040173 -0.131427 -0.073397
4.12536 7.49586 10.36785 0.131423 -0.004941 0.054658
9.27556 8.85970 10.47542 -0.063917 0.056619 0.150937
8.80624 10.11589 9.30808 -0.055249 0.028278 -0.033747
9.65118 10.59516 10.79442 -0.049677 -0.140249 0.044608
3.21222 10.75400 11.00902 0.079882 0.026822 0.088057
3.75148 12.37726 11.57748 -0.042412 -0.071746 0.025691
4.08934 11.85445 9.90632 -0.054948 0.038361 0.008699
5.56283 8.86669 9.79498 -0.013632 -0.044444 -0.098260
7.67441 10.06431 11.08794 0.155138 -0.057055 0.107741
5.26441 10.98948 11.41649 -0.099091 0.139304 0.208806
-----------------------------------------------------------------------------------
total drift: 0.016817 -0.014780 -0.017731
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4214594350 eV
energy without entropy= -116.4330883141 energy(sigma->0) = -116.42533573
d Force = 0.2570325E-02[ 0.604E-04, 0.508E-02] d Energy = 0.2589314E-02-0.190E-04
d Force = 0.2104088E+01[ 0.212E+01, 0.209E+01] d Ewald = 0.2104094E+01-0.661E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5653909E-02 (-0.1550685E+00)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4751420 magnetization 0.0000000
free energy = -0.116427110180E+03 energy without entropy= -0.116438745021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2229058E-02 (-0.3250190E-02)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4747619 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0064
1.0064
free energy = -0.116429339238E+03 energy without entropy= -0.116440975106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1676444E-03 (-0.8895679E-04)
number of electron 53.9999994 magnetization 0.0000001
augmentation part 2.4748012 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
1.0037 2.2345
free energy = -0.116429171593E+03 energy without entropy= -0.116440806866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1216410E-03 (-0.7218353E-04)
number of electron 53.9999994 magnetization 0.0000001
augmentation part 2.4745395 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
2.2633 0.9697 0.9697
free energy = -0.116429293234E+03 energy without entropy= -0.116440929284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3526673E-05 (-0.1473386E-04)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4746467 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
2.4351 0.7887 1.2133 1.2133
free energy = -0.116429296761E+03 energy without entropy= -0.116440933209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3748363E-05 (-0.5248902E-05)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4746467 magnetization 0.0000002
free energy = -0.116429300510E+03 energy without entropy= -0.116440936982E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7636 2 -58.4742 3 -58.9109 4 -59.5333 5 -59.5523
6 -59.5250 7 -42.0216 8 -42.0980 9 -42.1205 10 -41.7824
11 -41.7970 12 -41.8016 13 -41.7804 14 -41.8553 15 -41.7575
16 -41.7629 17 -41.8054 18 -41.8172 19 -80.2934 20 -80.3036
21 -80.2370
E-fermi : -6.0411 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 -25.4923 1.00000
2 -24.8406 1.00000
3 -24.7470 1.00000
4 -18.8683 1.00000
5 -17.0414 1.00000
6 -16.6442 1.00000
7 -16.4312 1.00000
8 -14.2339 1.00000
9 -12.9153 1.00000
10 -11.7633 1.00000
11 -11.6059 1.00000
12 -11.4894 1.00000
13 -10.8813 1.00000
14 -10.7963 1.00000
15 -10.6728 1.00000
16 -10.4784 1.00000
17 -10.3402 1.00000
18 -10.2741 1.00000
19 -9.7207 1.00000
20 -8.3391 1.00000
21 -7.7121 1.00000
22 -7.4972 1.00000
23 -6.9573 1.00000
24 -6.8879 1.00000
25 -6.7960 1.00000
26 -6.6702 1.00004
27 -6.2094 0.99996
28 -1.7084 -0.00000
29 -0.5011 0.00000
30 -0.1973 0.00000
31 -0.1270 0.00000
32 0.0484 0.00000
33 0.0718 0.00000
34 0.1123 0.00000
35 0.2504 0.00000
36 0.2801 0.00000
37 0.2884 0.00000
38 0.3328 0.00000
39 0.4420 0.00000
40 0.4580 0.00000
41 0.4637 0.00000
42 0.4744 0.00000
43 0.4919 0.00000
44 0.5142 0.00000
45 0.5424 0.00000
46 0.5859 0.00000
47 0.6435 0.00000
48 0.6582 0.00000
49 0.6923 0.00000
50 0.7186 0.00000
51 0.7242 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 -25.4923 1.00000
2 -24.8406 1.00000
3 -24.7470 1.00000
4 -18.8683 1.00000
5 -17.0414 1.00000
6 -16.6442 1.00000
7 -16.4312 1.00000
8 -14.2339 1.00000
9 -12.9153 1.00000
10 -11.7633 1.00000
11 -11.6059 1.00000
12 -11.4894 1.00000
13 -10.8813 1.00000
14 -10.7963 1.00000
15 -10.6728 1.00000
16 -10.4784 1.00000
17 -10.3402 1.00000
18 -10.2741 1.00000
19 -9.7207 1.00000
20 -8.3391 1.00000
21 -7.7121 1.00000
22 -7.4972 1.00000
23 -6.9573 1.00000
24 -6.8879 1.00000
25 -6.7960 1.00000
26 -6.6702 1.00004
27 -6.2094 0.99996
28 -1.7084 -0.00000
29 -0.5011 0.00000
30 -0.1973 0.00000
31 -0.1270 0.00000
32 0.0484 0.00000
33 0.0717 0.00000
34 0.1123 0.00000
35 0.2504 0.00000
36 0.2801 0.00000
37 0.2884 0.00000
38 0.3328 0.00000
39 0.4420 0.00000
40 0.4580 0.00000
41 0.4637 0.00000
42 0.4744 0.00000
43 0.4919 0.00000
44 0.5142 0.00000
45 0.5424 0.00000
46 0.5859 0.00000
47 0.6435 0.00000
48 0.6582 0.00000
49 0.6923 0.00000
50 0.7186 0.00000
51 0.7242 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
19.641 27.411 -0.006 0.008 0.000 -0.011 0.016 0.001
27.411 38.258 -0.008 0.011 0.001 -0.016 0.022 0.001
-0.006 -0.008 4.356 0.002 -0.000 8.126 0.003 -0.001
0.008 0.011 0.002 4.357 0.001 0.003 8.127 0.001
0.000 0.001 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.011 -0.016 8.126 0.003 -0.001 15.169 0.006 -0.001
0.016 0.022 0.003 8.127 0.001 0.006 15.172 0.002
0.001 0.001 -0.001 0.001 8.128 -0.001 0.002 15.173
pseudopotential strength for first ion, spin component: 2
19.641 27.411 -0.006 0.008 0.000 -0.011 0.016 0.001
27.411 38.258 -0.008 0.011 0.001 -0.016 0.022 0.001
-0.006 -0.008 4.356 0.002 -0.000 8.126 0.003 -0.001
0.008 0.011 0.002 4.357 0.001 0.003 8.127 0.001
0.000 0.001 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.011 -0.016 8.126 0.003 -0.001 15.169 0.006 -0.001
0.016 0.022 0.003 8.127 0.001 0.006 15.172 0.002
0.001 0.001 -0.001 0.001 8.128 -0.001 0.002 15.173
total augmentation occupancy for first ion, spin component: 1
11.765 -6.079 -0.696 1.109 -0.167 0.299 -0.471 0.074
-6.079 3.333 0.523 -0.826 0.114 -0.207 0.322 -0.048
-0.696 0.523 5.333 0.518 0.052 -1.668 -0.269 -0.013
1.109 -0.826 0.518 5.255 0.229 -0.268 -1.640 -0.112
-0.167 0.114 0.052 0.229 5.815 -0.014 -0.113 -1.887
0.299 -0.207 -1.668 -0.268 -0.014 0.547 0.119 0.003
-0.471 0.322 -0.269 -1.640 -0.113 0.119 0.533 0.047
0.074 -0.048 -0.013 -0.112 -1.887 0.003 0.047 0.640
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 1252.31521 2177.74337 1262.16427 52.43263 -269.29031 -240.62844
Hartree 1809.70882 2785.64452 2013.91725 20.62714 -225.29337 -204.15204
E(xc) -215.75005 -215.58566 -215.60249 0.25872 -0.09482 0.03676
Local -3620.42029 -5536.19623 -3846.14929 -71.05997 493.62547 443.53953
n-local -87.21771 -93.40746 -95.03915 -1.26263 -1.97016 -2.07125
augment 13.53820 15.49712 15.34535 0.29491 0.46134 0.48652
Kinetic 844.04219 862.45717 861.93801 -1.53121 2.36434 2.75849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8394844 -2.9030232 -2.4819020 -0.2404192 -0.1974937 -0.0304263
in kB -0.3791131 -0.3875965 -0.3313706 -0.0320995 -0.0263683 -0.0040624
external PRESSURE = -0.3660267 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.169E+02 -.191E+02 0.452E+02 0.166E+02 0.208E+02 -.475E+02 0.309E+00 -.158E+01 0.225E+01 0.708E-02 -.228E-02 0.754E-03
0.137E+02 -.101E+02 0.156E+03 -.142E+02 0.750E+01 -.154E+03 0.608E+00 0.276E+01 -.182E+01 0.222E-02 -.217E-02 -.439E-02
-.701E+02 -.197E+03 0.724E+02 0.702E+02 0.197E+03 -.727E+02 -.218E+00 -.592E+00 0.160E-01 0.538E-02 0.542E-02 -.450E-02
0.972E+02 0.208E+03 -.838E+02 -.996E+02 -.212E+03 0.881E+02 0.232E+01 0.455E+01 -.424E+01 -.110E-02 -.112E-01 0.496E-02
-.237E+03 0.420E+02 0.383E+02 0.243E+03 -.428E+02 -.413E+02 -.591E+01 0.818E+00 0.297E+01 -.107E-02 -.296E-02 0.419E-02
0.221E+03 -.111E+03 -.115E+02 -.227E+03 0.114E+03 0.977E+01 0.572E+01 -.252E+01 0.172E+01 -.177E-02 -.330E-03 0.383E-02
0.196E+02 0.105E+02 0.840E+02 -.214E+02 -.122E+02 -.893E+02 0.181E+01 0.174E+01 0.507E+01 0.736E-03 -.359E-03 -.723E-03
-.128E+02 -.582E+02 0.565E+02 0.133E+02 0.617E+02 -.608E+02 -.467E+00 -.347E+01 0.442E+01 0.814E-03 -.690E-04 0.201E-03
-.319E+02 -.583E+02 -.384E+02 0.337E+02 0.604E+02 0.435E+02 -.182E+01 -.198E+01 -.508E+01 0.969E-03 0.513E-03 -.955E-03
-.300E+02 0.783E+02 -.191E+02 0.337E+02 -.824E+02 0.199E+02 -.377E+01 0.404E+01 -.844E+00 -.426E-03 -.814E-03 0.784E-04
0.314E+02 0.144E+02 -.732E+02 -.325E+02 -.121E+02 0.780E+02 0.108E+01 -.244E+01 -.488E+01 0.215E-03 -.190E-02 -.601E-04
0.686E+02 0.536E+02 0.153E+02 -.731E+02 -.558E+02 -.172E+02 0.472E+01 0.222E+01 0.196E+01 0.703E-03 -.135E-02 0.606E-03
-.555E+02 0.668E+02 -.276E+01 0.573E+02 -.720E+02 0.336E+01 -.190E+01 0.522E+01 -.455E+00 0.144E-04 -.523E-03 0.241E-03
-.404E+02 -.240E+01 0.693E+02 0.400E+02 0.356E+01 -.747E+02 0.387E+00 -.114E+01 0.546E+01 0.248E-03 -.484E-03 -.523E-03
-.770E+02 -.358E+02 -.233E+02 0.807E+02 0.392E+02 0.254E+02 -.375E+01 -.354E+01 -.209E+01 0.235E-03 -.415E-03 0.329E-03
0.821E+02 0.261E+02 -.853E+01 -.860E+02 -.298E+02 0.888E+01 0.401E+01 0.376E+01 -.268E+00 -.444E-03 -.591E-03 0.574E-03
0.438E+02 -.658E+02 -.418E+02 -.452E+02 0.702E+02 0.450E+02 0.135E+01 -.445E+01 -.321E+01 -.273E-03 -.578E-04 0.354E-03
0.394E+02 -.416E+02 0.574E+02 -.392E+02 0.434E+02 -.626E+02 -.288E+00 -.179E+01 0.524E+01 0.358E-05 0.252E-03 -.573E-03
0.622E+02 0.169E+03 0.221E+03 -.630E+02 -.172E+03 -.256E+03 0.802E+00 0.290E+01 0.354E+02 0.151E-02 0.575E-03 -.149E-02
-.146E+03 0.247E+02 -.222E+03 0.142E+03 -.239E+02 0.257E+03 0.388E+01 -.844E+00 -.352E+02 0.643E-02 -.861E-02 0.485E-02
0.434E+02 -.953E+02 -.263E+03 -.296E+02 0.969E+02 0.297E+03 -.138E+02 -.153E+01 -.343E+02 0.131E-02 0.448E-02 0.766E-02
-----------------------------------------------------------------------------------------------
0.496E+01 -.213E+01 0.279E+02 -.924E-13 -.568E-13 0.000E+00 -.496E+01 0.214E+01 -.279E+02 0.228E-01 -.228E-01 0.154E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24825 10.28009 10.30549 0.011281 0.085912 -0.018473
6.45742 11.36919 8.82203 0.032652 0.153196 -0.036766
6.97808 12.60194 8.94485 -0.087641 -0.131175 -0.250247
5.06291 7.93277 10.75467 -0.039241 0.020194 -0.003610
8.90656 9.89050 10.38501 0.160002 0.049845 0.012984
4.01306 11.51227 10.95837 -0.105185 0.032374 -0.021540
6.11083 11.03859 7.84111 -0.001827 -0.015927 -0.156362
7.07183 13.27988 8.08809 0.026851 -0.005135 0.082222
7.32583 12.97943 9.90904 0.035186 0.075236 0.042359
5.80699 7.13576 10.91926 -0.071195 -0.009920 -0.016585
4.85196 8.42602 11.72334 -0.022010 -0.114539 -0.102902
4.12804 7.49274 10.36457 0.147002 0.022419 0.042251
9.27763 8.85555 10.48114 -0.066304 0.063186 0.137855
8.81104 10.11229 9.30896 -0.047519 0.023009 0.000150
9.65136 10.59171 10.80248 -0.048074 -0.151245 0.014136
3.21115 10.75101 11.01617 0.120586 0.067200 0.085732
3.74734 12.37671 11.58407 -0.054134 -0.047161 0.042435
4.08113 11.85764 9.90990 -0.046177 0.012350 0.076058
5.56081 8.87395 9.79144 -0.066548 -0.157751 -0.040225
7.67444 10.06141 11.08993 0.156260 -0.056181 0.023310
5.26516 10.99588 11.42108 -0.033965 0.084113 0.087219
-----------------------------------------------------------------------------------
total drift: 0.024072 -0.014303 -0.014160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4293005095 eV
energy without entropy= -116.4409369816 energy(sigma->0) = -116.43317933
d Force = 0.7883715E-02[ 0.462E-02, 0.112E-01] d Energy = 0.7841075E-02 0.426E-04
d Force = 0.7737477E+01[ 0.775E+01, 0.773E+01] d Ewald = 0.7737499E+01-0.222E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007841 1 .order -0.007884 -0.011152 -0.004616
(g-gl).g = 0.310E-01 g.g = 0.310E-01 gl.gl = 0.404E-01
g(Force) = 0.310E-01 g(Stress)= 0.000E+00 ortho = 0.227E-03
gamma = 0.76721
trial = 0.35752
opt step = 0.62864 (harmonic = 0.60998) maximal distance =0.01416391
next E = -116.431032 (d E = -0.00957)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3217492E-03 (-0.8912941E-01)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4724735 magnetization 0.0000002
free energy = -0.116429618510E+03 energy without entropy= -0.116441260611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1272267E-02 (-0.1860843E-02)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4721420 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
1.0184
free energy = -0.116430890777E+03 energy without entropy= -0.116442533721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8821966E-04 (-0.5074329E-04)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4721929 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
1.0025 2.2473
free energy = -0.116430802557E+03 energy without entropy= -0.116442445100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6948050E-04 (-0.3921951E-04)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4720025 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4091
2.2753 0.9761 0.9761
free energy = -0.116430872038E+03 energy without entropy= -0.116442515319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4540827E-05 (-0.8137907E-05)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4720025 magnetization -0.0000001
free energy = -0.116430876579E+03 energy without entropy= -0.116442520194E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7665 2 -58.4852 3 -58.9200 4 -59.5421 5 -59.5576
6 -59.5184 7 -42.0358 8 -42.1229 9 -42.1540 10 -41.7848
11 -41.7962 12 -41.7997 13 -41.7860 14 -41.8589 15 -41.7584
16 -41.7425 17 -41.8051 18 -41.7947 19 -80.2965 20 -80.2987
21 -80.2180
E-fermi : -6.0378 XC(G=0): -0.2647 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4707 1.00000
2 -24.8176 1.00000
3 -24.7287 1.00000
4 -18.8501 1.00000
5 -17.0318 1.00000
6 -16.6485 1.00000
7 -16.4198 1.00000
8 -14.2587 1.00000
9 -12.9070 1.00000
10 -11.7568 1.00000
11 -11.5901 1.00000
12 -11.4837 1.00000
13 -10.8685 1.00000
14 -10.7886 1.00000
15 -10.6650 1.00000
16 -10.4709 1.00000
17 -10.3277 1.00000
18 -10.2588 1.00000
19 -9.7219 1.00000
20 -8.3535 1.00000
21 -7.7177 1.00000
22 -7.5004 1.00000
23 -6.9443 1.00000
24 -6.8933 1.00000
25 -6.7962 1.00000
26 -6.6609 1.00005
27 -6.2062 0.99995
28 -1.7385 -0.00000
29 -0.5040 0.00000
30 -0.2018 0.00000
31 -0.1288 0.00000
32 0.0447 0.00000
33 0.0708 0.00000
34 0.1106 0.00000
35 0.2457 0.00000
36 0.2779 0.00000
37 0.2858 0.00000
38 0.3287 0.00000
39 0.4416 0.00000
40 0.4551 0.00000
41 0.4602 0.00000
42 0.4710 0.00000
43 0.4890 0.00000
44 0.5125 0.00000
45 0.5399 0.00000
46 0.5841 0.00000
47 0.6424 0.00000
48 0.6537 0.00000
49 0.6922 0.00000
50 0.7145 0.00000
51 0.7247 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 -25.4707 1.00000
2 -24.8176 1.00000
3 -24.7287 1.00000
4 -18.8501 1.00000
5 -17.0318 1.00000
6 -16.6485 1.00000
7 -16.4198 1.00000
8 -14.2587 1.00000
9 -12.9070 1.00000
10 -11.7568 1.00000
11 -11.5901 1.00000
12 -11.4837 1.00000
13 -10.8685 1.00000
14 -10.7886 1.00000
15 -10.6650 1.00000
16 -10.4709 1.00000
17 -10.3277 1.00000
18 -10.2588 1.00000
19 -9.7219 1.00000
20 -8.3535 1.00000
21 -7.7177 1.00000
22 -7.5004 1.00000
23 -6.9443 1.00000
24 -6.8933 1.00000
25 -6.7962 1.00000
26 -6.6609 1.00005
27 -6.2062 0.99995
28 -1.7385 -0.00000
29 -0.5040 0.00000
30 -0.2018 0.00000
31 -0.1288 0.00000
32 0.0447 0.00000
33 0.0708 0.00000
34 0.1106 0.00000
35 0.2457 0.00000
36 0.2779 0.00000
37 0.2858 0.00000
38 0.3287 0.00000
39 0.4416 0.00000
40 0.4551 0.00000
41 0.4602 0.00000
42 0.4710 0.00000
43 0.4890 0.00000
44 0.5125 0.00000
45 0.5399 0.00000
46 0.5841 0.00000
47 0.6424 0.00000
48 0.6537 0.00000
49 0.6922 0.00000
50 0.7145 0.00000
51 0.7247 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
19.641 27.411 -0.006 0.008 0.000 -0.011 0.015 0.001
27.411 38.258 -0.008 0.011 0.001 -0.016 0.021 0.001
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.000
0.008 0.011 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.001 -0.000 0.001 4.357 -0.000 0.001 8.128
-0.011 -0.016 8.125 0.003 -0.000 15.168 0.006 -0.001
0.015 0.021 0.003 8.127 0.001 0.006 15.171 0.003
0.001 0.001 -0.000 0.001 8.128 -0.001 0.003 15.173
pseudopotential strength for first ion, spin component: 2
19.641 27.411 -0.006 0.008 0.000 -0.011 0.015 0.001
27.411 38.258 -0.008 0.011 0.001 -0.016 0.021 0.001
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.000
0.008 0.011 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.001 -0.000 0.001 4.357 -0.000 0.001 8.128
-0.011 -0.016 8.125 0.003 -0.000 15.168 0.006 -0.001
0.015 0.021 0.003 8.127 0.001 0.006 15.171 0.003
0.001 0.001 -0.000 0.001 8.128 -0.001 0.003 15.173
total augmentation occupancy for first ion, spin component: 1
11.716 -6.049 -0.723 1.062 -0.163 0.310 -0.453 0.072
-6.049 3.315 0.539 -0.798 0.111 -0.213 0.311 -0.047
-0.723 0.539 5.328 0.503 0.067 -1.666 -0.264 -0.019
1.062 -0.798 0.503 5.244 0.246 -0.263 -1.635 -0.119
-0.163 0.111 0.067 0.246 5.775 -0.020 -0.119 -1.872
0.310 -0.213 -1.666 -0.263 -0.020 0.546 0.117 0.005
-0.453 0.311 -0.264 -1.635 -0.119 0.117 0.531 0.050
0.072 -0.047 -0.019 -0.119 -1.872 0.005 0.050 0.635
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 1248.42032 2174.32664 1263.59758 51.62829 -268.14421 -239.15509
Hartree 1807.07048 2782.48071 2014.14566 19.74942 -224.17643 -203.54833
E(xc) -215.69192 -215.52876 -215.54130 0.25734 -0.09267 0.03633
Local -3614.07084 -5529.73611 -3847.65244 -69.43965 491.35102 441.58324
n-local -87.19032 -93.30763 -94.95952 -1.23162 -2.01081 -2.03715
augment 13.53622 15.49053 15.33253 0.29654 0.46300 0.48001
Kinetic 843.83438 862.06878 861.51652 -1.54591 2.41771 2.70081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1475365 -3.2616994 -2.6168222 -0.2855872 -0.1923910 0.0598297
in kB -0.4202426 -0.4354851 -0.3493844 -0.0381301 -0.0256870 0.0079882
external PRESSURE = -0.4017040 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.171E+02 -.200E+02 0.446E+02 0.168E+02 0.216E+02 -.469E+02 0.292E+00 -.145E+01 0.246E+01 0.301E-03 -.778E-02 -.648E-02
0.138E+02 -.110E+02 0.155E+03 -.143E+02 0.863E+01 -.153E+03 0.703E+00 0.282E+01 -.181E+01 0.497E-03 -.655E-02 -.930E-02
-.700E+02 -.195E+03 0.726E+02 0.700E+02 0.196E+03 -.729E+02 -.299E+00 -.694E+00 -.949E-02 0.678E-02 0.792E-02 -.838E-02
0.966E+02 0.207E+03 -.831E+02 -.989E+02 -.212E+03 0.873E+02 0.228E+01 0.454E+01 -.422E+01 0.239E-02 -.660E-02 -.573E-02
-.236E+03 0.420E+02 0.383E+02 0.242E+03 -.427E+02 -.412E+02 -.592E+01 0.824E+00 0.297E+01 0.883E-02 -.551E-02 -.171E-02
0.221E+03 -.111E+03 -.116E+02 -.227E+03 0.113E+03 0.988E+01 0.571E+01 -.251E+01 0.168E+01 0.513E-04 -.642E-03 0.647E-02
0.194E+02 0.106E+02 0.840E+02 -.213E+02 -.124E+02 -.893E+02 0.179E+01 0.176E+01 0.509E+01 0.735E-03 -.803E-03 -.950E-03
-.128E+02 -.581E+02 0.567E+02 0.133E+02 0.616E+02 -.611E+02 -.461E+00 -.347E+01 0.447E+01 0.107E-02 0.448E-03 -.343E-03
-.318E+02 -.584E+02 -.384E+02 0.337E+02 0.605E+02 0.436E+02 -.183E+01 -.201E+01 -.511E+01 0.155E-02 0.117E-02 -.694E-03
-.299E+02 0.783E+02 -.190E+02 0.336E+02 -.823E+02 0.198E+02 -.376E+01 0.405E+01 -.845E+00 0.713E-03 -.199E-02 -.498E-03
0.315E+02 0.146E+02 -.731E+02 -.326E+02 -.123E+02 0.779E+02 0.109E+01 -.240E+01 -.488E+01 -.109E-03 -.114E-02 0.878E-03
0.684E+02 0.537E+02 0.153E+02 -.729E+02 -.559E+02 -.172E+02 0.471E+01 0.224E+01 0.195E+01 -.217E-03 -.178E-02 -.726E-03
-.554E+02 0.668E+02 -.294E+01 0.572E+02 -.720E+02 0.354E+01 -.189E+01 0.522E+01 -.473E+00 0.842E-03 -.923E-03 -.424E-03
-.404E+02 -.240E+01 0.692E+02 0.400E+02 0.355E+01 -.746E+02 0.383E+00 -.114E+01 0.546E+01 0.742E-03 -.585E-03 -.170E-02
-.768E+02 -.358E+02 -.235E+02 0.805E+02 0.392E+02 0.257E+02 -.373E+01 -.354E+01 -.212E+01 0.149E-02 -.280E-03 -.262E-03
0.819E+02 0.262E+02 -.864E+01 -.857E+02 -.299E+02 0.899E+01 0.398E+01 0.375E+01 -.270E+00 -.653E-03 -.828E-03 0.582E-03
0.438E+02 -.657E+02 -.419E+02 -.452E+02 0.701E+02 0.451E+02 0.136E+01 -.446E+01 -.322E+01 -.276E-04 0.178E-04 0.494E-03
0.395E+02 -.416E+02 0.573E+02 -.393E+02 0.433E+02 -.624E+02 -.265E+00 -.178E+01 0.521E+01 0.352E-03 0.346E-03 -.133E-02
0.631E+02 0.168E+03 0.221E+03 -.642E+02 -.171E+03 -.256E+03 0.982E+00 0.281E+01 0.354E+02 0.366E-02 0.860E-02 -.204E-01
-.146E+03 0.249E+02 -.222E+03 0.142E+03 -.242E+02 0.257E+03 0.386E+01 -.744E+00 -.352E+02 0.658E-02 -.117E-01 0.154E-02
0.424E+02 -.956E+02 -.262E+03 -.284E+02 0.973E+02 0.296E+03 -.140E+02 -.160E+01 -.343E+02 -.509E-03 0.973E-02 0.134E-01
-----------------------------------------------------------------------------------------------
0.498E+01 -.221E+01 0.278E+02 -.711E-13 -.426E-13 -.171E-12 -.500E+01 0.222E+01 -.278E+02 0.351E-01 -.189E-01 -.355E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24870 10.28262 10.30402 -0.016497 0.137768 0.114673
6.45494 11.36903 8.82038 0.180279 0.418453 0.004811
6.98023 12.60583 8.94010 -0.245854 -0.446031 -0.305494
5.06434 7.93355 10.75160 -0.060142 0.020233 -0.008077
8.90922 9.88753 10.38637 0.106316 0.072901 0.051472
4.01094 11.51352 10.96292 -0.107541 -0.008840 -0.076562
6.11250 11.03547 7.84009 -0.017810 -0.018382 -0.180348
7.07249 13.27890 8.08219 0.038654 0.033669 0.028122
7.32537 12.98531 9.90108 0.065249 0.101032 0.125974
5.80785 7.13543 10.91584 -0.057847 0.017116 -0.032072
4.85089 8.42223 11.72263 -0.007070 -0.103314 -0.126971
4.13006 7.49038 10.36209 0.161061 0.044085 0.034427
9.27920 8.85241 10.48548 -0.068067 0.068413 0.128665
8.81467 10.10956 9.30962 -0.041409 0.018985 0.026844
9.65149 10.58910 10.80859 -0.047174 -0.160051 -0.008811
3.21034 10.74875 11.02159 0.152498 0.098108 0.083929
3.74419 12.37629 11.58907 -0.062167 -0.028956 0.055456
4.07491 11.86006 9.91262 -0.038928 -0.007578 0.128187
5.55927 8.87945 9.78875 -0.106322 -0.246625 0.003224
7.67447 10.05922 11.09143 0.158323 -0.052954 -0.043453
5.26573 11.00073 11.42455 0.014445 0.041969 -0.003997
-----------------------------------------------------------------------------------
total drift: 0.013332 -0.009360 -0.022065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4308765788 eV
energy without entropy= -116.4425201944 energy(sigma->0) = -116.43475778
d Force = 0.1601476E-02[-0.297E-03, 0.350E-02] d Energy = 0.1576069E-02 0.254E-04
d Force = 0.5878330E+01[ 0.588E+01, 0.587E+01] d Ewald = 0.5878340E+01-0.979E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4965719E-02 (-0.6935331E-01)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4712182 magnetization -0.0000001
free energy = -0.116435837757E+03 energy without entropy= -0.116447488916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9638187E-03 (-0.1357148E-02)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4707672 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
1.0560
free energy = -0.116436801576E+03 energy without entropy= -0.116448451398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4806025E-04 (-0.4316083E-04)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4709132 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6033
0.9850 2.2216
free energy = -0.116436753515E+03 energy without entropy= -0.116448402877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5872775E-04 (-0.2729764E-04)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4707638 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
2.3150 0.9450 0.9450
free energy = -0.116436812243E+03 energy without entropy= -0.116448462232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6691492E-05 (-0.5365060E-05)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4707638 magnetization 0.0000001
free energy = -0.116436818935E+03 energy without entropy= -0.116448468790E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4896 3 -58.9199 4 -59.5362 5 -59.5569
6 -59.5147 7 -42.0244 8 -42.1368 9 -42.1329 10 -41.7789
11 -41.8004 12 -41.8038 13 -41.7908 14 -41.8596 15 -41.7751
16 -41.7449 17 -41.8057 18 -41.7926 19 -80.2964 20 -80.2909
21 -80.2099
E-fermi : -6.0348 XC(G=0): -0.2655 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4512 1.00000
2 -24.7997 1.00000
3 -24.7140 1.00000
4 -18.8629 1.00000
5 -17.0274 1.00000
6 -16.6488 1.00000
7 -16.4181 1.00000
8 -14.2575 1.00000
9 -12.8981 1.00000
10 -11.7528 1.00000
11 -11.5793 1.00000
12 -11.4758 1.00000
13 -10.8650 1.00000
14 -10.7874 1.00000
15 -10.6634 1.00000
16 -10.4655 1.00000
17 -10.3237 1.00000
18 -10.2499 1.00000
19 -9.7258 1.00000
20 -8.3533 1.00000
21 -7.7150 1.00000
22 -7.5007 1.00000
23 -6.9562 1.00000
24 -6.8926 1.00000
25 -6.7930 1.00000
26 -6.6533 1.00006
27 -6.2032 0.99994
28 -1.7314 -0.00000
29 -0.5048 0.00000
30 -0.2038 0.00000
31 -0.1297 0.00000
32 0.0430 0.00000
33 0.0709 0.00000
34 0.1085 0.00000
35 0.2392 0.00000
36 0.2799 0.00000
37 0.2859 0.00000
38 0.3266 0.00000
39 0.4424 0.00000
40 0.4553 0.00000
41 0.4582 0.00000
42 0.4707 0.00000
43 0.4890 0.00000
44 0.5133 0.00000
45 0.5396 0.00000
46 0.5854 0.00000
47 0.6399 0.00000
48 0.6520 0.00000
49 0.6923 0.00000
50 0.7128 0.00000
51 0.7253 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 -25.4512 1.00000
2 -24.7997 1.00000
3 -24.7140 1.00000
4 -18.8629 1.00000
5 -17.0274 1.00000
6 -16.6488 1.00000
7 -16.4181 1.00000
8 -14.2575 1.00000
9 -12.8981 1.00000
10 -11.7528 1.00000
11 -11.5793 1.00000
12 -11.4758 1.00000
13 -10.8650 1.00000
14 -10.7874 1.00000
15 -10.6634 1.00000
16 -10.4655 1.00000
17 -10.3237 1.00000
18 -10.2499 1.00000
19 -9.7258 1.00000
20 -8.3533 1.00000
21 -7.7150 1.00000
22 -7.5007 1.00000
23 -6.9562 1.00000
24 -6.8926 1.00000
25 -6.7930 1.00000
26 -6.6533 1.00006
27 -6.2032 0.99994
28 -1.7314 -0.00000
29 -0.5048 0.00000
30 -0.2038 0.00000
31 -0.1297 0.00000
32 0.0430 0.00000
33 0.0709 0.00000
34 0.1085 0.00000
35 0.2392 0.00000
36 0.2799 0.00000
37 0.2859 0.00000
38 0.3266 0.00000
39 0.4424 0.00000
40 0.4553 0.00000
41 0.4582 0.00000
42 0.4707 0.00000
43 0.4890 0.00000
44 0.5133 0.00000
45 0.5396 0.00000
46 0.5854 0.00000
47 0.6399 0.00000
48 0.6520 0.00000
49 0.6923 0.00000
50 0.7128 0.00000
51 0.7253 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
19.642 27.411 -0.006 0.008 0.000 -0.011 0.015 0.001
27.411 38.259 -0.008 0.011 0.001 -0.016 0.021 0.001
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.000
0.008 0.011 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.001 -0.000 0.001 4.356 -0.000 0.001 8.127
-0.011 -0.016 8.125 0.003 -0.000 15.168 0.006 -0.001
0.015 0.021 0.003 8.127 0.001 0.006 15.171 0.003
0.001 0.001 -0.000 0.001 8.127 -0.001 0.003 15.172
pseudopotential strength for first ion, spin component: 2
19.642 27.411 -0.006 0.008 0.000 -0.011 0.015 0.001
27.411 38.259 -0.008 0.011 0.001 -0.016 0.021 0.001
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.000
0.008 0.011 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.001 -0.000 0.001 4.356 -0.000 0.001 8.127
-0.011 -0.016 8.125 0.003 -0.000 15.168 0.006 -0.001
0.015 0.021 0.003 8.127 0.001 0.006 15.171 0.003
0.001 0.001 -0.000 0.001 8.127 -0.001 0.003 15.172
total augmentation occupancy for first ion, spin component: 1
11.631 -5.998 -0.727 1.035 -0.162 0.311 -0.442 0.072
-5.998 3.285 0.541 -0.782 0.110 -0.214 0.305 -0.047
-0.727 0.541 5.297 0.490 0.066 -1.654 -0.259 -0.019
1.035 -0.782 0.490 5.220 0.249 -0.258 -1.626 -0.120
-0.162 0.110 0.066 0.249 5.727 -0.019 -0.120 -1.854
0.311 -0.214 -1.654 -0.258 -0.019 0.541 0.115 0.005
-0.442 0.305 -0.259 -1.626 -0.120 0.115 0.528 0.050
0.072 -0.047 -0.019 -0.120 -1.854 0.005 0.050 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 1245.28752 2171.84258 1264.15039 51.42782 -267.76517 -238.51385
Hartree 1804.82182 2779.58982 2014.37595 19.03484 -223.54593 -203.03945
E(xc) -215.66756 -215.50044 -215.51303 0.25999 -0.09148 0.03682
Local -3608.81370 -5524.13884 -3848.49191 -68.35024 490.28728 440.44246
n-local -87.23686 -93.32886 -94.94107 -1.24526 -2.03575 -2.02709
augment 13.53197 15.48239 15.32144 0.29613 0.46443 0.47636
Kinetic 843.84579 861.89783 861.30476 -1.58418 2.48643 2.65163
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2868816 -3.2113670 -2.8493202 -0.1609016 -0.2001918 0.0268833
in kB -0.4388473 -0.4287649 -0.3804263 -0.0214827 -0.0267286 0.0035893
external PRESSURE = -0.4160129 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.171E+02 -.205E+02 0.442E+02 0.168E+02 0.221E+02 -.466E+02 0.282E+00 -.146E+01 0.255E+01 -.128E-02 -.311E-02 -.523E-02
0.143E+02 -.107E+02 0.155E+03 -.149E+02 0.827E+01 -.153E+03 0.723E+00 0.274E+01 -.184E+01 0.260E-02 0.408E-02 -.921E-02
-.703E+02 -.195E+03 0.728E+02 0.704E+02 0.195E+03 -.730E+02 -.288E+00 -.631E+00 0.607E-01 0.731E-03 -.108E-02 -.123E-01
0.961E+02 0.207E+03 -.828E+02 -.984E+02 -.211E+03 0.870E+02 0.227E+01 0.452E+01 -.421E+01 0.185E-03 -.353E-02 -.501E-02
-.236E+03 0.419E+02 0.384E+02 0.242E+03 -.427E+02 -.413E+02 -.595E+01 0.805E+00 0.296E+01 0.996E-02 -.338E-02 -.116E-04
0.220E+03 -.110E+03 -.117E+02 -.226E+03 0.112E+03 0.998E+01 0.572E+01 -.248E+01 0.166E+01 -.230E-02 0.198E-03 0.518E-02
0.193E+02 0.109E+02 0.839E+02 -.211E+02 -.126E+02 -.891E+02 0.177E+01 0.178E+01 0.506E+01 0.108E-02 0.852E-03 -.155E-03
-.128E+02 -.581E+02 0.568E+02 0.133E+02 0.616E+02 -.613E+02 -.468E+00 -.349E+01 0.448E+01 0.336E-03 -.750E-03 -.275E-03
-.317E+02 -.584E+02 -.382E+02 0.336E+02 0.605E+02 0.433E+02 -.181E+01 -.203E+01 -.507E+01 0.809E-03 0.460E-03 -.906E-03
-.299E+02 0.782E+02 -.189E+02 0.336E+02 -.823E+02 0.197E+02 -.375E+01 0.405E+01 -.843E+00 -.325E-03 -.597E-03 -.591E-03
0.315E+02 0.147E+02 -.731E+02 -.326E+02 -.124E+02 0.779E+02 0.110E+01 -.238E+01 -.490E+01 -.229E-03 -.932E-03 -.273E-03
0.683E+02 0.539E+02 0.153E+02 -.729E+02 -.561E+02 -.172E+02 0.471E+01 0.226E+01 0.195E+01 0.642E-03 -.511E-03 -.157E-03
-.553E+02 0.668E+02 -.312E+01 0.571E+02 -.720E+02 0.373E+01 -.188E+01 0.523E+01 -.494E+00 0.762E-03 0.314E-03 -.152E-03
-.403E+02 -.238E+01 0.691E+02 0.399E+02 0.352E+01 -.745E+02 0.386E+00 -.113E+01 0.545E+01 0.881E-03 -.201E-03 -.799E-03
-.767E+02 -.359E+02 -.238E+02 0.805E+02 0.393E+02 0.260E+02 -.373E+01 -.356E+01 -.216E+01 0.747E-03 -.788E-03 -.395E-03
0.817E+02 0.264E+02 -.880E+01 -.856E+02 -.301E+02 0.917E+01 0.397E+01 0.377E+01 -.282E+00 -.203E-03 0.278E-03 0.460E-03
0.439E+02 -.656E+02 -.420E+02 -.453E+02 0.700E+02 0.452E+02 0.137E+01 -.446E+01 -.323E+01 -.196E-03 -.516E-03 -.798E-04
0.396E+02 -.415E+02 0.572E+02 -.394E+02 0.433E+02 -.622E+02 -.248E+00 -.178E+01 0.521E+01 -.394E-04 0.371E-03 -.461E-03
0.636E+02 0.167E+03 0.221E+03 -.647E+02 -.170E+03 -.256E+03 0.107E+01 0.270E+01 0.354E+02 -.541E-02 -.406E-02 -.122E-01
-.145E+03 0.253E+02 -.221E+03 0.141E+03 -.247E+02 0.256E+03 0.387E+01 -.597E+00 -.352E+02 0.141E-01 -.993E-02 0.190E-02
0.415E+02 -.960E+02 -.262E+03 -.274E+02 0.977E+02 0.296E+03 -.140E+02 -.171E+01 -.343E+02 -.449E-02 0.131E-01 0.125E-01
-----------------------------------------------------------------------------------------------
0.493E+01 -.215E+01 0.277E+02 -.284E-13 -.853E-13 0.000E+00 -.493E+01 0.215E+01 -.277E+02 0.184E-01 -.973E-02 -.282E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24897 10.28584 10.30357 -0.024754 0.117640 0.180408
6.45408 11.37195 8.81897 0.133005 0.268674 -0.055391
6.98031 12.60598 8.93370 -0.179562 -0.306940 -0.172542
5.06516 7.93438 10.74884 -0.040639 -0.005962 -0.013625
8.91233 9.88545 10.38794 0.024653 0.051730 0.049903
4.00828 11.51454 10.96636 -0.065105 -0.015186 -0.069301
6.11384 11.03259 7.83787 -0.008114 0.001225 -0.127529
7.07335 13.27830 8.07721 0.041184 0.051870 -0.024270
7.32545 12.99120 9.89501 0.040803 0.065379 0.068369
5.80818 7.13527 10.91260 -0.045015 0.034394 -0.040218
4.84990 8.41814 11.72108 -0.003127 -0.074533 -0.113363
4.13302 7.48862 10.36016 0.127249 0.041077 0.013709
9.28008 8.85015 10.49023 -0.058885 0.063064 0.113971
8.81756 10.10730 9.31039 -0.027224 0.014502 0.052757
9.65127 10.58563 10.81388 -0.006914 -0.126549 -0.008397
3.21074 10.74748 11.02696 0.142508 0.089187 0.080242
3.74098 12.37571 11.59386 -0.067756 -0.019247 0.057939
4.06917 11.86212 9.91594 -0.032898 -0.014066 0.135604
5.55715 8.88248 9.78641 -0.091622 -0.213635 0.038416
7.67565 10.05691 11.09243 0.109075 -0.036892 -0.090472
5.26633 11.00529 11.42757 0.033140 0.014268 -0.076209
-----------------------------------------------------------------------------------
total drift: 0.018898 -0.013676 -0.022996
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4368189347 eV
energy without entropy= -116.4484687904 energy(sigma->0) = -116.44070222
d Force = 0.5926619E-02[ 0.489E-02, 0.696E-02] d Energy = 0.5942356E-02-0.157E-04
d Force = 0.5064098E+01[ 0.507E+01, 0.506E+01] d Ewald = 0.5064105E+01-0.636E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005942 1 .order -0.005927 -0.006964 -0.004890
(g-gl).g = 0.486E-01 g.g = 0.476E-01 gl.gl = 0.310E-01
g(Force) = 0.476E-01 g(Stress)= 0.000E+00 ortho =-0.110E-02
gamma = 1.56782
trial = 0.15167
opt step = 0.50928 (harmonic = 0.50928) maximal distance =0.01978226
next E = -116.442568 (d E = -0.01169)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4415564E-03 (-0.3853037E+00)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4683559 magnetization 0.0000001
free energy = -0.116437253800E+03 energy without entropy= -0.116448925243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5412798E-02 (-0.7580451E-02)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4677517 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
1.0561
free energy = -0.116442666598E+03 energy without entropy= -0.116454333438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3159837E-03 (-0.2438784E-03)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4679513 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
0.9901 2.2104
free energy = -0.116442350614E+03 energy without entropy= -0.116454015748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2491754E-03 (-0.1531552E-03)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4674584 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
2.3270 0.9325 0.9325
free energy = -0.116442599789E+03 energy without entropy= -0.116454266748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1695711E-04 (-0.2910058E-04)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4675864 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
2.4740 0.8162 1.1829 1.1829
free energy = -0.116442616747E+03 energy without entropy= -0.116454283050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9367834E-05 (-0.1034900E-04)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4676751 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
2.4148 1.0864 1.0864 0.9540 0.9540
free energy = -0.116442626114E+03 energy without entropy= -0.116454291467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3832298E-05 (-0.1234876E-05)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4676751 magnetization -0.0000001
free energy = -0.116442629947E+03 energy without entropy= -0.116454295891E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8059 2 -58.5047 3 -58.9229 4 -59.5256 5 -59.5582
6 -59.5112 7 -41.9971 8 -42.1715 9 -42.0813 10 -41.7628
11 -41.8084 12 -41.8120 13 -41.8013 14 -41.8603 15 -41.8145
16 -41.7547 17 -41.8118 18 -41.7921 19 -80.2972 20 -80.2697
21 -80.1937
E-fermi : -6.0284 XC(G=0): -0.2685 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4064 1.00000
2 -24.7591 1.00000
3 -24.6789 1.00000
4 -18.8958 1.00000
5 -17.0185 1.00000
6 -16.6495 1.00000
7 -16.4165 1.00000
8 -14.2551 1.00000
9 -12.8784 1.00000
10 -11.7446 1.00000
11 -11.5555 1.00000
12 -11.4583 1.00000
13 -10.8620 1.00000
14 -10.7819 1.00000
15 -10.6614 1.00000
16 -10.4523 1.00000
17 -10.3160 1.00000
18 -10.2298 1.00000
19 -9.7356 1.00000
20 -8.3532 1.00000
21 -7.7086 1.00000
22 -7.5026 1.00000
23 -6.9863 1.00000
24 -6.8916 1.00000
25 -6.7854 1.00000
26 -6.6370 1.00007
27 -6.1967 0.99993
28 -1.7165 -0.00000
29 -0.5062 0.00000
30 -0.2065 0.00000
31 -0.1322 0.00000
32 0.0357 0.00000
33 0.0704 0.00000
34 0.1043 0.00000
35 0.2283 0.00000
36 0.2775 0.00000
37 0.2827 0.00000
38 0.3213 0.00000
39 0.4432 0.00000
40 0.4505 0.00000
41 0.4564 0.00000
42 0.4718 0.00000
43 0.4869 0.00000
44 0.5132 0.00000
45 0.5363 0.00000
46 0.5830 0.00000
47 0.6344 0.00000
48 0.6469 0.00000
49 0.6857 0.00000
50 0.7094 0.00000
51 0.7244 0.00000
52 0.7815 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4064 1.00000
2 -24.7591 1.00000
3 -24.6789 1.00000
4 -18.8958 1.00000
5 -17.0185 1.00000
6 -16.6495 1.00000
7 -16.4165 1.00000
8 -14.2551 1.00000
9 -12.8784 1.00000
10 -11.7446 1.00000
11 -11.5555 1.00000
12 -11.4583 1.00000
13 -10.8620 1.00000
14 -10.7819 1.00000
15 -10.6614 1.00000
16 -10.4523 1.00000
17 -10.3160 1.00000
18 -10.2298 1.00000
19 -9.7356 1.00000
20 -8.3532 1.00000
21 -7.7086 1.00000
22 -7.5026 1.00000
23 -6.9863 1.00000
24 -6.8916 1.00000
25 -6.7854 1.00000
26 -6.6370 1.00007
27 -6.1967 0.99993
28 -1.7165 -0.00000
29 -0.5062 0.00000
30 -0.2065 0.00000
31 -0.1322 0.00000
32 0.0357 0.00000
33 0.0704 0.00000
34 0.1043 0.00000
35 0.2283 0.00000
36 0.2775 0.00000
37 0.2828 0.00000
38 0.3213 0.00000
39 0.4432 0.00000
40 0.4505 0.00000
41 0.4564 0.00000
42 0.4718 0.00000
43 0.4869 0.00000
44 0.5132 0.00000
45 0.5363 0.00000
46 0.5830 0.00000
47 0.6344 0.00000
48 0.6469 0.00000
49 0.6857 0.00000
50 0.7094 0.00000
51 0.7244 0.00000
52 0.7815 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.006 0.008 0.000 -0.011 0.014 0.001
27.412 38.261 -0.008 0.011 0.001 -0.015 0.020 0.001
-0.006 -0.008 4.355 0.002 -0.000 8.124 0.003 -0.000
0.008 0.011 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.001 -0.000 0.001 4.356 -0.000 0.001 8.126
-0.011 -0.015 8.124 0.003 -0.000 15.166 0.005 -0.001
0.014 0.020 0.003 8.126 0.001 0.005 15.169 0.003
0.001 0.001 -0.000 0.001 8.126 -0.001 0.003 15.170
pseudopotential strength for first ion, spin component: 2
19.643 27.412 -0.006 0.008 0.000 -0.011 0.014 0.001
27.412 38.261 -0.008 0.011 0.001 -0.015 0.020 0.001
-0.006 -0.008 4.355 0.002 -0.000 8.124 0.003 -0.000
0.008 0.011 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.001 -0.000 0.001 4.356 -0.000 0.001 8.126
-0.011 -0.015 8.124 0.003 -0.000 15.166 0.005 -0.001
0.014 0.020 0.003 8.126 0.001 0.005 15.169 0.003
0.001 0.001 -0.000 0.001 8.126 -0.001 0.003 15.170
total augmentation occupancy for first ion, spin component: 1
11.419 -5.870 -0.729 0.975 -0.163 0.313 -0.418 0.072
-5.870 3.211 0.543 -0.745 0.112 -0.215 0.290 -0.047
-0.729 0.543 5.221 0.461 0.063 -1.625 -0.247 -0.018
0.975 -0.745 0.461 5.157 0.252 -0.247 -1.602 -0.122
-0.163 0.112 0.063 0.252 5.613 -0.018 -0.122 -1.810
0.313 -0.215 -1.625 -0.247 -0.018 0.531 0.110 0.005
-0.418 0.290 -0.247 -1.602 -0.122 0.110 0.519 0.051
0.072 -0.047 -0.018 -0.122 -1.810 0.005 0.051 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 1237.85457 2166.00596 1265.42648 50.96061 -266.93016 -237.03623
Hartree 1799.50000 2772.79647 2014.90908 17.36218 -222.08234 -201.85252
E(xc) -215.60722 -215.43052 -215.44288 0.26606 -0.08896 0.03796
Local -3596.34728 -5510.99877 -3850.43172 -65.80826 487.85019 437.79367
n-local -87.34730 -93.40196 -94.89956 -1.27869 -2.11100 -1.99701
augment 13.51934 15.46174 15.29422 0.29518 0.46838 0.46777
Kinetic 843.88774 861.50104 860.82060 -1.67465 2.65765 2.54258
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5960073 -3.1218819 -3.3796239 0.1224323 -0.2362404 -0.0437785
in kB -0.4801201 -0.4168174 -0.4512297 0.0163465 -0.0315416 -0.0058451
external PRESSURE = -0.4493891 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.173E+02 -.216E+02 0.433E+02 0.170E+02 0.231E+02 -.457E+02 0.248E+00 -.148E+01 0.275E+01 0.447E-02 -.117E-02 -.180E-02
0.156E+02 -.101E+02 0.153E+03 -.163E+02 0.743E+01 -.151E+03 0.766E+00 0.255E+01 -.190E+01 0.317E-02 0.373E-02 -.642E-02
-.709E+02 -.195E+03 0.732E+02 0.712E+02 0.195E+03 -.733E+02 -.269E+00 -.484E+00 0.229E+00 0.214E-02 0.160E-02 -.943E-02
0.948E+02 0.206E+03 -.820E+02 -.971E+02 -.211E+03 0.862E+02 0.224E+01 0.447E+01 -.419E+01 -.116E-02 -.574E-02 -.945E-04
-.235E+03 0.417E+02 0.387E+02 0.241E+03 -.425E+02 -.416E+02 -.602E+01 0.764E+00 0.294E+01 0.215E-02 -.142E-02 0.329E-02
0.219E+03 -.109E+03 -.119E+02 -.225E+03 0.111E+03 0.102E+02 0.574E+01 -.241E+01 0.164E+01 -.473E-02 0.124E-02 0.249E-02
0.189E+02 0.114E+02 0.836E+02 -.206E+02 -.132E+02 -.885E+02 0.171E+01 0.182E+01 0.499E+01 0.865E-03 0.559E-03 -.866E-03
-.129E+02 -.581E+02 0.569E+02 0.135E+02 0.617E+02 -.616E+02 -.486E+00 -.353E+01 0.451E+01 0.482E-03 -.320E-03 -.343E-03
-.315E+02 -.586E+02 -.377E+02 0.333E+02 0.606E+02 0.426E+02 -.178E+01 -.206E+01 -.497E+01 0.797E-03 0.550E-03 -.103E-02
-.299E+02 0.782E+02 -.186E+02 0.336E+02 -.821E+02 0.194E+02 -.372E+01 0.405E+01 -.838E+00 -.317E-03 -.518E-03 -.333E-03
0.315E+02 0.150E+02 -.731E+02 -.327E+02 -.127E+02 0.779E+02 0.113E+01 -.233E+01 -.495E+01 -.232E-03 -.927E-03 -.117E-03
0.681E+02 0.542E+02 0.153E+02 -.728E+02 -.565E+02 -.173E+02 0.473E+01 0.232E+01 0.196E+01 0.425E-03 -.637E-03 0.185E-03
-.550E+02 0.669E+02 -.355E+01 0.568E+02 -.721E+02 0.417E+01 -.185E+01 0.525E+01 -.543E+00 0.552E-03 -.142E-04 0.117E-03
-.402E+02 -.233E+01 0.689E+02 0.398E+02 0.345E+01 -.742E+02 0.394E+00 -.112E+01 0.542E+01 0.430E-03 0.863E-04 -.101E-02
-.766E+02 -.359E+02 -.244E+02 0.805E+02 0.394E+02 0.267E+02 -.374E+01 -.359E+01 -.224E+01 0.583E-03 -.315E-03 0.372E-04
0.814E+02 0.268E+02 -.919E+01 -.852E+02 -.306E+02 0.957E+01 0.396E+01 0.382E+01 -.309E+00 -.640E-03 0.243E-03 0.396E-03
0.439E+02 -.653E+02 -.422E+02 -.454E+02 0.698E+02 0.455E+02 0.137E+01 -.445E+01 -.326E+01 -.748E-03 -.181E-06 -.748E-04
0.398E+02 -.414E+02 0.569E+02 -.396E+02 0.432E+02 -.620E+02 -.209E+00 -.179E+01 0.520E+01 -.322E-03 0.640E-03 -.692E-03
0.646E+02 0.165E+03 0.220E+03 -.660E+02 -.167E+03 -.256E+03 0.128E+01 0.244E+01 0.354E+02 -.219E-02 -.181E-02 -.742E-02
-.144E+03 0.261E+02 -.220E+03 0.140E+03 -.259E+02 0.254E+03 0.389E+01 -.253E+00 -.351E+02 0.933E-02 -.656E-02 0.226E-02
0.394E+02 -.968E+02 -.261E+03 -.252E+02 0.987E+02 0.295E+03 -.142E+02 -.195E+01 -.343E+02 -.101E-02 0.733E-02 0.644E-02
-----------------------------------------------------------------------------------------------
0.479E+01 -.202E+01 0.275E+02 0.284E-13 0.711E-13 -.114E-12 -.479E+01 0.201E+01 -.274E+02 0.140E-01 -.344E-02 -.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24961 10.29345 10.30252 -0.047534 0.063098 0.329301
6.45206 11.37884 8.81565 0.018359 -0.083198 -0.198008
6.98051 12.60634 8.91860 -0.029889 0.017573 0.139764
5.06709 7.93634 10.74234 0.005118 -0.067716 -0.022287
8.91967 9.88055 10.39163 -0.161720 0.002931 0.040642
4.00204 11.51696 10.97447 0.035481 -0.023804 -0.049588
6.11699 11.02581 7.83264 0.015861 0.050450 -0.001343
7.07539 13.27686 8.06549 0.048375 0.093780 -0.149679
7.32563 13.00509 9.88072 -0.014929 -0.021016 -0.066005
5.80896 7.13489 10.90498 -0.015068 0.076620 -0.060383
4.84757 8.40851 11.71742 0.007478 -0.008955 -0.085349
4.14000 7.48449 10.35561 0.050902 0.034468 -0.035278
9.28216 8.84483 10.50142 -0.037561 0.053816 0.078362
8.82437 10.10198 9.31222 0.008073 0.003128 0.115169
9.65073 10.57747 10.82636 0.086841 -0.050302 -0.007908
3.21169 10.74449 11.03962 0.122806 0.069873 0.070382
3.73340 12.37435 11.60514 -0.079503 0.001653 0.062195
4.05564 11.86699 9.92377 -0.018118 -0.030608 0.155073
5.55214 8.88960 9.78091 -0.057640 -0.138659 0.123363
7.67844 10.05145 11.09478 -0.007735 0.002425 -0.194691
5.26775 11.01604 11.43470 0.070403 -0.045558 -0.243732
-----------------------------------------------------------------------------------
total drift: 0.010616 -0.012990 -0.005315
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4426299467 eV
energy without entropy= -116.4542958906 energy(sigma->0) = -116.44651859
d Force = 0.5779167E-02[ 0.297E-04, 0.115E-01] d Energy = 0.5811012E-02-0.318E-04
d Force = 0.1199334E+02[ 0.120E+02, 0.120E+02] d Ewald = 0.1199342E+02-0.831E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4304666E-02 (-0.2443825E-01)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4690291 magnetization 0.0000001
free energy = -0.116446930780E+03 energy without entropy= -0.116458594263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3411184E-03 (-0.5233783E-03)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4692205 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
1.1635
free energy = -0.116447271899E+03 energy without entropy= -0.116458930670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4107553E-04 (-0.2460426E-04)
number of electron 53.9999984 magnetization -0.0000001
augmentation part 2.4690795 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
0.9777 2.0576
free energy = -0.116447230823E+03 energy without entropy= -0.116458888785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1683805E-04 (-0.8880836E-05)
number of electron 53.9999984 magnetization -0.0000001
augmentation part 2.4691072 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
2.3968 1.0349 1.0349
free energy = -0.116447247661E+03 energy without entropy= -0.116458905499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3500579E-05 (-0.2004546E-05)
number of electron 53.9999984 magnetization -0.0000001
augmentation part 2.4691072 magnetization 0.0000001
free energy = -0.116447251162E+03 energy without entropy= -0.116458907932E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8111 2 -58.5006 3 -58.9174 4 -59.5086 5 -59.5580
6 -59.5201 7 -42.0029 8 -42.1456 9 -42.0852 10 -41.7608
11 -41.8070 12 -41.8123 13 -41.8002 14 -41.8619 15 -41.8109
16 -41.7760 17 -41.8113 18 -41.8161 19 -80.2786 20 -80.2801
21 -80.2146
E-fermi : -6.0291 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 -25.4126 1.00000
2 -24.7711 1.00000
3 -24.6871 1.00000
4 -18.8897 1.00000
5 -17.0277 1.00000
6 -16.6431 1.00000
7 -16.4314 1.00000
8 -14.2452 1.00000
9 -12.8866 1.00000
10 -11.7410 1.00000
11 -11.5672 1.00000
12 -11.4575 1.00000
13 -10.8638 1.00000
14 -10.7828 1.00000
15 -10.6650 1.00000
16 -10.4541 1.00000
17 -10.3246 1.00000
18 -10.2457 1.00000
19 -9.7372 1.00000
20 -8.3477 1.00000
21 -7.7005 1.00000
22 -7.5012 1.00000
23 -6.9838 1.00000
24 -6.8889 1.00000
25 -6.7830 1.00000
26 -6.6431 1.00006
27 -6.1974 0.99994
28 -1.7033 -0.00000
29 -0.5040 0.00000
30 -0.2017 0.00000
31 -0.1282 0.00000
32 0.0395 0.00000
33 0.0724 0.00000
34 0.1009 0.00000
35 0.2253 0.00000
36 0.2890 0.00000
37 0.2902 0.00000
38 0.3281 0.00000
39 0.4438 0.00000
40 0.4575 0.00000
41 0.4630 0.00000
42 0.4766 0.00000
43 0.4930 0.00000
44 0.5200 0.00000
45 0.5419 0.00000
46 0.5906 0.00000
47 0.6341 0.00000
48 0.6579 0.00000
49 0.6799 0.00000
50 0.7137 0.00000
51 0.7283 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 -25.4126 1.00000
2 -24.7711 1.00000
3 -24.6871 1.00000
4 -18.8897 1.00000
5 -17.0277 1.00000
6 -16.6431 1.00000
7 -16.4314 1.00000
8 -14.2452 1.00000
9 -12.8866 1.00000
10 -11.7410 1.00000
11 -11.5672 1.00000
12 -11.4575 1.00000
13 -10.8638 1.00000
14 -10.7828 1.00000
15 -10.6650 1.00000
16 -10.4541 1.00000
17 -10.3246 1.00000
18 -10.2457 1.00000
19 -9.7372 1.00000
20 -8.3477 1.00000
21 -7.7005 1.00000
22 -7.5012 1.00000
23 -6.9838 1.00000
24 -6.8889 1.00000
25 -6.7830 1.00000
26 -6.6431 1.00006
27 -6.1974 0.99994
28 -1.7033 -0.00000
29 -0.5040 0.00000
30 -0.2017 0.00000
31 -0.1282 0.00000
32 0.0395 0.00000
33 0.0724 0.00000
34 0.1009 0.00000
35 0.2253 0.00000
36 0.2890 0.00000
37 0.2902 0.00000
38 0.3281 0.00000
39 0.4438 0.00000
40 0.4575 0.00000
41 0.4630 0.00000
42 0.4766 0.00000
43 0.4930 0.00000
44 0.5199 0.00000
45 0.5419 0.00000
46 0.5906 0.00000
47 0.6341 0.00000
48 0.6579 0.00000
49 0.6799 0.00000
50 0.7137 0.00000
51 0.7283 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
19.643 27.413 -0.006 0.008 0.001 -0.011 0.015 0.001
27.413 38.261 -0.008 0.011 0.001 -0.015 0.021 0.001
-0.006 -0.008 4.354 0.002 -0.000 8.124 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 8.126 0.001
0.001 0.001 -0.000 0.001 4.356 -0.000 0.001 8.126
-0.011 -0.015 8.124 0.003 -0.000 15.165 0.005 -0.001
0.015 0.021 0.003 8.126 0.001 0.005 15.169 0.002
0.001 0.001 -0.000 0.001 8.126 -0.001 0.002 15.169
pseudopotential strength for first ion, spin component: 2
19.643 27.413 -0.006 0.008 0.001 -0.011 0.015 0.001
27.413 38.261 -0.008 0.011 0.001 -0.015 0.021 0.001
-0.006 -0.008 4.354 0.002 -0.000 8.124 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 8.126 0.001
0.001 0.001 -0.000 0.001 4.356 -0.000 0.001 8.126
-0.011 -0.015 8.124 0.003 -0.000 15.165 0.005 -0.001
0.015 0.021 0.003 8.126 0.001 0.005 15.169 0.002
0.001 0.001 -0.000 0.001 8.126 -0.001 0.002 15.169
total augmentation occupancy for first ion, spin component: 1
11.405 -5.863 -0.694 1.024 -0.159 0.298 -0.436 0.071
-5.863 3.207 0.521 -0.775 0.109 -0.206 0.301 -0.046
-0.694 0.521 5.186 0.473 0.026 -1.613 -0.251 -0.004
1.024 -0.775 0.473 5.155 0.232 -0.250 -1.602 -0.114
-0.159 0.109 0.026 0.232 5.630 -0.004 -0.115 -1.817
0.298 -0.206 -1.613 -0.250 -0.004 0.526 0.112 -0.001
-0.436 0.301 -0.251 -1.602 -0.115 0.112 0.519 0.048
0.071 -0.046 -0.004 -0.114 -1.817 -0.001 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 1238.50547 2164.91763 1264.84679 49.78235 -266.18723 -237.45714
Hartree 1799.13769 2772.36888 2014.51727 16.98011 -221.82976 -201.70906
E(xc) -215.62885 -215.44774 -215.46460 0.26975 -0.09079 0.03845
Local -3596.46348 -5509.49532 -3849.48436 -64.28846 486.91241 438.01820
n-local -87.36776 -93.55210 -95.00588 -1.37040 -2.05130 -2.02041
augment 13.51968 15.46848 15.30914 0.30034 0.46481 0.46935
Kinetic 843.87617 861.64042 861.06011 -1.57042 2.59916 2.53963
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4769255 -3.1556163 -3.2773763 0.1032566 -0.1826983 -0.1209904
in kB -0.4642209 -0.4213214 -0.4375782 0.0137863 -0.0243929 -0.0161540
external PRESSURE = -0.4410402 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.173E+02 -.215E+02 0.432E+02 0.170E+02 0.231E+02 -.457E+02 0.282E+00 -.159E+01 0.257E+01 -.163E-02 0.100E-02 0.464E-02
0.157E+02 -.973E+01 0.153E+03 -.165E+02 0.705E+01 -.151E+03 0.778E+00 0.254E+01 -.184E+01 -.965E-03 0.180E-02 -.308E-02
-.709E+02 -.194E+03 0.732E+02 0.711E+02 0.195E+03 -.733E+02 -.257E+00 -.438E+00 0.184E+00 -.421E-03 0.118E-02 -.180E-02
0.947E+02 0.206E+03 -.821E+02 -.969E+02 -.211E+03 0.862E+02 0.222E+01 0.446E+01 -.415E+01 0.195E-03 0.194E-02 -.926E-03
-.235E+03 0.417E+02 0.388E+02 0.241E+03 -.425E+02 -.417E+02 -.603E+01 0.768E+00 0.296E+01 0.187E-02 -.166E-02 0.452E-02
0.219E+03 -.108E+03 -.122E+02 -.225E+03 0.111E+03 0.106E+02 0.577E+01 -.239E+01 0.168E+01 -.400E-02 0.855E-03 0.409E-02
0.188E+02 0.116E+02 0.835E+02 -.206E+02 -.134E+02 -.886E+02 0.171E+01 0.184E+01 0.500E+01 0.460E-04 0.581E-03 -.144E-03
-.130E+02 -.579E+02 0.569E+02 0.135E+02 0.615E+02 -.615E+02 -.489E+00 -.351E+01 0.449E+01 0.668E-05 0.205E-03 -.178E-03
-.315E+02 -.587E+02 -.376E+02 0.333E+02 0.607E+02 0.425E+02 -.178E+01 -.209E+01 -.497E+01 0.983E-04 0.440E-03 0.903E-03
-.299E+02 0.782E+02 -.186E+02 0.337E+02 -.822E+02 0.194E+02 -.373E+01 0.406E+01 -.837E+00 -.561E-03 0.999E-03 -.937E-04
0.316E+02 0.151E+02 -.731E+02 -.327E+02 -.127E+02 0.780E+02 0.114E+01 -.232E+01 -.496E+01 0.889E-04 0.664E-03 -.261E-03
0.682E+02 0.544E+02 0.154E+02 -.729E+02 -.567E+02 -.174E+02 0.474E+01 0.233E+01 0.196E+01 0.848E-03 0.836E-03 0.419E-03
-.550E+02 0.670E+02 -.370E+01 0.568E+02 -.722E+02 0.433E+01 -.186E+01 0.525E+01 -.557E+00 0.186E-03 0.566E-03 0.689E-03
-.402E+02 -.234E+01 0.689E+02 0.399E+02 0.346E+01 -.742E+02 0.388E+00 -.112E+01 0.543E+01 0.462E-03 -.157E-03 0.559E-03
-.766E+02 -.358E+02 -.245E+02 0.805E+02 0.393E+02 0.268E+02 -.374E+01 -.358E+01 -.225E+01 0.607E-04 -.405E-03 0.647E-03
0.814E+02 0.270E+02 -.939E+01 -.852E+02 -.308E+02 0.978E+01 0.397E+01 0.384E+01 -.325E+00 -.152E-03 0.113E-02 0.715E-03
0.440E+02 -.651E+02 -.423E+02 -.454E+02 0.695E+02 0.456E+02 0.138E+01 -.443E+01 -.326E+01 -.526E-03 -.368E-03 0.268E-03
0.398E+02 -.415E+02 0.570E+02 -.397E+02 0.433E+02 -.621E+02 -.198E+00 -.181E+01 0.523E+01 -.836E-03 0.289E-03 0.103E-02
0.647E+02 0.164E+03 0.220E+03 -.659E+02 -.166E+03 -.256E+03 0.126E+01 0.223E+01 0.355E+02 -.101E-01 -.559E-02 0.520E-02
-.143E+03 0.263E+02 -.219E+03 0.139E+03 -.262E+02 0.254E+03 0.391E+01 -.135E+00 -.350E+02 0.550E-02 -.410E-02 0.139E-02
0.393E+02 -.974E+02 -.260E+03 -.252E+02 0.995E+02 0.294E+03 -.141E+02 -.209E+01 -.342E+02 0.266E-02 0.666E-02 0.256E-02
-----------------------------------------------------------------------------------------------
0.464E+01 -.186E+01 0.273E+02 -.142E-13 0.426E-13 0.568E-13 -.462E+01 0.184E+01 -.273E+02 -.712E-02 0.688E-02 0.211E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24927 10.29615 10.30579 -0.034921 -0.024239 0.149491
6.45172 11.37977 8.81263 0.018797 -0.128950 -0.084672
6.98024 12.60662 8.91611 -0.018410 0.086800 0.047639
5.06765 7.93613 10.74038 0.002065 -0.061684 -0.006877
8.91987 9.87929 10.39304 -0.125466 0.001546 0.043978
4.00076 11.51734 10.97608 0.056991 0.012143 0.025630
6.11800 11.02456 7.83124 0.005231 0.043128 -0.031150
7.07644 13.27749 8.06077 0.042026 0.052895 -0.100272
7.32551 13.00854 9.87622 -0.015377 -0.027152 -0.044639
5.80900 7.13561 10.90231 0.014476 0.050488 -0.053123
4.84703 8.40586 11.71553 0.003202 0.002174 -0.059264
4.14239 7.48376 10.35402 0.006961 0.013200 -0.050667
9.28231 8.84400 10.50523 -0.037344 0.043692 0.067545
8.82626 10.10060 9.31395 0.011635 0.003484 0.100692
9.65153 10.57476 10.82958 0.081337 -0.043997 -0.013597
3.21327 10.74445 11.04373 0.094712 0.035136 0.066668
3.73054 12.37401 11.60881 -0.061937 -0.020474 0.045103
4.05185 11.86795 9.92752 -0.012737 -0.016712 0.102732
5.55019 8.89000 9.78078 -0.003529 -0.032282 0.130199
7.67909 10.05003 11.09331 -0.046227 0.017927 -0.152520
5.26888 11.01840 11.43396 0.018515 -0.007123 -0.182897
-----------------------------------------------------------------------------------
total drift: 0.013917 -0.017592 -0.007020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4472511617 eV
energy without entropy= -116.4589079319 energy(sigma->0) = -116.45113675
d Force = 0.4576672E-02[ 0.356E-02, 0.560E-02] d Energy = 0.4621215E-02-0.445E-04
d Force = 0.1017182E+01[ 0.102E+01, 0.101E+01] d Ewald = 0.1017181E+01 0.944E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004621 1 .order -0.004577 -0.005598 -0.003556
(g-gl).g = 0.202E-01 g.g = 0.250E-01 gl.gl = 0.476E-01
g(Force) = 0.250E-01 g(Stress)= 0.000E+00 ortho = 0.830E-04
gamma = 0.42466
trial = 0.22319
opt step = 0.52086 (harmonic = 0.61176) maximal distance =0.00959820
next E = -116.449728 (d E = -0.00710)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2403779E-02 (-0.4341801E-01)
number of electron 53.9999983 magnetization -0.0000001
augmentation part 2.4708828 magnetization -0.0000000
free energy = -0.116449651440E+03 energy without entropy= -0.116461303282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5846037E-03 (-0.9276287E-03)
number of electron 53.9999983 magnetization -0.0000000
augmentation part 2.4712088 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
free energy = -0.116450236044E+03 energy without entropy= -0.116461882210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.9820338E-04 (-0.4169940E-04)
number of electron 53.9999983 magnetization -0.0000000
augmentation part 2.4710001 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
0.9766 2.0968
free energy = -0.116450137840E+03 energy without entropy= -0.116461783322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1641184E-05 (-0.1568131E-04)
number of electron 53.9999983 magnetization -0.0000000
augmentation part 2.4710392 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
2.3976 1.0389 1.0389
free energy = -0.116450139482E+03 energy without entropy= -0.116461784556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1286700E-05 (-0.3899645E-05)
number of electron 53.9999983 magnetization -0.0000000
augmentation part 2.4710392 magnetization -0.0000001
free energy = -0.116450138195E+03 energy without entropy= -0.116461781850E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8189 2 -58.4950 3 -58.9095 4 -59.4870 5 -59.5580
6 -59.5346 7 -42.0104 8 -42.1096 9 -42.0901 10 -41.7575
11 -41.8044 12 -41.8119 13 -41.7985 14 -41.8640 15 -41.8054
16 -41.8074 17 -41.8135 18 -41.8516 19 -80.2559 20 -80.2930
21 -80.2445
E-fermi : -6.0291 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 -25.4233 1.00000
2 -24.7911 1.00000
3 -24.6952 1.00000
4 -18.8808 1.00000
5 -17.0419 1.00000
6 -16.6345 1.00000
7 -16.4522 1.00000
8 -14.2319 1.00000
9 -12.8984 1.00000
10 -11.7370 1.00000
11 -11.5843 1.00000
12 -11.4565 1.00000
13 -10.8678 1.00000
14 -10.7836 1.00000
15 -10.6704 1.00000
16 -10.4565 1.00000
17 -10.3385 1.00000
18 -10.2665 1.00000
19 -9.7391 1.00000
20 -8.3410 1.00000
21 -7.6913 1.00000
22 -7.5005 1.00000
23 -6.9803 1.00000
24 -6.8856 1.00000
25 -6.7808 1.00000
26 -6.6522 1.00005
27 -6.1974 0.99995
28 -1.6855 -0.00000
29 -0.4985 0.00000
30 -0.1938 0.00000
31 -0.1201 0.00000
32 0.0365 0.00000
33 0.0752 0.00000
34 0.0983 0.00000
35 0.2260 0.00000
36 0.2817 0.00000
37 0.2951 0.00000
38 0.3380 0.00000
39 0.4400 0.00000
40 0.4556 0.00000
41 0.4590 0.00000
42 0.4770 0.00000
43 0.4941 0.00000
44 0.5150 0.00000
45 0.5407 0.00000
46 0.5875 0.00000
47 0.6353 0.00000
48 0.6552 0.00000
49 0.6770 0.00000
50 0.7053 0.00000
51 0.7254 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 -25.4233 1.00000
2 -24.7911 1.00000
3 -24.6952 1.00000
4 -18.8808 1.00000
5 -17.0419 1.00000
6 -16.6345 1.00000
7 -16.4522 1.00000
8 -14.2319 1.00000
9 -12.8984 1.00000
10 -11.7370 1.00000
11 -11.5843 1.00000
12 -11.4565 1.00000
13 -10.8678 1.00000
14 -10.7836 1.00000
15 -10.6704 1.00000
16 -10.4565 1.00000
17 -10.3385 1.00000
18 -10.2665 1.00000
19 -9.7391 1.00000
20 -8.3410 1.00000
21 -7.6913 1.00000
22 -7.5005 1.00000
23 -6.9803 1.00000
24 -6.8856 1.00000
25 -6.7808 1.00000
26 -6.6522 1.00005
27 -6.1974 0.99995
28 -1.6855 -0.00000
29 -0.4985 0.00000
30 -0.1938 0.00000
31 -0.1201 0.00000
32 0.0365 0.00000
33 0.0752 0.00000
34 0.0983 0.00000
35 0.2260 0.00000
36 0.2818 0.00000
37 0.2951 0.00000
38 0.3380 0.00000
39 0.4400 0.00000
40 0.4556 0.00000
41 0.4590 0.00000
42 0.4770 0.00000
43 0.4941 0.00000
44 0.5150 0.00000
45 0.5407 0.00000
46 0.5876 0.00000
47 0.6353 0.00000
48 0.6552 0.00000
49 0.6770 0.00000
50 0.7053 0.00000
51 0.7254 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
19.643 27.413 -0.005 0.009 0.001 -0.010 0.016 0.001
27.413 38.262 -0.007 0.012 0.001 -0.014 0.023 0.001
-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
0.001 0.001 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.010 -0.014 8.123 0.003 -0.001 15.165 0.005 -0.001
0.016 0.023 0.003 8.125 0.001 0.005 15.168 0.002
0.001 0.001 -0.001 0.001 8.126 -0.001 0.002 15.169
pseudopotential strength for first ion, spin component: 2
19.643 27.413 -0.005 0.009 0.001 -0.010 0.016 0.001
27.413 38.262 -0.007 0.012 0.001 -0.014 0.023 0.001
-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
0.001 0.001 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.010 -0.014 8.123 0.003 -0.001 15.165 0.005 -0.001
0.016 0.023 0.003 8.125 0.001 0.005 15.168 0.002
0.001 0.001 -0.001 0.001 8.126 -0.001 0.002 15.169
total augmentation occupancy for first ion, spin component: 1
11.387 -5.854 -0.647 1.089 -0.159 0.279 -0.461 0.071
-5.854 3.203 0.492 -0.814 0.108 -0.194 0.315 -0.046
-0.647 0.492 5.142 0.491 -0.024 -1.596 -0.257 0.015
1.089 -0.814 0.491 5.151 0.205 -0.256 -1.601 -0.104
-0.159 0.108 -0.024 0.205 5.654 0.015 -0.104 -1.826
0.279 -0.194 -1.596 -0.256 0.015 0.520 0.113 -0.008
-0.461 0.315 -0.257 -1.601 -0.104 0.113 0.519 0.044
0.071 -0.046 0.015 -0.104 -1.826 -0.008 0.044 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 1239.35584 2163.48740 1264.06102 48.20837 -265.19656 -238.02514
Hartree 1798.66652 2771.80689 2014.00105 16.46528 -221.48214 -201.51779
E(xc) -215.65787 -215.47091 -215.49357 0.27463 -0.09320 0.03923
Local -3596.61274 -5507.51290 -3848.21625 -62.25247 485.64943 438.32171
n-local -87.39656 -93.75256 -95.13886 -1.49466 -1.97448 -2.05303
augment 13.52044 15.47745 15.32939 0.30719 0.46012 0.47145
Kinetic 843.86426 861.83222 861.38285 -1.42920 2.52008 2.53495
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3159583 -3.1882676 -3.1302197 0.0791402 -0.1167512 -0.2286159
in kB -0.4427294 -0.4256808 -0.4179306 0.0105664 -0.0155880 -0.0305236
external PRESSURE = -0.4287803 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.174E+02 -.214E+02 0.432E+02 0.170E+02 0.230E+02 -.456E+02 0.325E+00 -.173E+01 0.233E+01 -.355E-02 0.189E-02 0.679E-02
0.159E+02 -.929E+01 0.153E+03 -.167E+02 0.656E+01 -.151E+03 0.794E+00 0.253E+01 -.175E+01 -.232E-02 0.258E-02 -.287E-02
-.709E+02 -.194E+03 0.733E+02 0.711E+02 0.195E+03 -.735E+02 -.240E+00 -.376E+00 0.126E+00 -.188E-02 0.834E-03 -.135E-02
0.944E+02 0.206E+03 -.821E+02 -.966E+02 -.211E+03 0.863E+02 0.219E+01 0.446E+01 -.411E+01 0.410E-03 0.432E-02 -.146E-02
-.235E+03 0.417E+02 0.389E+02 0.241E+03 -.425E+02 -.419E+02 -.604E+01 0.774E+00 0.299E+01 0.266E-02 -.202E-02 0.680E-02
0.219E+03 -.108E+03 -.127E+02 -.225E+03 0.111E+03 0.111E+02 0.582E+01 -.236E+01 0.174E+01 -.664E-02 0.209E-02 0.653E-02
0.188E+02 0.118E+02 0.835E+02 -.205E+02 -.136E+02 -.886E+02 0.171E+01 0.187E+01 0.502E+01 -.146E-03 0.883E-03 0.232E-03
-.130E+02 -.577E+02 0.568E+02 0.135E+02 0.612E+02 -.613E+02 -.493E+00 -.348E+01 0.446E+01 -.248E-03 0.150E-03 0.355E-04
-.315E+02 -.588E+02 -.375E+02 0.333E+02 0.608E+02 0.424E+02 -.179E+01 -.212E+01 -.496E+01 -.180E-03 0.491E-03 0.157E-02
-.300E+02 0.783E+02 -.185E+02 0.338E+02 -.824E+02 0.193E+02 -.375E+01 0.408E+01 -.836E+00 -.722E-03 0.160E-02 -.815E-07
0.317E+02 0.151E+02 -.731E+02 -.328E+02 -.128E+02 0.781E+02 0.115E+01 -.231E+01 -.497E+01 0.983E-04 0.133E-02 -.101E-03
0.682E+02 0.545E+02 0.154E+02 -.730E+02 -.569E+02 -.175E+02 0.476E+01 0.235E+01 0.198E+01 0.104E-02 0.145E-02 0.558E-03
-.550E+02 0.670E+02 -.391E+01 0.569E+02 -.722E+02 0.454E+01 -.186E+01 0.525E+01 -.577E+00 0.214E-03 0.795E-03 0.115E-02
-.403E+02 -.235E+01 0.689E+02 0.399E+02 0.348E+01 -.742E+02 0.380E+00 -.112E+01 0.544E+01 0.512E-03 -.169E-03 0.996E-03
-.766E+02 -.357E+02 -.247E+02 0.805E+02 0.392E+02 0.269E+02 -.375E+01 -.356E+01 -.226E+01 -.372E-04 -.481E-03 0.115E-02
0.814E+02 0.272E+02 -.965E+01 -.853E+02 -.311E+02 0.101E+02 0.398E+01 0.387E+01 -.346E+00 -.338E-03 0.178E-02 0.115E-02
0.440E+02 -.649E+02 -.424E+02 -.454E+02 0.693E+02 0.456E+02 0.139E+01 -.440E+01 -.326E+01 -.810E-03 -.397E-03 0.617E-03
0.400E+02 -.415E+02 0.570E+02 -.398E+02 0.434E+02 -.622E+02 -.183E+00 -.183E+01 0.526E+01 -.137E-02 0.483E-03 0.167E-02
0.648E+02 0.162E+03 0.220E+03 -.659E+02 -.164E+03 -.256E+03 0.121E+01 0.196E+01 0.356E+02 -.148E-01 -.544E-02 0.687E-02
-.143E+03 0.266E+02 -.218E+03 0.138E+03 -.265E+02 0.253E+03 0.395E+01 0.224E-01 -.348E+02 0.567E-02 -.411E-02 0.403E-02
0.391E+02 -.982E+02 -.260E+03 -.252E+02 0.101E+03 0.294E+03 -.140E+02 -.228E+01 -.342E+02 0.346E-02 0.106E-01 0.486E-02
-----------------------------------------------------------------------------------------------
0.442E+01 -.165E+01 0.271E+02 -.284E-13 0.711E-13 -.171E-12 -.439E+01 0.161E+01 -.271E+02 -.190E-01 0.186E-01 0.392E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24881 10.29974 10.31014 -0.018170 -0.143052 -0.090714
6.45127 11.38101 8.80862 0.018781 -0.190265 0.068326
6.97988 12.60700 8.91278 -0.001365 0.180857 -0.073046
5.06841 7.93585 10.73776 -0.001249 -0.051600 0.012304
8.92014 9.87760 10.39493 -0.075102 -0.000468 0.046743
3.99906 11.51785 10.97823 0.084848 0.060920 0.128851
6.11934 11.02289 7.82937 -0.008513 0.032957 -0.071010
7.07786 13.27833 8.05447 0.034298 -0.000018 -0.036191
7.32536 13.01315 9.87021 -0.015576 -0.035468 -0.016112
5.80906 7.13658 10.89875 0.054419 0.015664 -0.043833
4.84631 8.40233 11.71301 -0.002084 0.017122 -0.024981
4.14559 7.48280 10.35191 -0.051488 -0.015602 -0.071562
9.28250 8.84289 10.51031 -0.036922 0.030781 0.052500
8.82878 10.09876 9.31625 0.016982 0.003601 0.082219
9.65259 10.57115 10.83388 0.074186 -0.036002 -0.021760
3.21536 10.74440 11.04921 0.057858 -0.011424 0.061671
3.72672 12.37355 11.61369 -0.038088 -0.049825 0.021956
4.04681 11.86924 9.93252 -0.005098 0.001509 0.032537
5.54759 8.89053 9.78061 0.065032 0.107515 0.139565
7.67996 10.04814 11.09135 -0.098762 0.037297 -0.095465
5.27040 11.02155 11.43298 -0.053985 0.045502 -0.101997
-----------------------------------------------------------------------------------
total drift: 0.010656 -0.020933 -0.000578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4501381949 eV
energy without entropy= -116.4617818504 energy(sigma->0) = -116.45401941
d Force = 0.2926886E-02[ 0.111E-02, 0.474E-02] d Energy = 0.2887033E-02 0.399E-04
d Force = 0.1365573E+01[ 0.137E+01, 0.136E+01] d Ewald = 0.1365570E+01 0.248E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1126326E-03 (-0.4077296E-02)
number of electron 53.9999983 magnetization -0.0000000
augmentation part 2.4715677 magnetization -0.0000000
free energy = -0.116450252114E+03 energy without entropy= -0.116461894169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5588882E-04 (-0.8844701E-04)
number of electron 53.9999983 magnetization -0.0000000
augmentation part 2.4716591 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
1.1728
free energy = -0.116450308003E+03 energy without entropy= -0.116461948522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8062406E-05 (-0.3711037E-05)
number of electron 53.9999983 magnetization -0.0000000
augmentation part 2.4716591 magnetization -0.0000000
free energy = -0.116450299941E+03 energy without entropy= -0.116461940203E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8205 2 -58.4936 3 -58.9067 4 -59.4821 5 -59.5585
6 -59.5390 7 -42.0152 8 -42.1010 9 -42.0892 10 -41.7580
11 -41.8026 12 -41.8133 13 -41.7998 14 -41.8630 15 -41.8041
16 -41.8176 17 -41.8154 18 -41.8604 19 -80.2510 20 -80.2947
21 -80.2526
E-fermi : -6.0286 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 -25.4266 1.00000
2 -24.7971 1.00000
3 -24.6973 1.00000
4 -18.8784 1.00000
5 -17.0464 1.00000
6 -16.6325 1.00000
7 -16.4583 1.00000
8 -14.2279 1.00000
9 -12.9019 1.00000
10 -11.7362 1.00000
11 -11.5891 1.00000
12 -11.4561 1.00000
13 -10.8694 1.00000
14 -10.7841 1.00000
15 -10.6718 1.00000
16 -10.4577 1.00000
17 -10.3433 1.00000
18 -10.2720 1.00000
19 -9.7400 1.00000
20 -8.3387 1.00000
21 -7.6891 1.00000
22 -7.4998 1.00000
23 -6.9793 1.00000
24 -6.8840 1.00000
25 -6.7801 1.00000
26 -6.6545 1.00004
27 -6.1969 0.99995
28 -1.6800 -0.00000
29 -0.4981 0.00000
30 -0.1928 0.00000
31 -0.1198 0.00000
32 0.0353 0.00000
33 0.0751 0.00000
34 0.0991 0.00000
35 0.2275 0.00000
36 0.2810 0.00000
37 0.2951 0.00000
38 0.3399 0.00000
39 0.4395 0.00000
40 0.4556 0.00000
41 0.4581 0.00000
42 0.4769 0.00000
43 0.4936 0.00000
44 0.5148 0.00000
45 0.5402 0.00000
46 0.5862 0.00000
47 0.6374 0.00000
48 0.6568 0.00000
49 0.6785 0.00000
50 0.7045 0.00000
51 0.7247 0.00000
52 0.7859 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4266 1.00000
2 -24.7971 1.00000
3 -24.6973 1.00000
4 -18.8784 1.00000
5 -17.0464 1.00000
6 -16.6325 1.00000
7 -16.4583 1.00000
8 -14.2279 1.00000
9 -12.9019 1.00000
10 -11.7362 1.00000
11 -11.5891 1.00000
12 -11.4561 1.00000
13 -10.8694 1.00000
14 -10.7841 1.00000
15 -10.6718 1.00000
16 -10.4577 1.00000
17 -10.3433 1.00000
18 -10.2720 1.00000
19 -9.7400 1.00000
20 -8.3387 1.00000
21 -7.6891 1.00000
22 -7.4998 1.00000
23 -6.9793 1.00000
24 -6.8840 1.00000
25 -6.7801 1.00000
26 -6.6545 1.00004
27 -6.1969 0.99995
28 -1.6800 -0.00000
29 -0.4981 0.00000
30 -0.1928 0.00000
31 -0.1198 0.00000
32 0.0353 0.00000
33 0.0751 0.00000
34 0.0991 0.00000
35 0.2275 0.00000
36 0.2810 0.00000
37 0.2951 0.00000
38 0.3399 0.00000
39 0.4395 0.00000
40 0.4556 0.00000
41 0.4581 0.00000
42 0.4769 0.00000
43 0.4936 0.00000
44 0.5148 0.00000
45 0.5402 0.00000
46 0.5862 0.00000
47 0.6374 0.00000
48 0.6567 0.00000
49 0.6785 0.00000
50 0.7045 0.00000
51 0.7247 0.00000
52 0.7859 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.643 27.413 -0.005 0.009 0.001 -0.010 0.017 0.001
27.413 38.262 -0.007 0.012 0.001 -0.014 0.023 0.001
-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
0.001 0.001 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.010 -0.014 8.123 0.003 -0.001 15.164 0.006 -0.001
0.017 0.023 0.003 8.125 0.001 0.006 15.168 0.002
0.001 0.001 -0.001 0.001 8.126 -0.001 0.002 15.169
pseudopotential strength for first ion, spin component: 2
19.643 27.413 -0.005 0.009 0.001 -0.010 0.017 0.001
27.413 38.262 -0.007 0.012 0.001 -0.014 0.023 0.001
-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
0.001 0.001 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.010 -0.014 8.123 0.003 -0.001 15.164 0.006 -0.001
0.017 0.023 0.003 8.125 0.001 0.006 15.168 0.002
0.001 0.001 -0.001 0.001 8.126 -0.001 0.002 15.169
total augmentation occupancy for first ion, spin component: 1
11.383 -5.852 -0.633 1.108 -0.163 0.273 -0.468 0.072
-5.852 3.202 0.483 -0.825 0.109 -0.190 0.319 -0.047
-0.633 0.483 5.129 0.497 -0.040 -1.592 -0.259 0.021
1.108 -0.825 0.497 5.151 0.196 -0.258 -1.601 -0.101
-0.163 0.109 -0.040 0.196 5.661 0.021 -0.101 -1.829
0.273 -0.190 -1.592 -0.258 0.021 0.519 0.114 -0.010
-0.468 0.319 -0.259 -1.601 -0.101 0.114 0.519 0.043
0.072 -0.047 0.021 -0.101 -1.829 -0.010 0.043 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 1239.61228 2163.05412 1263.81742 47.72560 -264.89311 -238.20063
Hartree 1798.50596 2771.62848 2013.84002 16.30639 -221.37187 -201.45893
E(xc) -215.66607 -215.47719 -215.50171 0.27622 -0.09400 0.03951
Local -3596.64112 -5506.90224 -3847.82485 -61.62516 485.25532 438.41650
n-local -87.40428 -93.81305 -95.17997 -1.53271 -1.94929 -2.06308
augment 13.52066 15.48017 15.33543 0.30929 0.45874 0.47228
Kinetic 843.86243 861.88856 861.48628 -1.38596 2.49666 2.53494
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2659851 -3.1970098 -3.0832344 0.0736762 -0.0975671 -0.2594106
in kB -0.4360573 -0.4268481 -0.4116574 0.0098369 -0.0130267 -0.0346351
external PRESSURE = -0.4248542 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.174E+02 -.214E+02 0.432E+02 0.171E+02 0.230E+02 -.456E+02 0.339E+00 -.177E+01 0.226E+01 -.196E-04 0.644E-02 0.114E-01
0.160E+02 -.915E+01 0.152E+03 -.168E+02 0.642E+01 -.151E+03 0.799E+00 0.253E+01 -.173E+01 -.742E-03 0.166E-02 0.162E-01
-.708E+02 -.194E+03 0.733E+02 0.711E+02 0.195E+03 -.735E+02 -.237E+00 -.357E+00 0.105E+00 -.410E-03 0.633E-03 0.149E-01
0.944E+02 0.207E+03 -.822E+02 -.966E+02 -.211E+03 0.863E+02 0.218E+01 0.447E+01 -.410E+01 -.129E-02 0.794E-02 0.107E-01
-.236E+03 0.417E+02 0.389E+02 0.242E+03 -.425E+02 -.419E+02 -.604E+01 0.774E+00 0.300E+01 -.382E-02 0.742E-02 0.236E-02
0.219E+03 -.108E+03 -.128E+02 -.225E+03 0.111E+03 0.112E+02 0.584E+01 -.235E+01 0.176E+01 0.356E-02 0.311E-02 0.172E-02
0.188E+02 0.118E+02 0.835E+02 -.205E+02 -.137E+02 -.886E+02 0.171E+01 0.188E+01 0.502E+01 -.106E-02 0.265E-03 0.747E-03
-.130E+02 -.576E+02 0.568E+02 0.136E+02 0.611E+02 -.613E+02 -.494E+00 -.347E+01 0.445E+01 -.346E-03 0.406E-03 0.269E-02
-.315E+02 -.588E+02 -.374E+02 0.333E+02 0.609E+02 0.424E+02 -.179E+01 -.213E+01 -.496E+01 -.624E-03 -.161E-02 0.308E-02
-.301E+02 0.783E+02 -.185E+02 0.339E+02 -.824E+02 0.193E+02 -.375E+01 0.408E+01 -.836E+00 0.694E-05 0.599E-03 0.229E-02
0.317E+02 0.151E+02 -.732E+02 -.328E+02 -.128E+02 0.781E+02 0.115E+01 -.230E+01 -.497E+01 0.109E-03 0.280E-02 0.163E-02
0.682E+02 0.546E+02 0.155E+02 -.730E+02 -.570E+02 -.175E+02 0.476E+01 0.236E+01 0.198E+01 -.139E-02 0.108E-02 0.179E-02
-.550E+02 0.670E+02 -.397E+01 0.569E+02 -.722E+02 0.460E+01 -.186E+01 0.525E+01 -.583E+00 -.644E-04 0.646E-03 -.760E-04
-.403E+02 -.236E+01 0.689E+02 0.400E+02 0.349E+01 -.742E+02 0.378E+00 -.113E+01 0.544E+01 -.264E-03 0.117E-02 0.117E-02
-.766E+02 -.357E+02 -.247E+02 0.805E+02 0.392E+02 0.270E+02 -.375E+01 -.356E+01 -.226E+01 -.109E-02 0.157E-02 -.664E-05
0.813E+02 0.272E+02 -.973E+01 -.853E+02 -.311E+02 0.101E+02 0.398E+01 0.388E+01 -.352E+00 -.335E-03 0.103E-02 -.411E-03
0.440E+02 -.648E+02 -.424E+02 -.454E+02 0.692E+02 0.457E+02 0.139E+01 -.439E+01 -.326E+01 0.113E-02 -.203E-03 -.788E-03
0.400E+02 -.416E+02 0.570E+02 -.398E+02 0.434E+02 -.623E+02 -.179E+00 -.183E+01 0.527E+01 0.346E-03 0.605E-04 0.125E-02
0.648E+02 0.162E+03 0.220E+03 -.659E+02 -.163E+03 -.256E+03 0.120E+01 0.188E+01 0.356E+02 0.138E-01 0.102E-01 0.167E-01
-.142E+03 0.266E+02 -.218E+03 0.138E+03 -.267E+02 0.253E+03 0.397E+01 0.675E-01 -.348E+02 -.905E-02 0.195E-01 0.255E-01
0.390E+02 -.984E+02 -.260E+03 -.252E+02 0.101E+03 0.294E+03 -.139E+02 -.233E+01 -.342E+02 -.137E-01 -.487E-02 0.219E-01
-----------------------------------------------------------------------------------------------
0.434E+01 -.162E+01 0.269E+02 0.000E+00 -.853E-13 -.568E-13 -.431E+01 0.153E+01 -.271E+02 -.152E-01 0.599E-01 0.135E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24867 10.30084 10.31148 -0.012660 -0.178144 -0.164702
6.45114 11.38139 8.80739 0.018661 -0.208913 0.114002
6.97977 12.60711 8.91176 0.002647 0.208274 -0.110691
5.06864 7.93577 10.73696 -0.001835 -0.048108 0.018963
8.92022 9.87708 10.39551 -0.059374 -0.002234 0.048899
3.99854 11.51801 10.97889 0.094143 0.073934 0.161562
6.11975 11.02238 7.82880 -0.012527 0.030337 -0.082170
7.07829 13.27859 8.05254 0.031753 -0.015739 -0.017275
7.32531 13.01456 9.86838 -0.015609 -0.037674 -0.006571
5.80908 7.13688 10.89765 0.065679 0.006192 -0.041143
4.84609 8.40125 11.71224 -0.003606 0.021614 -0.015107
4.14657 7.48250 10.35126 -0.068277 -0.023660 -0.077544
9.28256 8.84255 10.51187 -0.037290 0.027606 0.048084
8.82955 10.09820 9.31695 0.018678 0.003455 0.076543
9.65291 10.57004 10.83520 0.071685 -0.033898 -0.024286
3.21601 10.74439 11.05090 0.046772 -0.025262 0.060182
3.72555 12.37341 11.61519 -0.031193 -0.058592 0.015168
4.04526 11.86963 9.93405 -0.003260 0.007363 0.010763
5.54680 8.89069 9.78055 0.090251 0.150765 0.139637
7.68023 10.04756 11.09075 -0.115354 0.044485 -0.075776
5.27086 11.02252 11.43268 -0.079283 0.058197 -0.078540
-----------------------------------------------------------------------------------
total drift: 0.014095 -0.021383 -0.001729
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4502999407 eV
energy without entropy= -116.4619402030 energy(sigma->0) = -116.45418003
d Force = 0.1690684E-03[-0.251E-05, 0.341E-03] d Energy = 0.1617458E-03 0.732E-05
d Force = 0.4204004E+00[ 0.421E+00, 0.420E+00] d Ewald = 0.4204003E+00 0.751E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3565780E-02 (-0.4193003E-01)
number of electron 53.9999975 magnetization -0.0000000
augmentation part 2.4734210 magnetization 0.0000000
free energy = -0.116453873784E+03 energy without entropy= -0.116465516935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5673352E-03 (-0.8341785E-03)
number of electron 53.9999975 magnetization -0.0000000
augmentation part 2.4740139 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
1.0973
free energy = -0.116454441119E+03 energy without entropy= -0.116466083001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5262613E-04 (-0.3717500E-04)
number of electron 53.9999975 magnetization 0.0000000
augmentation part 2.4736748 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
1.0113 2.0184
free energy = -0.116454388493E+03 energy without entropy= -0.116466030100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2362573E-04 (-0.1080456E-04)
number of electron 53.9999975 magnetization 0.0000000
augmentation part 2.4737989 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
2.3079 1.0631 1.1546
free energy = -0.116454412118E+03 energy without entropy= -0.116466054295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9232083E-05 (-0.2128584E-05)
number of electron 53.9999975 magnetization 0.0000000
augmentation part 2.4737989 magnetization -0.0000000
free energy = -0.116454421350E+03 energy without entropy= -0.116466063430E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8184 2 -58.4923 3 -58.9058 4 -59.4838 5 -59.5579
6 -59.5351 7 -42.0023 8 -42.1075 9 -42.0918 10 -41.7691
11 -41.8114 12 -41.8157 13 -41.7992 14 -41.8671 15 -41.7944
16 -41.8133 17 -41.8254 18 -41.8578 19 -80.2548 20 -80.3054
21 -80.2594
E-fermi : -6.0306 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 -25.4452 1.00000
2 -24.8181 1.00000
3 -24.7125 1.00000
4 -18.8466 1.00000
5 -17.0570 1.00000
6 -16.6411 1.00000
7 -16.4631 1.00000
8 -14.2293 1.00000
9 -12.9100 1.00000
10 -11.7449 1.00000
11 -11.6026 1.00000
12 -11.4556 1.00000
13 -10.8721 1.00000
14 -10.7889 1.00000
15 -10.6763 1.00000
16 -10.4655 1.00000
17 -10.3535 1.00000
18 -10.2899 1.00000
19 -9.7200 1.00000
20 -8.3417 1.00000
21 -7.6942 1.00000
22 -7.5006 1.00000
23 -6.9571 1.00000
24 -6.8830 1.00000
25 -6.7854 1.00000
26 -6.6550 1.00005
27 -6.1990 0.99995
28 -1.6921 -0.00000
29 -0.4992 0.00000
30 -0.1914 0.00000
31 -0.1225 0.00000
32 0.0374 0.00000
33 0.0750 0.00000
34 0.1020 0.00000
35 0.2334 0.00000
36 0.2820 0.00000
37 0.2947 0.00000
38 0.3415 0.00000
39 0.4401 0.00000
40 0.4583 0.00000
41 0.4602 0.00000
42 0.4787 0.00000
43 0.4940 0.00000
44 0.5154 0.00000
45 0.5394 0.00000
46 0.5852 0.00000
47 0.6390 0.00000
48 0.6630 0.00000
49 0.6891 0.00000
50 0.7057 0.00000
51 0.7244 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 -25.4452 1.00000
2 -24.8181 1.00000
3 -24.7125 1.00000
4 -18.8466 1.00000
5 -17.0570 1.00000
6 -16.6411 1.00000
7 -16.4631 1.00000
8 -14.2293 1.00000
9 -12.9100 1.00000
10 -11.7449 1.00000
11 -11.6026 1.00000
12 -11.4556 1.00000
13 -10.8721 1.00000
14 -10.7889 1.00000
15 -10.6763 1.00000
16 -10.4655 1.00000
17 -10.3535 1.00000
18 -10.2899 1.00000
19 -9.7200 1.00000
20 -8.3417 1.00000
21 -7.6942 1.00000
22 -7.5006 1.00000
23 -6.9571 1.00000
24 -6.8830 1.00000
25 -6.7854 1.00000
26 -6.6550 1.00005
27 -6.1990 0.99995
28 -1.6921 -0.00000
29 -0.4992 0.00000
30 -0.1914 0.00000
31 -0.1225 0.00000
32 0.0374 0.00000
33 0.0750 0.00000
34 0.1020 0.00000
35 0.2334 0.00000
36 0.2820 0.00000
37 0.2947 0.00000
38 0.3415 0.00000
39 0.4401 0.00000
40 0.4583 0.00000
41 0.4602 0.00000
42 0.4787 0.00000
43 0.4940 0.00000
44 0.5154 0.00000
45 0.5394 0.00000
46 0.5852 0.00000
47 0.6390 0.00000
48 0.6630 0.00000
49 0.6891 0.00000
50 0.7057 0.00000
51 0.7244 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
19.643 27.413 -0.005 0.009 0.001 -0.010 0.017 0.001
27.413 38.262 -0.007 0.013 0.001 -0.014 0.024 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.009 0.013 0.002 4.355 0.001 0.003 8.125 0.001
0.001 0.001 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.010 -0.014 8.123 0.003 -0.001 15.165 0.006 -0.001
0.017 0.024 0.003 8.125 0.001 0.006 15.169 0.002
0.001 0.001 -0.001 0.001 8.126 -0.001 0.002 15.170
pseudopotential strength for first ion, spin component: 2
19.643 27.413 -0.005 0.009 0.001 -0.010 0.017 0.001
27.413 38.262 -0.007 0.013 0.001 -0.014 0.024 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.009 0.013 0.002 4.355 0.001 0.003 8.125 0.001
0.001 0.001 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.010 -0.014 8.123 0.003 -0.001 15.165 0.006 -0.001
0.017 0.024 0.003 8.125 0.001 0.006 15.169 0.002
0.001 0.001 -0.001 0.001 8.126 -0.001 0.002 15.170
total augmentation occupancy for first ion, spin component: 1
11.433 -5.882 -0.653 1.112 -0.158 0.281 -0.469 0.071
-5.882 3.219 0.493 -0.828 0.107 -0.195 0.320 -0.046
-0.653 0.493 5.154 0.508 -0.040 -1.602 -0.263 0.021
1.112 -0.828 0.508 5.155 0.204 -0.262 -1.603 -0.104
-0.158 0.107 -0.040 0.204 5.693 0.021 -0.104 -1.841
0.281 -0.195 -1.602 -0.262 0.021 0.522 0.116 -0.010
-0.469 0.320 -0.263 -1.603 -0.104 0.116 0.520 0.044
0.071 -0.046 0.021 -0.104 -1.841 -0.010 0.044 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 1241.27481 2163.47038 1262.14535 46.06386 -264.57723 -238.68989
Hartree 1798.95470 2772.20817 2013.08831 15.59278 -221.14881 -201.82742
E(xc) -215.68838 -215.50447 -215.52938 0.27315 -0.09635 0.03743
Local -3598.50632 -5507.99935 -3845.48705 -59.49036 484.68804 439.24072
n-local -87.42639 -93.84090 -95.32105 -1.52734 -1.92273 -2.05388
augment 13.52923 15.49140 15.37447 0.31324 0.45594 0.47274
Kinetic 843.77594 861.91310 861.89130 -1.28444 2.52796 2.59650
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1422631 -3.3175237 -2.8939064 -0.0591119 -0.0731814 -0.2237949
in kB -0.4195386 -0.4429384 -0.3863793 -0.0078923 -0.0097708 -0.0298799
external PRESSURE = -0.4162854 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.174E+02 -.219E+02 0.429E+02 0.170E+02 0.234E+02 -.454E+02 0.337E+00 -.166E+01 0.227E+01 -.588E-03 -.419E-02 0.471E-02
0.155E+02 -.956E+01 0.152E+03 -.163E+02 0.695E+01 -.150E+03 0.813E+00 0.264E+01 -.177E+01 -.478E-03 -.486E-02 0.119E-02
-.702E+02 -.193E+03 0.735E+02 0.703E+02 0.194E+03 -.737E+02 -.241E+00 -.444E+00 0.121E+00 0.157E-02 0.303E-02 -.731E-03
0.943E+02 0.207E+03 -.818E+02 -.965E+02 -.211E+03 0.859E+02 0.217E+01 0.451E+01 -.409E+01 0.126E-02 -.122E-02 0.189E-02
-.236E+03 0.417E+02 0.386E+02 0.242E+03 -.425E+02 -.416E+02 -.604E+01 0.789E+00 0.303E+01 0.497E-03 -.385E-02 0.433E-02
0.219E+03 -.108E+03 -.133E+02 -.225E+03 0.111E+03 0.116E+02 0.584E+01 -.238E+01 0.173E+01 -.138E-02 -.125E-02 0.692E-02
0.187E+02 0.118E+02 0.835E+02 -.204E+02 -.136E+02 -.886E+02 0.171E+01 0.187E+01 0.502E+01 -.905E-04 -.726E-03 -.505E-04
-.131E+02 -.575E+02 0.569E+02 0.136E+02 0.610E+02 -.614E+02 -.507E+00 -.346E+01 0.447E+01 0.261E-03 0.476E-03 0.141E-04
-.315E+02 -.587E+02 -.374E+02 0.333E+02 0.608E+02 0.424E+02 -.179E+01 -.213E+01 -.497E+01 0.351E-03 0.330E-03 0.104E-02
-.302E+02 0.784E+02 -.184E+02 0.340E+02 -.825E+02 0.192E+02 -.377E+01 0.409E+01 -.831E+00 -.138E-03 0.356E-03 0.309E-03
0.318E+02 0.152E+02 -.732E+02 -.329E+02 -.129E+02 0.782E+02 0.116E+01 -.230E+01 -.498E+01 0.406E-03 0.181E-03 0.433E-03
0.682E+02 0.546E+02 0.156E+02 -.730E+02 -.570E+02 -.176E+02 0.476E+01 0.236E+01 0.199E+01 0.518E-03 -.741E-05 0.494E-03
-.551E+02 0.670E+02 -.416E+01 0.569E+02 -.723E+02 0.479E+01 -.187E+01 0.525E+01 -.597E+00 -.186E-03 -.130E-03 0.770E-03
-.405E+02 -.239E+01 0.689E+02 0.401E+02 0.353E+01 -.743E+02 0.366E+00 -.113E+01 0.546E+01 0.959E-04 -.753E-03 0.689E-03
-.767E+02 -.355E+02 -.248E+02 0.805E+02 0.390E+02 0.270E+02 -.375E+01 -.354E+01 -.226E+01 0.128E-03 -.533E-03 0.919E-03
0.813E+02 0.274E+02 -.988E+01 -.852E+02 -.313E+02 0.103E+02 0.397E+01 0.389E+01 -.358E+00 0.232E-03 0.218E-03 0.102E-02
0.442E+02 -.648E+02 -.425E+02 -.456E+02 0.691E+02 0.458E+02 0.142E+01 -.440E+01 -.327E+01 -.584E-04 -.827E-03 0.698E-03
0.402E+02 -.416E+02 0.570E+02 -.400E+02 0.434E+02 -.623E+02 -.160E+00 -.183E+01 0.528E+01 -.520E-03 -.357E-03 0.131E-02
0.653E+02 0.162E+03 0.220E+03 -.665E+02 -.163E+03 -.256E+03 0.125E+01 0.179E+01 0.356E+02 0.881E-03 0.138E-02 0.929E-02
-.142E+03 0.265E+02 -.218E+03 0.138E+03 -.266E+02 0.252E+03 0.404E+01 0.948E-01 -.347E+02 -.406E-02 -.690E-02 0.638E-03
0.383E+02 -.989E+02 -.259E+03 -.242E+02 0.101E+03 0.293E+03 -.141E+02 -.237E+01 -.340E+02 -.331E-02 0.119E-02 0.396E-02
-----------------------------------------------------------------------------------------------
0.437E+01 -.164E+01 0.268E+02 0.142E-13 0.000E+00 0.000E+00 -.435E+01 0.164E+01 -.269E+02 -.461E-02 -.184E-01 0.399E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24815 10.30090 10.31229 -0.014584 -0.119852 -0.215762
6.45108 11.37927 8.80608 0.102215 0.030565 0.108189
6.97954 12.61042 8.90770 -0.084046 -0.056456 -0.097816
5.06917 7.93486 10.73531 -0.018356 -0.020990 0.009079
8.91956 9.87580 10.39761 -0.008038 0.009176 0.058983
3.99866 11.51946 10.98282 0.050143 0.039176 0.105812
6.12056 11.02159 7.82623 -0.008844 0.023756 -0.064986
7.07979 13.27898 8.04766 0.025664 -0.002530 -0.039211
7.32498 13.01741 9.86386 -0.012364 -0.024332 0.006260
5.81007 7.13768 10.89444 0.089341 -0.018730 -0.034955
4.84551 8.39896 11.71016 -0.009286 0.021407 0.011186
4.14793 7.48145 10.34858 -0.074953 -0.027260 -0.083259
9.28216 8.84214 10.51631 -0.039497 0.006410 0.040600
8.83168 10.09690 9.31976 0.020251 0.004367 0.047775
9.65473 10.56690 10.83801 0.044805 -0.032914 -0.025655
3.21823 10.74398 11.05581 0.035838 -0.030316 0.057427
3.72229 12.37222 11.61900 -0.022984 -0.023253 0.042993
4.04150 11.87068 9.93788 -0.005743 0.017377 0.003320
5.54619 8.89327 9.78245 0.065626 0.100509 0.108388
7.67920 10.04681 11.08821 -0.109407 0.050786 -0.013510
5.27082 11.02568 11.43081 -0.025781 0.053104 -0.024860
-----------------------------------------------------------------------------------
total drift: 0.010833 -0.027751 -0.002174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4544213504 eV
energy without entropy= -116.4660634297 energy(sigma->0) = -116.45830204
d Force = 0.4102733E-02[ 0.290E-02, 0.531E-02] d Energy = 0.4121410E-02-0.187E-04
d Force =-0.4066400E+00[-0.401E+00,-0.412E+00] d Ewald =-0.4066500E+00 0.995E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004121 1 .order -0.004103 -0.005306 -0.002900
(g-gl).g = 0.182E-01 g.g = 0.176E-01 gl.gl = 0.250E-01
g(Force) = 0.176E-01 g(Stress)= 0.000E+00 ortho =-0.275E-04
gamma = 0.72783
trial = 0.30096
opt step = 0.66379 (harmonic = 0.66379) maximal distance =0.01083008
next E = -116.456151 (d E = -0.00585)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1013959E-02 (-0.6113827E-01)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4759208 magnetization -0.0000000
free energy = -0.116455426077E+03 energy without entropy= -0.116467072158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8388571E-03 (-0.1223686E-02)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4766458 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
1.0933
free energy = -0.116456264934E+03 energy without entropy= -0.116467909997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8624447E-04 (-0.5372120E-04)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4762440 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
1.0114 2.0100
free energy = -0.116456178690E+03 energy without entropy= -0.116467823707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1963347E-04 (-0.1535322E-04)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4763919 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
2.3017 1.0436 1.1866
free energy = -0.116456198323E+03 energy without entropy= -0.116467844107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6790044E-05 (-0.3113234E-05)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4763919 magnetization 0.0000000
free energy = -0.116456205113E+03 energy without entropy= -0.116467850923E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8156 2 -58.4910 3 -58.9042 4 -59.4874 5 -59.5577
6 -59.5289 7 -41.9889 8 -42.1181 9 -42.0924 10 -41.7869
11 -41.8234 12 -41.8229 13 -41.8007 14 -41.8709 15 -41.7832
16 -41.8048 17 -41.8353 18 -41.8490 19 -80.2610 20 -80.3164
21 -80.2654
E-fermi : -6.0328 XC(G=0): -0.2635 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4670 1.00000
2 -24.8425 1.00000
3 -24.7308 1.00000
4 -18.8084 1.00000
5 -17.0692 1.00000
6 -16.6530 1.00000
7 -16.4673 1.00000
8 -14.2312 1.00000
9 -12.9194 1.00000
10 -11.7565 1.00000
11 -11.6176 1.00000
12 -11.4543 1.00000
13 -10.8758 1.00000
14 -10.7951 1.00000
15 -10.6810 1.00000
16 -10.4761 1.00000
17 -10.3660 1.00000
18 -10.3086 1.00000
19 -9.6958 1.00000
20 -8.3449 1.00000
21 -7.7006 1.00000
22 -7.5009 1.00000
23 -6.9308 1.00000
24 -6.8805 1.00000
25 -6.7916 1.00000
26 -6.6542 1.00005
27 -6.2011 0.99995
28 -1.7065 -0.00000
29 -0.5007 0.00000
30 -0.1920 0.00000
31 -0.1234 0.00000
32 0.0398 0.00000
33 0.0743 0.00000
34 0.1032 0.00000
35 0.2351 0.00000
36 0.2814 0.00000
37 0.2938 0.00000
38 0.3426 0.00000
39 0.4387 0.00000
40 0.4588 0.00000
41 0.4619 0.00000
42 0.4766 0.00000
43 0.4926 0.00000
44 0.5151 0.00000
45 0.5419 0.00000
46 0.5837 0.00000
47 0.6355 0.00000
48 0.6655 0.00000
49 0.6925 0.00000
50 0.7066 0.00000
51 0.7221 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 -25.4670 1.00000
2 -24.8425 1.00000
3 -24.7308 1.00000
4 -18.8084 1.00000
5 -17.0692 1.00000
6 -16.6530 1.00000
7 -16.4673 1.00000
8 -14.2312 1.00000
9 -12.9194 1.00000
10 -11.7565 1.00000
11 -11.6176 1.00000
12 -11.4543 1.00000
13 -10.8758 1.00000
14 -10.7951 1.00000
15 -10.6810 1.00000
16 -10.4761 1.00000
17 -10.3660 1.00000
18 -10.3086 1.00000
19 -9.6958 1.00000
20 -8.3449 1.00000
21 -7.7006 1.00000
22 -7.5009 1.00000
23 -6.9308 1.00000
24 -6.8805 1.00000
25 -6.7916 1.00000
26 -6.6542 1.00005
27 -6.2011 0.99995
28 -1.7065 -0.00000
29 -0.5007 0.00000
30 -0.1920 0.00000
31 -0.1234 0.00000
32 0.0398 0.00000
33 0.0743 0.00000
34 0.1032 0.00000
35 0.2351 0.00000
36 0.2814 0.00000
37 0.2938 0.00000
38 0.3426 0.00000
39 0.4387 0.00000
40 0.4588 0.00000
41 0.4619 0.00000
42 0.4766 0.00000
43 0.4926 0.00000
44 0.5151 0.00000
45 0.5419 0.00000
46 0.5837 0.00000
47 0.6355 0.00000
48 0.6655 0.00000
49 0.6925 0.00000
50 0.7066 0.00000
51 0.7221 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
19.643 27.414 -0.005 0.009 0.001 -0.010 0.018 0.001
27.414 38.262 -0.007 0.013 0.001 -0.014 0.025 0.002
-0.005 -0.007 4.354 0.002 -0.000 8.124 0.003 -0.001
0.009 0.013 0.002 4.356 0.001 0.003 8.126 0.001
0.001 0.001 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.010 -0.014 8.124 0.003 -0.001 15.165 0.006 -0.001
0.018 0.025 0.003 8.126 0.001 0.006 15.169 0.002
0.001 0.002 -0.001 0.001 8.126 -0.001 0.002 15.170
pseudopotential strength for first ion, spin component: 2
19.643 27.414 -0.005 0.009 0.001 -0.010 0.018 0.001
27.414 38.262 -0.007 0.013 0.001 -0.014 0.025 0.002
-0.005 -0.007 4.354 0.002 -0.000 8.124 0.003 -0.001
0.009 0.013 0.002 4.356 0.001 0.003 8.126 0.001
0.001 0.001 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.010 -0.014 8.124 0.003 -0.001 15.165 0.006 -0.001
0.018 0.025 0.003 8.126 0.001 0.006 15.169 0.002
0.001 0.002 -0.001 0.001 8.126 -0.001 0.002 15.170
total augmentation occupancy for first ion, spin component: 1
11.499 -5.922 -0.678 1.114 -0.154 0.291 -0.469 0.069
-5.922 3.242 0.508 -0.829 0.104 -0.200 0.320 -0.045
-0.678 0.508 5.187 0.521 -0.040 -1.614 -0.268 0.021
1.114 -0.829 0.521 5.162 0.214 -0.267 -1.606 -0.108
-0.154 0.104 -0.040 0.214 5.734 0.021 -0.108 -1.856
0.291 -0.200 -1.614 -0.267 0.021 0.527 0.118 -0.010
-0.469 0.320 -0.268 -1.606 -0.108 0.118 0.521 0.046
0.069 -0.045 0.021 -0.108 -1.856 -0.010 0.046 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 1243.28022 2163.96233 1260.12330 44.06544 -264.18029 -239.27786
Hartree 1799.46419 2772.89251 2012.17538 14.73586 -220.87545 -202.27073
E(xc) -215.71475 -215.53677 -215.56235 0.26951 -0.09917 0.03489
Local -3600.72620 -5509.29506 -3842.66208 -56.91914 483.98400 440.23393
n-local -87.45006 -93.85991 -95.48866 -1.52185 -1.88619 -2.04401
augment 13.53907 15.50477 15.42086 0.31796 0.45249 0.47349
Kinetic 843.66937 861.93655 862.37631 -1.16212 2.56698 2.67100
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9940182 -3.4514222 -2.6730963 -0.2143461 -0.0376232 -0.1792999
in kB -0.3997457 -0.4608159 -0.3568979 -0.0286184 -0.0050232 -0.0239392
external PRESSURE = -0.4058198 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.173E+02 -.224E+02 0.426E+02 0.169E+02 0.239E+02 -.452E+02 0.332E+00 -.152E+01 0.228E+01 -.119E-03 -.700E-02 0.479E-02
0.150E+02 -.101E+02 0.152E+03 -.156E+02 0.760E+01 -.150E+03 0.830E+00 0.277E+01 -.182E+01 0.993E-04 -.660E-02 0.734E-03
-.694E+02 -.193E+03 0.738E+02 0.695E+02 0.193E+03 -.740E+02 -.248E+00 -.544E+00 0.135E+00 0.250E-02 0.309E-02 -.171E-02
0.943E+02 0.207E+03 -.815E+02 -.965E+02 -.212E+03 0.855E+02 0.216E+01 0.455E+01 -.408E+01 0.185E-02 -.337E-02 0.162E-02
-.236E+03 0.417E+02 0.383E+02 0.242E+03 -.425E+02 -.413E+02 -.603E+01 0.806E+00 0.306E+01 0.479E-03 -.557E-02 0.481E-02
0.219E+03 -.109E+03 -.138E+02 -.225E+03 0.111E+03 0.121E+02 0.585E+01 -.241E+01 0.170E+01 -.955E-03 -.288E-02 0.766E-02
0.186E+02 0.118E+02 0.834E+02 -.203E+02 -.136E+02 -.885E+02 0.170E+01 0.185E+01 0.502E+01 0.771E-05 -.114E-02 -.196E-03
-.132E+02 -.573E+02 0.570E+02 0.137E+02 0.608E+02 -.616E+02 -.522E+00 -.346E+01 0.450E+01 0.461E-03 0.517E-03 -.142E-03
-.314E+02 -.587E+02 -.374E+02 0.332E+02 0.608E+02 0.424E+02 -.180E+01 -.213E+01 -.498E+01 0.611E-03 0.314E-03 0.101E-02
-.303E+02 0.784E+02 -.183E+02 0.342E+02 -.826E+02 0.191E+02 -.379E+01 0.410E+01 -.825E+00 -.203E-03 0.160E-03 0.236E-03
0.318E+02 0.152E+02 -.732E+02 -.330E+02 -.129E+02 0.782E+02 0.117E+01 -.230E+01 -.500E+01 0.615E-03 -.356E-03 0.328E-03
0.681E+02 0.547E+02 0.157E+02 -.730E+02 -.571E+02 -.178E+02 0.476E+01 0.236E+01 0.199E+01 0.832E-03 -.372E-03 0.490E-03
-.551E+02 0.670E+02 -.438E+01 0.570E+02 -.723E+02 0.503E+01 -.187E+01 0.525E+01 -.615E+00 -.348E-03 -.400E-03 0.839E-03
-.406E+02 -.243E+01 0.689E+02 0.403E+02 0.358E+01 -.744E+02 0.353E+00 -.114E+01 0.548E+01 0.862E-04 -.113E-02 0.739E-03
-.767E+02 -.353E+02 -.249E+02 0.804E+02 0.388E+02 0.271E+02 -.376E+01 -.351E+01 -.225E+01 0.159E-03 -.801E-03 0.101E-02
0.813E+02 0.275E+02 -.101E+02 -.852E+02 -.315E+02 0.105E+02 0.396E+01 0.391E+01 -.364E+00 0.398E-03 -.253E-03 0.110E-02
0.444E+02 -.647E+02 -.426E+02 -.459E+02 0.691E+02 0.460E+02 0.145E+01 -.441E+01 -.328E+01 0.432E-04 -.109E-02 0.829E-03
0.403E+02 -.416E+02 0.570E+02 -.402E+02 0.434E+02 -.623E+02 -.138E+00 -.183E+01 0.528E+01 -.410E-03 -.704E-03 0.132E-02
0.659E+02 0.161E+03 0.220E+03 -.672E+02 -.163E+03 -.255E+03 0.132E+01 0.168E+01 0.355E+02 0.136E-02 -.157E-02 0.101E-01
-.142E+03 0.264E+02 -.217E+03 0.138E+03 -.265E+02 0.252E+03 0.414E+01 0.122E+00 -.345E+02 -.412E-02 -.106E-01 0.107E-03
0.374E+02 -.995E+02 -.259E+03 -.231E+02 0.102E+03 0.293E+03 -.142E+02 -.242E+01 -.338E+02 -.268E-02 -.132E-02 0.377E-02
-----------------------------------------------------------------------------------------------
0.440E+01 -.174E+01 0.266E+02 -.426E-13 -.568E-13 0.568E-13 -.439E+01 0.175E+01 -.266E+02 0.670E-03 -.411E-01 0.394E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24752 10.30097 10.31327 -0.020154 -0.047509 -0.272535
6.45100 11.37671 8.80451 0.200107 0.308800 0.096168
6.97927 12.61440 8.90281 -0.187207 -0.364963 -0.082582
5.06981 7.93377 10.73332 -0.037735 0.012778 -0.001270
8.91876 9.87427 10.40014 0.056836 0.024122 0.070075
3.99880 11.52121 10.98756 -0.003862 -0.002213 0.040454
6.12153 11.02064 7.82314 -0.004486 0.015999 -0.043898
7.08160 13.27945 8.04177 0.018464 0.013115 -0.066236
7.32457 13.02084 9.85843 -0.008405 -0.008218 0.022528
5.81127 7.13864 10.89056 0.117551 -0.048531 -0.027463
4.84481 8.39621 11.70766 -0.016293 0.020948 0.042619
4.14957 7.48017 10.34534 -0.082474 -0.031296 -0.089896
9.28168 8.84164 10.52166 -0.042612 -0.018871 0.031659
8.83424 10.09533 9.32314 0.022387 0.005143 0.012677
9.65692 10.56310 10.84139 0.012025 -0.031878 -0.027551
3.22091 10.74349 11.06173 0.023295 -0.036129 0.054099
3.71835 12.37079 11.62360 -0.013258 0.018622 0.076631
4.03697 11.87194 9.94250 -0.009074 0.028901 -0.005103
5.54547 8.89637 9.78474 0.038200 0.038733 0.069057
7.67796 10.04591 11.08514 -0.102304 0.057856 0.062228
5.27078 11.02949 11.42857 0.038998 0.044588 0.038338
-----------------------------------------------------------------------------------
total drift: 0.009672 -0.029324 -0.002555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4562051133 eV
energy without entropy= -116.4678509225 energy(sigma->0) = -116.46008705
d Force = 0.1784120E-02[ 0.722E-04, 0.350E-02] d Energy = 0.1783763E-02 0.358E-06
d Force =-0.4752938E+00[-0.467E+00,-0.483E+00] d Ewald =-0.4753112E+00 0.174E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2947759E-02 (-0.3013118E-01)
number of electron 53.9999958 magnetization 0.0000000
augmentation part 2.4776109 magnetization 0.0000000
free energy = -0.116459146082E+03 energy without entropy= -0.116470802253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4575976E-03 (-0.6131786E-03)
number of electron 53.9999958 magnetization 0.0000000
augmentation part 2.4780355 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0660
1.0660
free energy = -0.116459603680E+03 energy without entropy= -0.116471260488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3391106E-04 (-0.1914783E-04)
number of electron 53.9999958 magnetization 0.0000000
augmentation part 2.4778252 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
0.9892 2.2229
free energy = -0.116459569769E+03 energy without entropy= -0.116471226553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1146310E-04 (-0.9348315E-05)
number of electron 53.9999958 magnetization 0.0000000
augmentation part 2.4778851 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
2.2966 1.0378 1.0378
free energy = -0.116459581232E+03 energy without entropy= -0.116471238965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4147636E-05 (-0.2437115E-05)
number of electron 53.9999958 magnetization 0.0000000
augmentation part 2.4778851 magnetization 0.0000000
free energy = -0.116459585379E+03 energy without entropy= -0.116471243637E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8128 2 -58.4859 3 -58.8992 4 -59.4998 5 -59.5568
6 -59.5210 7 -41.9604 8 -42.1051 9 -42.0661 10 -41.7930
11 -41.8319 12 -41.8274 13 -41.8025 14 -41.8713 15 -41.7851
16 -41.7955 17 -41.8351 18 -41.8374 19 -80.2767 20 -80.3141
21 -80.2562
E-fermi : -6.0346 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 -25.4753 1.00000
2 -24.8450 1.00000
3 -24.7438 1.00000
4 -18.8143 1.00000
5 -17.0733 1.00000
6 -16.6633 1.00000
7 -16.4640 1.00000
8 -14.2167 1.00000
9 -12.9192 1.00000
10 -11.7676 1.00000
11 -11.6184 1.00000
12 -11.4499 1.00000
13 -10.8793 1.00000
14 -10.8018 1.00000
15 -10.6817 1.00000
16 -10.4817 1.00000
17 -10.3700 1.00000
18 -10.3129 1.00000
19 -9.6922 1.00000
20 -8.3334 1.00000
21 -7.7031 1.00000
22 -7.5016 1.00000
23 -6.9349 1.00000
24 -6.8742 1.00000
25 -6.7952 1.00000
26 -6.6476 1.00006
27 -6.2030 0.99993
28 -1.6906 -0.00000
29 -0.5018 0.00000
30 -0.1950 0.00000
31 -0.1226 0.00000
32 0.0422 0.00000
33 0.0737 0.00000
34 0.1073 0.00000
35 0.2385 0.00000
36 0.2809 0.00000
37 0.2911 0.00000
38 0.3415 0.00000
39 0.4400 0.00000
40 0.4598 0.00000
41 0.4628 0.00000
42 0.4720 0.00000
43 0.4925 0.00000
44 0.5153 0.00000
45 0.5430 0.00000
46 0.5852 0.00000
47 0.6368 0.00000
48 0.6641 0.00000
49 0.6968 0.00000
50 0.7083 0.00000
51 0.7207 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 -25.4753 1.00000
2 -24.8450 1.00000
3 -24.7438 1.00000
4 -18.8143 1.00000
5 -17.0733 1.00000
6 -16.6633 1.00000
7 -16.4640 1.00000
8 -14.2167 1.00000
9 -12.9192 1.00000
10 -11.7676 1.00000
11 -11.6184 1.00000
12 -11.4499 1.00000
13 -10.8793 1.00000
14 -10.8018 1.00000
15 -10.6817 1.00000
16 -10.4817 1.00000
17 -10.3700 1.00000
18 -10.3129 1.00000
19 -9.6922 1.00000
20 -8.3334 1.00000
21 -7.7031 1.00000
22 -7.5016 1.00000
23 -6.9349 1.00000
24 -6.8742 1.00000
25 -6.7952 1.00000
26 -6.6476 1.00006
27 -6.2030 0.99993
28 -1.6906 -0.00000
29 -0.5018 0.00000
30 -0.1950 0.00000
31 -0.1226 0.00000
32 0.0422 0.00000
33 0.0737 0.00000
34 0.1073 0.00000
35 0.2385 0.00000
36 0.2809 0.00000
37 0.2911 0.00000
38 0.3415 0.00000
39 0.4400 0.00000
40 0.4598 0.00000
41 0.4628 0.00000
42 0.4720 0.00000
43 0.4925 0.00000
44 0.5153 0.00000
45 0.5430 0.00000
46 0.5852 0.00000
47 0.6368 0.00000
48 0.6641 0.00000
49 0.6968 0.00000
50 0.7083 0.00000
51 0.7207 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
19.643 27.414 -0.005 0.009 0.001 -0.010 0.018 0.001
27.414 38.262 -0.008 0.013 0.001 -0.014 0.024 0.001
-0.005 -0.008 4.355 0.002 -0.000 8.124 0.003 -0.001
0.009 0.013 0.002 4.356 0.001 0.003 8.126 0.001
0.001 0.001 -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
0.018 0.024 0.003 8.126 0.001 0.006 15.169 0.003
0.001 0.001 -0.001 0.001 8.127 -0.001 0.003 15.170
pseudopotential strength for first ion, spin component: 2
19.643 27.414 -0.005 0.009 0.001 -0.010 0.018 0.001
27.414 38.262 -0.008 0.013 0.001 -0.014 0.024 0.001
-0.005 -0.008 4.355 0.002 -0.000 8.124 0.003 -0.001
0.009 0.013 0.002 4.356 0.001 0.003 8.126 0.001
0.001 0.001 -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
0.018 0.024 0.003 8.126 0.001 0.006 15.169 0.003
0.001 0.001 -0.001 0.001 8.127 -0.001 0.003 15.170
total augmentation occupancy for first ion, spin component: 1
11.538 -5.946 -0.716 1.099 -0.153 0.306 -0.463 0.069
-5.946 3.255 0.531 -0.820 0.104 -0.209 0.317 -0.045
-0.716 0.531 5.223 0.525 -0.021 -1.628 -0.270 0.014
1.099 -0.820 0.525 5.160 0.228 -0.269 -1.606 -0.114
-0.153 0.104 -0.021 0.228 5.745 0.014 -0.114 -1.861
0.306 -0.209 -1.628 -0.269 0.014 0.532 0.118 -0.007
-0.463 0.317 -0.270 -1.606 -0.114 0.118 0.521 0.048
0.069 -0.045 0.014 -0.114 -1.861 -0.007 0.048 0.630
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 1244.10402 2165.71315 1258.23876 43.87082 -264.22565 -239.55585
Hartree 1799.86136 2773.41881 2011.85322 14.21362 -220.86391 -202.60892
E(xc) -215.73157 -215.55628 -215.58403 0.26745 -0.09993 0.03310
Local -3601.84965 -5511.32115 -3840.77922 -56.13556 484.01472 440.84458
n-local -87.47519 -93.81247 -95.55432 -1.47251 -1.89011 -2.02398
augment 13.54021 15.50238 15.44523 0.31560 0.45128 0.47289
Kinetic 843.66752 861.88435 862.70344 -1.17409 2.61945 2.72002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9391492 -3.2270486 -2.7327720 -0.1146567 0.0058680 -0.1181736
in kB -0.3924199 -0.4308587 -0.3648654 -0.0153084 0.0007835 -0.0157779
external PRESSURE = -0.3960480 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.171E+02 -.229E+02 0.428E+02 0.168E+02 0.243E+02 -.453E+02 0.312E+00 -.137E+01 0.232E+01 0.927E-03 -.646E-02 0.178E-02
0.149E+02 -.956E+01 0.152E+03 -.156E+02 0.699E+01 -.150E+03 0.772E+00 0.272E+01 -.190E+01 0.322E-02 -.156E-02 -.146E-03
-.692E+02 -.193E+03 0.741E+02 0.693E+02 0.193E+03 -.743E+02 -.189E+00 -.484E+00 0.169E+00 -.472E-04 -.448E-02 -.356E-02
0.944E+02 0.208E+03 -.812E+02 -.966E+02 -.212E+03 0.853E+02 0.217E+01 0.459E+01 -.409E+01 0.732E-03 -.470E-02 0.100E-02
-.236E+03 0.417E+02 0.378E+02 0.242E+03 -.425E+02 -.408E+02 -.604E+01 0.809E+00 0.304E+01 0.351E-03 -.491E-02 0.304E-02
0.220E+03 -.109E+03 -.141E+02 -.226E+03 0.111E+03 0.125E+02 0.584E+01 -.242E+01 0.166E+01 0.502E-03 -.418E-02 0.528E-02
0.186E+02 0.118E+02 0.833E+02 -.202E+02 -.136E+02 -.883E+02 0.168E+01 0.184E+01 0.499E+01 0.407E-03 -.806E-03 0.253E-04
-.133E+02 -.572E+02 0.570E+02 0.138E+02 0.607E+02 -.615E+02 -.539E+00 -.345E+01 0.448E+01 0.241E-03 -.361E-03 -.260E-03
-.314E+02 -.587E+02 -.372E+02 0.332E+02 0.608E+02 0.421E+02 -.179E+01 -.213E+01 -.495E+01 0.435E-03 -.375E-03 0.144E-03
-.304E+02 0.784E+02 -.182E+02 0.343E+02 -.826E+02 0.189E+02 -.380E+01 0.409E+01 -.817E+00 0.294E-03 -.806E-03 0.103E-03
0.319E+02 0.153E+02 -.732E+02 -.331E+02 -.130E+02 0.783E+02 0.118E+01 -.230E+01 -.500E+01 0.228E-03 -.566E-03 0.621E-03
0.681E+02 0.547E+02 0.158E+02 -.729E+02 -.571E+02 -.179E+02 0.476E+01 0.236E+01 0.200E+01 -.135E-04 -.957E-03 -.144E-04
-.551E+02 0.671E+02 -.452E+01 0.569E+02 -.724E+02 0.517E+01 -.187E+01 0.526E+01 -.624E+00 -.296E-03 -.474E-03 0.407E-03
-.407E+02 -.244E+01 0.689E+02 0.404E+02 0.358E+01 -.744E+02 0.344E+00 -.114E+01 0.548E+01 -.567E-04 -.988E-03 0.229E-03
-.767E+02 -.352E+02 -.249E+02 0.805E+02 0.387E+02 0.271E+02 -.377E+01 -.350E+01 -.225E+01 0.169E-03 -.902E-03 0.464E-03
0.812E+02 0.276E+02 -.102E+02 -.851E+02 -.316E+02 0.106E+02 0.395E+01 0.391E+01 -.369E+00 0.470E-03 -.679E-03 0.634E-03
0.445E+02 -.646E+02 -.427E+02 -.460E+02 0.690E+02 0.461E+02 0.147E+01 -.441E+01 -.329E+01 0.816E-04 -.109E-02 0.494E-03
0.405E+02 -.415E+02 0.570E+02 -.404E+02 0.434E+02 -.623E+02 -.124E+00 -.182E+01 0.528E+01 -.155E-04 -.886E-03 0.563E-03
0.664E+02 0.161E+03 0.219E+03 -.677E+02 -.163E+03 -.255E+03 0.136E+01 0.168E+01 0.354E+02 0.398E-02 0.129E-02 0.527E-02
-.142E+03 0.263E+02 -.217E+03 0.138E+03 -.264E+02 0.252E+03 0.423E+01 0.106E+00 -.345E+02 -.500E-02 -.990E-02 -.143E-02
0.367E+02 -.998E+02 -.258E+03 -.222E+02 0.102E+03 0.292E+03 -.144E+02 -.244E+01 -.337E+02 -.271E-02 -.200E-02 0.135E-02
-----------------------------------------------------------------------------------------------
0.452E+01 -.190E+01 0.266E+02 -.711E-14 -.284E-13 0.000E+00 -.451E+01 0.192E+01 -.266E+02 0.389E-02 -.458E-01 0.160E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24695 10.30062 10.31162 -0.014930 0.050867 -0.216237
6.45264 11.37765 8.80431 0.099858 0.153718 -0.026135
6.97752 12.61390 8.89895 -0.083955 -0.185674 -0.020796
5.06990 7.93317 10.73202 -0.038249 0.007994 -0.002310
8.91872 9.87347 10.40237 0.050058 0.019606 0.058334
3.99886 11.52232 10.99097 -0.031735 -0.021433 -0.006282
6.12212 11.02016 7.82076 0.020887 0.034264 0.030274
7.08293 13.27987 8.03740 0.002440 -0.019856 -0.043140
7.32423 13.02299 9.85509 -0.029092 -0.027649 -0.023776
5.81304 7.13886 10.88781 0.105673 -0.040907 -0.026830
4.84422 8.39460 11.70640 -0.019679 0.014318 0.051909
4.14994 7.47909 10.34249 -0.065378 -0.022803 -0.085191
9.28101 8.84115 10.52539 -0.044121 -0.032568 0.027978
8.83609 10.09436 9.32543 0.026012 0.002932 0.003539
9.65845 10.56037 10.84336 0.004237 -0.015911 -0.014272
3.22285 10.74287 11.06602 0.014632 -0.038003 0.050970
3.71569 12.37002 11.62722 -0.006039 0.037781 0.091340
4.03396 11.87301 9.94545 -0.014468 0.032740 0.002058
5.54532 8.89871 9.78681 0.000345 -0.030556 0.019499
7.67629 10.04582 11.08367 -0.070300 0.057399 0.086045
5.27107 11.03233 11.42743 0.093803 0.023740 0.043025
-----------------------------------------------------------------------------------
total drift: 0.008736 -0.027491 -0.003150
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4595853793 eV
energy without entropy= -116.4712436367 energy(sigma->0) = -116.46347147
d Force = 0.3376185E-02[ 0.250E-02, 0.426E-02] d Energy = 0.3380266E-02-0.408E-05
d Force =-0.6900849E+00[-0.684E+00,-0.696E+00] d Ewald =-0.6900895E+00 0.456E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003380 1 .order -0.003376 -0.004256 -0.002497
(g-gl).g = 0.238E-01 g.g = 0.241E-01 gl.gl = 0.176E-01
g(Force) = 0.241E-01 g(Stress)= 0.000E+00 ortho = 0.199E-03
gamma = 1.34698
trial = 0.17450
opt step = 0.42221 (harmonic = 0.42221) maximal distance =0.01038066
next E = -116.461353 (d E = -0.00515)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8988531E-03 (-0.6071189E-01)
number of electron 53.9999949 magnetization 0.0000000
augmentation part 2.4795913 magnetization 0.0000000
free energy = -0.116460480085E+03 energy without entropy= -0.116472156976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9307053E-03 (-0.1245291E-02)
number of electron 53.9999950 magnetization 0.0000000
augmentation part 2.4802312 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
1.0708
free energy = -0.116461410790E+03 energy without entropy= -0.116473088492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.9107110E-04 (-0.3392804E-04)
number of electron 53.9999950 magnetization 0.0000000
augmentation part 2.4799368 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
1.0057 2.1753
free energy = -0.116461319719E+03 energy without entropy= -0.116472997224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1618881E-04 (-0.1941794E-04)
number of electron 53.9999950 magnetization 0.0000000
augmentation part 2.4799901 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
2.3058 1.0882 1.0882
free energy = -0.116461335908E+03 energy without entropy= -0.116473015138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5182592E-05 (-0.4824947E-05)
number of electron 53.9999950 magnetization 0.0000000
augmentation part 2.4799901 magnetization -0.0000000
free energy = -0.116461341090E+03 energy without entropy= -0.116473021336E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8090 2 -58.4804 3 -58.8936 4 -59.5162 5 -59.5560
6 -59.5094 7 -41.9213 8 -42.0875 9 -42.0301 10 -41.8013
11 -41.8441 12 -41.8336 13 -41.8051 14 -41.8724 15 -41.7880
16 -41.7820 17 -41.8340 18 -41.8210 19 -80.2986 20 -80.3123
21 -80.2439
E-fermi : -6.0367 XC(G=0): -0.2655 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4877 1.00000
2 -24.8496 1.00000
3 -24.7605 1.00000
4 -18.8245 1.00000
5 -17.0796 1.00000
6 -16.6775 1.00000
7 -16.4591 1.00000
8 -14.1970 1.00000
9 -12.9192 1.00000
10 -11.7835 1.00000
11 -11.6197 1.00000
12 -11.4443 1.00000
13 -10.8846 1.00000
14 -10.8113 1.00000
15 -10.6828 1.00000
16 -10.4891 1.00000
17 -10.3750 1.00000
18 -10.3188 1.00000
19 -9.6887 1.00000
20 -8.3170 1.00000
21 -7.7067 1.00000
22 -7.5033 1.00000
23 -6.9429 1.00000
24 -6.8654 1.00000
25 -6.8001 1.00000
26 -6.6381 1.00009
27 -6.2050 0.99991
28 -1.6692 -0.00000
29 -0.5036 0.00000
30 -0.1990 0.00000
31 -0.1226 0.00000
32 0.0423 0.00000
33 0.0735 0.00000
34 0.1079 0.00000
35 0.2394 0.00000
36 0.2765 0.00000
37 0.2869 0.00000
38 0.3381 0.00000
39 0.4386 0.00000
40 0.4572 0.00000
41 0.4610 0.00000
42 0.4676 0.00000
43 0.4918 0.00000
44 0.5127 0.00000
45 0.5408 0.00000
46 0.5831 0.00000
47 0.6351 0.00000
48 0.6540 0.00000
49 0.6953 0.00000
50 0.7069 0.00000
51 0.7192 0.00000
52 0.7881 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4877 1.00000
2 -24.8496 1.00000
3 -24.7605 1.00000
4 -18.8245 1.00000
5 -17.0796 1.00000
6 -16.6775 1.00000
7 -16.4591 1.00000
8 -14.1970 1.00000
9 -12.9192 1.00000
10 -11.7835 1.00000
11 -11.6197 1.00000
12 -11.4443 1.00000
13 -10.8846 1.00000
14 -10.8113 1.00000
15 -10.6828 1.00000
16 -10.4891 1.00000
17 -10.3750 1.00000
18 -10.3188 1.00000
19 -9.6887 1.00000
20 -8.3170 1.00000
21 -7.7067 1.00000
22 -7.5033 1.00000
23 -6.9429 1.00000
24 -6.8654 1.00000
25 -6.8001 1.00000
26 -6.6381 1.00009
27 -6.2050 0.99991
28 -1.6692 -0.00000
29 -0.5036 0.00000
30 -0.1990 0.00000
31 -0.1226 0.00000
32 0.0423 0.00000
33 0.0735 0.00000
34 0.1079 0.00000
35 0.2394 0.00000
36 0.2765 0.00000
37 0.2869 0.00000
38 0.3381 0.00000
39 0.4386 0.00000
40 0.4572 0.00000
41 0.4610 0.00000
42 0.4676 0.00000
43 0.4917 0.00000
44 0.5127 0.00000
45 0.5408 0.00000
46 0.5831 0.00000
47 0.6351 0.00000
48 0.6540 0.00000
49 0.6953 0.00000
50 0.7069 0.00000
51 0.7192 0.00000
52 0.7881 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.009 0.000 -0.011 0.017 0.001
27.414 38.262 -0.008 0.013 0.001 -0.015 0.024 0.001
-0.006 -0.008 4.355 0.002 -0.000 8.124 0.003 -0.000
0.009 0.013 0.002 4.356 0.001 0.003 8.126 0.002
0.000 0.001 -0.000 0.001 4.356 -0.000 0.002 8.127
-0.011 -0.015 8.124 0.003 -0.000 15.166 0.006 -0.001
0.017 0.024 0.003 8.126 0.002 0.006 15.170 0.003
0.001 0.001 -0.000 0.002 8.127 -0.001 0.003 15.171
pseudopotential strength for first ion, spin component: 2
19.643 27.414 -0.006 0.009 0.000 -0.011 0.017 0.001
27.414 38.262 -0.008 0.013 0.001 -0.015 0.024 0.001
-0.006 -0.008 4.355 0.002 -0.000 8.124 0.003 -0.000
0.009 0.013 0.002 4.356 0.001 0.003 8.126 0.002
0.000 0.001 -0.000 0.001 4.356 -0.000 0.002 8.127
-0.011 -0.015 8.124 0.003 -0.000 15.166 0.006 -0.001
0.017 0.024 0.003 8.126 0.002 0.006 15.170 0.003
0.001 0.001 -0.000 0.002 8.127 -0.001 0.003 15.171
total augmentation occupancy for first ion, spin component: 1
11.593 -5.979 -0.771 1.079 -0.151 0.328 -0.455 0.068
-5.979 3.274 0.564 -0.807 0.103 -0.222 0.312 -0.044
-0.771 0.564 5.275 0.530 0.006 -1.647 -0.272 0.003
1.079 -0.807 0.530 5.157 0.250 -0.272 -1.606 -0.122
-0.151 0.103 0.006 0.250 5.761 0.003 -0.122 -1.867
0.328 -0.222 -1.647 -0.272 0.003 0.539 0.119 -0.003
-0.455 0.312 -0.272 -1.606 -0.122 0.119 0.521 0.051
0.068 -0.044 0.003 -0.122 -1.867 -0.003 0.051 0.632
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 1245.25860 2168.19096 1255.56673 43.59760 -264.29404 -239.95171
Hartree 1800.41411 2774.15933 2011.40476 13.47540 -220.84946 -203.08802
E(xc) -215.75457 -215.58316 -215.61389 0.26445 -0.10102 0.03054
Local -3603.41538 -5514.18142 -3838.11415 -55.03126 484.06336 441.71156
n-local -87.51282 -93.75158 -95.65549 -1.40182 -1.89815 -1.99503
augment 13.54213 15.49973 15.48041 0.31231 0.44949 0.47204
Kinetic 843.66764 861.81515 863.17083 -1.19259 2.69402 2.78914
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8561352 -2.9068469 -2.8166594 0.0240860 0.0641990 -0.0314740
in kB -0.3813363 -0.3881070 -0.3760656 0.0032158 0.0085715 -0.0042022
external PRESSURE = -0.3818363 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.169E+02 -.236E+02 0.430E+02 0.166E+02 0.249E+02 -.455E+02 0.288E+00 -.116E+01 0.239E+01 0.132E-02 -.850E-02 0.162E-02
0.148E+02 -.885E+01 0.152E+03 -.155E+02 0.612E+01 -.150E+03 0.689E+00 0.266E+01 -.201E+01 0.404E-02 -.240E-02 -.121E-02
-.689E+02 -.194E+03 0.746E+02 0.691E+02 0.194E+03 -.748E+02 -.105E+00 -.395E+00 0.211E+00 0.176E-03 -.539E-02 -.564E-02
0.945E+02 0.208E+03 -.808E+02 -.967E+02 -.213E+03 0.849E+02 0.218E+01 0.463E+01 -.411E+01 0.650E-03 -.719E-02 0.699E-03
-.236E+03 0.417E+02 0.372E+02 0.243E+03 -.425E+02 -.402E+02 -.604E+01 0.814E+00 0.302E+01 0.286E-03 -.663E-02 0.348E-02
0.220E+03 -.109E+03 -.147E+02 -.226E+03 0.111E+03 0.130E+02 0.582E+01 -.243E+01 0.161E+01 0.127E-02 -.600E-02 0.631E-02
0.185E+02 0.118E+02 0.831E+02 -.201E+02 -.136E+02 -.879E+02 0.167E+01 0.182E+01 0.493E+01 0.488E-03 -.118E-02 -.186E-03
-.135E+02 -.571E+02 0.569E+02 0.140E+02 0.605E+02 -.614E+02 -.563E+00 -.344E+01 0.445E+01 0.343E-03 -.496E-03 -.437E-03
-.314E+02 -.587E+02 -.370E+02 0.332E+02 0.608E+02 0.418E+02 -.179E+01 -.212E+01 -.490E+01 0.610E-03 -.453E-03 -.158E-03
-.304E+02 0.784E+02 -.180E+02 0.343E+02 -.825E+02 0.188E+02 -.380E+01 0.408E+01 -.805E+00 0.318E-03 -.115E-02 -.721E-04
0.320E+02 0.153E+02 -.732E+02 -.332E+02 -.130E+02 0.783E+02 0.118E+01 -.230E+01 -.501E+01 0.234E-03 -.946E-03 0.584E-03
0.679E+02 0.547E+02 0.160E+02 -.727E+02 -.571E+02 -.180E+02 0.474E+01 0.236E+01 0.200E+01 -.136E-05 -.136E-02 -.188E-03
-.551E+02 0.671E+02 -.472E+01 0.569E+02 -.724E+02 0.538E+01 -.187E+01 0.526E+01 -.637E+00 -.385E-03 -.693E-03 0.376E-03
-.409E+02 -.244E+01 0.689E+02 0.406E+02 0.358E+01 -.744E+02 0.333E+00 -.114E+01 0.548E+01 -.826E-04 -.131E-02 0.755E-04
-.768E+02 -.351E+02 -.250E+02 0.806E+02 0.386E+02 0.272E+02 -.379E+01 -.348E+01 -.225E+01 0.290E-03 -.121E-02 0.440E-03
0.811E+02 0.278E+02 -.104E+02 -.851E+02 -.318E+02 0.108E+02 0.393E+01 0.393E+01 -.376E+00 0.637E-03 -.105E-02 0.646E-03
0.447E+02 -.644E+02 -.428E+02 -.462E+02 0.689E+02 0.462E+02 0.150E+01 -.440E+01 -.330E+01 0.910E-04 -.142E-02 0.497E-03
0.407E+02 -.415E+02 0.569E+02 -.406E+02 0.434E+02 -.622E+02 -.103E+00 -.182E+01 0.527E+01 0.542E-04 -.120E-02 0.429E-03
0.670E+02 0.161E+03 0.219E+03 -.685E+02 -.163E+03 -.254E+03 0.143E+01 0.168E+01 0.353E+02 0.503E-02 0.124E-02 0.582E-02
-.142E+03 0.262E+02 -.217E+03 0.138E+03 -.262E+02 0.251E+03 0.435E+01 0.847E-01 -.343E+02 -.636E-02 -.137E-01 -.361E-02
0.358E+02 -.100E+03 -.258E+03 -.209E+02 0.103E+03 0.291E+03 -.147E+02 -.246E+01 -.336E+02 -.361E-02 -.308E-02 -.925E-04
-----------------------------------------------------------------------------------------------
0.468E+01 -.213E+01 0.266E+02 -.355E-13 0.568E-13 -.568E-13 -.467E+01 0.217E+01 -.266E+02 0.540E-02 -.641E-01 0.938E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24613 10.30012 10.30926 -0.003603 0.193604 -0.136691
6.45497 11.37899 8.80401 -0.041034 -0.066233 -0.197016
6.97503 12.61320 8.89347 0.062002 0.072130 0.059905
5.07004 7.93233 10.73018 -0.040238 -0.001369 -0.004020
8.91867 9.87235 10.40554 0.042415 0.013687 0.043403
3.99894 11.52390 10.99581 -0.073266 -0.047846 -0.069797
6.12296 11.01947 7.81739 0.056301 0.059623 0.133757
7.08481 13.28046 8.03120 -0.020829 -0.067073 -0.009919
7.32376 13.02604 9.85036 -0.058720 -0.055461 -0.088410
5.81555 7.13917 10.88391 0.089357 -0.030803 -0.025435
4.84339 8.39231 11.70461 -0.024570 0.005161 0.065951
4.15046 7.47754 10.33845 -0.042170 -0.010992 -0.078584
9.28006 8.84047 10.53069 -0.046233 -0.052001 0.023024
8.83872 10.09298 9.32869 0.031119 -0.000278 -0.009169
9.66061 10.55650 10.84614 -0.007164 0.006670 0.004616
3.22559 10.74199 11.07211 0.002312 -0.040610 0.046608
3.71191 12.36892 11.63236 0.004324 0.064871 0.112259
4.02968 11.87452 9.94964 -0.022071 0.037977 0.012513
5.54511 8.90203 9.78974 -0.054919 -0.131395 -0.051887
7.67392 10.04568 11.08160 -0.024029 0.056960 0.118372
5.27150 11.03637 11.42583 0.171017 -0.006622 0.050521
-----------------------------------------------------------------------------------
total drift: 0.009050 -0.025386 -0.009138
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4613410903 eV
energy without entropy= -116.4730213361 energy(sigma->0) = -116.46523451
d Force = 0.1792501E-02[ 0.406E-04, 0.354E-02] d Energy = 0.1755711E-02 0.368E-04
d Force =-0.9603004E+00[-0.949E+00,-0.972E+00] d Ewald =-0.9603133E+00 0.129E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2669327E-02 (-0.1850568E-01)
number of electron 53.9999948 magnetization 0.0000000
augmentation part 2.4798940 magnetization 0.0000000
free energy = -0.116464005235E+03 energy without entropy= -0.116475683623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2335421E-03 (-0.3433710E-03)
number of electron 53.9999948 magnetization 0.0000000
augmentation part 2.4796483 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
1.1780
free energy = -0.116464238777E+03 energy without entropy= -0.116475916140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8823544E-05 (-0.1362366E-04)
number of electron 53.9999948 magnetization 0.0000000
augmentation part 2.4796469 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
0.9681 2.1677
free energy = -0.116464229953E+03 energy without entropy= -0.116475906828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2438749E-04 (-0.5292905E-05)
number of electron 53.9999948 magnetization 0.0000000
augmentation part 2.4796857 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
2.3423 1.0173 1.0173
free energy = -0.116464254341E+03 energy without entropy= -0.116475931856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7358727E-05 (-0.1072252E-05)
number of electron 53.9999948 magnetization 0.0000000
augmentation part 2.4796857 magnetization 0.0000000
free energy = -0.116464261700E+03 energy without entropy= -0.116475939266E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8068 2 -58.4824 3 -58.8977 4 -59.5190 5 -59.5534
6 -59.5109 7 -41.9382 8 -42.0844 9 -42.0380 10 -41.7892
11 -41.8393 12 -41.8287 13 -41.8031 14 -41.8684 15 -41.7946
16 -41.7869 17 -41.8224 18 -41.8248 19 -80.2976 20 -80.3026
21 -80.2374
E-fermi : -6.0323 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 -25.4800 1.00000
2 -24.8365 1.00000
3 -24.7553 1.00000
4 -18.8326 1.00000
5 -17.0769 1.00000
6 -16.6723 1.00000
7 -16.4563 1.00000
8 -14.2034 1.00000
9 -12.9175 1.00000
10 -11.7828 1.00000
11 -11.6093 1.00000
12 -11.4454 1.00000
13 -10.8831 1.00000
14 -10.8096 1.00000
15 -10.6773 1.00000
16 -10.4859 1.00000
17 -10.3733 1.00000
18 -10.3106 1.00000
19 -9.6988 1.00000
20 -8.3187 1.00000
21 -7.7042 1.00000
22 -7.5007 1.00000
23 -6.9479 1.00000
24 -6.8644 1.00000
25 -6.7963 1.00000
26 -6.6349 1.00009
27 -6.2006 0.99991
28 -1.6740 -0.00000
29 -0.5047 0.00000
30 -0.2003 0.00000
31 -0.1227 0.00000
32 0.0435 0.00000
33 0.0742 0.00000
34 0.1092 0.00000
35 0.2427 0.00000
36 0.2820 0.00000
37 0.2885 0.00000
38 0.3396 0.00000
39 0.4413 0.00000
40 0.4582 0.00000
41 0.4613 0.00000
42 0.4711 0.00000
43 0.4944 0.00000
44 0.5140 0.00000
45 0.5490 0.00000
46 0.5881 0.00000
47 0.6429 0.00000
48 0.6542 0.00000
49 0.6988 0.00000
50 0.7110 0.00000
51 0.7268 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 -25.4800 1.00000
2 -24.8365 1.00000
3 -24.7553 1.00000
4 -18.8326 1.00000
5 -17.0769 1.00000
6 -16.6723 1.00000
7 -16.4563 1.00000
8 -14.2034 1.00000
9 -12.9175 1.00000
10 -11.7828 1.00000
11 -11.6093 1.00000
12 -11.4454 1.00000
13 -10.8831 1.00000
14 -10.8096 1.00000
15 -10.6773 1.00000
16 -10.4859 1.00000
17 -10.3733 1.00000
18 -10.3106 1.00000
19 -9.6988 1.00000
20 -8.3187 1.00000
21 -7.7042 1.00000
22 -7.5007 1.00000
23 -6.9479 1.00000
24 -6.8644 1.00000
25 -6.7963 1.00000
26 -6.6349 1.00009
27 -6.2006 0.99991
28 -1.6740 -0.00000
29 -0.5047 0.00000
30 -0.2003 0.00000
31 -0.1227 0.00000
32 0.0435 0.00000
33 0.0742 0.00000
34 0.1092 0.00000
35 0.2427 0.00000
36 0.2820 0.00000
37 0.2885 0.00000
38 0.3396 0.00000
39 0.4413 0.00000
40 0.4582 0.00000
41 0.4613 0.00000
42 0.4711 0.00000
43 0.4944 0.00000
44 0.5140 0.00000
45 0.5490 0.00000
46 0.5881 0.00000
47 0.6429 0.00000
48 0.6542 0.00000
49 0.6988 0.00000
50 0.7110 0.00000
51 0.7268 0.00000
52 0.7883 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.009 0.000 -0.011 0.017 0.001
27.413 38.262 -0.008 0.012 0.000 -0.015 0.023 0.001
-0.006 -0.008 4.355 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 8.127
-0.011 -0.015 8.124 0.003 -0.000 15.166 0.006 -0.001
0.017 0.023 0.003 8.126 0.002 0.006 15.169 0.003
0.001 0.001 -0.000 0.002 8.127 -0.001 0.003 15.170
pseudopotential strength for first ion, spin component: 2
19.643 27.413 -0.006 0.009 0.000 -0.011 0.017 0.001
27.413 38.262 -0.008 0.012 0.000 -0.015 0.023 0.001
-0.006 -0.008 4.355 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 8.127
-0.011 -0.015 8.124 0.003 -0.000 15.166 0.006 -0.001
0.017 0.023 0.003 8.126 0.002 0.006 15.169 0.003
0.001 0.001 -0.000 0.002 8.127 -0.001 0.003 15.170
total augmentation occupancy for first ion, spin component: 1
11.592 -5.977 -0.774 1.079 -0.152 0.329 -0.456 0.068
-5.977 3.273 0.566 -0.807 0.104 -0.223 0.312 -0.045
-0.774 0.566 5.281 0.522 0.011 -1.650 -0.269 0.002
1.079 -0.807 0.522 5.164 0.247 -0.269 -1.608 -0.121
-0.152 0.104 0.011 0.247 5.746 0.001 -0.121 -1.861
0.329 -0.223 -1.650 -0.269 0.001 0.540 0.118 -0.002
-0.456 0.312 -0.269 -1.608 -0.121 0.118 0.521 0.051
0.068 -0.045 0.002 -0.121 -1.861 -0.002 0.051 0.630
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 1243.97642 2168.10360 1255.77440 43.97056 -264.17223 -239.88695
Hartree 1799.69909 2773.80592 2011.43225 13.44140 -220.58951 -202.94847
E(xc) -215.74654 -215.57540 -215.60880 0.26485 -0.09989 0.03027
Local -3601.46168 -5513.71224 -3838.35601 -55.27856 483.68655 441.51362
n-local -87.51789 -93.73362 -95.63188 -1.40075 -1.92114 -2.00776
augment 13.54025 15.49787 15.48018 0.31076 0.45049 0.47240
Kinetic 843.59321 861.73481 863.19377 -1.20422 2.71040 2.82076
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9730052 -2.9349156 -2.7719563 0.1040448 0.0646765 -0.0061273
in kB -0.3969401 -0.3918546 -0.3700971 0.0138915 0.0086353 -0.0008181
external PRESSURE = -0.3862973 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.237E+02 0.437E+02 0.165E+02 0.251E+02 -.462E+02 0.281E+00 -.118E+01 0.237E+01 0.698E-03 -.114E-02 -.154E-02
0.146E+02 -.866E+01 0.152E+03 -.153E+02 0.595E+01 -.150E+03 0.671E+00 0.266E+01 -.197E+01 0.135E-02 0.603E-05 -.604E-02
-.687E+02 -.194E+03 0.747E+02 0.689E+02 0.194E+03 -.749E+02 -.905E-01 -.401E+00 0.189E+00 0.847E-04 -.156E-02 -.519E-02
0.946E+02 0.208E+03 -.808E+02 -.968E+02 -.213E+03 0.850E+02 0.219E+01 0.464E+01 -.411E+01 -.921E-03 -.293E-02 -.175E-02
-.236E+03 0.417E+02 0.368E+02 0.242E+03 -.425E+02 -.398E+02 -.605E+01 0.810E+00 0.299E+01 0.144E-02 -.197E-02 0.101E-02
0.220E+03 -.109E+03 -.150E+02 -.226E+03 0.111E+03 0.134E+02 0.583E+01 -.239E+01 0.162E+01 -.153E-02 -.212E-02 0.121E-02
0.186E+02 0.119E+02 0.832E+02 -.202E+02 -.137E+02 -.881E+02 0.168E+01 0.183E+01 0.495E+01 0.465E-03 0.390E-04 0.145E-03
-.135E+02 -.570E+02 0.569E+02 0.141E+02 0.604E+02 -.614E+02 -.571E+00 -.343E+01 0.444E+01 0.601E-04 -.614E-03 -.237E-04
-.314E+02 -.588E+02 -.370E+02 0.332E+02 0.609E+02 0.418E+02 -.179E+01 -.213E+01 -.491E+01 0.150E-03 -.661E-04 -.103E-02
-.305E+02 0.783E+02 -.179E+02 0.344E+02 -.824E+02 0.186E+02 -.380E+01 0.406E+01 -.792E+00 0.290E-03 -.883E-03 -.355E-03
0.320E+02 0.154E+02 -.732E+02 -.332E+02 -.131E+02 0.783E+02 0.118E+01 -.230E+01 -.500E+01 -.355E-03 -.157E-03 0.349E-03
0.679E+02 0.547E+02 0.161E+02 -.726E+02 -.570E+02 -.181E+02 0.473E+01 0.236E+01 0.201E+01 -.501E-03 -.605E-03 -.582E-03
-.550E+02 0.671E+02 -.482E+01 0.568E+02 -.725E+02 0.548E+01 -.187E+01 0.526E+01 -.642E+00 0.173E-03 -.178E-03 -.287E-04
-.409E+02 -.242E+01 0.688E+02 0.406E+02 0.355E+01 -.743E+02 0.326E+00 -.114E+01 0.548E+01 -.866E-05 -.216E-03 -.485E-03
-.768E+02 -.350E+02 -.250E+02 0.806E+02 0.385E+02 0.273E+02 -.381E+01 -.348E+01 -.225E+01 0.294E-03 -.431E-03 -.786E-04
0.810E+02 0.279E+02 -.105E+02 -.850E+02 -.319E+02 0.110E+02 0.393E+01 0.394E+01 -.388E+00 -.485E-03 -.548E-03 0.784E-04
0.447E+02 -.643E+02 -.429E+02 -.462E+02 0.687E+02 0.463E+02 0.150E+01 -.438E+01 -.329E+01 -.488E-03 -.182E-04 0.349E-03
0.407E+02 -.415E+02 0.569E+02 -.407E+02 0.434E+02 -.622E+02 -.942E-01 -.182E+01 0.527E+01 -.450E-04 -.174E-03 -.914E-03
0.671E+02 0.161E+03 0.219E+03 -.686E+02 -.163E+03 -.254E+03 0.141E+01 0.166E+01 0.352E+02 -.126E-02 -.237E-02 -.293E-02
-.142E+03 0.261E+02 -.216E+03 0.138E+03 -.262E+02 0.251E+03 0.446E+01 0.102E+00 -.343E+02 -.265E-02 -.320E-02 -.997E-03
0.356E+02 -.101E+03 -.257E+03 -.207E+02 0.103E+03 0.291E+03 -.148E+02 -.252E+01 -.335E+02 0.567E-02 0.654E-03 -.627E-03
-----------------------------------------------------------------------------------------------
0.472E+01 -.215E+01 0.267E+02 0.284E-13 -.568E-13 0.000E+00 -.471E+01 0.214E+01 -.267E+02 0.243E-02 -.185E-01 -.194E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24564 10.30193 10.30647 0.007188 0.162560 -0.078643
6.45582 11.37902 8.80172 -0.042207 -0.053292 -0.160512
6.97431 12.61359 8.89106 0.074001 0.086780 0.024325
5.06968 7.93184 10.72911 -0.025009 -0.031698 0.008873
8.91910 9.87187 10.40777 0.001688 -0.004795 0.024486
3.99819 11.52427 10.99775 -0.044326 -0.018315 -0.028857
6.12404 11.01974 7.81696 0.042937 0.040722 0.081680
7.08564 13.28006 8.02763 -0.027247 -0.076732 0.004104
7.32286 13.02715 9.84676 -0.053160 -0.046689 -0.064341
5.81792 7.13900 10.88147 0.051218 -0.005148 -0.024097
4.84265 8.39110 11.70433 -0.024212 -0.007124 0.054914
4.15030 7.47656 10.33534 -0.021655 -0.004605 -0.063611
9.27903 8.83952 10.53389 -0.048226 -0.049917 0.020998
8.84052 10.09220 9.33041 0.033002 -0.004297 0.000152
9.66173 10.55442 10.84775 -0.001066 0.026645 0.022601
3.22714 10.74106 11.07601 -0.007210 -0.051294 0.041915
3.70985 12.36901 11.63645 0.022041 0.032885 0.085856
4.02706 11.87577 9.95211 -0.025483 0.039114 0.007521
5.54440 8.90247 9.79081 -0.051631 -0.105271 -0.085619
7.67234 10.04622 11.08172 0.005788 0.063291 0.097207
5.27358 11.03855 11.42548 0.133570 0.007183 0.031049
-----------------------------------------------------------------------------------
total drift: 0.008908 -0.033899 -0.008604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4642616996 eV
energy without entropy= -116.4759392663 energy(sigma->0) = -116.46815422
d Force = 0.2891125E-02[ 0.251E-02, 0.327E-02] d Energy = 0.2920609E-02-0.295E-04
d Force = 0.1161846E+01[ 0.117E+01, 0.116E+01] d Ewald = 0.1161848E+01-0.275E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002921 1 .order -0.002891 -0.003268 -0.002514
(g-gl).g = 0.149E-01 g.g = 0.145E-01 gl.gl = 0.241E-01
g(Force) = 0.145E-01 g(Stress)= 0.000E+00 ortho = 0.164E-03
gamma = 0.61643
trial = 0.22404
opt step = 0.89615 (harmonic = 0.97072) maximal distance =0.01632481
next E = -116.468422 (d E = -0.00708)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2209224E-02 (-0.1665743E+00)
number of electron 53.9999943 magnetization 0.0000000
augmentation part 2.4793131 magnetization 0.0000000
free energy = -0.116466463565E+03 energy without entropy= -0.116478136927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2085872E-02 (-0.3085628E-02)
number of electron 53.9999943 magnetization 0.0000000
augmentation part 2.4787887 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
free energy = -0.116468549437E+03 energy without entropy= -0.116480219834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1986235E-03 (-0.1223815E-03)
number of electron 53.9999943 magnetization -0.0000000
augmentation part 2.4786502 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5719
0.9643 2.1796
free energy = -0.116468350813E+03 energy without entropy= -0.116480019318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1134434E-03 (-0.4879697E-04)
number of electron 53.9999943 magnetization -0.0000000
augmentation part 2.4787346 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
2.3369 1.0227 1.0227
free energy = -0.116468464257E+03 energy without entropy= -0.116480133545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1475891E-04 (-0.9850020E-05)
number of electron 53.9999943 magnetization -0.0000000
augmentation part 2.4786048 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
2.4751 0.8530 1.1546 1.1546
free energy = -0.116468479016E+03 energy without entropy= -0.116480148090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4105706E-05 (-0.1214868E-05)
number of electron 53.9999943 magnetization -0.0000000
augmentation part 2.4786048 magnetization 0.0000000
free energy = -0.116468483121E+03 energy without entropy= -0.116480151833E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8006 2 -58.4921 3 -58.9147 4 -59.5247 5 -59.5451
6 -59.5146 7 -41.9960 8 -42.0800 9 -42.0697 10 -41.7457
11 -41.8195 12 -41.8068 13 -41.7950 14 -41.8570 15 -41.8135
16 -41.8056 17 -41.7910 18 -41.8425 19 -80.2913 20 -80.2749
21 -80.2200
E-fermi : -6.0180 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 -25.4566 1.00000
2 -24.8003 1.00000
3 -24.7333 1.00000
4 -18.8610 1.00000
5 -17.0683 1.00000
6 -16.6531 1.00000
7 -16.4494 1.00000
8 -14.2271 1.00000
9 -12.9131 1.00000
10 -11.7791 1.00000
11 -11.5784 1.00000
12 -11.4508 1.00000
13 -10.8796 1.00000
14 -10.8022 1.00000
15 -10.6606 1.00000
16 -10.4738 1.00000
17 -10.3677 1.00000
18 -10.2856 1.00000
19 -9.7325 1.00000
20 -8.3268 1.00000
21 -7.6950 1.00000
22 -7.4926 1.00000
23 -6.9674 1.00000
24 -6.8624 1.00000
25 -6.7833 1.00000
26 -6.6251 1.00008
27 -6.1863 0.99992
28 -1.6927 -0.00000
29 -0.5084 0.00000
30 -0.2040 0.00000
31 -0.1253 0.00000
32 0.0389 0.00000
33 0.0724 0.00000
34 0.1058 0.00000
35 0.2462 0.00000
36 0.2782 0.00000
37 0.2918 0.00000
38 0.3387 0.00000
39 0.4447 0.00000
40 0.4498 0.00000
41 0.4645 0.00000
42 0.4737 0.00000
43 0.4925 0.00000
44 0.5113 0.00000
45 0.5520 0.00000
46 0.5925 0.00000
47 0.6432 0.00000
48 0.6540 0.00000
49 0.6882 0.00000
50 0.7161 0.00000
51 0.7353 0.00000
52 0.7809 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 -24.8003 1.00000
3 -24.7333 1.00000
4 -18.8610 1.00000
5 -17.0683 1.00000
6 -16.6531 1.00000
7 -16.4494 1.00000
8 -14.2271 1.00000
9 -12.9131 1.00000
10 -11.7791 1.00000
11 -11.5784 1.00000
12 -11.4508 1.00000
13 -10.8796 1.00000
14 -10.8022 1.00000
15 -10.6606 1.00000
16 -10.4738 1.00000
17 -10.3677 1.00000
18 -10.2856 1.00000
19 -9.7325 1.00000
20 -8.3268 1.00000
21 -7.6950 1.00000
22 -7.4926 1.00000
23 -6.9674 1.00000
24 -6.8624 1.00000
25 -6.7833 1.00000
26 -6.6251 1.00008
27 -6.1863 0.99992
28 -1.6927 -0.00000
29 -0.5084 0.00000
30 -0.2040 0.00000
31 -0.1253 0.00000
32 0.0389 0.00000
33 0.0724 0.00000
34 0.1058 0.00000
35 0.2462 0.00000
36 0.2782 0.00000
37 0.2918 0.00000
38 0.3387 0.00000
39 0.4447 0.00000
40 0.4498 0.00000
41 0.4645 0.00000
42 0.4737 0.00000
43 0.4925 0.00000
44 0.5113 0.00000
45 0.5520 0.00000
46 0.5925 0.00000
47 0.6432 0.00000
48 0.6540 0.00000
49 0.6882 0.00000
50 0.7161 0.00000
51 0.7353 0.00000
52 0.7809 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.008 0.000 -0.010 0.015 0.000
27.412 38.260 -0.007 0.011 0.000 -0.014 0.021 0.000
-0.005 -0.007 4.355 0.002 -0.000 8.124 0.003 -0.000
0.008 0.011 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
-0.010 -0.014 8.124 0.003 -0.000 15.166 0.006 -0.001
0.015 0.021 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 0.008 0.000 -0.010 0.015 0.000
27.412 38.260 -0.007 0.011 0.000 -0.014 0.021 0.000
-0.005 -0.007 4.355 0.002 -0.000 8.124 0.003 -0.000
0.008 0.011 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
-0.010 -0.014 8.124 0.003 -0.000 15.166 0.006 -0.001
0.015 0.021 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
11.573 -5.964 -0.775 1.086 -0.155 0.330 -0.461 0.069
-5.964 3.264 0.569 -0.811 0.107 -0.224 0.315 -0.046
-0.775 0.569 5.291 0.496 0.023 -1.654 -0.261 -0.003
1.086 -0.811 0.496 5.184 0.239 -0.260 -1.614 -0.119
-0.155 0.107 0.023 0.239 5.696 -0.003 -0.119 -1.842
0.330 -0.224 -1.654 -0.260 -0.003 0.542 0.115 -0.001
-0.461 0.315 -0.261 -1.614 -0.119 0.115 0.523 0.050
0.069 -0.046 -0.003 -0.119 -1.842 -0.001 0.050 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 1240.04825 2167.83620 1256.42479 45.09818 -263.83414 -239.69577
Hartree 1797.49962 2772.72024 2011.51741 13.34573 -219.82303 -202.53133
E(xc) -215.71943 -215.54876 -215.59071 0.26608 -0.09672 0.02940
Local -3595.47121 -5512.26847 -3839.10645 -56.03555 482.59027 440.92271
n-local -87.54018 -93.68539 -95.54666 -1.40241 -1.98379 -2.03990
augment 13.53472 15.49321 15.47989 0.30625 0.45346 0.47348
Kinetic 843.36788 861.50153 863.24468 -1.23881 2.76282 2.91691
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3362022 -3.0072882 -2.6329096 0.3394903 0.0688793 0.0755063
in kB -0.4454323 -0.4015174 -0.3515323 0.0453270 0.0091964 0.0100812
external PRESSURE = -0.3994940 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.163E+02 -.242E+02 0.458E+02 0.161E+02 0.255E+02 -.480E+02 0.265E+00 -.124E+01 0.233E+01 -.808E-03 0.140E-03 -.710E-02
0.140E+02 -.810E+01 0.152E+03 -.146E+02 0.542E+01 -.150E+03 0.618E+00 0.266E+01 -.187E+01 0.679E-03 0.736E-03 -.135E-01
-.681E+02 -.194E+03 0.751E+02 0.682E+02 0.194E+03 -.753E+02 -.465E-01 -.413E+00 0.119E+00 -.103E-02 -.545E-03 -.111E-01
0.950E+02 0.209E+03 -.810E+02 -.972E+02 -.214E+03 0.852E+02 0.223E+01 0.465E+01 -.413E+01 -.497E-03 0.166E-02 -.901E-02
-.236E+03 0.417E+02 0.356E+02 0.242E+03 -.426E+02 -.385E+02 -.606E+01 0.807E+00 0.289E+01 0.528E-02 -.157E-02 -.638E-03
0.219E+03 -.108E+03 -.160E+02 -.225E+03 0.111E+03 0.145E+02 0.584E+01 -.229E+01 0.163E+01 -.668E-02 0.203E-03 0.458E-03
0.187E+02 0.121E+02 0.834E+02 -.204E+02 -.140E+02 -.885E+02 0.171E+01 0.186E+01 0.502E+01 0.743E-03 0.799E-03 -.279E-04
-.137E+02 -.568E+02 0.570E+02 0.143E+02 0.601E+02 -.614E+02 -.594E+00 -.340E+01 0.443E+01 -.140E-03 -.632E-03 -.758E-03
-.314E+02 -.589E+02 -.369E+02 0.332E+02 0.611E+02 0.418E+02 -.181E+01 -.217E+01 -.494E+01 0.432E-04 0.637E-03 -.192E-02
-.307E+02 0.780E+02 -.175E+02 0.344E+02 -.819E+02 0.183E+02 -.379E+01 0.399E+01 -.755E+00 0.614E-03 -.762E-03 -.143E-02
0.320E+02 0.155E+02 -.731E+02 -.332E+02 -.132E+02 0.781E+02 0.118E+01 -.228E+01 -.499E+01 -.866E-03 0.675E-03 -.805E-05
0.676E+02 0.546E+02 0.164E+02 -.723E+02 -.570E+02 -.184E+02 0.469E+01 0.234E+01 0.203E+01 -.919E-03 -.994E-04 -.177E-02
-.548E+02 0.672E+02 -.512E+01 0.565E+02 -.725E+02 0.579E+01 -.184E+01 0.527E+01 -.658E+00 0.758E-03 0.318E-04 -.261E-03
-.411E+02 -.235E+01 0.686E+02 0.408E+02 0.346E+01 -.740E+02 0.305E+00 -.113E+01 0.546E+01 0.323E-04 0.317E-03 -.155E-02
-.769E+02 -.348E+02 -.250E+02 0.808E+02 0.384E+02 0.274E+02 -.386E+01 -.349E+01 -.225E+01 0.914E-03 -.268E-03 -.394E-03
0.808E+02 0.282E+02 -.110E+02 -.847E+02 -.323E+02 0.115E+02 0.392E+01 0.398E+01 -.426E+00 -.111E-02 0.181E-03 0.319E-04
0.447E+02 -.637E+02 -.430E+02 -.461E+02 0.679E+02 0.463E+02 0.150E+01 -.431E+01 -.328E+01 -.134E-02 0.397E-03 0.265E-03
0.409E+02 -.416E+02 0.567E+02 -.409E+02 0.435E+02 -.620E+02 -.685E-01 -.184E+01 0.528E+01 -.471E-03 0.509E-03 -.185E-02
0.674E+02 0.160E+03 0.217E+03 -.688E+02 -.162E+03 -.252E+03 0.132E+01 0.160E+01 0.349E+02 -.426E-02 0.919E-03 -.668E-02
-.142E+03 0.259E+02 -.216E+03 0.137E+03 -.260E+02 0.250E+03 0.476E+01 0.166E+00 -.343E+02 -.895E-02 0.881E-03 -.583E-02
0.351E+02 -.102E+03 -.256E+03 -.200E+02 0.105E+03 0.290E+03 -.151E+02 -.266E+01 -.334E+02 0.104E-01 0.931E-02 -.633E-02
-----------------------------------------------------------------------------------------------
0.483E+01 -.215E+01 0.270E+02 0.000E+00 0.711E-13 0.114E-12 -.481E+01 0.210E+01 -.269E+02 -.765E-02 0.135E-01 -.694E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24415 10.30737 10.29810 0.041540 0.074226 0.096429
6.45838 11.37911 8.79484 -0.043929 -0.014691 -0.054427
6.97216 12.61476 8.88383 0.110274 0.131608 -0.086811
5.06860 7.93037 10.72589 0.021311 -0.123343 0.049973
8.92038 9.87043 10.41447 -0.118958 -0.056441 -0.032539
3.99596 11.52536 11.00359 0.040151 0.067881 0.097466
6.12727 11.02052 7.81566 0.002260 -0.018350 -0.076366
7.08811 13.27887 8.01693 -0.046834 -0.107129 0.047533
7.32016 13.03046 9.83598 -0.037012 -0.021656 0.006948
5.82501 7.13852 10.87412 -0.063295 0.069566 -0.019354
4.84046 8.38744 11.70347 -0.022839 -0.045554 0.021266
4.14980 7.47363 10.32602 0.039987 0.013513 -0.018137
9.27595 8.83669 10.54350 -0.054584 -0.044988 0.014600
8.84592 10.08988 9.33557 0.038204 -0.018072 0.028709
9.66512 10.54816 10.85256 0.017537 0.085094 0.076555
3.23181 10.73827 11.08770 -0.036046 -0.085249 0.027682
3.70368 12.36929 11.64869 0.074451 -0.060925 0.007998
4.01919 11.87953 9.95952 -0.035748 0.041167 -0.008334
5.54227 8.90376 9.79403 -0.040636 -0.019461 -0.180939
7.66760 10.04784 11.08208 0.094482 0.081469 0.031303
5.27984 11.04508 11.42443 0.019683 0.051336 -0.029555
-----------------------------------------------------------------------------------
total drift: 0.009660 -0.029646 -0.012685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4684831213 eV
energy without entropy= -116.4801518328 energy(sigma->0) = -116.47237269
d Force = 0.4219416E-02[ 0.897E-03, 0.754E-02] d Energy = 0.4221422E-02-0.201E-05
d Force = 0.3545080E+01[ 0.359E+01, 0.350E+01] d Ewald = 0.3545154E+01-0.741E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2571732E-02 (-0.4520433E-01)
number of electron 53.9999941 magnetization -0.0000000
augmentation part 2.4778904 magnetization -0.0000000
free energy = -0.116471050748E+03 energy without entropy= -0.116482717709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7354410E-03 (-0.9699375E-03)
number of electron 53.9999941 magnetization -0.0000000
augmentation part 2.4775222 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
1.0078
free energy = -0.116471786189E+03 energy without entropy= -0.116483451522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5667319E-04 (-0.3068006E-04)
number of electron 53.9999941 magnetization -0.0000000
augmentation part 2.4775489 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
0.9528 2.2709
free energy = -0.116471729515E+03 energy without entropy= -0.116483394662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4017095E-04 (-0.2298500E-04)
number of electron 53.9999941 magnetization -0.0000000
augmentation part 2.4774864 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
2.2474 0.9946 0.9946
free energy = -0.116471769686E+03 energy without entropy= -0.116483433894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3671893E-05 (-0.4727127E-05)
number of electron 53.9999941 magnetization -0.0000000
augmentation part 2.4774864 magnetization -0.0000000
free energy = -0.116471773358E+03 energy without entropy= -0.116483436876E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4984 3 -58.9172 4 -59.5192 5 -59.5434
6 -59.5226 7 -42.0163 8 -42.1199 9 -42.0867 10 -41.7621
11 -41.8132 12 -41.8054 13 -41.7871 14 -41.8577 15 -41.7805
16 -41.7908 17 -41.8068 18 -41.8348 19 -80.2716 20 -80.2746
21 -80.2253
E-fermi : -6.0128 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 -25.4422 1.00000
2 -24.7936 1.00000
3 -24.7202 1.00000
4 -18.8563 1.00000
5 -17.0629 1.00000
6 -16.6455 1.00000
7 -16.4441 1.00000
8 -14.2430 1.00000
9 -12.9114 1.00000
10 -11.7650 1.00000
11 -11.5759 1.00000
12 -11.4564 1.00000
13 -10.8735 1.00000
14 -10.8000 1.00000
15 -10.6521 1.00000
16 -10.4711 1.00000
17 -10.3616 1.00000
18 -10.2844 1.00000
19 -9.7277 1.00000
20 -8.3392 1.00000
21 -7.6952 1.00000
22 -7.4876 1.00000
23 -6.9620 1.00000
24 -6.8677 1.00000
25 -6.7779 1.00000
26 -6.6227 1.00007
27 -6.1811 0.99993
28 -1.7102 -0.00000
29 -0.5077 0.00000
30 -0.2001 0.00000
31 -0.1271 0.00000
32 0.0413 0.00000
33 0.0763 0.00000
34 0.1041 0.00000
35 0.2457 0.00000
36 0.2820 0.00000
37 0.2920 0.00000
38 0.3396 0.00000
39 0.4451 0.00000
40 0.4527 0.00000
41 0.4637 0.00000
42 0.4737 0.00000
43 0.4930 0.00000
44 0.5156 0.00000
45 0.5515 0.00000
46 0.5902 0.00000
47 0.6480 0.00000
48 0.6580 0.00000
49 0.6872 0.00000
50 0.7161 0.00000
51 0.7351 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 -25.4422 1.00000
2 -24.7936 1.00000
3 -24.7202 1.00000
4 -18.8563 1.00000
5 -17.0629 1.00000
6 -16.6455 1.00000
7 -16.4441 1.00000
8 -14.2430 1.00000
9 -12.9114 1.00000
10 -11.7650 1.00000
11 -11.5759 1.00000
12 -11.4564 1.00000
13 -10.8735 1.00000
14 -10.8000 1.00000
15 -10.6521 1.00000
16 -10.4711 1.00000
17 -10.3616 1.00000
18 -10.2844 1.00000
19 -9.7277 1.00000
20 -8.3392 1.00000
21 -7.6952 1.00000
22 -7.4876 1.00000
23 -6.9620 1.00000
24 -6.8677 1.00000
25 -6.7779 1.00000
26 -6.6227 1.00007
27 -6.1811 0.99993
28 -1.7102 -0.00000
29 -0.5077 0.00000
30 -0.2001 0.00000
31 -0.1271 0.00000
32 0.0413 0.00000
33 0.0763 0.00000
34 0.1041 0.00000
35 0.2457 0.00000
36 0.2820 0.00000
37 0.2920 0.00000
38 0.3396 0.00000
39 0.4451 0.00000
40 0.4527 0.00000
41 0.4637 0.00000
42 0.4737 0.00000
43 0.4930 0.00000
44 0.5156 0.00000
45 0.5515 0.00000
46 0.5902 0.00000
47 0.6480 0.00000
48 0.6580 0.00000
49 0.6872 0.00000
50 0.7161 0.00000
51 0.7351 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
19.642 27.412 -0.005 0.008 0.000 -0.010 0.015 0.000
27.412 38.260 -0.007 0.011 0.000 -0.013 0.021 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.124 0.003 -0.000
0.008 0.011 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 -0.013 8.124 0.003 -0.000 15.165 0.006 -0.001
0.015 0.021 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 0.008 0.000 -0.010 0.015 0.000
27.412 38.260 -0.007 0.011 0.000 -0.013 0.021 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.124 0.003 -0.000
0.008 0.011 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 -0.013 8.124 0.003 -0.000 15.165 0.006 -0.001
0.015 0.021 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
11.529 -5.938 -0.737 1.102 -0.154 0.315 -0.468 0.068
-5.938 3.248 0.545 -0.821 0.105 -0.215 0.319 -0.045
-0.737 0.545 5.259 0.488 0.007 -1.643 -0.257 0.003
1.102 -0.821 0.488 5.190 0.225 -0.257 -1.615 -0.114
-0.154 0.105 0.007 0.225 5.673 0.003 -0.114 -1.833
0.315 -0.215 -1.643 -0.257 0.003 0.538 0.114 -0.003
-0.468 0.319 -0.257 -1.615 -0.114 0.114 0.524 0.048
0.068 -0.045 0.003 -0.114 -1.833 -0.003 0.048 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 1237.54174 2165.48626 1257.96562 43.56565 -262.69649 -239.84069
Hartree 1795.27805 2771.39119 2011.89070 13.14067 -219.01682 -202.23665
E(xc) -215.69185 -215.52363 -215.56529 0.26506 -0.09339 0.02936
Local -3590.73438 -5508.81188 -3840.83294 -54.61872 480.68412 440.69071
n-local -87.54284 -93.69917 -95.49906 -1.43272 -1.99317 -2.06618
augment 13.53469 15.49478 15.47224 0.31395 0.45044 0.47621
Kinetic 843.22224 861.41538 863.04274 -1.11074 2.69862 2.96538
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4481822 -3.3029015 -2.5818445 0.1231482 0.0333144 0.0181323
in kB -0.4603833 -0.4409862 -0.3447144 0.0164421 0.0044480 0.0024209
external PRESSURE = -0.4153613 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.238E+02 0.463E+02 0.159E+02 0.252E+02 -.485E+02 0.259E+00 -.138E+01 0.228E+01 -.720E-04 0.242E-02 -.118E-04
0.138E+02 -.822E+01 0.151E+03 -.144E+02 0.566E+01 -.150E+03 0.644E+00 0.270E+01 -.184E+01 -.767E-03 0.133E-02 -.853E-02
-.679E+02 -.193E+03 0.750E+02 0.680E+02 0.193E+03 -.752E+02 -.854E-01 -.514E+00 0.140E+00 0.540E-04 0.405E-02 -.899E-02
0.946E+02 0.209E+03 -.810E+02 -.968E+02 -.213E+03 0.851E+02 0.220E+01 0.469E+01 -.412E+01 -.408E-03 -.300E-02 -.519E-03
-.236E+03 0.421E+02 0.355E+02 0.242E+03 -.430E+02 -.384E+02 -.600E+01 0.858E+00 0.291E+01 -.243E-02 -.119E-02 0.627E-03
0.219E+03 -.108E+03 -.165E+02 -.225E+03 0.110E+03 0.150E+02 0.584E+01 -.232E+01 0.158E+01 -.222E-02 0.345E-02 0.410E-02
0.187E+02 0.122E+02 0.834E+02 -.204E+02 -.141E+02 -.886E+02 0.172E+01 0.187E+01 0.505E+01 0.390E-03 0.103E-02 0.363E-04
-.137E+02 -.568E+02 0.572E+02 0.143E+02 0.601E+02 -.618E+02 -.597E+00 -.342E+01 0.449E+01 -.170E-03 -.278E-03 0.875E-04
-.314E+02 -.589E+02 -.369E+02 0.331E+02 0.611E+02 0.419E+02 -.180E+01 -.216E+01 -.497E+01 -.556E-04 0.814E-03 -.964E-03
-.309E+02 0.780E+02 -.174E+02 0.347E+02 -.819E+02 0.182E+02 -.383E+01 0.399E+01 -.744E+00 -.229E-03 -.185E-03 -.125E-03
0.320E+02 0.154E+02 -.730E+02 -.332E+02 -.132E+02 0.780E+02 0.118E+01 -.228E+01 -.498E+01 -.295E-03 0.304E-03 0.449E-03
0.676E+02 0.546E+02 0.165E+02 -.722E+02 -.569E+02 -.186E+02 0.469E+01 0.233E+01 0.205E+01 -.994E-04 -.132E-03 -.602E-04
-.547E+02 0.672E+02 -.525E+01 0.564E+02 -.725E+02 0.593E+01 -.184E+01 0.526E+01 -.668E+00 0.357E-04 -.440E-03 -.104E-03
-.413E+02 -.235E+01 0.686E+02 0.410E+02 0.346E+01 -.740E+02 0.281E+00 -.113E+01 0.547E+01 -.402E-03 0.294E-03 -.109E-02
-.768E+02 -.346E+02 -.250E+02 0.806E+02 0.381E+02 0.273E+02 -.383E+01 -.345E+01 -.223E+01 0.238E-03 0.415E-03 0.625E-04
0.805E+02 0.283E+02 -.112E+02 -.844E+02 -.323E+02 0.116E+02 0.388E+01 0.398E+01 -.428E+00 -.128E-02 0.779E-04 0.551E-03
0.448E+02 -.636E+02 -.432E+02 -.462E+02 0.679E+02 0.465E+02 0.152E+01 -.431E+01 -.330E+01 -.569E-03 0.764E-03 0.548E-03
0.410E+02 -.415E+02 0.566E+02 -.410E+02 0.434E+02 -.618E+02 -.512E-01 -.184E+01 0.526E+01 -.154E-03 0.106E-02 -.118E-02
0.677E+02 0.160E+03 0.217E+03 -.691E+02 -.161E+03 -.252E+03 0.139E+01 0.160E+01 0.348E+02 -.532E-02 -.307E-02 -.655E-02
-.141E+03 0.255E+02 -.216E+03 0.137E+03 -.255E+02 0.250E+03 0.486E+01 0.796E-01 -.343E+02 0.136E-03 0.395E-02 0.230E-02
0.348E+02 -.103E+03 -.256E+03 -.196E+02 0.106E+03 0.289E+03 -.152E+02 -.272E+01 -.333E+02 0.583E-02 0.715E-02 0.102E-02
-----------------------------------------------------------------------------------------------
0.475E+01 -.187E+01 0.269E+02 0.213E-13 0.995E-13 -.114E-12 -.473E+01 0.183E+01 -.269E+02 -.778E-02 0.188E-01 -.184E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24430 10.31074 10.29655 0.028711 -0.037317 0.081674
6.45860 11.37890 8.79125 0.032821 0.150532 0.013288
6.97324 12.61748 8.87954 0.017187 -0.111704 -0.036292
5.06855 7.92767 10.72552 -0.000497 -0.014608 0.004286
8.91881 9.86890 10.41649 -0.009487 -0.008092 0.020044
3.99579 11.52696 11.00752 0.021031 -0.008908 0.038222
6.12855 11.02051 7.81384 -0.014437 -0.040853 -0.130386
7.08826 13.27656 8.01364 -0.029233 -0.025784 -0.040963
7.31848 13.03136 9.83195 -0.019223 0.003768 0.033834
5.82665 7.13954 10.87096 -0.037059 0.025930 -0.005300
4.83922 8.38525 11.70351 -0.015977 -0.061432 -0.001638
4.15030 7.47273 10.32212 0.045236 0.001312 -0.000937
9.27381 8.83482 10.54745 -0.061717 -0.036892 0.010340
8.84866 10.08868 9.33805 0.025286 -0.019817 0.006969
9.66672 10.54722 10.85573 -0.039701 0.028454 0.042993
3.23298 10.73572 11.09268 0.007990 -0.035977 0.021746
3.70259 12.36834 11.65354 0.073411 -0.036150 0.029314
4.01555 11.88168 9.96222 -0.039283 0.030777 0.029863
5.54074 8.90392 9.79214 -0.014017 0.033189 -0.118481
7.66741 10.04987 11.08276 0.046915 0.089531 0.018490
5.28259 11.04849 11.42351 -0.017956 0.074040 -0.017065
-----------------------------------------------------------------------------------
total drift: 0.011896 -0.026099 -0.010992
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4717733582 eV
energy without entropy= -116.4834368764 energy(sigma->0) = -116.47566120
d Force = 0.3265187E-02[ 0.191E-02, 0.462E-02] d Energy = 0.3290237E-02-0.251E-04
d Force = 0.3315637E+01[ 0.332E+01, 0.331E+01] d Ewald = 0.3315636E+01 0.783E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003290 1 .order -0.003265 -0.004624 -0.001906
(g-gl).g = 0.105E-01 g.g = 0.119E-01 gl.gl = 0.145E-01
g(Force) = 0.119E-01 g(Stress)= 0.000E+00 ortho = 0.133E-02
gamma = 0.72168
trial = 0.35846
opt step = 0.60980 (harmonic = 0.60980) maximal distance =0.00847380
next E = -116.472417 (d E = -0.00393)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3215446E-03 (-0.2218554E-01)
number of electron 53.9999940 magnetization -0.0000000
augmentation part 2.4769745 magnetization 0.0000000
free energy = -0.116472091231E+03 energy without entropy= -0.116483753524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3618050E-03 (-0.4782283E-03)
number of electron 53.9999940 magnetization -0.0000000
augmentation part 2.4767184 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
1.0137
free energy = -0.116472453036E+03 energy without entropy= -0.116484114184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2722706E-04 (-0.1503748E-04)
number of electron 53.9999940 magnetization -0.0000000
augmentation part 2.4767439 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6135
0.9495 2.2775
free energy = -0.116472425809E+03 energy without entropy= -0.116484086806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1811040E-04 (-0.1117136E-04)
number of electron 53.9999940 magnetization -0.0000000
augmentation part 2.4767002 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4107
2.2518 0.9902 0.9902
free energy = -0.116472443919E+03 energy without entropy= -0.116484104231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1802920E-05 (-0.2201073E-05)
number of electron 53.9999940 magnetization -0.0000000
augmentation part 2.4767002 magnetization -0.0000000
free energy = -0.116472445722E+03 energy without entropy= -0.116484105530E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.5025 3 -58.9194 4 -59.5163 5 -59.5416
6 -59.5280 7 -42.0303 8 -42.1481 9 -42.0983 10 -41.7742
11 -41.8091 12 -41.8044 13 -41.7812 14 -41.8586 15 -41.7567
16 -41.7810 17 -41.8189 18 -41.8304 19 -80.2570 20 -80.2752
21 -80.2298
E-fermi : -6.0092 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 -25.4331 1.00000
2 -24.7913 1.00000
3 -24.7083 1.00000
4 -18.8528 1.00000
5 -17.0592 1.00000
6 -16.6403 1.00000
7 -16.4404 1.00000
8 -14.2543 1.00000
9 -12.9105 1.00000
10 -11.7552 1.00000
11 -11.5745 1.00000
12 -11.4606 1.00000
13 -10.8694 1.00000
14 -10.7987 1.00000
15 -10.6463 1.00000
16 -10.4691 1.00000
17 -10.3575 1.00000
18 -10.2836 1.00000
19 -9.7241 1.00000
20 -8.3479 1.00000
21 -7.6954 1.00000
22 -7.4843 1.00000
23 -6.9581 1.00000
24 -6.8716 1.00000
25 -6.7742 1.00000
26 -6.6211 1.00007
27 -6.1775 0.99993
28 -1.7224 -0.00000
29 -0.5061 0.00000
30 -0.1967 0.00000
31 -0.1271 0.00000
32 0.0440 0.00000
33 0.0816 0.00000
34 0.1040 0.00000
35 0.2453 0.00000
36 0.2836 0.00000
37 0.2951 0.00000
38 0.3417 0.00000
39 0.4458 0.00000
40 0.4587 0.00000
41 0.4619 0.00000
42 0.4746 0.00000
43 0.4944 0.00000
44 0.5219 0.00000
45 0.5522 0.00000
46 0.5894 0.00000
47 0.6525 0.00000
48 0.6652 0.00000
49 0.6873 0.00000
50 0.7170 0.00000
51 0.7378 0.00000
52 0.7841 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 -24.7913 1.00000
3 -24.7083 1.00000
4 -18.8528 1.00000
5 -17.0592 1.00000
6 -16.6403 1.00000
7 -16.4404 1.00000
8 -14.2543 1.00000
9 -12.9105 1.00000
10 -11.7552 1.00000
11 -11.5745 1.00000
12 -11.4606 1.00000
13 -10.8694 1.00000
14 -10.7987 1.00000
15 -10.6463 1.00000
16 -10.4691 1.00000
17 -10.3575 1.00000
18 -10.2836 1.00000
19 -9.7241 1.00000
20 -8.3479 1.00000
21 -7.6954 1.00000
22 -7.4843 1.00000
23 -6.9581 1.00000
24 -6.8716 1.00000
25 -6.7742 1.00000
26 -6.6211 1.00007
27 -6.1775 0.99993
28 -1.7224 -0.00000
29 -0.5061 0.00000
30 -0.1967 0.00000
31 -0.1271 0.00000
32 0.0440 0.00000
33 0.0816 0.00000
34 0.1040 0.00000
35 0.2453 0.00000
36 0.2836 0.00000
37 0.2951 0.00000
38 0.3417 0.00000
39 0.4458 0.00000
40 0.4587 0.00000
41 0.4619 0.00000
42 0.4746 0.00000
43 0.4944 0.00000
44 0.5219 0.00000
45 0.5522 0.00000
46 0.5894 0.00000
47 0.6525 0.00000
48 0.6652 0.00000
49 0.6873 0.00000
50 0.7170 0.00000
51 0.7379 0.00000
52 0.7841 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.642 27.412 -0.005 0.008 0.000 -0.009 0.015 0.000
27.412 38.260 -0.007 0.011 0.000 -0.013 0.021 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.008 0.011 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 15.165 0.006 -0.001
0.015 0.021 0.003 8.125 0.001 0.006 15.168 0.003
0.000 0.001 -0.001 0.001 8.126 -0.001 0.003 15.169
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.005 0.008 0.000 -0.009 0.015 0.000
27.412 38.260 -0.007 0.011 0.000 -0.013 0.021 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.008 0.011 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 15.165 0.006 -0.001
0.015 0.021 0.003 8.125 0.001 0.006 15.168 0.003
0.000 0.001 -0.001 0.001 8.126 -0.001 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.500 -5.920 -0.708 1.115 -0.152 0.304 -0.473 0.068
-5.920 3.238 0.528 -0.830 0.104 -0.208 0.323 -0.045
-0.708 0.528 5.235 0.483 -0.006 -1.634 -0.256 0.008
1.115 -0.830 0.483 5.194 0.216 -0.255 -1.616 -0.110
-0.152 0.104 -0.006 0.216 5.658 0.007 -0.110 -1.827
0.304 -0.208 -1.634 -0.255 0.007 0.534 0.114 -0.005
-0.473 0.323 -0.256 -1.616 -0.110 0.114 0.524 0.047
0.068 -0.045 0.008 -0.110 -1.827 -0.005 0.047 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 1235.77801 2163.83774 1259.04915 42.49511 -261.89759 -239.94663
Hartree 1793.71535 2770.46066 2012.15172 12.99470 -218.45467 -202.03320
E(xc) -215.67216 -215.50562 -215.54714 0.26438 -0.09111 0.02929
Local -3587.40237 -5506.38729 -3842.04424 -53.62386 479.35048 440.53489
n-local -87.54596 -93.71366 -95.46335 -1.45594 -2.00169 -2.08234
augment 13.53509 15.49630 15.46721 0.31944 0.44839 0.47808
Kinetic 843.12039 861.35732 862.90016 -1.01861 2.65461 3.00100
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5274985 -3.5103995 -2.5423445 -0.0247798 0.0084164 -0.0189180
in kB -0.4709732 -0.4686902 -0.3394406 -0.0033085 0.0011237 -0.0025258
external PRESSURE = -0.4263680 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.236E+02 0.467E+02 0.158E+02 0.249E+02 -.488E+02 0.256E+00 -.148E+01 0.225E+01 -.125E-03 0.236E-02 0.140E-02
0.137E+02 -.830E+01 0.151E+03 -.142E+02 0.583E+01 -.149E+03 0.662E+00 0.273E+01 -.181E+01 -.725E-03 0.139E-02 -.569E-02
-.677E+02 -.193E+03 0.750E+02 0.678E+02 0.193E+03 -.751E+02 -.114E+00 -.587E+00 0.156E+00 -.190E-03 0.353E-02 -.622E-02
0.944E+02 0.208E+03 -.809E+02 -.966E+02 -.213E+03 0.850E+02 0.217E+01 0.472E+01 -.412E+01 -.548E-03 -.260E-02 0.115E-02
-.236E+03 0.424E+02 0.354E+02 0.242E+03 -.433E+02 -.383E+02 -.597E+01 0.893E+00 0.293E+01 -.255E-02 -.846E-03 0.131E-02
0.219E+03 -.108E+03 -.169E+02 -.225E+03 0.110E+03 0.153E+02 0.585E+01 -.234E+01 0.155E+01 -.138E-02 0.297E-02 0.413E-02
0.187E+02 0.122E+02 0.835E+02 -.204E+02 -.142E+02 -.887E+02 0.172E+01 0.188E+01 0.507E+01 0.256E-03 0.878E-03 -.119E-04
-.137E+02 -.567E+02 0.574E+02 0.143E+02 0.602E+02 -.621E+02 -.598E+00 -.343E+01 0.454E+01 -.171E-03 -.487E-04 0.632E-05
-.313E+02 -.589E+02 -.370E+02 0.331E+02 0.611E+02 0.420E+02 -.180E+01 -.216E+01 -.499E+01 -.143E-03 0.689E-03 -.520E-03
-.310E+02 0.779E+02 -.173E+02 0.349E+02 -.819E+02 0.181E+02 -.386E+01 0.400E+01 -.736E+00 -.219E-03 -.166E-03 0.166E-03
0.320E+02 0.154E+02 -.729E+02 -.332E+02 -.132E+02 0.779E+02 0.118E+01 -.228E+01 -.497E+01 -.215E-03 0.217E-03 0.541E-03
0.675E+02 0.545E+02 0.167E+02 -.722E+02 -.568E+02 -.187E+02 0.468E+01 0.232E+01 0.207E+01 -.771E-04 -.147E-03 0.238E-03
-.546E+02 0.672E+02 -.535E+01 0.564E+02 -.725E+02 0.603E+01 -.183E+01 0.526E+01 -.675E+00 -.952E-04 -.391E-03 0.101E-03
-.414E+02 -.235E+01 0.685E+02 0.411E+02 0.347E+01 -.740E+02 0.264E+00 -.114E+01 0.548E+01 -.375E-03 0.247E-03 -.719E-03
-.768E+02 -.345E+02 -.250E+02 0.805E+02 0.379E+02 0.272E+02 -.381E+01 -.343E+01 -.222E+01 0.286E-04 0.328E-03 0.206E-03
0.804E+02 0.284E+02 -.113E+02 -.842E+02 -.324E+02 0.117E+02 0.386E+01 0.397E+01 -.429E+00 -.895E-03 0.160E-03 0.656E-03
0.448E+02 -.635E+02 -.433E+02 -.463E+02 0.678E+02 0.467E+02 0.153E+01 -.432E+01 -.331E+01 -.354E-03 0.599E-03 0.584E-03
0.411E+02 -.415E+02 0.565E+02 -.411E+02 0.433E+02 -.617E+02 -.391E-01 -.183E+01 0.525E+01 -.125E-03 0.915E-03 -.608E-03
0.679E+02 0.159E+03 0.216E+03 -.694E+02 -.161E+03 -.251E+03 0.144E+01 0.159E+01 0.348E+02 -.371E-02 -.209E-02 -.220E-02
-.141E+03 0.253E+02 -.216E+03 0.136E+03 -.252E+02 0.250E+03 0.493E+01 0.188E-01 -.344E+02 -.104E-02 0.304E-02 0.336E-02
0.346E+02 -.103E+03 -.255E+03 -.194E+02 0.106E+03 0.288E+03 -.152E+02 -.276E+01 -.333E+02 0.440E-02 0.568E-02 0.273E-02
-----------------------------------------------------------------------------------------------
0.470E+01 -.168E+01 0.269E+02 -.142E-13 -.711E-13 -.568E-13 -.468E+01 0.163E+01 -.269E+02 -.825E-02 0.167E-01 0.606E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24441 10.31311 10.29546 0.020237 -0.118983 0.071745
6.45876 11.37874 8.78873 0.085750 0.263642 0.060788
6.97400 12.61939 8.87654 -0.048833 -0.283099 0.001816
5.06852 7.92578 10.72526 -0.016104 0.064373 -0.028302
8.91772 9.86783 10.41790 0.066291 0.025225 0.056147
3.99567 11.52808 11.01027 0.009498 -0.063589 -0.001051
6.12945 11.02050 7.81256 -0.026222 -0.056528 -0.168672
7.08836 13.27494 8.01133 -0.016682 0.032055 -0.104216
7.31730 13.03199 9.82913 -0.006626 0.022186 0.052727
5.82779 7.14025 10.86875 -0.019008 -0.003605 0.004229
4.83835 8.38371 11.70354 -0.011022 -0.072398 -0.018263
4.15066 7.47210 10.31939 0.049678 -0.006496 0.011290
9.27232 8.83351 10.55022 -0.066547 -0.031141 0.007010
8.85058 10.08783 9.33979 0.016111 -0.020591 -0.008401
9.66785 10.54656 10.85796 -0.079070 -0.009847 0.019766
3.23380 10.73393 11.09618 0.038171 -0.001440 0.017300
3.70182 12.36768 11.65694 0.072798 -0.018226 0.044035
4.01299 11.88320 9.96412 -0.041520 0.023908 0.056111
5.53967 8.90403 9.79082 0.006089 0.070609 -0.073881
7.66728 10.05130 11.08324 0.013774 0.093937 0.007763
5.28451 11.05088 11.42287 -0.046764 0.090008 -0.007941
-----------------------------------------------------------------------------------
total drift: 0.013245 -0.030559 -0.006902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4724457221 eV
energy without entropy= -116.4841055303 energy(sigma->0) = -116.47633232
d Force = 0.6527361E-03[-0.310E-04, 0.134E-02] d Energy = 0.6723639E-03-0.196E-04
d Force = 0.2328778E+01[ 0.233E+01, 0.233E+01] d Ewald = 0.2328778E+01 0.346E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1854024E-02 (-0.2856528E-01)
number of electron 53.9999939 magnetization -0.0000000
augmentation part 2.4762786 magnetization -0.0000000
free energy = -0.116474297943E+03 energy without entropy= -0.116485963662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4474573E-03 (-0.6072158E-03)
number of electron 53.9999939 magnetization -0.0000000
augmentation part 2.4764263 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
0.9949
free energy = -0.116474745401E+03 energy without entropy= -0.116486411565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2807266E-04 (-0.2184673E-04)
number of electron 53.9999939 magnetization -0.0000000
augmentation part 2.4763889 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
0.9661 2.0404
free energy = -0.116474717328E+03 energy without entropy= -0.116486383800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1599038E-04 (-0.9556777E-05)
number of electron 53.9999939 magnetization 0.0000000
augmentation part 2.4762338 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
2.2886 1.0169 1.0169
free energy = -0.116474733318E+03 energy without entropy= -0.116486398949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4788893E-05 (-0.2136392E-05)
number of electron 53.9999939 magnetization 0.0000000
augmentation part 2.4762338 magnetization -0.0000000
free energy = -0.116474738107E+03 energy without entropy= -0.116486403556E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8106 2 -58.4990 3 -58.9112 4 -59.5187 5 -59.5427
6 -59.5298 7 -42.0136 8 -42.1472 9 -42.0898 10 -41.7863
11 -41.8142 12 -41.8102 13 -41.7781 14 -41.8574 15 -41.7464
16 -41.7736 17 -41.8234 18 -41.8246 19 -80.2510 20 -80.2793
21 -80.2329
E-fermi : -6.0111 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 -25.4287 1.00000
2 -24.7938 1.00000
3 -24.6999 1.00000
4 -18.8624 1.00000
5 -17.0584 1.00000
6 -16.6416 1.00000
7 -16.4372 1.00000
8 -14.2418 1.00000
9 -12.9084 1.00000
10 -11.7495 1.00000
11 -11.5753 1.00000
12 -11.4600 1.00000
13 -10.8677 1.00000
14 -10.7991 1.00000
15 -10.6455 1.00000
16 -10.4699 1.00000
17 -10.3565 1.00000
18 -10.2835 1.00000
19 -9.7230 1.00000
20 -8.3398 1.00000
21 -7.6972 1.00000
22 -7.4835 1.00000
23 -6.9649 1.00000
24 -6.8689 1.00000
25 -6.7741 1.00000
26 -6.6199 1.00007
27 -6.1794 0.99993
28 -1.7057 -0.00000
29 -0.5055 0.00000
30 -0.1959 0.00000
31 -0.1271 0.00000
32 0.0465 0.00000
33 0.0838 0.00000
34 0.1043 0.00000
35 0.2449 0.00000
36 0.2853 0.00000
37 0.2968 0.00000
38 0.3404 0.00000
39 0.4455 0.00000
40 0.4611 0.00000
41 0.4639 0.00000
42 0.4765 0.00000
43 0.4960 0.00000
44 0.5249 0.00000
45 0.5473 0.00000
46 0.5914 0.00000
47 0.6491 0.00000
48 0.6680 0.00000
49 0.6969 0.00000
50 0.7167 0.00000
51 0.7334 0.00000
52 0.7862 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4287 1.00000
2 -24.7938 1.00000
3 -24.6999 1.00000
4 -18.8624 1.00000
5 -17.0584 1.00000
6 -16.6416 1.00000
7 -16.4372 1.00000
8 -14.2418 1.00000
9 -12.9084 1.00000
10 -11.7495 1.00000
11 -11.5753 1.00000
12 -11.4600 1.00000
13 -10.8677 1.00000
14 -10.7991 1.00000
15 -10.6455 1.00000
16 -10.4699 1.00000
17 -10.3565 1.00000
18 -10.2835 1.00000
19 -9.7230 1.00000
20 -8.3398 1.00000
21 -7.6972 1.00000
22 -7.4835 1.00000
23 -6.9649 1.00000
24 -6.8689 1.00000
25 -6.7741 1.00000
26 -6.6199 1.00007
27 -6.1794 0.99993
28 -1.7057 -0.00000
29 -0.5056 0.00000
30 -0.1959 0.00000
31 -0.1271 0.00000
32 0.0465 0.00000
33 0.0838 0.00000
34 0.1043 0.00000
35 0.2449 0.00000
36 0.2853 0.00000
37 0.2968 0.00000
38 0.3404 0.00000
39 0.4455 0.00000
40 0.4611 0.00000
41 0.4639 0.00000
42 0.4765 0.00000
43 0.4960 0.00000
44 0.5249 0.00000
45 0.5473 0.00000
46 0.5914 0.00000
47 0.6491 0.00000
48 0.6680 0.00000
49 0.6969 0.00000
50 0.7167 0.00000
51 0.7334 0.00000
52 0.7862 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.008 0.000 -0.009 0.015 0.000
27.412 38.260 -0.007 0.011 0.000 -0.013 0.021 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.008 0.011 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
0.015 0.021 0.003 8.125 0.001 0.006 15.168 0.003
0.000 0.001 -0.001 0.001 8.126 -0.001 0.003 15.169
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.005 0.008 0.000 -0.009 0.015 0.000
27.412 38.260 -0.007 0.011 0.000 -0.013 0.021 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.008 0.011 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
0.015 0.021 0.003 8.125 0.001 0.006 15.168 0.003
0.000 0.001 -0.001 0.001 8.126 -0.001 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.471 -5.903 -0.692 1.129 -0.146 0.297 -0.478 0.065
-5.903 3.228 0.517 -0.838 0.101 -0.204 0.325 -0.043
-0.692 0.517 5.216 0.487 -0.012 -1.627 -0.257 0.010
1.129 -0.838 0.487 5.186 0.217 -0.256 -1.614 -0.110
-0.146 0.101 -0.012 0.217 5.648 0.010 -0.111 -1.824
0.297 -0.204 -1.627 -0.256 0.010 0.532 0.114 -0.006
-0.478 0.325 -0.257 -1.614 -0.111 0.114 0.523 0.047
0.065 -0.043 0.010 -0.110 -1.824 -0.006 0.047 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 1234.63845 2162.69162 1259.44852 42.03135 -260.54567 -239.64208
Hartree 1792.40986 2769.38042 2012.67441 12.85630 -217.79119 -201.76498
E(xc) -215.66055 -215.49386 -215.53480 0.26453 -0.08849 0.02925
Local -3584.91418 -5504.08786 -3843.06750 -53.06019 477.44731 439.94954
n-local -87.54661 -93.72141 -95.44471 -1.46294 -1.98872 -2.07509
augment 13.53071 15.49339 15.46450 0.32129 0.44233 0.47711
Kinetic 843.08333 861.32788 862.80373 -0.99509 2.55261 2.99334
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5148493 -3.4656843 -2.7117074 -0.0447285 0.0281881 -0.0329126
in kB -0.4692843 -0.4627201 -0.3620530 -0.0059719 0.0037635 -0.0043943
external PRESSURE = -0.4313525 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.158E+02 -.232E+02 0.469E+02 0.156E+02 0.246E+02 -.490E+02 0.232E+00 -.152E+01 0.220E+01 0.683E-04 -.155E-02 0.210E-02
0.139E+02 -.772E+01 0.151E+03 -.146E+02 0.515E+01 -.149E+03 0.642E+00 0.265E+01 -.182E+01 0.194E-02 0.347E-02 -.180E-02
-.680E+02 -.193E+03 0.751E+02 0.682E+02 0.193E+03 -.752E+02 -.109E+00 -.547E+00 0.169E+00 -.136E-02 -.328E-02 -.395E-02
0.941E+02 0.208E+03 -.808E+02 -.963E+02 -.213E+03 0.848E+02 0.216E+01 0.474E+01 -.412E+01 0.140E-04 -.295E-02 0.544E-03
-.236E+03 0.428E+02 0.353E+02 0.242E+03 -.437E+02 -.381E+02 -.596E+01 0.920E+00 0.292E+01 -.127E-02 -.224E-02 0.278E-02
0.219E+03 -.107E+03 -.172E+02 -.225E+03 0.110E+03 0.156E+02 0.586E+01 -.234E+01 0.152E+01 -.137E-02 0.504E-03 0.495E-02
0.186E+02 0.123E+02 0.833E+02 -.203E+02 -.143E+02 -.885E+02 0.172E+01 0.189E+01 0.504E+01 0.438E-03 0.600E-03 0.359E-03
-.137E+02 -.567E+02 0.575E+02 0.143E+02 0.602E+02 -.622E+02 -.596E+00 -.343E+01 0.454E+01 -.144E-03 -.503E-03 0.564E-04
-.312E+02 -.589E+02 -.369E+02 0.330E+02 0.611E+02 0.419E+02 -.178E+01 -.216E+01 -.498E+01 -.114E-03 -.160E-03 -.116E-03
-.312E+02 0.779E+02 -.173E+02 0.350E+02 -.819E+02 0.180E+02 -.388E+01 0.400E+01 -.728E+00 -.910E-04 -.275E-03 0.239E-03
0.320E+02 0.154E+02 -.728E+02 -.332E+02 -.132E+02 0.778E+02 0.118E+01 -.227E+01 -.497E+01 -.890E-04 -.954E-04 0.697E-03
0.675E+02 0.545E+02 0.168E+02 -.721E+02 -.568E+02 -.188E+02 0.468E+01 0.232E+01 0.208E+01 0.102E-03 -.302E-03 0.310E-03
-.545E+02 0.673E+02 -.544E+01 0.563E+02 -.726E+02 0.612E+01 -.182E+01 0.525E+01 -.679E+00 -.148E-03 -.553E-03 0.347E-03
-.415E+02 -.232E+01 0.685E+02 0.412E+02 0.343E+01 -.740E+02 0.249E+00 -.113E+01 0.548E+01 -.140E-03 -.205E-03 -.297E-03
-.768E+02 -.344E+02 -.250E+02 0.805E+02 0.378E+02 0.273E+02 -.380E+01 -.342E+01 -.222E+01 0.308E-04 -.141E-03 0.422E-03
0.802E+02 0.285E+02 -.114E+02 -.840E+02 -.324E+02 0.118E+02 0.384E+01 0.397E+01 -.432E+00 -.507E-03 -.261E-03 0.812E-03
0.448E+02 -.634E+02 -.434E+02 -.463E+02 0.677E+02 0.468E+02 0.153E+01 -.432E+01 -.332E+01 -.254E-03 0.919E-05 0.641E-03
0.412E+02 -.415E+02 0.564E+02 -.413E+02 0.433E+02 -.616E+02 -.247E-01 -.183E+01 0.524E+01 -.191E-03 0.365E-03 -.465E-04
0.682E+02 0.159E+03 0.216E+03 -.697E+02 -.160E+03 -.251E+03 0.153E+01 0.162E+01 0.348E+02 -.341E-02 -.369E-02 -.424E-02
-.141E+03 0.249E+02 -.216E+03 0.136E+03 -.247E+02 0.250E+03 0.496E+01 -.118E+00 -.344E+02 -.733E-03 0.198E-02 0.528E-02
0.341E+02 -.103E+03 -.254E+03 -.188E+02 0.106E+03 0.288E+03 -.153E+02 -.286E+01 -.332E+02 0.254E-02 0.520E-02 0.357E-02
-----------------------------------------------------------------------------------------------
0.473E+01 -.142E+01 0.269E+02 -.711E-14 0.000E+00 -.114E-12 -.472E+01 0.139E+01 -.269E+02 -.468E-02 -.407E-02 0.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24469 10.31447 10.29499 0.004778 -0.133033 0.040061
6.45969 11.38094 8.78670 0.010626 0.084692 0.028490
6.97433 12.61882 8.87348 0.000474 -0.148799 0.031769
5.06834 7.92442 10.72474 -0.011429 0.120284 -0.068877
8.91719 9.86695 10.41985 0.105798 0.040333 0.060980
3.99564 11.52865 11.01308 -0.007846 -0.082981 -0.030085
6.13014 11.01999 7.80975 -0.009712 -0.038011 -0.121382
7.08831 13.27357 8.00803 -0.010512 0.043365 -0.110717
7.31604 13.03283 9.82671 -0.007114 0.018909 0.034790
5.82880 7.14095 10.86652 -0.006145 -0.021819 0.009890
4.83736 8.38149 11.70340 -0.007646 -0.071140 -0.027225
4.15146 7.47140 10.31669 0.044807 -0.014282 0.017458
9.27019 8.83190 10.55311 -0.068198 -0.021303 0.007290
8.85269 10.08678 9.34150 0.010238 -0.022220 -0.008456
9.66829 10.54580 10.86041 -0.093091 -0.031277 0.009928
3.23498 10.73209 11.09991 0.056771 0.021017 0.014458
3.70169 12.36683 11.66082 0.067827 -0.008556 0.052274
4.01000 11.88496 9.96657 -0.043463 0.016867 0.074293
5.53863 8.90478 9.78880 0.013303 0.080162 -0.019728
7.66727 10.05359 11.08380 -0.007754 0.089115 0.007501
5.28607 11.05412 11.42214 -0.041711 0.078677 -0.002713
-----------------------------------------------------------------------------------
total drift: 0.012259 -0.034858 -0.014141
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4747381072 eV
energy without entropy= -116.4864035562 energy(sigma->0) = -116.47862659
d Force = 0.2273838E-02[ 0.177E-02, 0.278E-02] d Energy = 0.2292385E-02-0.185E-04
d Force = 0.1886308E+01[ 0.189E+01, 0.188E+01] d Ewald = 0.1886308E+01 0.334E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002292 1 .order -0.002274 -0.002776 -0.001772
(g-gl).g = 0.166E-01 g.g = 0.152E-01 gl.gl = 0.119E-01
g(Force) = 0.152E-01 g(Stress)= 0.000E+00 ortho =-0.123E-03
gamma = 1.38985
trial = 0.18505
opt step = 0.51158 (harmonic = 0.51158) maximal distance =0.01070865
next E = -116.476283 (d E = -0.00384)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2240017E-03 (-0.8888256E-01)
number of electron 53.9999940 magnetization -0.0000000
augmentation part 2.4754693 magnetization 0.0000000
free energy = -0.116474957320E+03 energy without entropy= -0.116486635397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1387262E-02 (-0.1888927E-02)
number of electron 53.9999940 magnetization 0.0000000
augmentation part 2.4758038 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9954
0.9954
free energy = -0.116476344582E+03 energy without entropy= -0.116488023600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.9287160E-04 (-0.6579916E-04)
number of electron 53.9999940 magnetization -0.0000000
augmentation part 2.4757030 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
0.9669 2.0764
free energy = -0.116476251710E+03 energy without entropy= -0.116487931385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3319635E-04 (-0.3040889E-04)
number of electron 53.9999940 magnetization -0.0000000
augmentation part 2.4754141 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
2.2928 1.0127 1.0127
free energy = -0.116476284907E+03 energy without entropy= -0.116487963055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.7431252E-05 (-0.7000592E-05)
number of electron 53.9999940 magnetization -0.0000000
augmentation part 2.4754141 magnetization 0.0000000
free energy = -0.116476292338E+03 energy without entropy= -0.116487970255E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8180 2 -58.4922 3 -58.8963 4 -59.5236 5 -59.5458
6 -59.5339 7 -41.9825 8 -42.1437 9 -42.0738 10 -41.8088
11 -41.8246 12 -41.8219 13 -41.7738 14 -41.8562 15 -41.7298
16 -41.7602 17 -41.8304 18 -41.8136 19 -80.2419 20 -80.2870
21 -80.2379
E-fermi : -6.0152 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 -25.4227 1.00000
2 -24.8002 1.00000
3 -24.6831 1.00000
4 -18.8791 1.00000
5 -17.0577 1.00000
6 -16.6450 1.00000
7 -16.4320 1.00000
8 -14.2189 1.00000
9 -12.9050 1.00000
10 -11.7401 1.00000
11 -11.5769 1.00000
12 -11.4587 1.00000
13 -10.8648 1.00000
14 -10.8006 1.00000
15 -10.6448 1.00000
16 -10.4722 1.00000
17 -10.3549 1.00000
18 -10.2835 1.00000
19 -9.7205 1.00000
20 -8.3255 1.00000
21 -7.7011 1.00000
22 -7.4828 1.00000
23 -6.9766 1.00000
24 -6.8642 1.00000
25 -6.7745 1.00000
26 -6.6178 1.00009
27 -6.1835 0.99991
28 -1.6756 -0.00000
29 -0.5055 0.00000
30 -0.1955 0.00000
31 -0.1277 0.00000
32 0.0476 0.00000
33 0.0873 0.00000
34 0.1022 0.00000
35 0.2407 0.00000
36 0.2814 0.00000
37 0.2915 0.00000
38 0.3366 0.00000
39 0.4436 0.00000
40 0.4586 0.00000
41 0.4629 0.00000
42 0.4746 0.00000
43 0.4954 0.00000
44 0.5216 0.00000
45 0.5429 0.00000
46 0.5891 0.00000
47 0.6341 0.00000
48 0.6626 0.00000
49 0.6937 0.00000
50 0.7142 0.00000
51 0.7248 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 -25.4227 1.00000
2 -24.8002 1.00000
3 -24.6831 1.00000
4 -18.8791 1.00000
5 -17.0577 1.00000
6 -16.6450 1.00000
7 -16.4320 1.00000
8 -14.2189 1.00000
9 -12.9050 1.00000
10 -11.7401 1.00000
11 -11.5769 1.00000
12 -11.4587 1.00000
13 -10.8648 1.00000
14 -10.8006 1.00000
15 -10.6448 1.00000
16 -10.4722 1.00000
17 -10.3549 1.00000
18 -10.2835 1.00000
19 -9.7205 1.00000
20 -8.3255 1.00000
21 -7.7011 1.00000
22 -7.4828 1.00000
23 -6.9766 1.00000
24 -6.8642 1.00000
25 -6.7745 1.00000
26 -6.6178 1.00009
27 -6.1835 0.99991
28 -1.6756 -0.00000
29 -0.5055 0.00000
30 -0.1955 0.00000
31 -0.1277 0.00000
32 0.0476 0.00000
33 0.0873 0.00000
34 0.1021 0.00000
35 0.2407 0.00000
36 0.2814 0.00000
37 0.2915 0.00000
38 0.3366 0.00000
39 0.4436 0.00000
40 0.4586 0.00000
41 0.4629 0.00000
42 0.4746 0.00000
43 0.4954 0.00000
44 0.5216 0.00000
45 0.5429 0.00000
46 0.5891 0.00000
47 0.6341 0.00000
48 0.6626 0.00000
49 0.6937 0.00000
50 0.7142 0.00000
51 0.7248 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
19.642 27.412 -0.005 0.008 0.000 -0.009 0.015 0.001
27.412 38.260 -0.007 0.011 0.000 -0.013 0.021 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.008 0.011 0.002 4.355 0.001 0.003 8.125 0.001
0.000 0.000 -0.000 0.001 4.355 -0.001 0.001 8.125
-0.009 -0.013 8.123 0.003 -0.001 15.163 0.006 -0.001
0.015 0.021 0.003 8.125 0.001 0.006 15.167 0.003
0.001 0.001 -0.001 0.001 8.125 -0.001 0.003 15.168
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.005 0.008 0.000 -0.009 0.015 0.001
27.412 38.260 -0.007 0.011 0.000 -0.013 0.021 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.008 0.011 0.002 4.355 0.001 0.003 8.125 0.001
0.000 0.000 -0.000 0.001 4.355 -0.001 0.001 8.125
-0.009 -0.013 8.123 0.003 -0.001 15.163 0.006 -0.001
0.015 0.021 0.003 8.125 0.001 0.006 15.167 0.003
0.001 0.001 -0.001 0.001 8.125 -0.001 0.003 15.168
total augmentation occupancy for first ion, spin component: 1
11.420 -5.873 -0.666 1.152 -0.136 0.286 -0.487 0.061
-5.873 3.212 0.501 -0.852 0.095 -0.198 0.330 -0.041
-0.666 0.501 5.183 0.493 -0.023 -1.615 -0.259 0.014
1.152 -0.852 0.493 5.172 0.219 -0.258 -1.608 -0.111
-0.136 0.095 -0.023 0.219 5.632 0.014 -0.111 -1.818
0.286 -0.198 -1.615 -0.258 0.014 0.527 0.114 -0.007
-0.487 0.330 -0.259 -1.608 -0.111 0.114 0.521 0.047
0.061 -0.041 0.014 -0.111 -1.818 -0.007 0.047 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 1232.61098 2160.67300 1260.15203 41.22492 -258.17050 -239.11697
Hartree 1790.11128 2767.48354 2013.59880 12.61886 -216.62412 -201.29392
E(xc) -215.64004 -215.47306 -215.51290 0.26479 -0.08385 0.02918
Local -3580.50904 -5500.04041 -3844.87232 -52.08393 474.10257 438.92904
n-local -87.54727 -93.73460 -95.40772 -1.47732 -1.96873 -2.06152
augment 13.52282 15.48708 15.45936 0.32437 0.43176 0.47539
Kinetic 843.02404 861.27894 862.64060 -0.95650 2.37391 2.98039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4830750 -3.3813635 -2.9979999 -0.0848037 0.0610332 -0.0584136
in kB -0.4650420 -0.4514620 -0.4002773 -0.0113226 0.0081488 -0.0077991
external PRESSURE = -0.4389271 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.225E+02 0.472E+02 0.153E+02 0.240E+02 -.494E+02 0.190E+00 -.160E+01 0.212E+01 0.383E-03 -.427E-02 0.364E-02
0.144E+02 -.670E+01 0.151E+03 -.152E+02 0.396E+01 -.149E+03 0.609E+00 0.250E+01 -.183E+01 0.371E-02 0.484E-02 -.263E-02
-.686E+02 -.193E+03 0.753E+02 0.688E+02 0.194E+03 -.754E+02 -.968E-01 -.472E+00 0.196E+00 -.203E-02 -.673E-02 -.650E-02
0.936E+02 0.207E+03 -.805E+02 -.957E+02 -.212E+03 0.845E+02 0.214E+01 0.477E+01 -.412E+01 0.586E-03 -.589E-02 0.436E-03
-.236E+03 0.434E+02 0.350E+02 0.242E+03 -.443E+02 -.379E+02 -.594E+01 0.968E+00 0.292E+01 -.121E-02 -.485E-02 0.502E-02
0.220E+03 -.107E+03 -.176E+02 -.225E+03 0.109E+03 0.161E+02 0.587E+01 -.234E+01 0.147E+01 -.237E-02 -.159E-03 0.889E-02
0.186E+02 0.125E+02 0.831E+02 -.202E+02 -.144E+02 -.882E+02 0.170E+01 0.189E+01 0.499E+01 0.818E-03 0.740E-03 0.852E-03
-.137E+02 -.567E+02 0.576E+02 0.143E+02 0.602E+02 -.623E+02 -.592E+00 -.343E+01 0.455E+01 -.180E-03 -.108E-02 0.313E-03
-.311E+02 -.590E+02 -.369E+02 0.328E+02 0.612E+02 0.418E+02 -.176E+01 -.217E+01 -.496E+01 -.582E-04 -.481E-03 -.121E-03
-.314E+02 0.778E+02 -.171E+02 0.353E+02 -.819E+02 0.178E+02 -.391E+01 0.400E+01 -.715E+00 0.170E-05 -.655E-03 0.398E-03
0.319E+02 0.154E+02 -.727E+02 -.331E+02 -.132E+02 0.776E+02 0.119E+01 -.226E+01 -.496E+01 -.634E-04 -.315E-03 0.134E-02
0.674E+02 0.545E+02 0.170E+02 -.720E+02 -.568E+02 -.191E+02 0.469E+01 0.231E+01 0.211E+01 0.172E-03 -.747E-03 0.467E-03
-.543E+02 0.674E+02 -.558E+01 0.560E+02 -.726E+02 0.627E+01 -.181E+01 0.525E+01 -.685E+00 -.180E-03 -.110E-02 0.650E-03
-.416E+02 -.225E+01 0.684E+02 0.414E+02 0.335E+01 -.739E+02 0.222E+00 -.113E+01 0.548E+01 -.772E-04 -.620E-03 -.400E-03
-.767E+02 -.343E+02 -.251E+02 0.804E+02 0.376E+02 0.273E+02 -.379E+01 -.340E+01 -.221E+01 0.243E-03 -.416E-03 0.826E-03
0.800E+02 0.287E+02 -.116E+02 -.837E+02 -.326E+02 0.120E+02 0.380E+01 0.397E+01 -.437E+00 -.830E-03 -.767E-03 0.143E-02
0.449E+02 -.633E+02 -.436E+02 -.463E+02 0.676E+02 0.470E+02 0.154E+01 -.432E+01 -.334E+01 -.428E-03 -.142E-03 0.118E-02
0.414E+02 -.415E+02 0.562E+02 -.415E+02 0.433E+02 -.614E+02 0.665E-03 -.183E+01 0.522E+01 -.335E-03 0.405E-03 -.894E-04
0.686E+02 0.158E+03 0.216E+03 -.703E+02 -.160E+03 -.250E+03 0.168E+01 0.165E+01 0.347E+02 -.541E-02 -.771E-02 -.828E-02
-.140E+03 0.242E+02 -.215E+03 0.135E+03 -.237E+02 0.250E+03 0.502E+01 -.358E+00 -.344E+02 -.731E-03 0.231E-02 0.954E-02
0.334E+02 -.104E+03 -.254E+03 -.179E+02 0.107E+03 0.287E+03 -.155E+02 -.305E+01 -.331E+02 0.548E-02 0.746E-02 0.626E-02
-----------------------------------------------------------------------------------------------
0.479E+01 -.975E+00 0.270E+02 -.711E-14 -.284E-13 0.114E-12 -.477E+01 0.959E+00 -.270E+02 -.250E-02 -.202E-01 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24520 10.31687 10.29415 -0.022942 -0.156060 -0.017296
6.46132 11.38482 8.78311 -0.121066 -0.235395 -0.026254
6.97493 12.61781 8.86809 0.090378 0.093811 0.089248
5.06803 7.92202 10.72382 -0.005962 0.218868 -0.136920
8.91625 9.86542 10.42329 0.175312 0.066620 0.071245
3.99558 11.52967 11.01804 -0.038331 -0.116893 -0.078047
6.13135 11.01908 7.80478 0.018875 -0.005572 -0.040277
7.08823 13.27115 8.00222 0.000217 0.063324 -0.123629
7.31381 13.03432 9.82243 -0.008238 0.012117 0.002356
5.83057 7.14218 10.86258 0.016680 -0.054155 0.018808
4.83561 8.37757 11.70317 -0.001748 -0.069174 -0.043908
4.15288 7.47016 10.31193 0.036315 -0.028031 0.027216
9.26644 8.82904 10.55823 -0.071307 -0.004008 0.006879
8.85641 10.08493 9.34450 -0.000191 -0.025293 -0.008791
9.66908 10.54446 10.86474 -0.118273 -0.069360 -0.008512
3.23707 10.72884 11.10648 0.090033 0.060979 0.008018
3.70146 12.36534 11.66765 0.059394 0.007612 0.065386
4.00473 11.88807 9.97088 -0.046452 0.003149 0.106757
5.53680 8.90610 9.78524 0.024383 0.095113 0.075072
7.66725 10.05764 11.08478 -0.044784 0.082253 0.007117
5.28881 11.05985 11.42086 -0.032292 0.060096 0.005530
-----------------------------------------------------------------------------------
total drift: 0.012709 -0.035893 -0.005719
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4762923380 eV
energy without entropy= -116.4879702549 energy(sigma->0) = -116.48018498
d Force = 0.1561083E-02[-0.415E-05, 0.313E-02] d Energy = 0.1554231E-02 0.685E-05
d Force = 0.3342530E+01[ 0.335E+01, 0.333E+01] d Ewald = 0.3342530E+01-0.399E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2504955E-02 (-0.3741336E-01)
number of electron 53.9999942 magnetization 0.0000000
augmentation part 2.4749340 magnetization -0.0000000
free energy = -0.116478789862E+03 energy without entropy= -0.116490475609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5703787E-03 (-0.7695646E-03)
number of electron 53.9999942 magnetization 0.0000000
augmentation part 2.4753708 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0155
1.0155
free energy = -0.116479360241E+03 energy without entropy= -0.116491050158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2514409E-04 (-0.1837563E-04)
number of electron 53.9999942 magnetization 0.0000000
augmentation part 2.4752226 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6333
0.9852 2.2813
free energy = -0.116479335097E+03 energy without entropy= -0.116491025078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2496562E-04 (-0.1370984E-04)
number of electron 53.9999942 magnetization 0.0000000
augmentation part 2.4750295 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
2.3492 0.9066 0.9066
free energy = -0.116479360062E+03 energy without entropy= -0.116491049537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2704621E-05 (-0.2760952E-05)
number of electron 53.9999942 magnetization 0.0000000
augmentation part 2.4750295 magnetization -0.0000000
free energy = -0.116479362767E+03 energy without entropy= -0.116491053212E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4903 3 -58.8930 4 -59.5320 5 -59.5468
6 -59.5273 7 -41.9700 8 -42.1308 9 -42.0762 10 -41.8040
11 -41.8343 12 -41.8295 13 -41.7766 14 -41.8518 15 -41.7498
16 -41.7655 17 -41.8165 18 -41.8125 19 -80.2528 20 -80.2873
21 -80.2326
E-fermi : -6.0207 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 -25.4218 1.00000
2 -24.7971 1.00000
3 -24.6880 1.00000
4 -18.8702 1.00000
5 -17.0596 1.00000
6 -16.6510 1.00000
7 -16.4302 1.00000
8 -14.2091 1.00000
9 -12.9036 1.00000
10 -11.7439 1.00000
11 -11.5741 1.00000
12 -11.4549 1.00000
13 -10.8630 1.00000
14 -10.7981 1.00000
15 -10.6490 1.00000
16 -10.4743 1.00000
17 -10.3580 1.00000
18 -10.2784 1.00000
19 -9.7154 1.00000
20 -8.3217 1.00000
21 -7.7072 1.00000
22 -7.4838 1.00000
23 -6.9703 1.00000
24 -6.8614 1.00000
25 -6.7766 1.00000
26 -6.6177 1.00010
27 -6.1889 0.99990
28 -1.6710 -0.00000
29 -0.5069 0.00000
30 -0.1969 0.00000
31 -0.1270 0.00000
32 0.0475 0.00000
33 0.0859 0.00000
34 0.1046 0.00000
35 0.2403 0.00000
36 0.2810 0.00000
37 0.2885 0.00000
38 0.3333 0.00000
39 0.4434 0.00000
40 0.4590 0.00000
41 0.4650 0.00000
42 0.4748 0.00000
43 0.4960 0.00000
44 0.5193 0.00000
45 0.5429 0.00000
46 0.5887 0.00000
47 0.6317 0.00000
48 0.6603 0.00000
49 0.6940 0.00000
50 0.7135 0.00000
51 0.7244 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 -25.4218 1.00000
2 -24.7971 1.00000
3 -24.6880 1.00000
4 -18.8702 1.00000
5 -17.0596 1.00000
6 -16.6510 1.00000
7 -16.4302 1.00000
8 -14.2091 1.00000
9 -12.9036 1.00000
10 -11.7439 1.00000
11 -11.5741 1.00000
12 -11.4549 1.00000
13 -10.8630 1.00000
14 -10.7981 1.00000
15 -10.6490 1.00000
16 -10.4743 1.00000
17 -10.3580 1.00000
18 -10.2784 1.00000
19 -9.7154 1.00000
20 -8.3217 1.00000
21 -7.7072 1.00000
22 -7.4838 1.00000
23 -6.9703 1.00000
24 -6.8614 1.00000
25 -6.7766 1.00000
26 -6.6177 1.00010
27 -6.1889 0.99990
28 -1.6710 -0.00000
29 -0.5069 0.00000
30 -0.1970 0.00000
31 -0.1270 0.00000
32 0.0475 0.00000
33 0.0859 0.00000
34 0.1046 0.00000
35 0.2403 0.00000
36 0.2810 0.00000
37 0.2885 0.00000
38 0.3333 0.00000
39 0.4433 0.00000
40 0.4590 0.00000
41 0.4650 0.00000
42 0.4748 0.00000
43 0.4960 0.00000
44 0.5193 0.00000
45 0.5429 0.00000
46 0.5887 0.00000
47 0.6317 0.00000
48 0.6603 0.00000
49 0.6940 0.00000
50 0.7135 0.00000
51 0.7244 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
19.642 27.412 -0.005 0.008 0.000 -0.010 0.015 0.000
27.412 38.260 -0.007 0.011 0.000 -0.014 0.021 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.008 0.011 0.002 4.355 0.001 0.003 8.125 0.001
0.000 0.000 -0.000 0.001 4.355 -0.001 0.001 8.125
-0.010 -0.014 8.123 0.003 -0.001 15.163 0.006 -0.001
0.015 0.021 0.003 8.125 0.001 0.006 15.167 0.003
0.000 0.001 -0.001 0.001 8.125 -0.001 0.003 15.168
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.005 0.008 0.000 -0.010 0.015 0.000
27.412 38.260 -0.007 0.011 0.000 -0.014 0.021 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.008 0.011 0.002 4.355 0.001 0.003 8.125 0.001
0.000 0.000 -0.000 0.001 4.355 -0.001 0.001 8.125
-0.010 -0.014 8.123 0.003 -0.001 15.163 0.006 -0.001
0.015 0.021 0.003 8.125 0.001 0.006 15.167 0.003
0.000 0.001 -0.001 0.001 8.125 -0.001 0.003 15.168
total augmentation occupancy for first ion, spin component: 1
11.411 -5.868 -0.670 1.151 -0.130 0.288 -0.486 0.059
-5.868 3.210 0.503 -0.850 0.091 -0.198 0.329 -0.039
-0.670 0.503 5.183 0.501 -0.016 -1.615 -0.262 0.011
1.151 -0.850 0.501 5.164 0.233 -0.261 -1.606 -0.116
-0.130 0.091 -0.016 0.233 5.629 0.011 -0.117 -1.817
0.288 -0.198 -1.615 -0.261 0.011 0.527 0.116 -0.006
-0.486 0.329 -0.262 -1.606 -0.117 0.116 0.521 0.049
0.059 -0.039 0.011 -0.116 -1.817 -0.006 0.049 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 1231.79559 2159.22291 1260.77066 41.74218 -256.30796 -238.02905
Hartree 1789.17348 2766.19377 2014.21245 12.66057 -215.59558 -200.81781
E(xc) -215.62889 -215.46166 -215.49867 0.26503 -0.08227 0.02865
Local -3578.70554 -5497.31272 -3846.15460 -52.53401 471.33781 437.44709
n-local -87.53176 -93.72587 -95.41076 -1.46430 -1.93825 -2.03026
augment 13.51816 15.48748 15.46209 0.32111 0.42305 0.47028
Kinetic 842.97712 861.21764 862.54949 -1.02906 2.25083 2.93043
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4576889 -3.4342959 -3.1251938 -0.0384787 0.0876323 -0.0006767
in kB -0.4616526 -0.4585293 -0.4172596 -0.0051375 0.0117002 -0.0000903
external PRESSURE = -0.4458138 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.222E+02 0.473E+02 0.152E+02 0.237E+02 -.494E+02 0.169E+00 -.154E+01 0.212E+01 -.912E-04 -.898E-02 0.157E-02
0.146E+02 -.658E+01 0.151E+03 -.153E+02 0.386E+01 -.149E+03 0.632E+00 0.249E+01 -.184E+01 0.514E-03 -.611E-02 -.329E-02
-.688E+02 -.193E+03 0.754E+02 0.690E+02 0.194E+03 -.755E+02 -.127E+00 -.476E+00 0.165E+00 0.193E-02 -.181E-02 -.437E-02
0.934E+02 0.207E+03 -.804E+02 -.955E+02 -.212E+03 0.844E+02 0.216E+01 0.476E+01 -.411E+01 0.466E-03 -.249E-02 -.329E-02
-.236E+03 0.438E+02 0.347E+02 0.242E+03 -.447E+02 -.375E+02 -.598E+01 0.964E+00 0.287E+01 0.222E-02 -.423E-02 0.623E-02
0.220E+03 -.106E+03 -.179E+02 -.226E+03 0.109E+03 0.163E+02 0.588E+01 -.229E+01 0.148E+01 -.200E-02 -.423E-02 0.597E-02
0.185E+02 0.126E+02 0.831E+02 -.201E+02 -.144E+02 -.881E+02 0.169E+01 0.189E+01 0.498E+01 0.207E-03 -.999E-03 -.197E-03
-.136E+02 -.566E+02 0.577E+02 0.142E+02 0.600E+02 -.623E+02 -.581E+00 -.341E+01 0.455E+01 0.382E-03 0.720E-04 -.933E-03
-.309E+02 -.591E+02 -.369E+02 0.327E+02 0.613E+02 0.418E+02 -.175E+01 -.218E+01 -.498E+01 0.841E-03 0.161E-03 0.799E-03
-.314E+02 0.777E+02 -.170E+02 0.353E+02 -.817E+02 0.178E+02 -.390E+01 0.399E+01 -.710E+00 0.585E-03 -.939E-03 -.646E-04
0.319E+02 0.155E+02 -.727E+02 -.331E+02 -.133E+02 0.776E+02 0.119E+01 -.224E+01 -.498E+01 -.153E-03 -.291E-03 0.995E-03
0.673E+02 0.545E+02 0.171E+02 -.720E+02 -.569E+02 -.192E+02 0.468E+01 0.232E+01 0.212E+01 -.920E-04 -.650E-03 -.239E-03
-.541E+02 0.675E+02 -.566E+01 0.558E+02 -.727E+02 0.635E+01 -.178E+01 0.526E+01 -.686E+00 -.252E-04 -.534E-03 0.713E-03
-.417E+02 -.216E+01 0.683E+02 0.415E+02 0.325E+01 -.738E+02 0.216E+00 -.112E+01 0.547E+01 0.338E-03 -.101E-02 0.281E-03
-.768E+02 -.343E+02 -.251E+02 0.805E+02 0.377E+02 0.274E+02 -.381E+01 -.342E+01 -.222E+01 0.870E-05 -.109E-02 0.685E-03
0.799E+02 0.288E+02 -.118E+02 -.836E+02 -.327E+02 0.122E+02 0.380E+01 0.398E+01 -.449E+00 0.130E-03 -.695E-03 0.858E-03
0.448E+02 -.632E+02 -.438E+02 -.463E+02 0.674E+02 0.472E+02 0.152E+01 -.430E+01 -.334E+01 -.200E-03 -.105E-02 0.642E-03
0.416E+02 -.416E+02 0.562E+02 -.416E+02 0.434E+02 -.613E+02 0.164E-01 -.185E+01 0.522E+01 -.416E-03 -.764E-03 0.633E-03
0.689E+02 0.158E+03 0.216E+03 -.706E+02 -.160E+03 -.250E+03 0.175E+01 0.163E+01 0.348E+02 -.893E-03 -.129E-02 -.771E-02
-.140E+03 0.236E+02 -.215E+03 0.135E+03 -.230E+02 0.250E+03 0.500E+01 -.556E+00 -.344E+02 -.164E-04 0.192E-02 0.758E-02
0.328E+02 -.105E+03 -.253E+03 -.171E+02 0.108E+03 0.286E+03 -.157E+02 -.326E+01 -.330E+02 -.892E-03 0.662E-02 0.428E-02
-----------------------------------------------------------------------------------------------
0.492E+01 -.652E+00 0.269E+02 -.639E-13 0.284E-13 -.568E-13 -.491E+01 0.644E+00 -.270E+02 0.284E-02 -.284E-01 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24530 10.31694 10.29346 -0.031226 -0.089935 -0.023050
6.46123 11.38508 8.78060 -0.111959 -0.239793 -0.022794
6.97615 12.61805 8.86550 0.057563 0.076511 0.036698
5.06778 7.92254 10.72196 0.030318 0.179996 -0.142087
8.91729 9.86506 10.42613 0.109041 0.034946 0.029865
3.99518 11.52923 11.02046 -0.034659 -0.058388 -0.043554
6.13229 11.01845 7.80127 0.027109 0.005281 -0.012646
7.08818 13.27021 7.99738 0.005324 0.050603 -0.091440
7.31232 13.03538 9.81975 0.003145 0.020176 0.013412
5.83185 7.14245 10.86027 -0.005639 -0.027250 0.012055
4.83449 8.37445 11.70261 -0.000801 -0.052691 -0.047118
4.15411 7.46912 10.30917 0.029367 -0.026462 0.024070
9.26341 8.82720 10.56152 -0.064838 0.006267 0.011764
8.85876 10.08353 9.34633 0.002253 -0.026804 0.011307
9.66847 10.54297 10.86741 -0.076811 -0.044543 0.014044
3.23923 10.72735 11.11072 0.072157 0.043001 0.006723
3.70186 12.36447 11.67258 0.054934 -0.013863 0.046703
4.00096 11.89006 9.97460 -0.047662 0.001641 0.089290
5.53587 8.90782 9.78369 0.012825 0.072148 0.098150
7.66681 10.06097 11.08547 -0.027853 0.068823 -0.000261
5.29024 11.06403 11.42009 -0.002587 0.020337 -0.011131
-----------------------------------------------------------------------------------
total drift: 0.010607 -0.036555 -0.008420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4793627669 eV
energy without entropy= -116.4910532118 energy(sigma->0) = -116.48325958
d Force = 0.3070258E-02[ 0.269E-02, 0.345E-02] d Energy = 0.3070429E-02-0.171E-06
d Force = 0.1646861E+01[ 0.165E+01, 0.164E+01] d Ewald = 0.1646860E+01 0.513E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003070 1 .order -0.003070 -0.003448 -0.002692
(g-gl).g = 0.162E-01 g.g = 0.179E-01 gl.gl = 0.152E-01
g(Force) = 0.179E-01 g(Stress)= 0.000E+00 ortho =-0.127E-04
gamma = 1.07048
trial = 0.19305
opt step = 0.77220 (harmonic = 0.88094) maximal distance =0.01973887
next E = -116.484160 (d E = -0.00787)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4674351E-03 (-0.3365822E+00)
number of electron 53.9999962 magnetization 0.0000000
augmentation part 2.4730273 magnetization -0.0000000
free energy = -0.116478892627E+03 energy without entropy= -0.116490614556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5235383E-02 (-0.6958903E-02)
number of electron 53.9999962 magnetization 0.0000000
augmentation part 2.4747956 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
0.9955
free energy = -0.116484128010E+03 energy without entropy= -0.116495866486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2926385E-03 (-0.1675901E-03)
number of electron 53.9999962 magnetization 0.0000000
augmentation part 2.4741344 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6354
0.9767 2.2942
free energy = -0.116483835372E+03 energy without entropy= -0.116495572732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1565029E-03 (-0.1311124E-03)
number of electron 53.9999962 magnetization 0.0000000
augmentation part 2.4733855 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.3463 0.9072 0.9072
free energy = -0.116483991875E+03 energy without entropy= -0.116495726723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.5485151E-05 (-0.2682392E-04)
number of electron 53.9999962 magnetization 0.0000000
augmentation part 2.4736159 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
2.4396 1.0801 1.0801 0.7850
free energy = -0.116483997360E+03 energy without entropy= -0.116495736212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3643323E-05 (-0.5412313E-05)
number of electron 53.9999962 magnetization 0.0000000
augmentation part 2.4736159 magnetization -0.0000000
free energy = -0.116483993717E+03 energy without entropy= -0.116495735426E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8209 2 -58.4817 3 -58.8781 4 -59.5531 5 -59.5524
6 -59.5111 7 -41.9354 8 -42.0930 9 -42.0861 10 -41.7870
11 -41.8611 12 -41.8505 13 -41.7844 14 -41.8391 15 -41.8126
16 -41.7804 17 -41.7718 18 -41.8081 19 -80.2901 20 -80.2898
21 -80.2157
E-fermi : -6.0363 XC(G=0): -0.2684 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4200 1.00000
2 -24.7888 1.00000
3 -24.7019 1.00000
4 -18.8414 1.00000
5 -17.0655 1.00000
6 -16.6681 1.00000
7 -16.4244 1.00000
8 -14.1802 1.00000
9 -12.8996 1.00000
10 -11.7563 1.00000
11 -11.5655 1.00000
12 -11.4428 1.00000
13 -10.8569 1.00000
14 -10.7906 1.00000
15 -10.6629 1.00000
16 -10.4794 1.00000
17 -10.3663 1.00000
18 -10.2607 1.00000
19 -9.6995 1.00000
20 -8.3110 1.00000
21 -7.7268 1.00000
22 -7.4867 1.00000
23 -6.9508 1.00000
24 -6.8539 1.00000
25 -6.7837 1.00000
26 -6.6162 1.00016
27 -6.2046 0.99984
28 -1.6575 -0.00000
29 -0.5105 0.00000
30 -0.2006 0.00000
31 -0.1240 0.00000
32 0.0444 0.00000
33 0.0838 0.00000
34 0.1046 0.00000
35 0.2346 0.00000
36 0.2730 0.00000
37 0.2814 0.00000
38 0.3247 0.00000
39 0.4348 0.00000
40 0.4542 0.00000
41 0.4619 0.00000
42 0.4654 0.00000
43 0.4918 0.00000
44 0.5101 0.00000
45 0.5338 0.00000
46 0.5822 0.00000
47 0.6199 0.00000
48 0.6469 0.00000
49 0.6889 0.00000
50 0.7053 0.00000
51 0.7177 0.00000
52 0.7841 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4200 1.00000
2 -24.7888 1.00000
3 -24.7019 1.00000
4 -18.8414 1.00000
5 -17.0655 1.00000
6 -16.6681 1.00000
7 -16.4244 1.00000
8 -14.1802 1.00000
9 -12.8996 1.00000
10 -11.7563 1.00000
11 -11.5655 1.00000
12 -11.4428 1.00000
13 -10.8569 1.00000
14 -10.7906 1.00000
15 -10.6629 1.00000
16 -10.4794 1.00000
17 -10.3663 1.00000
18 -10.2607 1.00000
19 -9.6995 1.00000
20 -8.3110 1.00000
21 -7.7268 1.00000
22 -7.4867 1.00000
23 -6.9508 1.00000
24 -6.8539 1.00000
25 -6.7837 1.00000
26 -6.6162 1.00016
27 -6.2046 0.99984
28 -1.6575 -0.00000
29 -0.5105 0.00000
30 -0.2006 0.00000
31 -0.1240 0.00000
32 0.0444 0.00000
33 0.0838 0.00000
34 0.1046 0.00000
35 0.2346 0.00000
36 0.2730 0.00000
37 0.2814 0.00000
38 0.3247 0.00000
39 0.4348 0.00000
40 0.4542 0.00000
41 0.4619 0.00000
42 0.4654 0.00000
43 0.4918 0.00000
44 0.5101 0.00000
45 0.5337 0.00000
46 0.5822 0.00000
47 0.6199 0.00000
48 0.6469 0.00000
49 0.6889 0.00000
50 0.7053 0.00000
51 0.7177 0.00000
52 0.7841 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.642 27.412 -0.006 0.008 0.000 -0.011 0.015 0.000
27.412 38.260 -0.008 0.011 0.000 -0.015 0.021 0.001
-0.006 -0.008 4.354 0.002 -0.000 8.122 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 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 0.003 -0.000 15.163 0.006 -0.001
0.015 0.021 0.003 8.124 0.002 0.006 15.166 0.003
0.000 0.001 -0.000 0.002 8.125 -0.001 0.003 15.168
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.006 0.008 0.000 -0.011 0.015 0.000
27.412 38.260 -0.008 0.011 0.000 -0.015 0.021 0.001
-0.006 -0.008 4.354 0.002 -0.000 8.122 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 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 0.003 -0.000 15.163 0.006 -0.001
0.015 0.021 0.003 8.124 0.002 0.006 15.166 0.003
0.000 0.001 -0.000 0.002 8.125 -0.001 0.003 15.168
total augmentation occupancy for first ion, spin component: 1
11.386 -5.855 -0.692 1.139 -0.113 0.295 -0.480 0.052
-5.855 3.203 0.514 -0.842 0.081 -0.202 0.325 -0.035
-0.692 0.514 5.184 0.527 0.010 -1.616 -0.271 0.001
1.139 -0.842 0.527 5.140 0.276 -0.270 -1.597 -0.133
-0.113 0.081 0.010 0.276 5.619 0.001 -0.133 -1.813
0.295 -0.202 -1.616 -0.270 0.001 0.528 0.119 -0.002
-0.480 0.325 -0.271 -1.597 -0.133 0.119 0.518 0.056
0.052 -0.035 0.001 -0.133 -1.813 -0.002 0.056 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 1229.25192 2154.90196 1262.59707 43.35790 -250.76037 -234.79436
Hartree 1786.32577 2762.31593 2016.05166 12.81481 -212.50249 -199.38610
E(xc) -215.59257 -215.42436 -215.45365 0.26579 -0.07738 0.02705
Local -3573.15595 -5489.13027 -3849.96961 -53.97584 463.06984 433.02139
n-local -87.48964 -93.69044 -95.42234 -1.43175 -1.86268 -1.94330
augment 13.50679 15.48941 15.47305 0.31079 0.39687 0.45506
Kinetic 842.83430 861.02316 862.27019 -1.25677 1.88782 2.77929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3752467 -3.5704786 -3.5094709 0.0849358 0.1515963 0.1590179
in kB -0.4506453 -0.4767117 -0.4685662 0.0113402 0.0202403 0.0212312
external PRESSURE = -0.4653077 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.150E+02 -.215E+02 0.473E+02 0.149E+02 0.230E+02 -.495E+02 0.105E+00 -.139E+01 0.211E+01 0.308E-02 -.111E-01 0.699E-02
0.151E+02 -.625E+01 0.151E+03 -.159E+02 0.355E+01 -.149E+03 0.703E+00 0.244E+01 -.186E+01 0.428E-02 -.624E-02 -.448E-02
-.695E+02 -.192E+03 0.758E+02 0.697E+02 0.193E+03 -.760E+02 -.215E+00 -.486E+00 0.789E-01 0.490E-02 -.315E-02 -.688E-02
0.929E+02 0.206E+03 -.799E+02 -.950E+02 -.211E+03 0.838E+02 0.221E+01 0.471E+01 -.409E+01 -.197E-02 -.137E-01 0.368E-02
-.235E+03 0.448E+02 0.336E+02 0.241E+03 -.458E+02 -.365E+02 -.610E+01 0.956E+00 0.274E+01 0.550E-02 -.811E-02 0.111E-01
0.221E+03 -.105E+03 -.186E+02 -.227E+03 0.107E+03 0.171E+02 0.592E+01 -.213E+01 0.150E+01 0.492E-03 -.951E-02 0.119E-01
0.182E+02 0.127E+02 0.829E+02 -.198E+02 -.145E+02 -.877E+02 0.166E+01 0.189E+01 0.495E+01 0.626E-03 -.168E-02 -.930E-03
-.135E+02 -.562E+02 0.578E+02 0.140E+02 0.595E+02 -.624E+02 -.548E+00 -.335E+01 0.454E+01 0.810E-03 -.664E-03 -.783E-03
-.306E+02 -.592E+02 -.368E+02 0.323E+02 0.615E+02 0.419E+02 -.171E+01 -.220E+01 -.501E+01 0.139E-02 -.349E-03 0.247E-03
-.315E+02 0.774E+02 -.168E+02 0.353E+02 -.813E+02 0.175E+02 -.387E+01 0.394E+01 -.695E+00 -.232E-03 -.966E-03 0.187E-03
0.319E+02 0.158E+02 -.726E+02 -.331E+02 -.136E+02 0.776E+02 0.121E+01 -.218E+01 -.501E+01 0.171E-03 -.213E-02 0.578E-03
0.670E+02 0.548E+02 0.173E+02 -.717E+02 -.571E+02 -.194E+02 0.467E+01 0.236E+01 0.214E+01 0.109E-02 -.134E-02 0.766E-03
-.534E+02 0.678E+02 -.587E+01 0.551E+02 -.730E+02 0.659E+01 -.171E+01 0.527E+01 -.688E+00 -.451E-04 -.780E-03 0.134E-02
-.418E+02 -.188E+01 0.681E+02 0.416E+02 0.295E+01 -.735E+02 0.198E+00 -.110E+01 0.544E+01 0.103E-02 -.206E-02 0.906E-03
-.770E+02 -.343E+02 -.254E+02 0.809E+02 0.378E+02 0.277E+02 -.386E+01 -.348E+01 -.227E+01 0.958E-04 -.229E-02 0.122E-02
0.797E+02 0.292E+02 -.123E+02 -.835E+02 -.333E+02 0.128E+02 0.380E+01 0.403E+01 -.484E+00 0.460E-03 -.190E-02 0.181E-02
0.447E+02 -.628E+02 -.442E+02 -.461E+02 0.670E+02 0.475E+02 0.149E+01 -.425E+01 -.335E+01 -.463E-04 -.195E-02 0.152E-02
0.420E+02 -.418E+02 0.560E+02 -.421E+02 0.437E+02 -.611E+02 0.640E-01 -.190E+01 0.522E+01 -.489E-03 -.136E-02 0.940E-03
0.696E+02 0.157E+03 0.215E+03 -.715E+02 -.159E+03 -.250E+03 0.194E+01 0.158E+01 0.349E+02 -.242E-02 -.952E-02 -.359E-02
-.140E+03 0.219E+02 -.215E+03 0.135E+03 -.207E+02 0.249E+03 0.493E+01 -.115E+01 -.343E+02 0.191E-02 0.251E-02 0.119E-01
0.309E+02 -.106E+03 -.251E+03 -.146E+02 0.110E+03 0.284E+03 -.162E+02 -.387E+01 -.327E+02 0.362E-02 0.104E-01 0.736E-02
-----------------------------------------------------------------------------------------------
0.529E+01 0.327E+00 0.268E+02 -.782E-13 0.114E-12 -.114E-12 -.531E+01 -.293E+00 -.269E+02 0.243E-01 -.658E-01 0.457E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24562 10.31713 10.29139 -0.056095 0.105906 -0.042382
6.46095 11.38586 8.77306 -0.084629 -0.260306 -0.014869
6.97981 12.61875 8.85775 -0.039157 0.028453 -0.115972
5.06702 7.92410 10.71639 0.134677 0.059241 -0.156676
8.92042 9.86400 10.43464 -0.091175 -0.060920 -0.097521
3.99399 11.52789 11.02769 -0.020516 0.114452 0.061451
6.13512 11.01658 7.79072 0.049888 0.036127 0.066624
7.08803 13.26738 7.98289 0.020918 0.015020 0.002561
7.30786 13.03854 9.81171 0.037045 0.045093 0.046961
5.83568 7.14327 10.85332 -0.070160 0.050134 -0.008196
4.83113 8.36508 11.70093 0.001592 -0.003599 -0.058581
4.15782 7.46598 10.30089 0.007427 -0.022068 0.012862
9.25430 8.82166 10.57142 -0.046803 0.040650 0.025341
8.86582 10.07931 9.35179 0.008952 -0.031526 0.072818
9.66666 10.53848 10.87539 0.048474 0.030996 0.082407
3.24570 10.72289 11.12344 0.021478 -0.009476 0.001516
3.70308 12.36186 11.68739 0.041847 -0.079867 -0.011627
3.98966 11.89605 9.98577 -0.051771 -0.005193 0.041454
5.53307 8.91297 9.77904 -0.020663 0.006565 0.172289
7.66552 10.07097 11.08754 0.026379 0.031248 -0.019512
5.29455 11.07659 11.41781 0.082291 -0.090931 -0.060947
-----------------------------------------------------------------------------------
total drift: 0.009409 -0.032692 -0.001663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4839937167 eV
energy without entropy= -116.4957354263 energy(sigma->0) = -116.48790762
d Force = 0.4749939E-02[ 0.142E-02, 0.808E-02] d Energy = 0.4630950E-02 0.119E-03
d Force = 0.5038133E+01[ 0.511E+01, 0.496E+01] d Ewald = 0.5038122E+01 0.108E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2836093E-02 (-0.5927362E-01)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4738348 magnetization -0.0000000
free energy = -0.116486833453E+03 energy without entropy= -0.116498559378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8551104E-03 (-0.1228816E-02)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4744609 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
1.0192
free energy = -0.116487688564E+03 energy without entropy= -0.116499416927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5678274E-04 (-0.4491653E-04)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4742486 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
0.9983 2.0384
free energy = -0.116487631781E+03 energy without entropy= -0.116499358860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6102573E-04 (-0.1878497E-04)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4741185 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.2976 1.0485 1.0485
free energy = -0.116487692807E+03 energy without entropy= -0.116499419243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1525571E-04 (-0.3773874E-05)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4741819 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
2.4533 1.1854 1.1854 0.7836
free energy = -0.116487708062E+03 energy without entropy= -0.116499435653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7953128E-05 (-0.5460403E-06)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4741819 magnetization -0.0000000
free energy = -0.116487716016E+03 energy without entropy= -0.116499443751E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8184 2 -58.4817 3 -58.8872 4 -59.5532 5 -59.5481
6 -59.5104 7 -41.9521 8 -42.1009 9 -42.0693 10 -41.7870
11 -41.8444 12 -41.8391 13 -41.7910 14 -41.8510 15 -41.8001
16 -41.7834 17 -41.7910 18 -41.8141 19 -80.3030 20 -80.2823
21 -80.2152
E-fermi : -6.0359 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 -25.4265 1.00000
2 -24.7883 1.00000
3 -24.7166 1.00000
4 -18.8176 1.00000
5 -17.0690 1.00000
6 -16.6684 1.00000
7 -16.4283 1.00000
8 -14.1854 1.00000
9 -12.9026 1.00000
10 -11.7719 1.00000
11 -11.5647 1.00000
12 -11.4407 1.00000
13 -10.8569 1.00000
14 -10.7915 1.00000
15 -10.6642 1.00000
16 -10.4833 1.00000
17 -10.3681 1.00000
18 -10.2560 1.00000
19 -9.6837 1.00000
20 -8.3223 1.00000
21 -7.7255 1.00000
22 -7.4882 1.00000
23 -6.9348 1.00000
24 -6.8575 1.00000
25 -6.7813 1.00000
26 -6.6198 1.00015
27 -6.2041 0.99985
28 -1.6773 -0.00000
29 -0.5125 0.00000
30 -0.1990 0.00000
31 -0.1270 0.00000
32 0.0451 0.00000
33 0.0834 0.00000
34 0.1050 0.00000
35 0.2388 0.00000
36 0.2809 0.00000
37 0.2847 0.00000
38 0.3313 0.00000
39 0.4386 0.00000
40 0.4576 0.00000
41 0.4633 0.00000
42 0.4684 0.00000
43 0.4947 0.00000
44 0.5164 0.00000
45 0.5427 0.00000
46 0.5867 0.00000
47 0.6308 0.00000
48 0.6554 0.00000
49 0.6938 0.00000
50 0.7114 0.00000
51 0.7231 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 -25.4265 1.00000
2 -24.7883 1.00000
3 -24.7166 1.00000
4 -18.8176 1.00000
5 -17.0690 1.00000
6 -16.6684 1.00000
7 -16.4283 1.00000
8 -14.1854 1.00000
9 -12.9026 1.00000
10 -11.7719 1.00000
11 -11.5647 1.00000
12 -11.4407 1.00000
13 -10.8569 1.00000
14 -10.7915 1.00000
15 -10.6642 1.00000
16 -10.4833 1.00000
17 -10.3681 1.00000
18 -10.2560 1.00000
19 -9.6837 1.00000
20 -8.3223 1.00000
21 -7.7255 1.00000
22 -7.4882 1.00000
23 -6.9348 1.00000
24 -6.8575 1.00000
25 -6.7813 1.00000
26 -6.6198 1.00015
27 -6.2041 0.99985
28 -1.6773 -0.00000
29 -0.5125 0.00000
30 -0.1990 0.00000
31 -0.1271 0.00000
32 0.0451 0.00000
33 0.0834 0.00000
34 0.1050 0.00000
35 0.2388 0.00000
36 0.2809 0.00000
37 0.2847 0.00000
38 0.3313 0.00000
39 0.4386 0.00000
40 0.4576 0.00000
41 0.4633 0.00000
42 0.4684 0.00000
43 0.4947 0.00000
44 0.5163 0.00000
45 0.5427 0.00000
46 0.5867 0.00000
47 0.6308 0.00000
48 0.6554 0.00000
49 0.6938 0.00000
50 0.7114 0.00000
51 0.7231 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
19.642 27.412 -0.006 0.008 0.000 -0.011 0.015 0.000
27.412 38.260 -0.008 0.011 0.000 -0.015 0.021 0.001
-0.006 -0.008 4.354 0.002 -0.000 8.122 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 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 0.003 -0.000 15.163 0.006 -0.001
0.015 0.021 0.003 8.124 0.002 0.006 15.166 0.003
0.000 0.001 -0.000 0.002 8.125 -0.001 0.003 15.168
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.006 0.008 0.000 -0.011 0.015 0.000
27.412 38.260 -0.008 0.011 0.000 -0.015 0.021 0.001
-0.006 -0.008 4.354 0.002 -0.000 8.122 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 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 0.003 -0.000 15.163 0.006 -0.001
0.015 0.021 0.003 8.124 0.002 0.006 15.166 0.003
0.000 0.001 -0.000 0.002 8.125 -0.001 0.003 15.168
total augmentation occupancy for first ion, spin component: 1
11.407 -5.867 -0.682 1.138 -0.135 0.291 -0.481 0.060
-5.867 3.210 0.508 -0.842 0.094 -0.200 0.326 -0.040
-0.682 0.508 5.196 0.535 0.015 -1.621 -0.274 -0.001
1.138 -0.842 0.535 5.160 0.268 -0.274 -1.604 -0.130
-0.135 0.094 0.015 0.268 5.615 -0.001 -0.130 -1.811
0.291 -0.200 -1.621 -0.274 -0.001 0.530 0.120 -0.001
-0.481 0.326 -0.274 -1.604 -0.130 0.120 0.520 0.054
0.060 -0.040 -0.001 -0.130 -1.811 -0.001 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 1227.65567 2154.62328 1264.27529 43.05154 -249.60071 -235.08502
Hartree 1785.65922 2761.84612 2016.92616 12.67023 -211.35959 -199.09174
E(xc) -215.59642 -215.42427 -215.45528 0.26665 -0.07851 0.02587
Local -3571.02610 -5488.38673 -3852.42364 -53.63566 460.69710 432.89599
n-local -87.49872 -93.70082 -95.42834 -1.44675 -1.83229 -1.95241
augment 13.51280 15.49104 15.48247 0.31397 0.39111 0.45588
Kinetic 842.90256 860.89273 862.29182 -1.26528 1.86659 2.80776
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4468484 -3.7145009 -3.3873592 -0.0452913 0.0836999 0.0563294
in kB -0.4602052 -0.4959408 -0.4522625 -0.0060471 0.0111752 0.0075208
external PRESSURE = -0.4694695 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.213E+02 0.476E+02 0.151E+02 0.228E+02 -.497E+02 0.189E+00 -.142E+01 0.210E+01 -.590E-03 -.382E-02 0.113E-02
0.149E+02 -.666E+01 0.151E+03 -.156E+02 0.412E+01 -.149E+03 0.771E+00 0.257E+01 -.186E+01 -.162E-02 -.645E-02 -.281E-02
-.694E+02 -.192E+03 0.760E+02 0.695E+02 0.192E+03 -.761E+02 -.248E+00 -.540E+00 0.112E+00 0.207E-03 -.783E-03 -.404E-02
0.929E+02 0.207E+03 -.798E+02 -.950E+02 -.212E+03 0.838E+02 0.217E+01 0.471E+01 -.405E+01 0.884E-03 -.323E-02 -.816E-03
-.235E+03 0.453E+02 0.335E+02 0.241E+03 -.463E+02 -.363E+02 -.608E+01 0.100E+01 0.276E+01 -.138E-02 -.466E-02 0.192E-02
0.221E+03 -.105E+03 -.192E+02 -.226E+03 0.107E+03 0.177E+02 0.594E+01 -.215E+01 0.147E+01 -.130E-02 -.179E-02 0.395E-02
0.181E+02 0.126E+02 0.830E+02 -.198E+02 -.145E+02 -.880E+02 0.165E+01 0.188E+01 0.499E+01 0.321E-04 -.824E-03 0.883E-04
-.134E+02 -.560E+02 0.579E+02 0.140E+02 0.594E+02 -.624E+02 -.546E+00 -.334E+01 0.456E+01 0.882E-04 -.153E-05 -.731E-03
-.304E+02 -.592E+02 -.367E+02 0.321E+02 0.614E+02 0.417E+02 -.169E+01 -.219E+01 -.499E+01 0.282E-03 0.192E-03 0.345E-03
-.315E+02 0.775E+02 -.169E+02 0.353E+02 -.814E+02 0.175E+02 -.387E+01 0.395E+01 -.708E+00 0.253E-04 -.189E-03 -.292E-03
0.320E+02 0.160E+02 -.726E+02 -.332E+02 -.139E+02 0.775E+02 0.122E+01 -.214E+01 -.500E+01 0.873E-04 -.380E-03 0.354E-04
0.670E+02 0.549E+02 0.173E+02 -.716E+02 -.572E+02 -.194E+02 0.466E+01 0.237E+01 0.212E+01 0.384E-03 -.325E-03 -.124E-03
-.533E+02 0.679E+02 -.605E+01 0.549E+02 -.732E+02 0.677E+01 -.170E+01 0.529E+01 -.703E+00 -.336E-03 -.652E-03 0.165E-03
-.419E+02 -.184E+01 0.682E+02 0.418E+02 0.292E+01 -.736E+02 0.184E+00 -.110E+01 0.547E+01 -.146E-03 -.103E-02 -.766E-05
-.769E+02 -.342E+02 -.255E+02 0.808E+02 0.377E+02 0.278E+02 -.384E+01 -.347E+01 -.227E+01 0.797E-04 -.761E-03 0.376E-03
0.796E+02 0.294E+02 -.124E+02 -.833E+02 -.335E+02 0.129E+02 0.378E+01 0.405E+01 -.490E+00 -.778E-05 -.354E-03 0.550E-03
0.447E+02 -.628E+02 -.444E+02 -.461E+02 0.670E+02 0.479E+02 0.149E+01 -.426E+01 -.338E+01 -.239E-03 -.760E-03 0.329E-03
0.421E+02 -.419E+02 0.559E+02 -.423E+02 0.438E+02 -.611E+02 0.851E-01 -.191E+01 0.523E+01 -.324E-03 -.460E-03 0.341E-03
0.697E+02 0.157E+03 0.215E+03 -.717E+02 -.158E+03 -.250E+03 0.195E+01 0.134E+01 0.349E+02 -.222E-02 -.250E-02 0.182E-02
-.140E+03 0.210E+02 -.214E+03 0.135E+03 -.196E+02 0.249E+03 0.494E+01 -.140E+01 -.343E+02 0.302E-03 -.720E-03 0.222E-02
0.307E+02 -.107E+03 -.250E+03 -.144E+02 0.111E+03 0.283E+03 -.163E+02 -.401E+01 -.326E+02 0.250E-02 -.142E-02 -.927E-03
-----------------------------------------------------------------------------------------------
0.521E+01 0.784E+00 0.267E+02 0.497E-13 0.426E-13 0.000E+00 -.519E+01 -.785E+00 -.267E+02 -.329E-02 -.309E-01 0.351E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24491 10.31878 10.28998 -0.005964 0.102619 -0.026946
6.45959 11.38227 8.77002 0.042730 0.019656 0.026894
6.98059 12.61944 8.85314 -0.123539 -0.174915 -0.050223
5.06874 7.92556 10.71198 0.052080 0.001973 -0.057407
8.92022 9.86270 10.43637 -0.074743 -0.013440 -0.024501
3.99324 11.52910 11.03130 0.023157 0.049285 0.050994
6.13692 11.01641 7.78778 0.024738 -0.000736 0.014368
7.08829 13.26655 7.97753 0.023843 0.016261 -0.002446
7.30675 13.04039 9.80941 0.021498 0.022574 -0.013435
5.83606 7.14433 10.85061 -0.046139 0.042419 -0.017530
4.82990 8.36153 11.69943 0.012368 -0.003354 -0.087671
4.15931 7.46449 10.29800 0.025507 -0.008005 0.007920
9.25021 8.82021 10.57549 -0.035390 0.021981 0.027183
8.86859 10.07727 9.35492 0.003644 -0.021732 0.024210
9.66671 10.53727 10.87960 0.034615 -0.001170 0.058550
3.24843 10.72108 11.12820 0.018230 -0.005026 0.003268
3.70416 12.35970 11.69273 0.023432 -0.037695 0.023021
3.98467 11.89821 9.99055 -0.050314 0.002685 0.020809
5.53172 8.91499 9.77987 0.002719 0.034045 0.116414
7.66543 10.07515 11.08802 -0.005445 0.022018 -0.047247
5.29738 11.07991 11.41605 0.032973 -0.069445 -0.046225
-----------------------------------------------------------------------------------
total drift: 0.011608 -0.031501 0.002741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4877160155 eV
energy without entropy= -116.4994437514 energy(sigma->0) = -116.49162526
d Force = 0.3678217E-02[ 0.230E-02, 0.505E-02] d Energy = 0.3722299E-02-0.441E-04
d Force = 0.1967917E+00[ 0.207E+00, 0.186E+00] d Ewald = 0.1967868E+00 0.484E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003722 1 .order -0.003678 -0.005052 -0.002304
(g-gl).g = 0.125E-01 g.g = 0.146E-01 gl.gl = 0.179E-01
g(Force) = 0.146E-01 g(Stress)= 0.000E+00 ortho = 0.246E-02
gamma = 0.69878
trial = 0.30888
opt step = 0.53114 (harmonic = 0.56793) maximal distance =0.00918939
next E = -116.488562 (d E = -0.00457)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5583857E-03 (-0.3068536E-01)
number of electron 53.9999989 magnetization 0.0000000
augmentation part 2.4741826 magnetization -0.0000000
free energy = -0.116488266448E+03 energy without entropy= -0.116499983703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4410391E-03 (-0.6352183E-03)
number of electron 53.9999989 magnetization 0.0000000
augmentation part 2.4746465 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0117
1.0117
free energy = -0.116488707487E+03 energy without entropy= -0.116500426167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.3009915E-04 (-0.2314067E-04)
number of electron 53.9999989 magnetization 0.0000000
augmentation part 2.4744912 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
0.9934 2.0458
free energy = -0.116488677388E+03 energy without entropy= -0.116500395009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3135828E-04 (-0.1022726E-04)
number of electron 53.9999989 magnetization 0.0000000
augmentation part 2.4743958 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.2917 1.0409 1.0409
free energy = -0.116488708746E+03 energy without entropy= -0.116500425580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5962329E-05 (-0.1845542E-05)
number of electron 53.9999989 magnetization 0.0000000
augmentation part 2.4743958 magnetization 0.0000000
free energy = -0.116488714709E+03 energy without entropy= -0.116500432073E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4840 3 -58.8948 4 -59.5525 5 -59.5444
6 -59.5104 7 -41.9654 8 -42.1079 9 -42.0595 10 -41.7851
11 -41.8307 12 -41.8285 13 -41.7944 14 -41.8599 15 -41.7894
16 -41.7863 17 -41.8060 18 -41.8205 19 -80.3124 20 -80.2770
21 -80.2148
E-fermi : -6.0353 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 -25.4319 1.00000
2 -24.7906 1.00000
3 -24.7236 1.00000
4 -18.8021 1.00000
5 -17.0713 1.00000
6 -16.6676 1.00000
7 -16.4312 1.00000
8 -14.1904 1.00000
9 -12.9051 1.00000
10 -11.7829 1.00000
11 -11.5642 1.00000
12 -11.4399 1.00000
13 -10.8573 1.00000
14 -10.7916 1.00000
15 -10.6646 1.00000
16 -10.4854 1.00000
17 -10.3694 1.00000
18 -10.2522 1.00000
19 -9.6732 1.00000
20 -8.3313 1.00000
21 -7.7242 1.00000
22 -7.4892 1.00000
23 -6.9248 1.00000
24 -6.8601 1.00000
25 -6.7793 1.00000
26 -6.6226 1.00013
27 -6.2035 0.99987
28 -1.6928 -0.00000
29 -0.5126 0.00000
30 -0.1959 0.00000
31 -0.1292 0.00000
32 0.0456 0.00000
33 0.0835 0.00000
34 0.1065 0.00000
35 0.2433 0.00000
36 0.2874 0.00000
37 0.2879 0.00000
38 0.3375 0.00000
39 0.4448 0.00000
40 0.4590 0.00000
41 0.4662 0.00000
42 0.4734 0.00000
43 0.4961 0.00000
44 0.5197 0.00000
45 0.5506 0.00000
46 0.5906 0.00000
47 0.6401 0.00000
48 0.6608 0.00000
49 0.6980 0.00000
50 0.7181 0.00000
51 0.7286 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 -25.4319 1.00000
2 -24.7906 1.00000
3 -24.7236 1.00000
4 -18.8021 1.00000
5 -17.0713 1.00000
6 -16.6676 1.00000
7 -16.4312 1.00000
8 -14.1904 1.00000
9 -12.9051 1.00000
10 -11.7829 1.00000
11 -11.5642 1.00000
12 -11.4399 1.00000
13 -10.8573 1.00000
14 -10.7916 1.00000
15 -10.6646 1.00000
16 -10.4854 1.00000
17 -10.3694 1.00000
18 -10.2522 1.00000
19 -9.6732 1.00000
20 -8.3313 1.00000
21 -7.7242 1.00000
22 -7.4892 1.00000
23 -6.9248 1.00000
24 -6.8601 1.00000
25 -6.7793 1.00000
26 -6.6226 1.00013
27 -6.2035 0.99987
28 -1.6928 -0.00000
29 -0.5126 0.00000
30 -0.1959 0.00000
31 -0.1292 0.00000
32 0.0456 0.00000
33 0.0835 0.00000
34 0.1065 0.00000
35 0.2434 0.00000
36 0.2874 0.00000
37 0.2879 0.00000
38 0.3375 0.00000
39 0.4448 0.00000
40 0.4590 0.00000
41 0.4662 0.00000
42 0.4735 0.00000
43 0.4961 0.00000
44 0.5197 0.00000
45 0.5506 0.00000
46 0.5906 0.00000
47 0.6401 0.00000
48 0.6608 0.00000
49 0.6980 0.00000
50 0.7181 0.00000
51 0.7286 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
19.642 27.412 -0.006 0.008 0.000 -0.011 0.015 0.000
27.412 38.259 -0.008 0.011 0.000 -0.015 0.021 0.000
-0.006 -0.008 4.354 0.002 -0.000 8.123 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.011 -0.015 8.123 0.003 -0.000 15.163 0.006 -0.001
0.015 0.021 0.003 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
19.642 27.412 -0.006 0.008 0.000 -0.011 0.015 0.000
27.412 38.259 -0.008 0.011 0.000 -0.015 0.021 0.000
-0.006 -0.008 4.354 0.002 -0.000 8.123 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.011 -0.015 8.123 0.003 -0.000 15.163 0.006 -0.001
0.015 0.021 0.003 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
11.422 -5.876 -0.674 1.137 -0.149 0.288 -0.481 0.066
-5.876 3.214 0.503 -0.841 0.102 -0.198 0.326 -0.043
-0.674 0.503 5.205 0.539 0.018 -1.625 -0.276 -0.002
1.137 -0.841 0.539 5.174 0.261 -0.275 -1.609 -0.128
-0.149 0.102 0.018 0.261 5.611 -0.003 -0.128 -1.810
0.288 -0.198 -1.625 -0.275 -0.003 0.531 0.121 -0.001
-0.481 0.326 -0.276 -1.609 -0.128 0.121 0.522 0.054
0.066 -0.043 -0.002 -0.128 -1.810 -0.001 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 1226.48694 2154.43317 1265.47938 42.83692 -248.76617 -235.29104
Hartree 1785.17273 2761.51254 2017.56356 12.56493 -210.53740 -198.88037
E(xc) -215.59887 -215.42374 -215.45611 0.26733 -0.07929 0.02506
Local -3569.46727 -5487.85977 -3854.19234 -53.39189 458.98912 432.80344
n-local -87.50460 -93.71054 -95.43019 -1.45720 -1.80842 -1.96119
augment 13.51757 15.49241 15.48961 0.31625 0.38699 0.45634
Kinetic 842.95592 860.80409 862.30711 -1.26964 1.85239 2.82872
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4934369 -3.8076800 -3.2948234 -0.1333127 0.0372217 -0.0190288
in kB -0.4664254 -0.5083815 -0.4399076 -0.0177992 0.0049697 -0.0025406
external PRESSURE = -0.4715715 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.212E+02 0.478E+02 0.152E+02 0.227E+02 -.499E+02 0.245E+00 -.145E+01 0.210E+01 -.230E-02 -.360E-02 -.116E-03
0.148E+02 -.696E+01 0.151E+03 -.155E+02 0.453E+01 -.149E+03 0.821E+00 0.265E+01 -.186E+01 -.237E-02 -.562E-02 -.397E-02
-.693E+02 -.191E+03 0.761E+02 0.694E+02 0.191E+03 -.763E+02 -.270E+00 -.581E+00 0.133E+00 0.429E-03 0.187E-02 -.453E-02
0.929E+02 0.207E+03 -.798E+02 -.951E+02 -.212E+03 0.838E+02 0.214E+01 0.472E+01 -.402E+01 0.151E-02 -.847E-04 -.327E-02
-.235E+03 0.456E+02 0.333E+02 0.241E+03 -.466E+02 -.361E+02 -.607E+01 0.103E+01 0.278E+01 -.893E-03 -.375E-02 0.610E-03
0.220E+03 -.105E+03 -.196E+02 -.226E+03 0.107E+03 0.182E+02 0.596E+01 -.217E+01 0.144E+01 -.211E-02 0.375E-04 0.328E-02
0.181E+02 0.126E+02 0.831E+02 -.197E+02 -.145E+02 -.881E+02 0.165E+01 0.188E+01 0.502E+01 -.237E-03 -.697E-03 -.389E-03
-.134E+02 -.560E+02 0.579E+02 0.140E+02 0.593E+02 -.625E+02 -.545E+00 -.334E+01 0.456E+01 0.262E-04 0.301E-03 -.739E-03
-.303E+02 -.591E+02 -.366E+02 0.320E+02 0.613E+02 0.415E+02 -.167E+01 -.218E+01 -.498E+01 0.205E-03 0.561E-03 0.347E-03
-.315E+02 0.775E+02 -.169E+02 0.353E+02 -.815E+02 0.176E+02 -.386E+01 0.396E+01 -.718E+00 0.825E-04 -.254E-04 -.434E-03
0.321E+02 0.162E+02 -.726E+02 -.333E+02 -.141E+02 0.775E+02 0.123E+01 -.211E+01 -.499E+01 0.382E-04 0.154E-03 -.425E-04
0.669E+02 0.549E+02 0.172E+02 -.715E+02 -.573E+02 -.193E+02 0.465E+01 0.237E+01 0.211E+01 0.263E-03 0.322E-04 -.353E-03
-.531E+02 0.680E+02 -.617E+01 0.548E+02 -.733E+02 0.691E+01 -.168E+01 0.530E+01 -.713E+00 -.212E-03 -.516E-03 -.957E-04
-.420E+02 -.181E+01 0.682E+02 0.419E+02 0.290E+01 -.737E+02 0.174E+00 -.110E+01 0.549E+01 -.318E-03 -.719E-03 -.390E-03
-.769E+02 -.342E+02 -.256E+02 0.807E+02 0.376E+02 0.279E+02 -.382E+01 -.346E+01 -.227E+01 0.378E-04 -.451E-03 0.169E-03
0.795E+02 0.295E+02 -.126E+02 -.832E+02 -.336E+02 0.131E+02 0.377E+01 0.406E+01 -.494E+00 -.892E-04 0.241E-03 0.297E-03
0.447E+02 -.627E+02 -.446E+02 -.461E+02 0.670E+02 0.481E+02 0.149E+01 -.427E+01 -.341E+01 -.280E-03 -.543E-03 0.140E-04
0.423E+02 -.419E+02 0.558E+02 -.424E+02 0.438E+02 -.611E+02 0.100E+00 -.191E+01 0.524E+01 -.306E-03 -.223E-03 0.249E-03
0.699E+02 0.156E+03 0.215E+03 -.718E+02 -.157E+03 -.250E+03 0.196E+01 0.117E+01 0.349E+02 -.249E-02 0.247E-03 0.765E-04
-.140E+03 0.203E+02 -.214E+03 0.135E+03 -.188E+02 0.249E+03 0.495E+01 -.157E+01 -.343E+02 -.349E-03 0.145E-02 0.155E-02
0.306E+02 -.108E+03 -.250E+03 -.143E+02 0.112E+03 0.283E+03 -.163E+02 -.411E+01 -.325E+02 0.110E-02 0.159E-02 -.143E-02
-----------------------------------------------------------------------------------------------
0.513E+01 0.111E+01 0.265E+02 -.213E-13 0.284E-13 0.568E-13 -.511E+01 -.113E+01 -.265E+02 -.827E-02 -.975E-02 -.916E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24439 10.31997 10.28897 0.027095 0.097465 -0.015405
6.45861 11.37969 8.76784 0.133131 0.215733 0.057148
6.98115 12.61993 8.84981 -0.182356 -0.319999 -0.004651
5.06998 7.92662 10.70881 -0.008026 -0.043498 0.014594
8.92008 9.86176 10.43760 -0.063222 0.020537 0.029134
3.99271 11.52997 11.03390 0.057267 0.003769 0.044244
6.13821 11.01630 7.78567 0.007020 -0.027109 -0.022704
7.08847 13.26595 7.97367 0.026004 0.017315 -0.006022
7.30595 13.04173 9.80776 0.010758 0.006527 -0.055996
5.83634 7.14508 10.84866 -0.028874 0.037176 -0.024092
4.82902 8.35898 11.69835 0.020321 -0.002961 -0.108734
4.16039 7.46341 10.29592 0.038395 0.002096 0.004423
9.24726 8.81916 10.57841 -0.027482 0.008579 0.028759
8.87058 10.07580 9.35716 -0.000162 -0.014839 -0.010317
9.66674 10.53640 10.88262 0.025210 -0.023967 0.041790
3.25040 10.71978 11.13162 0.015977 -0.001779 0.004607
3.70493 12.35814 11.69658 0.010217 -0.007167 0.048359
3.98108 11.89976 9.99399 -0.049415 0.008301 0.006437
5.53075 8.91645 9.78047 0.019124 0.056922 0.072133
7.66536 10.07817 11.08837 -0.028251 0.018451 -0.067575
5.29941 11.08230 11.41478 -0.002731 -0.051553 -0.036133
-----------------------------------------------------------------------------------
total drift: 0.012516 -0.030174 -0.000524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4887147086 eV
energy without entropy= -116.5004320726 energy(sigma->0) = -116.49262050
d Force = 0.9658017E-03[ 0.273E-03, 0.166E-02] d Energy = 0.9986931E-03-0.329E-04
d Force = 0.1546919E+00[ 0.160E+00, 0.149E+00] d Ewald = 0.1546902E+00 0.172E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2041691E-02 (-0.6344643E-01)
number of electron 54.0000005 magnetization 0.0000000
augmentation part 2.4758216 magnetization 0.0000000
free energy = -0.116490750438E+03 energy without entropy= -0.116502465591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8873696E-03 (-0.1271963E-02)
number of electron 54.0000005 magnetization 0.0000000
augmentation part 2.4767824 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
1.0903
free energy = -0.116491637807E+03 energy without entropy= -0.116503351636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5517255E-04 (-0.4605441E-04)
number of electron 54.0000005 magnetization -0.0000000
augmentation part 2.4764210 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
0.9784 2.1037
free energy = -0.116491582635E+03 energy without entropy= -0.116503295399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4781501E-04 (-0.1703913E-04)
number of electron 54.0000005 magnetization -0.0000000
augmentation part 2.4762850 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.3328 1.0204 1.0204
free energy = -0.116491630450E+03 energy without entropy= -0.116503342231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6969183E-05 (-0.2689470E-05)
number of electron 54.0000005 magnetization -0.0000000
augmentation part 2.4762850 magnetization 0.0000000
free energy = -0.116491637419E+03 energy without entropy= -0.116503348896E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8129 2 -58.4777 3 -58.8954 4 -59.5455 5 -59.5413
6 -59.5138 7 -41.9597 8 -42.0819 9 -42.0224 10 -41.7913
11 -41.8212 12 -41.8202 13 -41.7941 14 -41.8683 15 -41.7691
16 -41.7855 17 -41.8265 18 -41.8259 19 -80.3179 20 -80.2732
21 -80.2184
E-fermi : -6.0344 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 -25.4436 1.00000
2 -24.8004 1.00000
3 -24.7334 1.00000
4 -18.8218 1.00000
5 -17.0775 1.00000
6 -16.6700 1.00000
7 -16.4343 1.00000
8 -14.1753 1.00000
9 -12.9097 1.00000
10 -11.7979 1.00000
11 -11.5693 1.00000
12 -11.4397 1.00000
13 -10.8617 1.00000
14 -10.7958 1.00000
15 -10.6667 1.00000
16 -10.4881 1.00000
17 -10.3718 1.00000
18 -10.2532 1.00000
19 -9.6763 1.00000
20 -8.3211 1.00000
21 -7.7170 1.00000
22 -7.4914 1.00000
23 -6.9407 1.00000
24 -6.8561 1.00000
25 -6.7762 1.00000
26 -6.6237 1.00013
27 -6.2027 0.99987
28 -1.6739 -0.00000
29 -0.5132 0.00000
30 -0.1936 0.00000
31 -0.1314 0.00000
32 0.0467 0.00000
33 0.0811 0.00000
34 0.1064 0.00000
35 0.2471 0.00000
36 0.2882 0.00000
37 0.2936 0.00000
38 0.3426 0.00000
39 0.4460 0.00000
40 0.4589 0.00000
41 0.4689 0.00000
42 0.4750 0.00000
43 0.4953 0.00000
44 0.5184 0.00000
45 0.5574 0.00000
46 0.5929 0.00000
47 0.6487 0.00000
48 0.6639 0.00000
49 0.6994 0.00000
50 0.7255 0.00000
51 0.7292 0.00000
52 0.7881 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4436 1.00000
2 -24.8004 1.00000
3 -24.7334 1.00000
4 -18.8218 1.00000
5 -17.0775 1.00000
6 -16.6700 1.00000
7 -16.4343 1.00000
8 -14.1753 1.00000
9 -12.9097 1.00000
10 -11.7979 1.00000
11 -11.5693 1.00000
12 -11.4397 1.00000
13 -10.8617 1.00000
14 -10.7958 1.00000
15 -10.6667 1.00000
16 -10.4881 1.00000
17 -10.3718 1.00000
18 -10.2532 1.00000
19 -9.6763 1.00000
20 -8.3211 1.00000
21 -7.7170 1.00000
22 -7.4914 1.00000
23 -6.9407 1.00000
24 -6.8561 1.00000
25 -6.7762 1.00000
26 -6.6237 1.00013
27 -6.2027 0.99987
28 -1.6739 -0.00000
29 -0.5132 0.00000
30 -0.1936 0.00000
31 -0.1314 0.00000
32 0.0467 0.00000
33 0.0811 0.00000
34 0.1064 0.00000
35 0.2471 0.00000
36 0.2882 0.00000
37 0.2936 0.00000
38 0.3426 0.00000
39 0.4460 0.00000
40 0.4589 0.00000
41 0.4689 0.00000
42 0.4750 0.00000
43 0.4953 0.00000
44 0.5184 0.00000
45 0.5574 0.00000
46 0.5929 0.00000
47 0.6487 0.00000
48 0.6639 0.00000
49 0.6994 0.00000
50 0.7255 0.00000
51 0.7292 0.00000
52 0.7881 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.008 0.000 -0.011 0.015 0.000
27.412 38.259 -0.008 0.011 0.000 -0.015 0.020 0.000
-0.006 -0.008 4.354 0.002 -0.000 8.123 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 8.124 0.001
0.000 0.000 -0.000 0.001 4.355 -0.000 0.001 8.125
-0.011 -0.015 8.123 0.003 -0.000 15.164 0.006 -0.001
0.015 0.020 0.003 8.124 0.001 0.006 15.166 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
19.642 27.412 -0.006 0.008 0.000 -0.011 0.015 0.000
27.412 38.259 -0.008 0.011 0.000 -0.015 0.020 0.000
-0.006 -0.008 4.354 0.002 -0.000 8.123 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 8.124 0.001
0.000 0.000 -0.000 0.001 4.355 -0.000 0.001 8.125
-0.011 -0.015 8.123 0.003 -0.000 15.164 0.006 -0.001
0.015 0.020 0.003 8.124 0.001 0.006 15.166 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
11.460 -5.898 -0.663 1.152 -0.166 0.284 -0.487 0.073
-5.898 3.227 0.497 -0.850 0.113 -0.196 0.330 -0.047
-0.663 0.497 5.220 0.544 0.017 -1.631 -0.278 -0.002
1.152 -0.850 0.544 5.197 0.249 -0.278 -1.617 -0.123
-0.166 0.113 0.017 0.249 5.621 -0.003 -0.124 -1.814
0.284 -0.196 -1.631 -0.278 -0.003 0.534 0.122 -0.001
-0.487 0.330 -0.278 -1.617 -0.124 0.122 0.525 0.052
0.073 -0.047 -0.002 -0.123 -1.814 -0.001 0.052 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 1226.37298 2156.31905 1266.01810 42.60808 -247.99440 -236.16090
Hartree 1785.49043 2762.08261 2018.81315 12.29239 -209.84923 -198.92321
E(xc) -215.63788 -215.45543 -215.49670 0.26950 -0.07922 0.02464
Local -3569.72717 -5489.92930 -3856.24932 -52.86274 457.53629 433.57767
n-local -87.54683 -93.75870 -95.45262 -1.47006 -1.79419 -1.97823
augment 13.52007 15.48704 15.50482 0.31923 0.38425 0.45888
Kinetic 843.21160 860.82105 862.64631 -1.27723 1.85141 2.86387
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3726546 -3.4895356 -3.2721002 -0.1208352 0.0549225 -0.1372805
in kB -0.4502992 -0.4659046 -0.4368737 -0.0161333 0.0073330 -0.0183290
external PRESSURE = -0.4510258 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.211E+02 0.483E+02 0.153E+02 0.227E+02 -.504E+02 0.303E+00 -.151E+01 0.203E+01 -.228E-02 -.166E-02 0.108E-02
0.150E+02 -.617E+01 0.151E+03 -.158E+02 0.357E+01 -.149E+03 0.799E+00 0.262E+01 -.190E+01 0.127E-02 0.205E-02 -.315E-02
-.695E+02 -.192E+03 0.766E+02 0.697E+02 0.192E+03 -.767E+02 -.203E+00 -.436E+00 0.167E+00 -.338E-02 -.602E-02 -.587E-02
0.929E+02 0.208E+03 -.795E+02 -.951E+02 -.213E+03 0.835E+02 0.210E+01 0.474E+01 -.398E+01 0.181E-02 0.101E-03 -.284E-02
-.236E+03 0.461E+02 0.331E+02 0.242E+03 -.471E+02 -.358E+02 -.605E+01 0.108E+01 0.279E+01 -.306E-02 -.394E-02 0.167E-02
0.220E+03 -.104E+03 -.203E+02 -.226E+03 0.107E+03 0.189E+02 0.598E+01 -.219E+01 0.138E+01 -.116E-02 0.813E-03 0.577E-02
0.180E+02 0.127E+02 0.831E+02 -.196E+02 -.146E+02 -.881E+02 0.164E+01 0.187E+01 0.501E+01 0.299E-03 0.263E-03 0.251E-03
-.135E+02 -.559E+02 0.578E+02 0.140E+02 0.592E+02 -.622E+02 -.554E+00 -.333E+01 0.452E+01 -.378E-03 -.638E-03 -.348E-03
-.302E+02 -.593E+02 -.363E+02 0.319E+02 0.614E+02 0.411E+02 -.165E+01 -.219E+01 -.491E+01 -.356E-03 -.163E-03 -.156E-04
-.315E+02 0.776E+02 -.169E+02 0.354E+02 -.816E+02 0.176E+02 -.387E+01 0.398E+01 -.731E+00 -.222E-03 0.421E-03 -.505E-03
0.322E+02 0.164E+02 -.726E+02 -.334E+02 -.143E+02 0.775E+02 0.124E+01 -.208E+01 -.500E+01 0.218E-03 0.339E-03 -.372E-03
0.668E+02 0.551E+02 0.172E+02 -.714E+02 -.574E+02 -.193E+02 0.464E+01 0.239E+01 0.209E+01 0.611E-03 0.272E-03 -.214E-03
-.530E+02 0.681E+02 -.635E+01 0.546E+02 -.734E+02 0.710E+01 -.167E+01 0.530E+01 -.726E+00 -.347E-03 -.751E-03 0.733E-04
-.422E+02 -.172E+01 0.682E+02 0.421E+02 0.282E+01 -.737E+02 0.155E+00 -.110E+01 0.551E+01 -.727E-03 -.491E-03 -.860E-03
-.769E+02 -.340E+02 -.257E+02 0.807E+02 0.374E+02 0.280E+02 -.381E+01 -.344E+01 -.228E+01 0.478E-04 -.196E-03 0.489E-03
0.793E+02 0.297E+02 -.127E+02 -.831E+02 -.338E+02 0.132E+02 0.375E+01 0.407E+01 -.495E+00 -.185E-03 0.351E-03 0.621E-03
0.447E+02 -.627E+02 -.449E+02 -.462E+02 0.670E+02 0.485E+02 0.149E+01 -.429E+01 -.344E+01 -.278E-03 -.345E-03 0.325E-03
0.425E+02 -.419E+02 0.557E+02 -.427E+02 0.438E+02 -.610E+02 0.131E+00 -.192E+01 0.523E+01 -.199E-03 0.189E-03 0.594E-05
0.701E+02 0.155E+03 0.215E+03 -.720E+02 -.156E+03 -.249E+03 0.197E+01 0.931E+00 0.349E+02 -.337E-02 0.405E-02 0.517E-02
-.140E+03 0.195E+02 -.214E+03 0.135E+03 -.177E+02 0.249E+03 0.501E+01 -.178E+01 -.343E+02 -.460E-02 0.560E-02 0.266E-03
0.305E+02 -.108E+03 -.250E+03 -.142E+02 0.112E+03 0.282E+03 -.164E+02 -.415E+01 -.324E+02 0.463E-02 0.103E-02 -.280E-02
-----------------------------------------------------------------------------------------------
0.500E+01 0.141E+01 0.266E+02 -.142E-13 0.426E-13 -.568E-13 -.497E+01 -.143E+01 -.266E+02 -.117E-01 0.129E-02 -.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24408 10.32302 10.28737 0.060420 0.054216 -0.010916
6.45922 11.37934 8.76571 0.039626 0.024919 -0.010515
6.97924 12.61591 8.84522 -0.034564 0.018755 0.055729
5.07155 7.92741 10.70470 -0.075683 -0.060951 0.077011
8.91896 9.86078 10.43972 -0.010863 0.061668 0.088257
3.99281 11.53121 11.03809 0.070449 -0.061911 0.007456
6.14007 11.01574 7.78245 0.007811 -0.035591 -0.000313
7.08910 13.26539 7.96832 0.010076 -0.048210 0.053771
7.30501 13.04364 9.80468 -0.026790 -0.050047 -0.150913
5.83629 7.14666 10.84565 0.017534 0.005801 -0.028145
4.82811 8.35546 11.69529 0.019961 0.005485 -0.095465
4.16241 7.46197 10.29315 0.036777 0.007079 -0.012028
9.24285 8.81786 10.58282 -0.022378 -0.003272 0.029746
8.87329 10.07358 9.36007 -0.003269 -0.005887 -0.045810
9.66716 10.53486 10.88735 -0.002040 -0.060074 0.012485
3.25331 10.71799 11.13636 0.020268 0.010841 0.007992
3.70614 12.35592 11.70252 -0.002159 0.032625 0.082671
3.97548 11.90199 9.99877 -0.043138 0.013018 0.002967
5.52970 8.91926 9.78234 0.042296 0.083482 0.003267
7.66486 10.08254 11.08785 -0.052662 0.015547 -0.069087
5.30215 11.08480 11.41253 -0.051671 -0.007492 0.001842
-----------------------------------------------------------------------------------
total drift: 0.012418 -0.026603 -0.002526
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4916374189 eV
energy without entropy= -116.5033488959 energy(sigma->0) = -116.49554124
d Force = 0.2901573E-02[ 0.137E-02, 0.443E-02] d Energy = 0.2922710E-02-0.211E-04
d Force =-0.2310622E+01[-0.230E+01,-0.232E+01] d Ewald =-0.2310629E+01 0.695E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002923 1 .order -0.002902 -0.004433 -0.001370
(g-gl).g = 0.146E-01 g.g = 0.134E-01 gl.gl = 0.146E-01
g(Force) = 0.134E-01 g(Stress)= 0.000E+00 ortho = 0.123E-02
gamma = 0.99678
trial = 0.30358
opt step = 0.43940 (harmonic = 0.43940) maximal distance =0.00860291
next E = -116.491923 (d E = -0.00321)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1430013E-03 (-0.1271679E-01)
number of electron 54.0000012 magnetization -0.0000000
augmentation part 2.4769639 magnetization 0.0000000
free energy = -0.116491773451E+03 energy without entropy= -0.116503483747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1812515E-03 (-0.2571388E-03)
number of electron 54.0000012 magnetization -0.0000000
augmentation part 2.4773776 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
1.0955
free energy = -0.116491954703E+03 energy without entropy= -0.116503664470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6757286E-05 (-0.8863176E-05)
number of electron 54.0000012 magnetization -0.0000000
augmentation part 2.4773776 magnetization 0.0000000
free energy = -0.116491947945E+03 energy without entropy= -0.116503657404E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8127 2 -58.4770 3 -58.8978 4 -59.5426 5 -59.5389
6 -59.5154 7 -41.9588 8 -42.0722 9 -42.0013 10 -41.7954
11 -41.8145 12 -41.8176 13 -41.7955 14 -41.8693 15 -41.7597
16 -41.7847 17 -41.8389 18 -41.8238 19 -80.3202 20 -80.2729
21 -80.2213
E-fermi : -6.0344 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 -25.4495 1.00000
2 -24.8057 1.00000
3 -24.7378 1.00000
4 -18.8326 1.00000
5 -17.0806 1.00000
6 -16.6712 1.00000
7 -16.4356 1.00000
8 -14.1680 1.00000
9 -12.9116 1.00000
10 -11.8046 1.00000
11 -11.5715 1.00000
12 -11.4401 1.00000
13 -10.8637 1.00000
14 -10.7980 1.00000
15 -10.6679 1.00000
16 -10.4894 1.00000
17 -10.3727 1.00000
18 -10.2540 1.00000
19 -9.6784 1.00000
20 -8.3163 1.00000
21 -7.7138 1.00000
22 -7.4925 1.00000
23 -6.9486 1.00000
24 -6.8543 1.00000
25 -6.7748 1.00000
26 -6.6245 1.00012
27 -6.2027 0.99988
28 -1.6656 -0.00000
29 -0.5136 0.00000
30 -0.1937 0.00000
31 -0.1321 0.00000
32 0.0464 0.00000
33 0.0803 0.00000
34 0.1065 0.00000
35 0.2478 0.00000
36 0.2883 0.00000
37 0.2945 0.00000
38 0.3435 0.00000
39 0.4462 0.00000
40 0.4595 0.00000
41 0.4678 0.00000
42 0.4748 0.00000
43 0.4949 0.00000
44 0.5179 0.00000
45 0.5573 0.00000
46 0.5928 0.00000
47 0.6540 0.00000
48 0.6649 0.00000
49 0.6977 0.00000
50 0.7250 0.00000
51 0.7288 0.00000
52 0.7879 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4495 1.00000
2 -24.8057 1.00000
3 -24.7378 1.00000
4 -18.8326 1.00000
5 -17.0806 1.00000
6 -16.6712 1.00000
7 -16.4356 1.00000
8 -14.1680 1.00000
9 -12.9116 1.00000
10 -11.8046 1.00000
11 -11.5715 1.00000
12 -11.4401 1.00000
13 -10.8637 1.00000
14 -10.7980 1.00000
15 -10.6679 1.00000
16 -10.4894 1.00000
17 -10.3727 1.00000
18 -10.2540 1.00000
19 -9.6784 1.00000
20 -8.3163 1.00000
21 -7.7138 1.00000
22 -7.4925 1.00000
23 -6.9486 1.00000
24 -6.8543 1.00000
25 -6.7748 1.00000
26 -6.6245 1.00012
27 -6.2027 0.99988
28 -1.6656 -0.00000
29 -0.5136 0.00000
30 -0.1937 0.00000
31 -0.1321 0.00000
32 0.0464 0.00000
33 0.0803 0.00000
34 0.1065 0.00000
35 0.2478 0.00000
36 0.2883 0.00000
37 0.2945 0.00000
38 0.3435 0.00000
39 0.4462 0.00000
40 0.4595 0.00000
41 0.4678 0.00000
42 0.4748 0.00000
43 0.4949 0.00000
44 0.5180 0.00000
45 0.5573 0.00000
46 0.5929 0.00000
47 0.6540 0.00000
48 0.6649 0.00000
49 0.6977 0.00000
50 0.7250 0.00000
51 0.7288 0.00000
52 0.7879 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.642 27.412 -0.006 0.008 0.000 -0.011 0.014 0.000
27.412 38.259 -0.008 0.011 0.000 -0.015 0.020 0.000
-0.006 -0.008 4.354 0.002 -0.000 8.123 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 8.124 0.001
0.000 0.000 -0.000 0.001 4.355 -0.000 0.001 8.125
-0.011 -0.015 8.123 0.003 -0.000 15.164 0.006 -0.001
0.014 0.020 0.003 8.124 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
19.642 27.412 -0.006 0.008 0.000 -0.011 0.014 0.000
27.412 38.259 -0.008 0.011 0.000 -0.015 0.020 0.000
-0.006 -0.008 4.354 0.002 -0.000 8.123 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 8.124 0.001
0.000 0.000 -0.000 0.001 4.355 -0.000 0.001 8.125
-0.011 -0.015 8.123 0.003 -0.000 15.164 0.006 -0.001
0.014 0.020 0.003 8.124 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
11.481 -5.911 -0.659 1.163 -0.175 0.282 -0.491 0.076
-5.911 3.235 0.495 -0.856 0.118 -0.195 0.332 -0.049
-0.659 0.495 5.227 0.547 0.017 -1.633 -0.280 -0.002
1.163 -0.856 0.547 5.207 0.244 -0.279 -1.621 -0.122
-0.175 0.118 0.017 0.244 5.626 -0.003 -0.122 -1.816
0.282 -0.195 -1.633 -0.279 -0.003 0.535 0.123 -0.001
-0.491 0.332 -0.280 -1.621 -0.122 0.123 0.526 0.052
0.076 -0.049 -0.002 -0.122 -1.816 -0.001 0.052 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 1226.31047 2157.16503 1266.26064 42.50619 -247.64953 -236.54946
Hartree 1785.62594 2762.35752 2019.38537 12.17172 -209.53586 -198.94557
E(xc) -215.65514 -215.46931 -215.51454 0.27043 -0.07925 0.02445
Local -3569.81737 -5490.87697 -3857.17364 -52.62937 456.87585 433.92836
n-local -87.56494 -93.77855 -95.46711 -1.47517 -1.79127 -1.98671
augment 13.52192 15.48507 15.51265 0.32052 0.38297 0.46028
Kinetic 843.33499 860.82960 862.82064 -1.28048 1.84889 2.88236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2999856 -3.3434589 -3.2318387 -0.1161616 0.0518044 -0.1862945
in kB -0.4405968 -0.4464012 -0.4314982 -0.0155093 0.0069167 -0.0248731
external PRESSURE = -0.4394987 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.156E+02 -.211E+02 0.486E+02 0.153E+02 0.226E+02 -.506E+02 0.333E+00 -.153E+01 0.200E+01 -.248E-02 -.199E-02 -.517E-02
0.151E+02 -.579E+01 0.151E+03 -.159E+02 0.314E+01 -.149E+03 0.788E+00 0.260E+01 -.191E+01 -.967E-02 -.128E-01 0.775E-02
-.696E+02 -.192E+03 0.768E+02 0.698E+02 0.193E+03 -.769E+02 -.175E+00 -.372E+00 0.181E+00 0.865E-03 0.626E-02 0.133E-01
0.929E+02 0.208E+03 -.793E+02 -.951E+02 -.213E+03 0.834E+02 0.208E+01 0.475E+01 -.397E+01 -.285E-02 0.331E-02 0.564E-02
-.236E+03 0.463E+02 0.330E+02 0.242E+03 -.473E+02 -.357E+02 -.604E+01 0.109E+01 0.280E+01 0.225E-02 0.310E-02 -.108E-01
0.220E+03 -.104E+03 -.205E+02 -.226E+03 0.107E+03 0.192E+02 0.599E+01 -.221E+01 0.136E+01 -.133E-02 -.170E-02 -.167E-01
0.180E+02 0.127E+02 0.831E+02 -.196E+02 -.146E+02 -.881E+02 0.163E+01 0.187E+01 0.501E+01 -.148E-02 -.923E-03 0.204E-02
-.135E+02 -.559E+02 0.577E+02 0.141E+02 0.591E+02 -.621E+02 -.558E+00 -.332E+01 0.449E+01 -.294E-04 0.174E-02 0.178E-02
-.302E+02 -.593E+02 -.362E+02 0.318E+02 0.614E+02 0.409E+02 -.165E+01 -.219E+01 -.488E+01 -.326E-03 -.625E-03 0.918E-03
-.315E+02 0.777E+02 -.169E+02 0.354E+02 -.817E+02 0.176E+02 -.387E+01 0.399E+01 -.737E+00 -.282E-03 0.864E-04 0.164E-02
0.322E+02 0.164E+02 -.726E+02 -.335E+02 -.144E+02 0.775E+02 0.124E+01 -.207E+01 -.500E+01 0.924E-04 0.508E-03 0.759E-04
0.668E+02 0.551E+02 0.172E+02 -.714E+02 -.575E+02 -.193E+02 0.464E+01 0.239E+01 0.209E+01 -.331E-03 0.121E-02 0.179E-02
-.529E+02 0.682E+02 -.643E+01 0.546E+02 -.735E+02 0.719E+01 -.166E+01 0.531E+01 -.732E+00 0.129E-02 0.177E-03 -.276E-02
-.423E+02 -.168E+01 0.682E+02 0.422E+02 0.278E+01 -.738E+02 0.146E+00 -.110E+01 0.551E+01 -.808E-03 0.272E-03 -.717E-03
-.769E+02 -.339E+02 -.258E+02 0.806E+02 0.373E+02 0.280E+02 -.380E+01 -.342E+01 -.227E+01 -.498E-03 -.134E-03 -.317E-02
0.793E+02 0.298E+02 -.128E+02 -.830E+02 -.338E+02 0.133E+02 0.374E+01 0.408E+01 -.495E+00 -.872E-03 0.767E-03 -.344E-02
0.447E+02 -.626E+02 -.451E+02 -.462E+02 0.670E+02 0.486E+02 0.149E+01 -.429E+01 -.345E+01 -.117E-02 0.146E-02 -.262E-02
0.426E+02 -.419E+02 0.557E+02 -.428E+02 0.439E+02 -.609E+02 0.144E+00 -.192E+01 0.523E+01 0.123E-02 -.178E-02 -.112E-02
0.702E+02 0.155E+03 0.214E+03 -.721E+02 -.156E+03 -.249E+03 0.198E+01 0.835E+00 0.349E+02 0.680E-02 -.271E-01 -.186E-01
-.140E+03 0.192E+02 -.214E+03 0.135E+03 -.173E+02 0.249E+03 0.504E+01 -.186E+01 -.344E+02 0.365E-02 -.409E-01 -.177E-02
0.305E+02 -.109E+03 -.249E+03 -.142E+02 0.113E+03 0.282E+03 -.164E+02 -.417E+01 -.324E+02 -.368E-01 -.116E-01 0.199E-01
-----------------------------------------------------------------------------------------------
0.496E+01 0.160E+01 0.267E+02 0.000E+00 0.568E-13 -.114E-12 -.490E+01 -.155E+01 -.267E+02 -.428E-01 -.807E-01 -.121E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24395 10.32438 10.28666 0.077818 0.035465 -0.010520
6.45949 11.37918 8.76475 -0.000860 -0.056674 -0.041399
6.97839 12.61412 8.84317 0.029824 0.167825 0.081574
5.07225 7.92777 10.70286 -0.105062 -0.069044 0.105629
8.91846 9.86035 10.44066 0.011207 0.077969 0.115153
3.99286 11.53176 11.03996 0.076378 -0.091084 -0.005979
6.14091 11.01549 7.78102 0.008306 -0.038910 0.010285
7.08939 13.26514 7.96593 0.002861 -0.077285 0.080712
7.30460 13.04449 9.80331 -0.042944 -0.074485 -0.191561
5.83627 7.14737 10.84431 0.037450 -0.007048 -0.030228
4.82771 8.35389 11.69392 0.019851 0.009640 -0.089662
4.16332 7.46133 10.29191 0.036459 0.009974 -0.019474
9.24088 8.81727 10.58479 -0.020369 -0.008055 0.030236
8.87450 10.07259 9.36137 -0.004875 -0.001525 -0.062928
9.66735 10.53418 10.88947 -0.013520 -0.074837 0.000201
3.25461 10.71718 11.13847 0.021910 0.016710 0.009633
3.70668 12.35492 11.70518 -0.007223 0.049796 0.097833
3.97297 11.90299 10.00091 -0.040413 0.015982 0.000120
5.52923 8.92052 9.78318 0.053481 0.095248 -0.028793
7.66464 10.08450 11.08762 -0.065117 0.011536 -0.069208
5.30337 11.08592 11.41152 -0.075163 0.008800 0.018373
-----------------------------------------------------------------------------------
total drift: 0.014107 -0.032312 -0.001174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4919479453 eV
energy without entropy= -116.5036574041 energy(sigma->0) = -116.49585110
d Force = 0.3066632E-03[ 0.283E-06, 0.613E-03] d Energy = 0.3105264E-03-0.386E-05
d Force =-0.1026013E+01[-0.102E+01,-0.103E+01] d Ewald =-0.1026014E+01 0.633E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2175708E-02 (-0.6070056E-01)
number of electron 54.0000023 magnetization -0.0000000
augmentation part 2.4788915 magnetization 0.0000000
free energy = -0.116494130411E+03 energy without entropy= -0.116505842107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8581101E-03 (-0.1202638E-02)
number of electron 54.0000023 magnetization -0.0000000
augmentation part 2.4795835 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
1.1018
free energy = -0.116494988521E+03 energy without entropy= -0.116506699399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.9469384E-05 (-0.3918481E-04)
number of electron 54.0000023 magnetization 0.0000000
augmentation part 2.4792783 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6433
0.9570 2.3297
free energy = -0.116494979051E+03 energy without entropy= -0.116506689930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6126379E-04 (-0.2214205E-04)
number of electron 54.0000023 magnetization 0.0000000
augmentation part 2.4791570 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
2.2597 1.0527 1.0527
free energy = -0.116495040315E+03 energy without entropy= -0.116506751276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9947121E-06 (-0.4205859E-05)
number of electron 54.0000023 magnetization 0.0000000
augmentation part 2.4791570 magnetization -0.0000000
free energy = -0.116495041310E+03 energy without entropy= -0.116506752213E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4724 3 -58.8932 4 -59.5364 5 -59.5427
6 -59.5130 7 -41.9589 8 -42.0632 9 -42.0195 10 -41.8020
11 -41.8380 12 -41.8310 13 -41.7870 14 -41.8581 15 -41.7671
16 -41.7809 17 -41.8195 18 -41.8190 19 -80.3110 20 -80.2790
21 -80.2220
E-fermi : -6.0330 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 -25.4565 1.00000
2 -24.8113 1.00000
3 -24.7449 1.00000
4 -18.8391 1.00000
5 -17.0869 1.00000
6 -16.6808 1.00000
7 -16.4313 1.00000
8 -14.1716 1.00000
9 -12.9186 1.00000
10 -11.8088 1.00000
11 -11.5786 1.00000
12 -11.4462 1.00000
13 -10.8656 1.00000
14 -10.7975 1.00000
15 -10.6732 1.00000
16 -10.4899 1.00000
17 -10.3754 1.00000
18 -10.2583 1.00000
19 -9.6819 1.00000
20 -8.3106 1.00000
21 -7.7159 1.00000
22 -7.4920 1.00000
23 -6.9520 1.00000
24 -6.8516 1.00000
25 -6.7730 1.00000
26 -6.6225 1.00012
27 -6.2013 0.99987
28 -1.6624 -0.00000
29 -0.5156 0.00000
30 -0.1957 0.00000
31 -0.1339 0.00000
32 0.0490 0.00000
33 0.0775 0.00000
34 0.1077 0.00000
35 0.2501 0.00000
36 0.2913 0.00000
37 0.2960 0.00000
38 0.3434 0.00000
39 0.4493 0.00000
40 0.4595 0.00000
41 0.4655 0.00000
42 0.4753 0.00000
43 0.4954 0.00000
44 0.5159 0.00000
45 0.5614 0.00000
46 0.5954 0.00000
47 0.6565 0.00000
48 0.6690 0.00000
49 0.7032 0.00000
50 0.7233 0.00000
51 0.7337 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 -25.4565 1.00000
2 -24.8113 1.00000
3 -24.7449 1.00000
4 -18.8391 1.00000
5 -17.0869 1.00000
6 -16.6808 1.00000
7 -16.4313 1.00000
8 -14.1716 1.00000
9 -12.9186 1.00000
10 -11.8088 1.00000
11 -11.5786 1.00000
12 -11.4462 1.00000
13 -10.8656 1.00000
14 -10.7975 1.00000
15 -10.6732 1.00000
16 -10.4899 1.00000
17 -10.3754 1.00000
18 -10.2583 1.00000
19 -9.6819 1.00000
20 -8.3106 1.00000
21 -7.7159 1.00000
22 -7.4920 1.00000
23 -6.9520 1.00000
24 -6.8516 1.00000
25 -6.7730 1.00000
26 -6.6225 1.00012
27 -6.2013 0.99987
28 -1.6624 -0.00000
29 -0.5156 0.00000
30 -0.1957 0.00000
31 -0.1339 0.00000
32 0.0490 0.00000
33 0.0775 0.00000
34 0.1077 0.00000
35 0.2501 0.00000
36 0.2914 0.00000
37 0.2960 0.00000
38 0.3434 0.00000
39 0.4493 0.00000
40 0.4595 0.00000
41 0.4655 0.00000
42 0.4753 0.00000
43 0.4954 0.00000
44 0.5159 0.00000
45 0.5614 0.00000
46 0.5954 0.00000
47 0.6565 0.00000
48 0.6690 0.00000
49 0.7033 0.00000
50 0.7233 0.00000
51 0.7337 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
19.641 27.411 -0.006 0.008 0.000 -0.010 0.014 0.000
27.411 38.258 -0.008 0.011 0.000 -0.014 0.020 0.001
-0.006 -0.008 4.354 0.002 -0.000 8.123 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 8.125 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.126
-0.010 -0.014 8.123 0.003 -0.000 15.164 0.006 -0.001
0.014 0.020 0.003 8.125 0.002 0.006 15.167 0.003
0.000 0.001 -0.000 0.002 8.126 -0.001 0.003 15.169
pseudopotential strength for first ion, spin component: 2
19.641 27.411 -0.006 0.008 0.000 -0.010 0.014 0.000
27.411 38.258 -0.008 0.011 0.000 -0.014 0.020 0.001
-0.006 -0.008 4.354 0.002 -0.000 8.123 0.003 -0.000
0.008 0.011 0.002 4.355 0.001 0.003 8.125 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.126
-0.010 -0.014 8.123 0.003 -0.000 15.164 0.006 -0.001
0.014 0.020 0.003 8.125 0.002 0.006 15.167 0.003
0.000 0.001 -0.000 0.002 8.126 -0.001 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.535 -5.943 -0.665 1.175 -0.166 0.285 -0.497 0.073
-5.943 3.252 0.498 -0.865 0.113 -0.196 0.336 -0.047
-0.665 0.498 5.241 0.543 0.018 -1.639 -0.279 -0.003
1.175 -0.865 0.543 5.234 0.250 -0.278 -1.630 -0.124
-0.166 0.113 0.018 0.250 5.655 -0.003 -0.124 -1.827
0.285 -0.196 -1.639 -0.278 -0.003 0.537 0.122 -0.001
-0.497 0.336 -0.279 -1.630 -0.124 0.122 0.529 0.052
0.073 -0.047 -0.003 -0.124 -1.827 -0.001 0.052 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 1227.81875 2157.72175 1266.68076 42.21155 -246.44498 -236.36808
Hartree 1786.30914 2762.88323 2020.54589 12.01188 -208.84292 -198.99929
E(xc) -215.69905 -215.51252 -215.56482 0.26953 -0.07617 0.02439
Local -3571.80177 -5491.90078 -3858.95913 -52.18378 455.11872 433.86597
n-local -87.60210 -93.83585 -95.51316 -1.47655 -1.81823 -1.98039
augment 13.51950 15.48752 15.53225 0.32147 0.38304 0.45874
Kinetic 843.47009 860.98462 863.24531 -1.27567 1.81765 2.86569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0412944 -3.2278684 -3.0887518 -0.1215642 0.1371025 -0.1329788
in kB -0.4060577 -0.4309681 -0.4123940 -0.0162306 0.0183052 -0.0177546
external PRESSURE = -0.4164733 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.213E+02 0.490E+02 0.153E+02 0.229E+02 -.510E+02 0.289E+00 -.151E+01 0.199E+01 0.105E-02 -.374E-02 0.143E-02
0.151E+02 -.549E+01 0.152E+03 -.159E+02 0.280E+01 -.150E+03 0.784E+00 0.263E+01 -.191E+01 0.265E-02 -.115E-02 -.197E-02
-.693E+02 -.192E+03 0.771E+02 0.695E+02 0.193E+03 -.773E+02 -.153E+00 -.349E+00 0.153E+00 0.447E-03 -.237E-02 -.275E-02
0.927E+02 0.208E+03 -.786E+02 -.949E+02 -.213E+03 0.826E+02 0.211E+01 0.476E+01 -.397E+01 0.927E-03 -.178E-02 -.588E-05
-.236E+03 0.466E+02 0.325E+02 0.242E+03 -.477E+02 -.352E+02 -.606E+01 0.109E+01 0.275E+01 -.274E-03 -.254E-02 0.442E-02
0.221E+03 -.104E+03 -.211E+02 -.227E+03 0.107E+03 0.197E+02 0.599E+01 -.217E+01 0.134E+01 0.129E-02 -.261E-02 0.470E-02
0.179E+02 0.128E+02 0.832E+02 -.195E+02 -.147E+02 -.882E+02 0.163E+01 0.187E+01 0.502E+01 0.623E-03 -.534E-04 0.507E-03
-.136E+02 -.558E+02 0.578E+02 0.142E+02 0.591E+02 -.622E+02 -.569E+00 -.332E+01 0.449E+01 0.181E-03 -.260E-03 0.172E-03
-.302E+02 -.595E+02 -.361E+02 0.319E+02 0.616E+02 0.409E+02 -.166E+01 -.221E+01 -.490E+01 0.281E-03 -.530E-04 -.104E-03
-.316E+02 0.777E+02 -.168E+02 0.356E+02 -.817E+02 0.175E+02 -.389E+01 0.399E+01 -.734E+00 -.284E-03 0.230E-03 0.197E-04
0.323E+02 0.165E+02 -.727E+02 -.336E+02 -.144E+02 0.777E+02 0.126E+01 -.208E+01 -.504E+01 0.511E-03 -.338E-03 -.273E-03
0.668E+02 0.552E+02 0.174E+02 -.714E+02 -.577E+02 -.195E+02 0.465E+01 0.241E+01 0.210E+01 0.814E-03 -.419E-04 0.374E-03
-.527E+02 0.683E+02 -.656E+01 0.544E+02 -.736E+02 0.733E+01 -.164E+01 0.530E+01 -.733E+00 0.206E-03 -.929E-03 0.535E-03
-.425E+02 -.150E+01 0.681E+02 0.424E+02 0.257E+01 -.736E+02 0.128E+00 -.108E+01 0.550E+01 -.248E-03 -.213E-03 -.894E-03
-.770E+02 -.338E+02 -.259E+02 0.808E+02 0.371E+02 0.282E+02 -.381E+01 -.342E+01 -.229E+01 0.499E-03 0.117E-04 0.824E-03
0.792E+02 0.299E+02 -.129E+02 -.830E+02 -.340E+02 0.135E+02 0.373E+01 0.409E+01 -.499E+00 -.218E-03 -.700E-03 0.612E-03
0.446E+02 -.625E+02 -.453E+02 -.461E+02 0.667E+02 0.488E+02 0.149E+01 -.426E+01 -.345E+01 -.133E-03 0.826E-04 0.815E-03
0.429E+02 -.420E+02 0.555E+02 -.431E+02 0.439E+02 -.607E+02 0.184E+00 -.193E+01 0.522E+01 0.224E-03 -.226E-04 -.614E-03
0.706E+02 0.155E+03 0.214E+03 -.726E+02 -.156E+03 -.249E+03 0.202E+01 0.728E+00 0.347E+02 0.228E-02 0.432E-02 0.420E-02
-.140E+03 0.185E+02 -.214E+03 0.135E+03 -.165E+02 0.248E+03 0.514E+01 -.198E+01 -.343E+02 -.667E-02 0.302E-02 -.426E-04
0.301E+02 -.109E+03 -.249E+03 -.136E+02 0.113E+03 0.281E+03 -.166E+02 -.413E+01 -.323E+02 0.390E-02 -.185E-02 0.784E-03
-----------------------------------------------------------------------------------------------
0.496E+01 0.157E+01 0.269E+02 -.355E-13 -.426E-13 0.000E+00 -.495E+01 -.158E+01 -.269E+02 0.804E-02 -.110E-01 0.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24489 10.32792 10.28493 0.035320 0.010398 -0.012882
6.46008 11.37793 8.76201 -0.014532 -0.064048 -0.056681
6.97700 12.61288 8.83999 0.048187 0.207316 0.017606
5.07211 7.92745 10.70054 -0.049322 -0.036633 0.049415
8.91755 9.86064 10.44456 0.017465 0.039576 0.043805
3.99418 11.53152 11.04396 0.020468 -0.036023 -0.002116
6.14286 11.01433 7.77805 0.004846 -0.048909 0.008329
7.09005 13.26337 7.96200 -0.005029 -0.088330 0.086970
7.30300 13.04517 9.79725 -0.032319 -0.060822 -0.136167
5.83682 7.14879 10.84089 0.061217 -0.026109 -0.029452
4.82714 8.35061 11.68950 -0.001975 0.037820 -0.009190
4.16587 7.46009 10.28890 -0.003539 -0.001488 -0.048516
9.23624 8.81587 10.58957 -0.024076 0.007831 0.033244
8.87706 10.07040 9.36321 0.001739 -0.002286 -0.021146
9.66754 10.53148 10.89409 -0.002264 -0.059794 0.007935
3.25781 10.71570 11.14325 0.013356 0.008497 0.012859
3.70774 12.35354 11.71255 -0.001172 0.022273 0.074817
3.96685 11.90542 10.00558 -0.028582 0.010709 0.009257
5.52907 8.92478 9.78455 0.029442 0.040585 -0.041983
7.66311 10.08896 11.08601 -0.028927 0.018234 -0.025740
5.30484 11.08851 11.40962 -0.040304 0.021204 0.039635
-----------------------------------------------------------------------------------
total drift: 0.017047 -0.018275 -0.000166
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4950413097 eV
energy without entropy= -116.5067522126 energy(sigma->0) = -116.49894494
d Force = 0.3044026E-02[ 0.236E-02, 0.373E-02] d Energy = 0.3093364E-02-0.493E-04
d Force =-0.2485117E+01[-0.247E+01,-0.250E+01] d Ewald =-0.2485125E+01 0.875E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003093 1 .order -0.003044 -0.003728 -0.002360
(g-gl).g = 0.120E-01 g.g = 0.113E-01 gl.gl = 0.134E-01
g(Force) = 0.113E-01 g(Stress)= 0.000E+00 ortho = 0.208E-05
gamma = 0.89625
trial = 0.33074
opt step = 0.71870 (harmonic = 0.90106) maximal distance =0.01600343
next E = -116.496505 (d E = -0.00456)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5101058E-03 (-0.8396712E-01)
number of electron 54.0000037 magnetization 0.0000000
augmentation part 2.4811976 magnetization -0.0000000
free energy = -0.116495550421E+03 energy without entropy= -0.116507264589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1227073E-02 (-0.1698472E-02)
number of electron 54.0000037 magnetization 0.0000000
augmentation part 2.4820341 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
1.0790
free energy = -0.116496777494E+03 energy without entropy= -0.116508491247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2023510E-04 (-0.5362985E-04)
number of electron 54.0000037 magnetization 0.0000000
augmentation part 2.4816564 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6335
0.9564 2.3106
free energy = -0.116496757258E+03 energy without entropy= -0.116508471130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7146205E-04 (-0.3134425E-04)
number of electron 54.0000037 magnetization -0.0000000
augmentation part 2.4814640 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
2.2424 1.0508 1.0508
free energy = -0.116496828720E+03 energy without entropy= -0.116508542578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1304134E-06 (-0.6070487E-05)
number of electron 54.0000037 magnetization -0.0000000
augmentation part 2.4814640 magnetization 0.0000000
free energy = -0.116496828590E+03 energy without entropy= -0.116508542582E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7894 2 -58.4682 3 -58.8899 4 -59.5292 5 -59.5466
6 -59.5090 7 -41.9606 8 -42.0543 9 -42.0363 10 -41.8113
11 -41.8640 12 -41.8483 13 -41.7796 14 -41.8424 15 -41.7769
16 -41.7744 17 -41.7978 18 -41.8064 19 -80.3009 20 -80.2867
21 -80.2227
E-fermi : -6.0313 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 -25.4654 1.00000
2 -24.8209 1.00000
3 -24.7494 1.00000
4 -18.8479 1.00000
5 -17.0946 1.00000
6 -16.6921 1.00000
7 -16.4255 1.00000
8 -14.1752 1.00000
9 -12.9262 1.00000
10 -11.8137 1.00000
11 -11.5862 1.00000
12 -11.4534 1.00000
13 -10.8673 1.00000
14 -10.7972 1.00000
15 -10.6794 1.00000
16 -10.4907 1.00000
17 -10.3775 1.00000
18 -10.2628 1.00000
19 -9.6864 1.00000
20 -8.3035 1.00000
21 -7.7180 1.00000
22 -7.4912 1.00000
23 -6.9563 1.00000
24 -6.8486 1.00000
25 -6.7700 1.00000
26 -6.6198 1.00013
27 -6.1996 0.99987
28 -1.6585 -0.00000
29 -0.5168 0.00000
30 -0.1986 0.00000
31 -0.1328 0.00000
32 0.0511 0.00000
33 0.0759 0.00000
34 0.1072 0.00000
35 0.2492 0.00000
36 0.2861 0.00000
37 0.2952 0.00000
38 0.3401 0.00000
39 0.4449 0.00000
40 0.4602 0.00000
41 0.4617 0.00000
42 0.4751 0.00000
43 0.4948 0.00000
44 0.5113 0.00000
45 0.5572 0.00000
46 0.5928 0.00000
47 0.6510 0.00000
48 0.6702 0.00000
49 0.7005 0.00000
50 0.7172 0.00000
51 0.7356 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 -25.4654 1.00000
2 -24.8209 1.00000
3 -24.7494 1.00000
4 -18.8479 1.00000
5 -17.0946 1.00000
6 -16.6921 1.00000
7 -16.4255 1.00000
8 -14.1752 1.00000
9 -12.9262 1.00000
10 -11.8137 1.00000
11 -11.5862 1.00000
12 -11.4534 1.00000
13 -10.8673 1.00000
14 -10.7972 1.00000
15 -10.6794 1.00000
16 -10.4907 1.00000
17 -10.3775 1.00000
18 -10.2628 1.00000
19 -9.6864 1.00000
20 -8.3035 1.00000
21 -7.7180 1.00000
22 -7.4912 1.00000
23 -6.9563 1.00000
24 -6.8486 1.00000
25 -6.7700 1.00000
26 -6.6198 1.00013
27 -6.1996 0.99987
28 -1.6585 -0.00000
29 -0.5168 0.00000
30 -0.1986 0.00000
31 -0.1328 0.00000
32 0.0511 0.00000
33 0.0759 0.00000
34 0.1072 0.00000
35 0.2492 0.00000
36 0.2861 0.00000
37 0.2952 0.00000
38 0.3401 0.00000
39 0.4449 0.00000
40 0.4602 0.00000
41 0.4617 0.00000
42 0.4751 0.00000
43 0.4948 0.00000
44 0.5113 0.00000
45 0.5572 0.00000
46 0.5927 0.00000
47 0.6510 0.00000
48 0.6701 0.00000
49 0.7005 0.00000
50 0.7171 0.00000
51 0.7356 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
19.641 27.410 -0.005 0.008 0.000 -0.010 0.014 0.001
27.410 38.257 -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 4.355 0.001 0.004 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 0.004 -0.000 15.165 0.006 -0.001
0.014 0.020 0.004 8.125 0.002 0.006 15.167 0.003
0.001 0.001 -0.000 0.002 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 -0.010 0.014 0.001
27.410 38.257 -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 4.355 0.001 0.004 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 0.004 -0.000 15.165 0.006 -0.001
0.014 0.020 0.004 8.125 0.002 0.006 15.167 0.003
0.001 0.001 -0.000 0.002 8.126 -0.001 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.604 -5.984 -0.673 1.191 -0.155 0.288 -0.504 0.068
-5.984 3.276 0.503 -0.875 0.106 -0.198 0.340 -0.045
-0.673 0.503 5.259 0.539 0.020 -1.646 -0.278 -0.004
1.191 -0.875 0.539 5.265 0.258 -0.277 -1.641 -0.127
-0.155 0.106 0.020 0.258 5.690 -0.004 -0.127 -1.840
0.288 -0.198 -1.646 -0.277 -0.004 0.540 0.122 -0.000
-0.504 0.340 -0.278 -1.641 -0.127 0.122 0.533 0.054
0.068 -0.045 -0.004 -0.127 -1.840 -0.000 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 1229.55890 2158.36223 1267.17928 41.86513 -245.02485 -236.15730
Hartree 1787.07664 2763.50502 2021.91630 11.83536 -208.02417 -199.06249
E(xc) -215.75000 -215.56242 -215.62327 0.26847 -0.07264 0.02425
Local -3574.05900 -5493.09436 -3861.06154 -51.67436 453.04114 433.79658
n-local -87.64793 -93.91337 -95.57455 -1.47594 -1.84744 -1.97621
augment 13.51733 15.49051 15.55587 0.32237 0.38297 0.45727
Kinetic 843.63054 861.16039 863.75833 -1.27197 1.77943 2.84705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7293702 -3.1078540 -2.9054391 -0.1309314 0.2344423 -0.0708538
in kB -0.3644113 -0.4149444 -0.3879191 -0.0174813 0.0313015 -0.0094600
external PRESSURE = -0.3890916 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.217E+02 0.495E+02 0.152E+02 0.231E+02 -.515E+02 0.229E+00 -.147E+01 0.196E+01 0.247E-02 -.452E-02 0.262E-02
0.150E+02 -.512E+01 0.152E+03 -.158E+02 0.239E+01 -.150E+03 0.777E+00 0.266E+01 -.192E+01 0.399E-02 -.137E-02 -.181E-02
-.690E+02 -.192E+03 0.776E+02 0.692E+02 0.193E+03 -.777E+02 -.126E+00 -.320E+00 0.118E+00 0.147E-02 -.276E-02 -.279E-02
0.925E+02 0.209E+03 -.777E+02 -.947E+02 -.213E+03 0.816E+02 0.213E+01 0.478E+01 -.397E+01 0.140E-02 -.307E-02 0.102E-02
-.237E+03 0.470E+02 0.320E+02 0.243E+03 -.481E+02 -.347E+02 -.609E+01 0.109E+01 0.269E+01 -.179E-03 -.264E-02 0.573E-02
0.221E+03 -.105E+03 -.217E+02 -.227E+03 0.107E+03 0.204E+02 0.599E+01 -.213E+01 0.131E+01 0.293E-02 -.357E-02 0.563E-02
0.178E+02 0.129E+02 0.832E+02 -.195E+02 -.148E+02 -.882E+02 0.162E+01 0.186E+01 0.502E+01 0.884E-03 -.749E-04 0.605E-03
-.137E+02 -.558E+02 0.578E+02 0.143E+02 0.590E+02 -.622E+02 -.582E+00 -.331E+01 0.448E+01 0.414E-03 -.222E-03 0.224E-03
-.303E+02 -.597E+02 -.360E+02 0.319E+02 0.619E+02 0.409E+02 -.167E+01 -.225E+01 -.492E+01 0.625E-03 -.568E-04 0.427E-04
-.318E+02 0.777E+02 -.167E+02 0.358E+02 -.817E+02 0.174E+02 -.391E+01 0.399E+01 -.730E+00 -.248E-03 0.127E-03 0.235E-03
0.324E+02 0.166E+02 -.728E+02 -.337E+02 -.144E+02 0.780E+02 0.127E+01 -.209E+01 -.509E+01 0.741E-03 -.597E-03 -.104E-03
0.667E+02 0.554E+02 0.176E+02 -.714E+02 -.579E+02 -.198E+02 0.467E+01 0.244E+01 0.212E+01 0.953E-03 -.291E-03 0.590E-03
-.525E+02 0.684E+02 -.672E+01 0.541E+02 -.737E+02 0.749E+01 -.161E+01 0.530E+01 -.734E+00 0.286E-03 -.102E-02 0.733E-03
-.427E+02 -.128E+01 0.680E+02 0.426E+02 0.233E+01 -.734E+02 0.108E+00 -.106E+01 0.547E+01 -.122E-03 -.219E-03 -.853E-03
-.771E+02 -.336E+02 -.261E+02 0.809E+02 0.369E+02 0.284E+02 -.384E+01 -.341E+01 -.230E+01 0.638E-03 0.855E-04 0.105E-02
0.792E+02 0.300E+02 -.131E+02 -.829E+02 -.341E+02 0.136E+02 0.373E+01 0.410E+01 -.504E+00 -.138E-03 -.105E-02 0.762E-03
0.446E+02 -.622E+02 -.455E+02 -.461E+02 0.665E+02 0.490E+02 0.148E+01 -.423E+01 -.345E+01 0.558E-04 0.771E-04 0.101E-02
0.433E+02 -.421E+02 0.554E+02 -.435E+02 0.440E+02 -.605E+02 0.232E+00 -.194E+01 0.520E+01 0.474E-03 -.811E-04 -.737E-03
0.711E+02 0.155E+03 0.213E+03 -.732E+02 -.156E+03 -.248E+03 0.208E+01 0.607E+00 0.345E+02 0.362E-02 0.335E-02 0.541E-02
-.140E+03 0.177E+02 -.214E+03 0.135E+03 -.155E+02 0.248E+03 0.526E+01 -.212E+01 -.342E+02 -.584E-02 0.233E-02 0.214E-02
0.296E+02 -.110E+03 -.249E+03 -.129E+02 0.114E+03 0.281E+03 -.167E+02 -.410E+01 -.322E+02 0.649E-02 -.343E-02 0.233E-02
-----------------------------------------------------------------------------------------------
0.498E+01 0.161E+01 0.271E+02 -.213E-13 -.142E-13 -.568E-13 -.499E+01 -.160E+01 -.272E+02 0.209E-01 -.190E-01 0.238E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24600 10.33207 10.28290 -0.024477 -0.015781 -0.018409
6.46077 11.37646 8.75879 -0.029305 -0.070186 -0.078116
6.97538 12.61142 8.83626 0.069884 0.252876 -0.059391
5.07194 7.92707 10.69781 0.019155 0.006846 -0.019165
8.91648 9.86098 10.44914 0.023805 -0.007156 -0.038171
3.99573 11.53123 11.04864 -0.046698 0.026658 0.004705
6.14515 11.01296 7.77456 0.001542 -0.060292 0.007122
7.09083 13.26128 7.95740 -0.013917 -0.101049 0.095168
7.30113 13.04596 9.79015 -0.018538 -0.043437 -0.068754
5.83746 7.15047 10.83688 0.088751 -0.047132 -0.028291
4.82647 8.34676 11.68432 -0.027700 0.071730 0.086931
4.16888 7.45863 10.28536 -0.049856 -0.014443 -0.082314
9.23081 8.81423 10.59519 -0.027829 0.027012 0.037196
8.88007 10.06783 9.36536 0.009407 -0.002737 0.027155
9.66776 10.52832 10.89951 0.012017 -0.041076 0.018651
3.26155 10.71395 11.14885 0.003473 -0.001176 0.017101
3.70898 12.35193 11.72118 0.007015 -0.010627 0.047816
3.95967 11.90828 10.01105 -0.013937 0.004709 0.020202
5.52887 8.92979 9.78615 0.002771 -0.026145 -0.059145
7.66132 10.09418 11.08412 0.013821 0.020600 0.024850
5.30656 11.09153 11.40738 0.000616 0.030805 0.064860
-----------------------------------------------------------------------------------
total drift: 0.011290 -0.008105 -0.007128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4968285900 eV
energy without entropy= -116.5085425819 energy(sigma->0) = -116.50073325
d Force = 0.1802840E-02[ 0.838E-03, 0.277E-02] d Energy = 0.1787280E-02 0.156E-04
d Force =-0.2879130E+01[-0.286E+01,-0.290E+01] d Ewald =-0.2879143E+01 0.136E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8299202E-04 (-0.1580386E-01)
number of electron 54.0000042 magnetization -0.0000000
augmentation part 2.4824315 magnetization 0.0000000
free energy = -0.116496745728E+03 energy without entropy= -0.116508461222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2350641E-03 (-0.3215728E-03)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4827564 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0895
1.0895
free energy = -0.116496980793E+03 energy without entropy= -0.116508696266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3086447E-05 (-0.1030725E-04)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4826022 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6270
0.9546 2.2994
free energy = -0.116496977706E+03 energy without entropy= -0.116508693413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1621372E-04 (-0.5649692E-05)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4825260 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
2.2384 1.0710 1.0710
free energy = -0.116496993920E+03 energy without entropy= -0.116508709766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1675141E-05 (-0.1045871E-05)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4825260 magnetization 0.0000000
free energy = -0.116496995595E+03 energy without entropy= -0.116508711534E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7841 2 -58.4664 3 -58.8883 4 -59.5269 5 -59.5477
6 -59.5061 7 -41.9605 8 -42.0496 9 -42.0424 10 -41.8157
11 -41.8756 12 -41.8562 13 -41.7767 14 -41.8354 15 -41.7815
16 -41.7705 17 -41.7872 18 -41.7992 19 -80.2971 20 -80.2900
21 -80.2225
E-fermi : -6.0305 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 -25.4694 1.00000
2 -24.8258 1.00000
3 -24.7500 1.00000
4 -18.8513 1.00000
5 -17.0978 1.00000
6 -16.6972 1.00000
7 -16.4223 1.00000
8 -14.1763 1.00000
9 -12.9291 1.00000
10 -11.8158 1.00000
11 -11.5890 1.00000
12 -11.4560 1.00000
13 -10.8677 1.00000
14 -10.7971 1.00000
15 -10.6819 1.00000
16 -10.4912 1.00000
17 -10.3780 1.00000
18 -10.2643 1.00000
19 -9.6879 1.00000
20 -8.2998 1.00000
21 -7.7188 1.00000
22 -7.4907 1.00000
23 -6.9577 1.00000
24 -6.8472 1.00000
25 -6.7685 1.00000
26 -6.6183 1.00013
27 -6.1987 0.99987
28 -1.6563 -0.00000
29 -0.5154 0.00000
30 -0.1987 0.00000
31 -0.1295 0.00000
32 0.0529 0.00000
33 0.0782 0.00000
34 0.1072 0.00000
35 0.2491 0.00000
36 0.2856 0.00000
37 0.2939 0.00000
38 0.3405 0.00000
39 0.4425 0.00000
40 0.4600 0.00000
41 0.4632 0.00000
42 0.4754 0.00000
43 0.4963 0.00000
44 0.5118 0.00000
45 0.5542 0.00000
46 0.5928 0.00000
47 0.6491 0.00000
48 0.6696 0.00000
49 0.6995 0.00000
50 0.7160 0.00000
51 0.7353 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 -25.4694 1.00000
2 -24.8258 1.00000
3 -24.7500 1.00000
4 -18.8513 1.00000
5 -17.0978 1.00000
6 -16.6972 1.00000
7 -16.4223 1.00000
8 -14.1763 1.00000
9 -12.9291 1.00000
10 -11.8158 1.00000
11 -11.5890 1.00000
12 -11.4560 1.00000
13 -10.8677 1.00000
14 -10.7971 1.00000
15 -10.6819 1.00000
16 -10.4912 1.00000
17 -10.3780 1.00000
18 -10.2643 1.00000
19 -9.6879 1.00000
20 -8.2998 1.00000
21 -7.7188 1.00000
22 -7.4907 1.00000
23 -6.9577 1.00000
24 -6.8472 1.00000
25 -6.7685 1.00000
26 -6.6183 1.00013
27 -6.1987 0.99987
28 -1.6563 -0.00000
29 -0.5154 0.00000
30 -0.1987 0.00000
31 -0.1295 0.00000
32 0.0529 0.00000
33 0.0782 0.00000
34 0.1072 0.00000
35 0.2491 0.00000
36 0.2856 0.00000
37 0.2939 0.00000
38 0.3405 0.00000
39 0.4425 0.00000
40 0.4600 0.00000
41 0.4632 0.00000
42 0.4754 0.00000
43 0.4963 0.00000
44 0.5118 0.00000
45 0.5542 0.00000
46 0.5928 0.00000
47 0.6491 0.00000
48 0.6696 0.00000
49 0.6995 0.00000
50 0.7160 0.00000
51 0.7353 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
19.640 27.409 -0.005 0.008 0.000 -0.010 0.014 0.001
27.409 38.256 -0.007 0.011 0.001 -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 4.355 0.001 0.004 8.125 0.002
0.000 0.001 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.014 8.123 0.004 -0.000 15.165 0.006 -0.001
0.014 0.020 0.004 8.125 0.002 0.006 15.167 0.003
0.001 0.001 -0.000 0.002 8.126 -0.001 0.003 15.169
pseudopotential strength for first ion, spin component: 2
19.640 27.409 -0.005 0.008 0.000 -0.010 0.014 0.001
27.409 38.256 -0.007 0.011 0.001 -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 4.355 0.001 0.004 8.125 0.002
0.000 0.001 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.014 8.123 0.004 -0.000 15.165 0.006 -0.001
0.014 0.020 0.004 8.125 0.002 0.006 15.167 0.003
0.001 0.001 -0.000 0.002 8.126 -0.001 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.640 -6.006 -0.677 1.199 -0.149 0.290 -0.507 0.066
-6.006 3.288 0.505 -0.880 0.103 -0.199 0.342 -0.044
-0.677 0.505 5.267 0.538 0.021 -1.650 -0.277 -0.004
1.199 -0.880 0.538 5.279 0.261 -0.277 -1.647 -0.129
-0.149 0.103 0.021 0.261 5.707 -0.005 -0.129 -1.847
0.290 -0.199 -1.650 -0.277 -0.005 0.541 0.122 -0.000
-0.507 0.342 -0.277 -1.647 -0.129 0.122 0.535 0.054
0.066 -0.044 -0.004 -0.129 -1.847 -0.000 0.054 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 1230.30420 2158.63594 1267.39776 41.71461 -244.40616 -236.06658
Hartree 1787.40291 2763.77405 2022.51576 11.76063 -207.66865 -199.08963
E(xc) -215.77208 -215.58400 -215.64855 0.26803 -0.07115 0.02418
Local -3575.01905 -5493.60432 -3861.97762 -51.45513 452.13758 433.76753
n-local -87.66725 -93.94193 -95.59747 -1.47738 -1.85920 -1.97430
augment 13.51681 15.49239 15.56636 0.32279 0.38290 0.45669
Kinetic 843.70099 861.23836 863.98281 -1.27022 1.76307 2.83862
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5893191 -3.0453586 -2.8168024 -0.1366728 0.2783798 -0.0434882
in kB -0.3457124 -0.4066004 -0.3760847 -0.0182478 0.0371678 -0.0058063
external PRESSURE = -0.3761325 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.497E+02 0.151E+02 0.232E+02 -.517E+02 0.203E+00 -.146E+01 0.196E+01 0.170E-02 -.262E-02 0.183E-02
0.150E+02 -.496E+01 0.152E+03 -.158E+02 0.221E+01 -.150E+03 0.773E+00 0.268E+01 -.192E+01 0.228E-02 -.925E-03 -.455E-03
-.689E+02 -.192E+03 0.777E+02 0.691E+02 0.193E+03 -.779E+02 -.115E+00 -.308E+00 0.102E+00 0.121E-02 -.131E-02 -.105E-02
0.925E+02 0.209E+03 -.773E+02 -.945E+02 -.213E+03 0.812E+02 0.214E+01 0.479E+01 -.397E+01 0.966E-03 -.206E-02 0.945E-03
-.237E+03 0.472E+02 0.317E+02 0.243E+03 -.483E+02 -.345E+02 -.610E+01 0.108E+01 0.266E+01 0.876E-04 -.149E-02 0.301E-02
0.222E+03 -.105E+03 -.220E+02 -.228E+03 0.107E+03 0.207E+02 0.599E+01 -.212E+01 0.130E+01 0.184E-02 -.211E-02 0.291E-02
0.178E+02 0.129E+02 0.833E+02 -.194E+02 -.148E+02 -.883E+02 0.162E+01 0.186E+01 0.503E+01 0.475E-03 -.150E-03 0.202E-03
-.137E+02 -.557E+02 0.578E+02 0.143E+02 0.589E+02 -.622E+02 -.587E+00 -.330E+01 0.448E+01 0.305E-03 -.723E-04 0.637E-04
-.303E+02 -.598E+02 -.360E+02 0.319E+02 0.620E+02 0.409E+02 -.168E+01 -.226E+01 -.492E+01 0.421E-03 -.641E-04 0.933E-04
-.318E+02 0.777E+02 -.166E+02 0.358E+02 -.818E+02 0.173E+02 -.391E+01 0.399E+01 -.728E+00 -.719E-04 -.230E-04 0.193E-03
0.325E+02 0.166E+02 -.729E+02 -.338E+02 -.144E+02 0.781E+02 0.128E+01 -.210E+01 -.511E+01 0.456E-03 -.447E-03 0.210E-04
0.667E+02 0.555E+02 0.176E+02 -.714E+02 -.579E+02 -.198E+02 0.467E+01 0.245E+01 0.212E+01 0.530E-03 -.284E-03 0.347E-03
-.524E+02 0.684E+02 -.678E+01 0.540E+02 -.737E+02 0.755E+01 -.160E+01 0.530E+01 -.735E+00 0.125E-03 -.530E-03 0.443E-03
-.428E+02 -.119E+01 0.680E+02 0.427E+02 0.223E+01 -.734E+02 0.987E-01 -.104E+01 0.546E+01 0.254E-04 -.190E-03 -.240E-03
-.771E+02 -.335E+02 -.261E+02 0.810E+02 0.369E+02 0.285E+02 -.384E+01 -.341E+01 -.230E+01 0.314E-03 -.268E-04 0.570E-03
0.792E+02 0.301E+02 -.132E+02 -.829E+02 -.342E+02 0.137E+02 0.372E+01 0.410E+01 -.506E+00 -.157E-04 -.678E-03 0.445E-03
0.446E+02 -.622E+02 -.456E+02 -.461E+02 0.664E+02 0.491E+02 0.148E+01 -.422E+01 -.346E+01 0.105E-03 0.297E-05 0.606E-03
0.434E+02 -.421E+02 0.553E+02 -.437E+02 0.441E+02 -.604E+02 0.252E+00 -.194E+01 0.520E+01 0.280E-03 -.111E-03 -.286E-03
0.714E+02 0.155E+03 0.213E+03 -.735E+02 -.156E+03 -.247E+03 0.210E+01 0.554E+00 0.344E+02 0.219E-02 -.474E-03 0.324E-02
-.140E+03 0.173E+02 -.214E+03 0.135E+03 -.151E+02 0.248E+03 0.532E+01 -.218E+01 -.342E+02 -.219E-02 0.492E-04 0.206E-02
0.294E+02 -.110E+03 -.248E+03 -.126E+02 0.114E+03 0.281E+03 -.168E+02 -.409E+01 -.322E+02 0.408E-02 -.291E-02 0.196E-02
-----------------------------------------------------------------------------------------------
0.500E+01 0.162E+01 0.273E+02 -.711E-14 0.142E-13 0.000E+00 -.501E+01 -.162E+01 -.273E+02 0.151E-01 -.164E-01 0.169E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24648 10.33387 10.28201 -0.050663 -0.029413 -0.017175
6.46106 11.37582 8.75739 -0.036215 -0.072038 -0.086436
6.97467 12.61079 8.83464 0.078932 0.272068 -0.092870
5.07187 7.92690 10.69663 0.048400 0.025586 -0.048948
8.91602 9.86113 10.45112 0.027003 -0.027062 -0.075064
3.99640 11.53111 11.05067 -0.076645 0.055386 0.004933
6.14614 11.01237 7.77305 0.000270 -0.064554 0.007052
7.09116 13.26037 7.95540 -0.017854 -0.106233 0.098796
7.30032 13.04630 9.78707 -0.012507 -0.035184 -0.039430
5.83774 7.15119 10.83514 0.100581 -0.055616 -0.027820
4.82618 8.34509 11.68207 -0.039135 0.086855 0.128886
4.17018 7.45800 10.28382 -0.069684 -0.019467 -0.097030
9.22845 8.81352 10.59762 -0.029423 0.035577 0.039011
8.88138 10.06671 9.36629 0.012657 -0.002331 0.047418
9.66786 10.52695 10.90187 0.018503 -0.032260 0.023592
3.26318 10.71320 11.15128 -0.000879 -0.005179 0.019049
3.70952 12.35123 11.72493 0.010520 -0.024162 0.036218
3.95655 11.90952 10.01343 -0.007573 0.002445 0.025156
5.52879 8.93196 9.78685 -0.008330 -0.057051 -0.068262
7.66054 10.09645 11.08330 0.034830 0.018046 0.047110
5.30731 11.09285 11.40641 0.017213 0.034585 0.075813
-----------------------------------------------------------------------------------
total drift: 0.009064 -0.013540 -0.009862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4969955949 eV
energy without entropy= -116.5087115338 energy(sigma->0) = -116.50090091
d Force = 0.1629750E-03[-0.376E-04, 0.364E-03] d Energy = 0.1670049E-03-0.403E-05
d Force =-0.1237511E+01[-0.123E+01,-0.124E+01] d Ewald =-0.1237512E+01 0.108E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8454039E-03 (-0.1026906E+00)
number of electron 54.0000054 magnetization 0.0000000
augmentation part 2.4830323 magnetization -0.0000000
free energy = -0.116497839324E+03 energy without entropy= -0.116509548983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1420955E-02 (-0.2072808E-02)
number of electron 54.0000054 magnetization 0.0000000
augmentation part 2.4834532 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
1.0871
free energy = -0.116499260279E+03 energy without entropy= -0.116510968765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.9942778E-04 (-0.6428271E-04)
number of electron 54.0000054 magnetization -0.0000000
augmentation part 2.4831676 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6097
0.9961 2.2233
free energy = -0.116499160851E+03 energy without entropy= -0.116510868142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7999432E-04 (-0.3673682E-04)
number of electron 54.0000054 magnetization -0.0000000
augmentation part 2.4829972 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
2.2917 1.0712 1.0712
free energy = -0.116499240846E+03 energy without entropy= -0.116510949053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7185596E-05 (-0.6457903E-05)
number of electron 54.0000054 magnetization -0.0000000
augmentation part 2.4829972 magnetization -0.0000000
free energy = -0.116499248031E+03 energy without entropy= -0.116510956506E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4711 3 -58.8856 4 -59.5329 5 -59.5438
6 -59.5019 7 -41.9799 8 -42.1173 9 -42.0834 10 -41.8087
11 -41.8683 12 -41.8488 13 -41.7774 14 -41.8410 15 -41.7825
16 -41.7692 17 -41.7803 18 -41.7989 19 -80.2980 20 -80.2857
21 -80.2173
E-fermi : -6.0260 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 -25.4692 1.00000
2 -24.8248 1.00000
3 -24.7488 1.00000
4 -18.8292 1.00000
5 -17.0996 1.00000
6 -16.6956 1.00000
7 -16.4193 1.00000
8 -14.2074 1.00000
9 -12.9321 1.00000
10 -11.8193 1.00000
11 -11.5885 1.00000
12 -11.4651 1.00000
13 -10.8673 1.00000
14 -10.7961 1.00000
15 -10.6825 1.00000
16 -10.4910 1.00000
17 -10.3758 1.00000
18 -10.2583 1.00000
19 -9.6795 1.00000
20 -8.3206 1.00000
21 -7.7210 1.00000
22 -7.4909 1.00000
23 -6.9373 1.00000
24 -6.8507 1.00000
25 -6.7638 1.00000
26 -6.6164 1.00012
27 -6.1942 0.99988
28 -1.6883 -0.00000
29 -0.5159 0.00000
30 -0.1972 0.00000
31 -0.1300 0.00000
32 0.0532 0.00000
33 0.0810 0.00000
34 0.1096 0.00000
35 0.2539 0.00000
36 0.2846 0.00000
37 0.2965 0.00000
38 0.3444 0.00000
39 0.4458 0.00000
40 0.4619 0.00000
41 0.4626 0.00000
42 0.4750 0.00000
43 0.4970 0.00000
44 0.5144 0.00000
45 0.5557 0.00000
46 0.5952 0.00000
47 0.6512 0.00000
48 0.6683 0.00000
49 0.7011 0.00000
50 0.7168 0.00000
51 0.7392 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 -25.4692 1.00000
2 -24.8248 1.00000
3 -24.7488 1.00000
4 -18.8292 1.00000
5 -17.0996 1.00000
6 -16.6956 1.00000
7 -16.4193 1.00000
8 -14.2074 1.00000
9 -12.9321 1.00000
10 -11.8193 1.00000
11 -11.5885 1.00000
12 -11.4651 1.00000
13 -10.8673 1.00000
14 -10.7961 1.00000
15 -10.6825 1.00000
16 -10.4910 1.00000
17 -10.3758 1.00000
18 -10.2583 1.00000
19 -9.6795 1.00000
20 -8.3206 1.00000
21 -7.7210 1.00000
22 -7.4909 1.00000
23 -6.9373 1.00000
24 -6.8507 1.00000
25 -6.7638 1.00000
26 -6.6164 1.00012
27 -6.1942 0.99988
28 -1.6883 -0.00000
29 -0.5159 0.00000
30 -0.1972 0.00000
31 -0.1300 0.00000
32 0.0532 0.00000
33 0.0810 0.00000
34 0.1096 0.00000
35 0.2539 0.00000
36 0.2846 0.00000
37 0.2964 0.00000
38 0.3444 0.00000
39 0.4458 0.00000
40 0.4619 0.00000
41 0.4626 0.00000
42 0.4750 0.00000
43 0.4970 0.00000
44 0.5144 0.00000
45 0.5557 0.00000
46 0.5952 0.00000
47 0.6511 0.00000
48 0.6683 0.00000
49 0.7010 0.00000
50 0.7168 0.00000
51 0.7392 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
19.640 27.408 -0.005 0.008 0.000 -0.010 0.014 0.001
27.408 38.255 -0.007 0.010 0.001 -0.013 0.020 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.010 0.002 4.355 0.001 0.004 8.125 0.002
0.000 0.001 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.013 8.123 0.004 -0.000 15.165 0.006 -0.001
0.014 0.020 0.004 8.125 0.002 0.006 15.167 0.003
0.001 0.001 -0.000 0.002 8.126 -0.001 0.003 15.169
pseudopotential strength for first ion, spin component: 2
19.640 27.408 -0.005 0.008 0.000 -0.010 0.014 0.001
27.408 38.255 -0.007 0.010 0.001 -0.013 0.020 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.010 0.002 4.355 0.001 0.004 8.125 0.002
0.000 0.001 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.013 8.123 0.004 -0.000 15.165 0.006 -0.001
0.014 0.020 0.004 8.125 0.002 0.006 15.167 0.003
0.001 0.001 -0.000 0.002 8.126 -0.001 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.663 -6.019 -0.685 1.199 -0.145 0.294 -0.508 0.065
-6.019 3.295 0.510 -0.880 0.101 -0.201 0.343 -0.043
-0.685 0.510 5.274 0.536 0.030 -1.653 -0.277 -0.008
1.199 -0.880 0.536 5.298 0.265 -0.276 -1.653 -0.130
-0.145 0.101 0.030 0.265 5.711 -0.008 -0.130 -1.848
0.294 -0.201 -1.653 -0.276 -0.008 0.542 0.122 0.001
-0.508 0.343 -0.277 -1.653 -0.130 0.122 0.537 0.055
0.065 -0.043 -0.008 -0.130 -1.848 0.001 0.055 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 1228.72384 2157.23320 1269.75672 41.03277 -242.51933 -235.71002
Hartree 1786.29249 2763.01548 2023.81123 11.50061 -206.15285 -198.92125
E(xc) -215.78801 -215.59938 -215.66594 0.26593 -0.06794 0.02407
Local -3572.34578 -5491.63950 -3865.39089 -50.67375 448.72636 433.28473
n-local -87.68324 -93.98561 -95.63478 -1.48198 -1.85465 -1.96921
augment 13.52083 15.49632 15.57667 0.32532 0.38015 0.45474
Kinetic 843.75718 861.25936 864.12197 -1.22688 1.65926 2.81183
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5785299 -3.2759839 -2.4808712 -0.2579758 0.1709947 -0.0250938
in kB -0.3442718 -0.4373923 -0.3312330 -0.0344436 0.0228303 -0.0033504
external PRESSURE = -0.3709657 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.221E+02 0.501E+02 0.149E+02 0.235E+02 -.520E+02 0.169E+00 -.142E+01 0.197E+01 0.134E-02 -.433E-02 0.238E-03
0.145E+02 -.548E+01 0.152E+03 -.152E+02 0.297E+01 -.150E+03 0.802E+00 0.281E+01 -.188E+01 0.860E-03 -.610E-02 -.819E-02
-.679E+02 -.191E+03 0.777E+02 0.680E+02 0.191E+03 -.779E+02 -.168E+00 -.518E+00 0.125E+00 0.328E-02 0.593E-02 -.969E-02
0.923E+02 0.209E+03 -.769E+02 -.944E+02 -.214E+03 0.808E+02 0.214E+01 0.480E+01 -.395E+01 0.200E-02 -.290E-02 -.285E-02
-.237E+03 0.476E+02 0.314E+02 0.243E+03 -.487E+02 -.341E+02 -.611E+01 0.110E+01 0.266E+01 -.136E-04 -.394E-02 0.430E-02
0.222E+03 -.104E+03 -.225E+02 -.228E+03 0.107E+03 0.212E+02 0.600E+01 -.211E+01 0.127E+01 0.362E-03 -.206E-02 0.695E-02
0.177E+02 0.130E+02 0.833E+02 -.193E+02 -.150E+02 -.885E+02 0.162E+01 0.188E+01 0.506E+01 0.737E-03 -.204E-03 0.226E-03
-.138E+02 -.558E+02 0.583E+02 0.144E+02 0.592E+02 -.629E+02 -.606E+00 -.335E+01 0.459E+01 0.384E-03 -.108E-03 0.283E-03
-.303E+02 -.598E+02 -.361E+02 0.320E+02 0.621E+02 0.412E+02 -.169E+01 -.227E+01 -.499E+01 0.703E-03 0.987E-03 -.832E-03
-.319E+02 0.776E+02 -.165E+02 0.359E+02 -.816E+02 0.172E+02 -.391E+01 0.398E+01 -.721E+00 0.117E-02 -.131E-02 -.142E-03
0.325E+02 0.168E+02 -.728E+02 -.339E+02 -.146E+02 0.780E+02 0.129E+01 -.208E+01 -.510E+01 0.269E-04 0.302E-03 0.150E-02
0.665E+02 0.555E+02 0.178E+02 -.712E+02 -.580E+02 -.200E+02 0.465E+01 0.245E+01 0.212E+01 -.744E-03 -.109E-02 -.769E-03
-.522E+02 0.686E+02 -.706E+01 0.537E+02 -.739E+02 0.785E+01 -.158E+01 0.531E+01 -.755E+00 -.157E-04 -.242E-03 0.387E-03
-.430E+02 -.104E+01 0.679E+02 0.429E+02 0.208E+01 -.734E+02 0.806E-01 -.103E+01 0.548E+01 -.158E-03 -.522E-03 -.354E-03
-.772E+02 -.333E+02 -.264E+02 0.811E+02 0.366E+02 0.287E+02 -.385E+01 -.339E+01 -.232E+01 0.189E-03 -.453E-03 0.570E-03
0.790E+02 0.303E+02 -.134E+02 -.828E+02 -.344E+02 0.139E+02 0.371E+01 0.412E+01 -.513E+00 -.115E-03 -.430E-03 0.785E-03
0.445E+02 -.620E+02 -.459E+02 -.460E+02 0.661E+02 0.495E+02 0.147E+01 -.420E+01 -.348E+01 -.663E-04 -.256E-03 0.731E-03
0.437E+02 -.422E+02 0.551E+02 -.440E+02 0.441E+02 -.603E+02 0.293E+00 -.195E+01 0.519E+01 0.343E-04 0.175E-04 -.507E-03
0.718E+02 0.155E+03 0.212E+03 -.739E+02 -.155E+03 -.246E+03 0.214E+01 0.416E+00 0.343E+02 0.472E-02 0.750E-02 -.444E-02
-.140E+03 0.162E+02 -.213E+03 0.135E+03 -.138E+02 0.248E+03 0.538E+01 -.239E+01 -.341E+02 -.130E-02 0.406E-02 -.182E-03
0.289E+02 -.110E+03 -.248E+03 -.120E+02 0.114E+03 0.280E+03 -.170E+02 -.413E+01 -.321E+02 0.416E-02 0.154E-02 0.401E-02
-----------------------------------------------------------------------------------------------
0.513E+01 0.197E+01 0.272E+02 0.782E-13 -.426E-13 0.000E+00 -.514E+01 -.198E+01 -.272E+02 0.176E-01 -.360E-02 -.797E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24655 10.33759 10.27952 -0.067372 -0.036764 0.006653
6.46101 11.37275 8.75218 0.111089 0.296350 -0.003360
6.97466 12.61507 8.82876 -0.108162 -0.265569 -0.041109
5.07273 7.92705 10.69273 0.041961 0.016211 -0.025907
8.91548 9.86091 10.45431 0.020439 -0.036020 -0.052049
3.99639 11.53199 11.05568 -0.078309 0.059484 0.026749
6.14854 11.00957 7.76955 -0.018921 -0.088442 -0.056434
7.09160 13.25593 7.95268 0.005948 0.042372 -0.087166
7.29810 13.04638 9.77880 0.024368 0.029332 0.074269
5.84056 7.15176 10.83035 0.081366 -0.031200 -0.030320
4.82465 8.34292 11.67939 -0.032485 0.071006 0.108726
4.17183 7.45606 10.27806 -0.043655 -0.001152 -0.090726
9.22214 8.81256 10.60432 -0.020719 0.019198 0.035121
8.88479 10.06397 9.36956 0.016730 0.007083 0.029682
9.66848 10.52296 10.90804 0.025310 -0.023066 0.016736
3.26707 10.71126 11.15754 -0.014767 -0.010770 0.021951
3.71105 12.34902 11.73474 0.002740 -0.027717 0.023180
3.94888 11.91256 10.01969 0.005041 0.006563 0.021665
5.52841 8.93598 9.78707 -0.022017 -0.092738 -0.085046
7.65940 10.10230 11.08232 0.043811 0.026218 0.052210
5.30948 11.09676 11.40569 0.027605 0.039620 0.055173
-----------------------------------------------------------------------------------
total drift: -0.000285 -0.009740 -0.005914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4992480311 eV
energy without entropy= -116.5109565065 energy(sigma->0) = -116.50315086
d Force = 0.2252111E-02[-0.543E-03, 0.505E-02] d Energy = 0.2252436E-02-0.326E-06
d Force = 0.6242635E+00[ 0.641E+00, 0.608E+00] d Ewald = 0.6242535E+00 0.101E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002252 1 .order -0.002252 -0.005048 0.000543
(g-gl).g = 0.103E-01 g.g = 0.116E-01 gl.gl = 0.113E-01
g(Force) = 0.116E-01 g(Stress)= 0.000E+00 ortho =-0.224E-03
gamma = 0.91803
trial = 0.44201
opt step = 0.39906 (harmonic = 0.39906) maximal distance =0.00885477
next E = -116.499274 (d E = -0.00228)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2335309E-04 (-0.9663014E-03)
number of electron 54.0000053 magnetization -0.0000000
augmentation part 2.4830388 magnetization -0.0000000
free energy = -0.116499264199E+03 energy without entropy= -0.116510973367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1328934E-04 (-0.1854541E-04)
number of electron 54.0000053 magnetization -0.0000000
augmentation part 2.4830212 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
1.1075
free energy = -0.116499277488E+03 energy without entropy= -0.116510986890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6181162E-06 (-0.6452115E-06)
number of electron 54.0000053 magnetization -0.0000000
augmentation part 2.4830212 magnetization -0.0000000
free energy = -0.116499278106E+03 energy without entropy= -0.116510987687E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4701 3 -58.8861 4 -59.5312 5 -59.5440
6 -59.5014 7 -41.9771 8 -42.1100 9 -42.0786 10 -41.8098
11 -41.8695 12 -41.8498 13 -41.7772 14 -41.8403 15 -41.7822
16 -41.7683 17 -41.7798 18 -41.7979 19 -80.2977 20 -80.2860
21 -80.2175
E-fermi : -6.0261 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 -25.4688 1.00000
2 -24.8246 1.00000
3 -24.7485 1.00000
4 -18.8308 1.00000
5 -17.0990 1.00000
6 -16.6955 1.00000
7 -16.4190 1.00000
8 -14.2039 1.00000
9 -12.9313 1.00000
10 -11.8187 1.00000
11 -11.5880 1.00000
12 -11.4637 1.00000
13 -10.8669 1.00000
14 -10.7960 1.00000
15 -10.6820 1.00000
16 -10.4908 1.00000
17 -10.3754 1.00000
18 -10.2583 1.00000
19 -9.6799 1.00000
20 -8.3179 1.00000
21 -7.7205 1.00000
22 -7.4905 1.00000
23 -6.9387 1.00000
24 -6.8499 1.00000
25 -6.7640 1.00000
26 -6.6161 1.00012
27 -6.1943 0.99988
28 -1.6847 -0.00000
29 -0.5151 0.00000
30 -0.1973 0.00000
31 -0.1291 0.00000
32 0.0541 0.00000
33 0.0824 0.00000
34 0.1099 0.00000
35 0.2538 0.00000
36 0.2871 0.00000
37 0.2973 0.00000
38 0.3445 0.00000
39 0.4463 0.00000
40 0.4629 0.00000
41 0.4634 0.00000
42 0.4749 0.00000
43 0.4984 0.00000
44 0.5164 0.00000
45 0.5561 0.00000
46 0.5965 0.00000
47 0.6524 0.00000
48 0.6691 0.00000
49 0.7022 0.00000
50 0.7180 0.00000
51 0.7396 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 -25.4688 1.00000
2 -24.8246 1.00000
3 -24.7485 1.00000
4 -18.8308 1.00000
5 -17.0990 1.00000
6 -16.6955 1.00000
7 -16.4190 1.00000
8 -14.2039 1.00000
9 -12.9313 1.00000
10 -11.8187 1.00000
11 -11.5880 1.00000
12 -11.4637 1.00000
13 -10.8669 1.00000
14 -10.7960 1.00000
15 -10.6820 1.00000
16 -10.4908 1.00000
17 -10.3754 1.00000
18 -10.2583 1.00000
19 -9.6799 1.00000
20 -8.3179 1.00000
21 -7.7205 1.00000
22 -7.4905 1.00000
23 -6.9387 1.00000
24 -6.8499 1.00000
25 -6.7640 1.00000
26 -6.6161 1.00012
27 -6.1943 0.99988
28 -1.6847 -0.00000
29 -0.5151 0.00000
30 -0.1972 0.00000
31 -0.1291 0.00000
32 0.0541 0.00000
33 0.0825 0.00000
34 0.1099 0.00000
35 0.2538 0.00000
36 0.2871 0.00000
37 0.2973 0.00000
38 0.3445 0.00000
39 0.4463 0.00000
40 0.4629 0.00000
41 0.4635 0.00000
42 0.4749 0.00000
43 0.4984 0.00000
44 0.5164 0.00000
45 0.5561 0.00000
46 0.5965 0.00000
47 0.6524 0.00000
48 0.6691 0.00000
49 0.7022 0.00000
50 0.7180 0.00000
51 0.7397 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
19.640 27.408 -0.005 0.008 0.000 -0.010 0.014 0.001
27.408 38.255 -0.007 0.010 0.001 -0.013 0.020 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.010 0.002 4.355 0.001 0.004 8.125 0.002
0.000 0.001 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.013 8.123 0.004 -0.000 15.165 0.006 -0.001
0.014 0.020 0.004 8.125 0.002 0.006 15.167 0.003
0.001 0.001 -0.000 0.002 8.126 -0.001 0.003 15.169
pseudopotential strength for first ion, spin component: 2
19.640 27.408 -0.005 0.008 0.000 -0.010 0.014 0.001
27.408 38.255 -0.007 0.010 0.001 -0.013 0.020 0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.010 0.002 4.355 0.001 0.004 8.125 0.002
0.000 0.001 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.013 8.123 0.004 -0.000 15.165 0.006 -0.001
0.014 0.020 0.004 8.125 0.002 0.006 15.167 0.003
0.001 0.001 -0.000 0.002 8.126 -0.001 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.666 -6.021 -0.685 1.199 -0.145 0.294 -0.508 0.065
-6.021 3.296 0.510 -0.880 0.101 -0.201 0.343 -0.043
-0.685 0.510 5.274 0.537 0.029 -1.653 -0.278 -0.008
1.199 -0.880 0.537 5.298 0.266 -0.277 -1.653 -0.131
-0.145 0.101 0.029 0.266 5.712 -0.008 -0.131 -1.849
0.294 -0.201 -1.653 -0.277 -0.008 0.542 0.122 0.001
-0.508 0.343 -0.278 -1.653 -0.131 0.122 0.537 0.055
0.065 -0.043 -0.008 -0.131 -1.849 0.001 0.055 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 1228.87881 2157.37011 1269.52696 41.09854 -242.70289 -235.74460
Hartree 1786.40010 2763.08816 2023.67961 11.52629 -206.30076 -198.93736
E(xc) -215.78658 -215.59814 -215.66448 0.26613 -0.06831 0.02408
Local -3572.60483 -5491.82726 -3865.04780 -50.74934 449.05776 433.33142
n-local -87.68293 -93.98337 -95.63174 -1.48134 -1.85471 -1.96960
augment 13.52113 15.49670 15.57638 0.32507 0.38037 0.45496
Kinetic 843.75162 861.25672 864.10918 -1.23113 1.66876 2.81465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5785298 -3.2529313 -2.5077334 -0.2457927 0.1802284 -0.0264482
in kB -0.3442718 -0.4343144 -0.3348195 -0.0328170 0.0240632 -0.0035312
external PRESSURE = -0.3711352 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.221E+02 0.500E+02 0.149E+02 0.235E+02 -.520E+02 0.172E+00 -.143E+01 0.197E+01 0.651E-03 -.130E-02 -.640E-03
0.146E+02 -.543E+01 0.152E+03 -.153E+02 0.290E+01 -.150E+03 0.800E+00 0.280E+01 -.189E+01 -.928E-03 -.651E-02 -.501E-02
-.680E+02 -.191E+03 0.777E+02 0.681E+02 0.191E+03 -.779E+02 -.163E+00 -.497E+00 0.121E+00 0.113E-02 0.309E-02 -.650E-02
0.923E+02 0.209E+03 -.769E+02 -.944E+02 -.214E+03 0.808E+02 0.214E+01 0.480E+01 -.396E+01 0.154E-02 -.913E-03 -.358E-02
-.237E+03 0.476E+02 0.314E+02 0.243E+03 -.487E+02 -.341E+02 -.611E+01 0.110E+01 0.266E+01 -.550E-03 -.241E-02 0.394E-02
0.222E+03 -.104E+03 -.224E+02 -.228E+03 0.107E+03 0.212E+02 0.600E+01 -.211E+01 0.128E+01 0.239E-03 -.912E-03 0.587E-02
0.177E+02 0.130E+02 0.833E+02 -.194E+02 -.150E+02 -.884E+02 0.162E+01 0.188E+01 0.506E+01 0.599E-03 -.304E-03 0.176E-03
-.138E+02 -.558E+02 0.582E+02 0.144E+02 0.591E+02 -.629E+02 -.604E+00 -.334E+01 0.458E+01 -.270E-04 -.713E-03 -.298E-03
-.303E+02 -.598E+02 -.361E+02 0.320E+02 0.621E+02 0.412E+02 -.169E+01 -.227E+01 -.499E+01 0.103E-04 0.292E-03 -.793E-03
-.319E+02 0.776E+02 -.165E+02 0.359E+02 -.816E+02 0.172E+02 -.391E+01 0.398E+01 -.722E+00 0.524E-03 -.285E-03 -.769E-03
0.325E+02 0.167E+02 -.728E+02 -.339E+02 -.146E+02 0.780E+02 0.129E+01 -.208E+01 -.510E+01 0.474E-04 -.909E-05 0.635E-04
0.665E+02 0.555E+02 0.178E+02 -.712E+02 -.580E+02 -.200E+02 0.465E+01 0.245E+01 0.212E+01 0.219E-03 -.426E-03 -.912E-03
-.522E+02 0.686E+02 -.703E+01 0.537E+02 -.739E+02 0.782E+01 -.158E+01 0.531E+01 -.753E+00 -.539E-03 -.202E-03 0.935E-03
-.429E+02 -.105E+01 0.679E+02 0.429E+02 0.209E+01 -.734E+02 0.823E-01 -.103E+01 0.548E+01 -.536E-04 -.362E-03 -.383E-04
-.772E+02 -.333E+02 -.263E+02 0.811E+02 0.366E+02 0.287E+02 -.385E+01 -.339E+01 -.232E+01 0.540E-04 -.521E-03 0.952E-03
0.791E+02 0.303E+02 -.134E+02 -.828E+02 -.344E+02 0.139E+02 0.371E+01 0.412E+01 -.512E+00 0.360E-03 -.206E-03 0.113E-02
0.445E+02 -.620E+02 -.459E+02 -.460E+02 0.661E+02 0.494E+02 0.147E+01 -.420E+01 -.348E+01 0.194E-03 -.479E-03 0.113E-02
0.437E+02 -.422E+02 0.551E+02 -.440E+02 0.441E+02 -.603E+02 0.289E+00 -.195E+01 0.519E+01 -.323E-03 0.280E-03 0.222E-03
0.717E+02 0.155E+03 0.212E+03 -.739E+02 -.155E+03 -.246E+03 0.213E+01 0.430E+00 0.343E+02 0.111E-02 0.783E-02 -.794E-03
-.140E+03 0.163E+02 -.213E+03 0.135E+03 -.139E+02 0.248E+03 0.537E+01 -.237E+01 -.341E+02 -.366E-02 0.101E-01 -.164E-02
0.290E+02 -.110E+03 -.248E+03 -.120E+02 0.114E+03 0.280E+03 -.169E+02 -.412E+01 -.321E+02 0.552E-02 0.505E-02 -.725E-03
-----------------------------------------------------------------------------------------------
0.512E+01 0.192E+01 0.272E+02 -.497E-13 0.284E-13 -.114E-12 -.513E+01 -.194E+01 -.272E+02 0.611E-02 0.111E-01 -.728E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24655 10.33723 10.27977 -0.066659 -0.035534 0.004852
6.46101 11.37305 8.75269 0.097505 0.261175 -0.011996
6.97466 12.61465 8.82933 -0.089870 -0.213944 -0.046689
5.07265 7.92703 10.69311 0.042441 0.017396 -0.028109
8.91553 9.86093 10.45400 0.020820 -0.034885 -0.054465
3.99639 11.53191 11.05519 -0.077940 0.058901 0.024556
6.14831 11.00984 7.76989 -0.016872 -0.085964 -0.049991
7.09155 13.25636 7.95294 0.003596 0.027989 -0.068964
7.29831 13.04638 9.77960 0.020974 0.023514 0.063593
5.84029 7.15170 10.83081 0.083769 -0.034034 -0.030017
4.82480 8.34313 11.67965 -0.033413 0.072843 0.111438
4.17167 7.45625 10.27862 -0.046740 -0.003163 -0.091559
9.22275 8.81266 10.60367 -0.021685 0.020685 0.035687
8.88446 10.06424 9.36924 0.016375 0.006248 0.031276
9.66842 10.52335 10.90744 0.024693 -0.023958 0.017450
3.26670 10.71145 11.15693 -0.013589 -0.010510 0.021877
3.71090 12.34924 11.73379 0.003398 -0.027217 0.024582
3.94963 11.91226 10.01908 0.003707 0.006321 0.021634
5.52845 8.93559 9.78705 -0.020190 -0.089343 -0.083415
7.65951 10.10173 11.08242 0.043408 0.024394 0.051446
5.30927 11.09638 11.40576 0.026274 0.039086 0.056813
-----------------------------------------------------------------------------------
total drift: 0.001028 -0.011495 -0.007406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4992781061 eV
energy without entropy= -116.5109876870 energy(sigma->0) = -116.50318130
d Force = 0.2684287E-04[ 0.884E-06, 0.528E-04] d Energy = 0.3007495E-04-0.323E-05
d Force =-0.6212392E-01[-0.620E-01,-0.623E-01] d Ewald =-0.6212388E-01-0.349E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2120489E-02 (-0.8530868E-01)
number of electron 54.0000059 magnetization -0.0000000
augmentation part 2.4825573 magnetization 0.0000000
free energy = -0.116501397977E+03 energy without entropy= -0.116513115175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1068850E-02 (-0.1625025E-02)
number of electron 54.0000060 magnetization -0.0000000
augmentation part 2.4829961 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
1.0888
free energy = -0.116502466828E+03 energy without entropy= -0.116514181104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8953121E-04 (-0.6361790E-04)
number of electron 54.0000059 magnetization -0.0000000
augmentation part 2.4827510 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
0.9713 2.1836
free energy = -0.116502377296E+03 energy without entropy= -0.116514089429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7460304E-04 (-0.3488717E-04)
number of electron 54.0000059 magnetization 0.0000000
augmentation part 2.4825297 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
2.3035 1.0349 1.0349
free energy = -0.116502451899E+03 energy without entropy= -0.116514164152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2639653E-05 (-0.7009064E-05)
number of electron 54.0000059 magnetization 0.0000000
augmentation part 2.4825297 magnetization -0.0000000
free energy = -0.116502454539E+03 energy without entropy= -0.116514166861E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4670 3 -58.8724 4 -59.5463 5 -59.5352
6 -59.5023 7 -41.9647 8 -42.1347 9 -42.0696 10 -41.7953
11 -41.8402 12 -41.8271 13 -41.7844 14 -41.8576 15 -41.7736
16 -41.7734 17 -41.7953 18 -41.8082 19 -80.3105 20 -80.2729
21 -80.2130
E-fermi : -6.0250 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 -25.4629 1.00000
2 -24.8172 1.00000
3 -24.7464 1.00000
4 -18.8461 1.00000
5 -17.0972 1.00000
6 -16.6855 1.00000
7 -16.4207 1.00000
8 -14.1978 1.00000
9 -12.9262 1.00000
10 -11.8215 1.00000
11 -11.5827 1.00000
12 -11.4630 1.00000
13 -10.8682 1.00000
14 -10.7985 1.00000
15 -10.6790 1.00000
16 -10.4902 1.00000
17 -10.3731 1.00000
18 -10.2479 1.00000
19 -9.6888 1.00000
20 -8.3145 1.00000
21 -7.7158 1.00000
22 -7.4942 1.00000
23 -6.9470 1.00000
24 -6.8431 1.00000
25 -6.7620 1.00000
26 -6.6141 1.00013
27 -6.1933 0.99987
28 -1.6672 -0.00000
29 -0.5139 0.00000
30 -0.1936 0.00000
31 -0.1282 0.00000
32 0.0523 0.00000
33 0.0878 0.00000
34 0.1094 0.00000
35 0.2554 0.00000
36 0.2851 0.00000
37 0.2918 0.00000
38 0.3473 0.00000
39 0.4504 0.00000
40 0.4584 0.00000
41 0.4670 0.00000
42 0.4747 0.00000
43 0.4978 0.00000
44 0.5146 0.00000
45 0.5534 0.00000
46 0.5954 0.00000
47 0.6460 0.00000
48 0.6597 0.00000
49 0.6983 0.00000
50 0.7218 0.00000
51 0.7304 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 -25.4629 1.00000
2 -24.8172 1.00000
3 -24.7464 1.00000
4 -18.8461 1.00000
5 -17.0972 1.00000
6 -16.6855 1.00000
7 -16.4207 1.00000
8 -14.1978 1.00000
9 -12.9262 1.00000
10 -11.8215 1.00000
11 -11.5827 1.00000
12 -11.4630 1.00000
13 -10.8682 1.00000
14 -10.7985 1.00000
15 -10.6790 1.00000
16 -10.4902 1.00000
17 -10.3731 1.00000
18 -10.2479 1.00000
19 -9.6888 1.00000
20 -8.3145 1.00000
21 -7.7158 1.00000
22 -7.4942 1.00000
23 -6.9470 1.00000
24 -6.8431 1.00000
25 -6.7620 1.00000
26 -6.6141 1.00013
27 -6.1933 0.99987
28 -1.6672 -0.00000
29 -0.5139 0.00000
30 -0.1936 0.00000
31 -0.1282 0.00000
32 0.0523 0.00000
33 0.0878 0.00000
34 0.1094 0.00000
35 0.2554 0.00000
36 0.2851 0.00000
37 0.2918 0.00000
38 0.3472 0.00000
39 0.4504 0.00000
40 0.4584 0.00000
41 0.4670 0.00000
42 0.4747 0.00000
43 0.4978 0.00000
44 0.5146 0.00000
45 0.5534 0.00000
46 0.5954 0.00000
47 0.6460 0.00000
48 0.6597 0.00000
49 0.6982 0.00000
50 0.7218 0.00000
51 0.7304 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
19.640 27.408 -0.005 0.007 0.000 -0.010 0.014 0.000
27.408 38.255 -0.007 0.010 0.000 -0.014 0.019 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 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 4.356 -0.000 0.002 8.126
-0.010 -0.014 8.123 0.004 -0.000 15.164 0.007 -0.001
0.014 0.019 0.004 8.124 0.002 0.007 15.166 0.003
0.000 0.000 -0.000 0.002 8.126 -0.001 0.003 15.168
pseudopotential strength for first ion, spin component: 2
19.640 27.408 -0.005 0.007 0.000 -0.010 0.014 0.000
27.408 38.255 -0.007 0.010 0.000 -0.014 0.019 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 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 4.356 -0.000 0.002 8.126
-0.010 -0.014 8.123 0.004 -0.000 15.164 0.007 -0.001
0.014 0.019 0.004 8.124 0.002 0.007 15.166 0.003
0.000 0.000 -0.000 0.002 8.126 -0.001 0.003 15.168
total augmentation occupancy for first ion, spin component: 1
11.626 -5.998 -0.686 1.202 -0.152 0.294 -0.509 0.067
-5.998 3.283 0.511 -0.882 0.105 -0.201 0.343 -0.044
-0.686 0.511 5.264 0.546 0.037 -1.650 -0.281 -0.011
1.202 -0.882 0.546 5.287 0.261 -0.280 -1.649 -0.129
-0.152 0.105 0.037 0.261 5.685 -0.011 -0.129 -1.838
0.294 -0.201 -1.650 -0.280 -0.011 0.541 0.123 0.002
-0.509 0.343 -0.281 -1.649 -0.129 0.123 0.536 0.054
0.067 -0.044 -0.011 -0.129 -1.838 0.002 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 1225.42248 2156.86101 1271.33081 41.02873 -240.47930 -235.75881
Hartree 1784.36191 2761.58206 2025.13144 11.12437 -204.75751 -198.72136
E(xc) -215.78388 -215.58887 -215.65706 0.26723 -0.06510 0.02474
Local -3567.35959 -5489.49475 -3868.32613 -50.18512 445.32398 433.08716
n-local -87.69983 -93.99084 -95.63416 -1.48703 -1.81000 -1.97109
augment 13.52082 15.48441 15.57109 0.32537 0.37225 0.45402
Kinetic 843.87219 861.16686 864.02613 -1.23173 1.46489 2.77203
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7217587 -3.0359785 -2.6137377 -0.1581820 0.0492119 -0.1133058
in kB -0.3633950 -0.4053480 -0.3489726 -0.0211196 0.0065705 -0.0151280
external PRESSURE = -0.3725719 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.220E+02 0.505E+02 0.146E+02 0.235E+02 -.524E+02 0.181E+00 -.143E+01 0.192E+01 -.980E-03 -.254E-02 0.861E-04
0.147E+02 -.460E+01 0.152E+03 -.154E+02 0.195E+01 -.150E+03 0.732E+00 0.269E+01 -.187E+01 0.281E-02 0.427E-02 -.630E-02
-.678E+02 -.191E+03 0.778E+02 0.679E+02 0.192E+03 -.779E+02 -.128E+00 -.485E+00 0.166E+00 -.250E-02 -.379E-02 -.935E-02
0.922E+02 0.209E+03 -.770E+02 -.943E+02 -.214E+03 0.810E+02 0.210E+01 0.482E+01 -.394E+01 0.693E-03 -.171E-02 -.203E-02
-.237E+03 0.480E+02 0.313E+02 0.243E+03 -.491E+02 -.339E+02 -.609E+01 0.114E+01 0.269E+01 -.469E-03 -.466E-02 0.143E-02
0.221E+03 -.104E+03 -.228E+02 -.227E+03 0.106E+03 0.216E+02 0.601E+01 -.213E+01 0.124E+01 -.321E-02 0.357E-04 0.623E-02
0.176E+02 0.133E+02 0.832E+02 -.193E+02 -.152E+02 -.882E+02 0.161E+01 0.190E+01 0.503E+01 0.637E-03 0.648E-03 0.622E-03
-.140E+02 -.558E+02 0.584E+02 0.146E+02 0.593E+02 -.632E+02 -.623E+00 -.337E+01 0.463E+01 -.361E-03 -.132E-02 0.762E-03
-.302E+02 -.598E+02 -.360E+02 0.319E+02 0.621E+02 0.411E+02 -.169E+01 -.227E+01 -.498E+01 -.363E-03 -.120E-03 -.145E-02
-.319E+02 0.775E+02 -.164E+02 0.358E+02 -.814E+02 0.171E+02 -.389E+01 0.396E+01 -.712E+00 0.129E-02 -.145E-02 -.349E-04
0.326E+02 0.169E+02 -.726E+02 -.339E+02 -.148E+02 0.776E+02 0.129E+01 -.205E+01 -.505E+01 -.495E-03 0.771E-03 0.183E-02
0.663E+02 0.555E+02 0.179E+02 -.709E+02 -.579E+02 -.200E+02 0.461E+01 0.244E+01 0.212E+01 -.147E-02 -.869E-03 -.867E-03
-.520E+02 0.688E+02 -.735E+01 0.535E+02 -.741E+02 0.816E+01 -.156E+01 0.533E+01 -.785E+00 -.311E-03 0.255E-03 -.176E-03
-.431E+02 -.968E+00 0.679E+02 0.430E+02 0.202E+01 -.735E+02 0.671E-01 -.103E+01 0.551E+01 -.250E-03 -.736E-03 0.272E-04
-.772E+02 -.330E+02 -.265E+02 0.811E+02 0.364E+02 0.289E+02 -.385E+01 -.337E+01 -.234E+01 -.278E-03 -.941E-03 -.147E-03
0.789E+02 0.305E+02 -.135E+02 -.826E+02 -.347E+02 0.141E+02 0.369E+01 0.414E+01 -.518E+00 -.248E-03 0.220E-03 0.526E-03
0.444E+02 -.618E+02 -.463E+02 -.459E+02 0.660E+02 0.498E+02 0.146E+01 -.420E+01 -.352E+01 -.410E-03 -.659E-03 0.724E-04
0.439E+02 -.421E+02 0.550E+02 -.442E+02 0.441E+02 -.602E+02 0.315E+00 -.196E+01 0.519E+01 -.511E-03 0.302E-04 -.106E-04
0.719E+02 0.154E+03 0.212E+03 -.740E+02 -.155E+03 -.246E+03 0.215E+01 0.347E+00 0.343E+02 -.810E-03 0.211E-02 -.577E-02
-.140E+03 0.152E+02 -.213E+03 0.134E+03 -.125E+02 0.247E+03 0.538E+01 -.264E+01 -.341E+02 0.207E-02 0.259E-02 0.598E-03
0.287E+02 -.111E+03 -.247E+03 -.117E+02 0.115E+03 0.279E+03 -.170E+02 -.425E+01 -.321E+02 -.562E-03 0.494E-02 0.569E-02
-----------------------------------------------------------------------------------------------
0.526E+01 0.244E+01 0.271E+02 0.355E-13 0.426E-13 0.171E-12 -.526E+01 -.243E+01 -.271E+02 -.573E-02 -.293E-02 -.825E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24539 10.33979 10.27770 -0.017616 -0.010718 0.018162
6.46276 11.37520 8.74795 -0.009260 0.036149 -0.015803
6.97299 12.61442 8.82337 -0.015136 -0.111340 0.056813
5.07417 7.92748 10.68922 -0.023325 -0.031726 0.049507
8.91544 9.86009 10.45576 0.012514 -0.002402 0.036717
3.99495 11.53375 11.05998 -0.025139 0.001235 0.032905
6.15008 11.00583 7.76594 -0.001878 -0.061134 -0.018539
7.09200 13.25302 7.94932 0.013943 0.098241 -0.162183
7.29677 13.04688 9.77360 0.013440 0.023193 0.059219
5.84427 7.15157 10.82611 0.037650 0.011670 -0.030966
4.82286 8.34259 11.67939 -0.003474 0.024367 0.010791
4.17224 7.45451 10.27193 0.024171 0.029718 -0.052851
9.21688 8.81221 10.61013 -0.005682 -0.020974 0.026986
8.88772 10.06198 9.37264 0.016968 0.016298 -0.023560
9.66942 10.51944 10.91311 0.020144 -0.029783 -0.002863
3.26982 10.70958 11.16276 -0.022912 -0.006343 0.023921
3.71229 12.34682 11.74274 -0.018371 0.002365 0.036913
3.94305 11.91502 10.02491 0.009255 0.015446 0.015232
5.52774 8.93742 9.78571 -0.006665 -0.057588 -0.097872
7.65933 10.10725 11.08252 0.008058 0.030445 0.019413
5.31163 11.10048 11.40618 -0.006684 0.042882 0.018057
-----------------------------------------------------------------------------------
total drift: -0.002361 0.007055 -0.012718
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5024545390 eV
energy without entropy= -116.5141668610 energy(sigma->0) = -116.50635865
d Force = 0.3162774E-02[ 0.173E-02, 0.459E-02] d Energy = 0.3176433E-02-0.137E-04
d Force = 0.2161549E+01[ 0.218E+01, 0.215E+01] d Ewald = 0.2161553E+01-0.434E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003176 1 .order -0.003163 -0.004594 -0.001731
(g-gl).g = 0.117E-01 g.g = 0.121E-01 gl.gl = 0.116E-01
g(Force) = 0.121E-01 g(Stress)= 0.000E+00 ortho =-0.206E-04
gamma = 1.00404
trial = 0.38151
opt step = 0.61217 (harmonic = 0.61217) maximal distance =0.01436452
next E = -116.502964 (d E = -0.00369)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1324194E-03 (-0.3114076E-01)
number of electron 54.0000060 magnetization 0.0000000
augmentation part 2.4823758 magnetization 0.0000000
free energy = -0.116502584319E+03 energy without entropy= -0.116514301056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3835869E-03 (-0.5947873E-03)
number of electron 54.0000060 magnetization 0.0000000
augmentation part 2.4826033 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
1.0996
free energy = -0.116502967906E+03 energy without entropy= -0.116514682772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2445124E-04 (-0.2312804E-04)
number of electron 54.0000060 magnetization 0.0000000
augmentation part 2.4824651 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
0.9694 2.1885
free energy = -0.116502943454E+03 energy without entropy= -0.116514657142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2926599E-04 (-0.1223454E-04)
number of electron 54.0000060 magnetization 0.0000000
augmentation part 2.4823444 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.3056 1.0566 1.0566
free energy = -0.116502972720E+03 energy without entropy= -0.116514686538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2947416E-05 (-0.2532363E-05)
number of electron 54.0000060 magnetization 0.0000000
augmentation part 2.4823444 magnetization 0.0000000
free energy = -0.116502975668E+03 energy without entropy= -0.116514689420E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7820 2 -58.4657 3 -58.8655 4 -59.5538 5 -59.5307
6 -59.5035 7 -41.9563 8 -42.1493 9 -42.0629 10 -41.7875
11 -41.8236 12 -41.8142 13 -41.7883 14 -41.8678 15 -41.7678
16 -41.7769 17 -41.8055 18 -41.8146 19 -80.3174 20 -80.2654
21 -80.2110
E-fermi : -6.0244 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 -25.4596 1.00000
2 -24.8143 1.00000
3 -24.7432 1.00000
4 -18.8558 1.00000
5 -17.0963 1.00000
6 -16.6794 1.00000
7 -16.4219 1.00000
8 -14.1938 1.00000
9 -12.9231 1.00000
10 -11.8230 1.00000
11 -11.5796 1.00000
12 -11.4626 1.00000
13 -10.8694 1.00000
14 -10.8000 1.00000
15 -10.6771 1.00000
16 -10.4897 1.00000
17 -10.3721 1.00000
18 -10.2415 1.00000
19 -9.6941 1.00000
20 -8.3122 1.00000
21 -7.7129 1.00000
22 -7.4965 1.00000
23 -6.9522 1.00000
24 -6.8390 1.00000
25 -6.7608 1.00000
26 -6.6130 1.00013
27 -6.1926 0.99987
28 -1.6566 -0.00000
29 -0.5148 0.00000
30 -0.1940 0.00000
31 -0.1286 0.00000
32 0.0511 0.00000
33 0.0889 0.00000
34 0.1088 0.00000
35 0.2537 0.00000
36 0.2855 0.00000
37 0.2895 0.00000
38 0.3459 0.00000
39 0.4489 0.00000
40 0.4575 0.00000
41 0.4684 0.00000
42 0.4745 0.00000
43 0.4966 0.00000
44 0.5148 0.00000
45 0.5501 0.00000
46 0.5929 0.00000
47 0.6462 0.00000
48 0.6573 0.00000
49 0.6954 0.00000
50 0.7231 0.00000
51 0.7275 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 -25.4596 1.00000
2 -24.8143 1.00000
3 -24.7432 1.00000
4 -18.8558 1.00000
5 -17.0963 1.00000
6 -16.6794 1.00000
7 -16.4219 1.00000
8 -14.1938 1.00000
9 -12.9231 1.00000
10 -11.8230 1.00000
11 -11.5796 1.00000
12 -11.4626 1.00000
13 -10.8694 1.00000
14 -10.8000 1.00000
15 -10.6771 1.00000
16 -10.4897 1.00000
17 -10.3721 1.00000
18 -10.2415 1.00000
19 -9.6941 1.00000
20 -8.3122 1.00000
21 -7.7129 1.00000
22 -7.4965 1.00000
23 -6.9522 1.00000
24 -6.8390 1.00000
25 -6.7608 1.00000
26 -6.6130 1.00013
27 -6.1926 0.99987
28 -1.6566 -0.00000
29 -0.5148 0.00000
30 -0.1940 0.00000
31 -0.1286 0.00000
32 0.0511 0.00000
33 0.0889 0.00000
34 0.1088 0.00000
35 0.2537 0.00000
36 0.2855 0.00000
37 0.2895 0.00000
38 0.3459 0.00000
39 0.4490 0.00000
40 0.4575 0.00000
41 0.4684 0.00000
42 0.4745 0.00000
43 0.4966 0.00000
44 0.5148 0.00000
45 0.5501 0.00000
46 0.5929 0.00000
47 0.6462 0.00000
48 0.6573 0.00000
49 0.6954 0.00000
50 0.7231 0.00000
51 0.7275 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
19.640 27.408 -0.005 0.007 0.000 -0.010 0.014 0.000
27.408 38.255 -0.007 0.010 0.000 -0.014 0.019 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 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 8.123 0.004 -0.000 15.164 0.007 -0.001
0.014 0.019 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 15.168
pseudopotential strength for first ion, spin component: 2
19.640 27.408 -0.005 0.007 0.000 -0.010 0.014 0.000
27.408 38.255 -0.007 0.010 0.000 -0.014 0.019 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 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 8.123 0.004 -0.000 15.164 0.007 -0.001
0.014 0.019 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 15.168
total augmentation occupancy for first ion, spin component: 1
11.604 -5.985 -0.687 1.205 -0.155 0.294 -0.510 0.068
-5.985 3.276 0.511 -0.883 0.107 -0.201 0.343 -0.045
-0.687 0.511 5.259 0.552 0.043 -1.648 -0.283 -0.013
1.205 -0.883 0.552 5.281 0.259 -0.283 -1.646 -0.128
-0.155 0.107 0.043 0.259 5.669 -0.013 -0.128 -1.832
0.294 -0.201 -1.648 -0.283 -0.013 0.540 0.124 0.003
-0.510 0.343 -0.283 -1.646 -0.128 0.124 0.535 0.054
0.068 -0.045 -0.013 -0.128 -1.832 0.003 0.054 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 1223.31696 2156.55573 1272.42084 40.98825 -239.14357 -235.76598
Hartree 1783.12014 2760.66888 2026.00369 10.87913 -203.82953 -198.59387
E(xc) -215.78161 -215.58284 -215.65203 0.26784 -0.06321 0.02515
Local -3564.16192 -5488.08392 -3870.29640 -49.84349 443.07851 432.94171
n-local -87.70967 -93.99676 -95.63665 -1.48918 -1.77853 -1.97128
augment 13.52081 15.47734 15.56814 0.32561 0.36732 0.45348
Kinetic 843.94600 861.11134 863.98037 -1.23221 1.34168 2.74721
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8051508 -2.9060945 -2.6678893 -0.1040514 -0.0273375 -0.1635717
in kB -0.3745291 -0.3880066 -0.3562026 -0.0138924 -0.0036500 -0.0218392
external PRESSURE = -0.3729128 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.220E+02 0.508E+02 0.145E+02 0.234E+02 -.526E+02 0.188E+00 -.142E+01 0.189E+01 -.127E-02 -.208E-02 -.157E-03
0.148E+02 -.409E+01 0.152E+03 -.155E+02 0.137E+01 -.150E+03 0.690E+00 0.262E+01 -.187E+01 0.122E-02 0.217E-02 -.397E-02
-.676E+02 -.192E+03 0.778E+02 0.677E+02 0.192E+03 -.778E+02 -.106E+00 -.477E+00 0.191E+00 -.187E-02 -.255E-02 -.587E-02
0.922E+02 0.209E+03 -.771E+02 -.943E+02 -.214E+03 0.811E+02 0.208E+01 0.482E+01 -.393E+01 0.117E-03 -.125E-02 -.138E-02
-.237E+03 0.482E+02 0.312E+02 0.243E+03 -.493E+02 -.338E+02 -.608E+01 0.116E+01 0.271E+01 -.526E-03 -.340E-02 0.459E-03
0.221E+03 -.104E+03 -.231E+02 -.227E+03 0.106E+03 0.219E+02 0.602E+01 -.214E+01 0.122E+01 -.267E-02 -.240E-03 0.359E-02
0.176E+02 0.135E+02 0.831E+02 -.192E+02 -.154E+02 -.881E+02 0.161E+01 0.192E+01 0.501E+01 0.269E-03 0.236E-03 0.330E-03
-.140E+02 -.559E+02 0.586E+02 0.147E+02 0.594E+02 -.634E+02 -.635E+00 -.338E+01 0.465E+01 -.278E-03 -.838E-03 0.402E-03
-.302E+02 -.598E+02 -.360E+02 0.319E+02 0.621E+02 0.410E+02 -.169E+01 -.227E+01 -.497E+01 -.341E-03 -.132E-03 -.989E-03
-.319E+02 0.774E+02 -.163E+02 0.358E+02 -.813E+02 0.170E+02 -.389E+01 0.394E+01 -.706E+00 0.656E-03 -.808E-03 -.120E-03
0.326E+02 0.169E+02 -.724E+02 -.339E+02 -.149E+02 0.774E+02 0.129E+01 -.203E+01 -.502E+01 -.364E-03 0.392E-03 0.917E-03
0.661E+02 0.554E+02 0.179E+02 -.707E+02 -.578E+02 -.201E+02 0.459E+01 0.243E+01 0.211E+01 -.804E-03 -.435E-03 -.537E-03
-.518E+02 0.689E+02 -.755E+01 0.534E+02 -.743E+02 0.837E+01 -.154E+01 0.534E+01 -.804E+00 -.243E-03 -.833E-05 -.175E-03
-.432E+02 -.918E+00 0.680E+02 0.431E+02 0.198E+01 -.735E+02 0.576E-01 -.103E+01 0.552E+01 -.195E-03 -.580E-03 -.934E-04
-.772E+02 -.329E+02 -.267E+02 0.811E+02 0.362E+02 0.290E+02 -.385E+01 -.336E+01 -.235E+01 -.143E-03 -.687E-03 -.156E-03
0.787E+02 0.306E+02 -.136E+02 -.824E+02 -.348E+02 0.142E+02 0.367E+01 0.416E+01 -.521E+00 -.261E-03 0.942E-04 0.290E-03
0.444E+02 -.617E+02 -.465E+02 -.458E+02 0.659E+02 0.501E+02 0.145E+01 -.420E+01 -.354E+01 -.444E-03 -.431E-03 0.389E-04
0.440E+02 -.421E+02 0.549E+02 -.443E+02 0.441E+02 -.601E+02 0.332E+00 -.196E+01 0.520E+01 -.486E-03 -.575E-04 0.174E-04
0.720E+02 0.154E+03 0.212E+03 -.741E+02 -.154E+03 -.246E+03 0.215E+01 0.295E+00 0.343E+02 -.115E-02 0.362E-03 -.392E-02
-.140E+03 0.145E+02 -.213E+03 0.134E+03 -.117E+02 0.247E+03 0.539E+01 -.281E+01 -.341E+02 0.802E-03 0.178E-03 -.154E-03
0.285E+02 -.111E+03 -.247E+03 -.114E+02 0.115E+03 0.279E+03 -.171E+02 -.433E+01 -.320E+02 -.206E-02 0.209E-02 0.315E-02
-----------------------------------------------------------------------------------------------
0.535E+01 0.274E+01 0.271E+02 -.142E-13 0.284E-13 0.114E-12 -.534E+01 -.273E+01 -.271E+02 -.101E-01 -.798E-02 -.833E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24468 10.34134 10.27645 0.014333 0.010218 0.028255
6.46382 11.37649 8.74509 -0.074026 -0.098209 -0.018977
6.97198 12.61428 8.81977 0.030073 -0.048298 0.119520
5.07509 7.92775 10.68686 -0.061661 -0.063647 0.095514
8.91539 9.85959 10.45682 0.006536 0.017649 0.091689
3.99407 11.53487 11.06288 0.009865 -0.034070 0.037296
6.15115 11.00340 7.76355 0.007509 -0.045056 0.001076
7.09226 13.25100 7.94713 0.020126 0.141108 -0.219477
7.29584 13.04718 9.76998 0.008612 0.023419 0.056152
5.84668 7.15149 10.82327 0.010838 0.038226 -0.031447
4.82168 8.34226 11.67922 0.013960 -0.003516 -0.047786
4.17259 7.45346 10.26789 0.064704 0.048945 -0.030336
9.21334 8.81193 10.61404 0.003203 -0.044859 0.021404
8.88970 10.06062 9.37470 0.017079 0.022588 -0.056673
9.67002 10.51709 10.91654 0.016571 -0.033422 -0.015785
3.27171 10.70845 11.16629 -0.028529 -0.003245 0.024963
3.71312 12.34537 11.74815 -0.031262 0.019874 0.043922
3.93907 11.91668 10.02843 0.012191 0.021239 0.011339
5.52732 8.93853 9.78490 0.001770 -0.039643 -0.103281
7.65922 10.11059 11.08259 -0.012540 0.026982 -0.000790
5.31306 11.10296 11.40643 -0.029350 0.043718 -0.006578
-----------------------------------------------------------------------------------
total drift: 0.001414 0.011558 -0.010377
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5029756679 eV
energy without entropy= -116.5146894197 energy(sigma->0) = -116.50688025
d Force = 0.5097435E-03[-0.271E-04, 0.105E-02] d Energy = 0.5211289E-03-0.114E-04
d Force = 0.1320727E+01[ 0.133E+01, 0.132E+01] d Ewald = 0.1320728E+01-0.105E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1713027E-02 (-0.6980732E-01)
number of electron 54.0000055 magnetization 0.0000000
augmentation part 2.4807935 magnetization 0.0000000
free energy = -0.116504685748E+03 energy without entropy= -0.116516404394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9933345E-03 (-0.1396343E-02)
number of electron 54.0000055 magnetization 0.0000000
augmentation part 2.4811047 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
1.0779
free energy = -0.116505679082E+03 energy without entropy= -0.116517398397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1939488E-04 (-0.3591819E-04)
number of electron 54.0000055 magnetization 0.0000000
augmentation part 2.4809314 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
0.9772 2.2776
free energy = -0.116505659687E+03 energy without entropy= -0.116517377826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6099036E-04 (-0.2294483E-04)
number of electron 54.0000055 magnetization 0.0000000
augmentation part 2.4807193 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.3411 1.0353 1.0353
free energy = -0.116505720678E+03 energy without entropy= -0.116517437279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5364417E-05 (-0.4143738E-05)
number of electron 54.0000055 magnetization 0.0000000
augmentation part 2.4807193 magnetization -0.0000000
free energy = -0.116505726042E+03 energy without entropy= -0.116517442904E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4650 3 -58.8690 4 -59.5595 5 -59.5303
6 -59.5053 7 -41.9578 8 -42.1015 9 -42.0704 10 -41.7852
11 -41.8300 12 -41.8169 13 -41.7867 14 -41.8555 15 -41.7749
16 -41.7797 17 -41.8057 18 -41.8119 19 -80.3087 20 -80.2637
21 -80.2130
E-fermi : -6.0245 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 -25.4480 1.00000
2 -24.8039 1.00000
3 -24.7364 1.00000
4 -18.8556 1.00000
5 -17.0936 1.00000
6 -16.6749 1.00000
7 -16.4192 1.00000
8 -14.1811 1.00000
9 -12.9185 1.00000
10 -11.8092 1.00000
11 -11.5756 1.00000
12 -11.4547 1.00000
13 -10.8632 1.00000
14 -10.7935 1.00000
15 -10.6771 1.00000
16 -10.4870 1.00000
17 -10.3729 1.00000
18 -10.2384 1.00000
19 -9.7016 1.00000
20 -8.3033 1.00000
21 -7.7145 1.00000
22 -7.4949 1.00000
23 -6.9540 1.00000
24 -6.8347 1.00000
25 -6.7583 1.00000
26 -6.6121 1.00013
27 -6.1928 0.99987
28 -1.6487 -0.00000
29 -0.5151 0.00000
30 -0.1928 0.00000
31 -0.1259 0.00000
32 0.0511 0.00000
33 0.0907 0.00000
34 0.1080 0.00000
35 0.2515 0.00000
36 0.2849 0.00000
37 0.2859 0.00000
38 0.3441 0.00000
39 0.4493 0.00000
40 0.4588 0.00000
41 0.4655 0.00000
42 0.4752 0.00000
43 0.4964 0.00000
44 0.5155 0.00000
45 0.5449 0.00000
46 0.5903 0.00000
47 0.6407 0.00000
48 0.6560 0.00000
49 0.6941 0.00000
50 0.7178 0.00000
51 0.7268 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 -25.4480 1.00000
2 -24.8039 1.00000
3 -24.7364 1.00000
4 -18.8556 1.00000
5 -17.0936 1.00000
6 -16.6749 1.00000
7 -16.4192 1.00000
8 -14.1811 1.00000
9 -12.9185 1.00000
10 -11.8092 1.00000
11 -11.5756 1.00000
12 -11.4547 1.00000
13 -10.8632 1.00000
14 -10.7935 1.00000
15 -10.6771 1.00000
16 -10.4870 1.00000
17 -10.3729 1.00000
18 -10.2384 1.00000
19 -9.7016 1.00000
20 -8.3033 1.00000
21 -7.7145 1.00000
22 -7.4949 1.00000
23 -6.9540 1.00000
24 -6.8347 1.00000
25 -6.7583 1.00000
26 -6.6121 1.00013
27 -6.1928 0.99987
28 -1.6487 -0.00000
29 -0.5152 0.00000
30 -0.1928 0.00000
31 -0.1259 0.00000
32 0.0511 0.00000
33 0.0907 0.00000
34 0.1080 0.00000
35 0.2515 0.00000
36 0.2850 0.00000
37 0.2859 0.00000
38 0.3441 0.00000
39 0.4493 0.00000
40 0.4588 0.00000
41 0.4655 0.00000
42 0.4752 0.00000
43 0.4964 0.00000
44 0.5155 0.00000
45 0.5449 0.00000
46 0.5903 0.00000
47 0.6407 0.00000
48 0.6560 0.00000
49 0.6942 0.00000
50 0.7178 0.00000
51 0.7268 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
19.639 27.408 -0.005 0.007 -0.000 -0.010 0.014 -0.000
27.408 38.254 -0.007 0.010 -0.000 -0.014 0.019 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 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 8.123 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 15.168
pseudopotential strength for first ion, spin component: 2
19.639 27.408 -0.005 0.007 -0.000 -0.010 0.014 -0.000
27.408 38.254 -0.007 0.010 -0.000 -0.014 0.019 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 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 8.123 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 15.168
total augmentation occupancy for first ion, spin component: 1
11.560 -5.959 -0.669 1.210 -0.142 0.286 -0.511 0.063
-5.959 3.262 0.499 -0.886 0.099 -0.196 0.344 -0.042
-0.669 0.499 5.233 0.556 0.040 -1.638 -0.284 -0.012
1.210 -0.886 0.556 5.274 0.260 -0.284 -1.644 -0.129
-0.142 0.099 0.040 0.260 5.648 -0.012 -0.129 -1.825
0.286 -0.196 -1.638 -0.284 -0.012 0.537 0.124 0.003
-0.511 0.344 -0.284 -1.644 -0.129 0.124 0.534 0.054
0.063 -0.042 -0.012 -0.129 -1.825 0.003 0.054 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 1221.05194 2153.96943 1274.00585 40.48053 -235.77447 -235.08207
Hartree 1780.97274 2758.48142 2027.26275 10.57480 -202.04393 -198.22044
E(xc) -215.74133 -215.54184 -215.61035 0.26774 -0.05780 0.02565
Local -3559.70093 -5483.30808 -3873.26216 -49.04255 438.24289 431.94423
n-local -87.67281 -93.97051 -95.53294 -1.50232 -1.76102 -1.96387
augment 13.51456 15.47267 15.56159 0.32723 0.35614 0.45137
Kinetic 843.77361 860.94602 863.66001 -1.20737 1.06312 2.69341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8580639 -3.0067479 -2.9710935 -0.1019437 0.0249232 -0.1517186
in kB -0.3815938 -0.4014453 -0.3966849 -0.0136110 0.0033276 -0.0202567
external PRESSURE = -0.3932413 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.141E+02 -.217E+02 0.508E+02 0.140E+02 0.231E+02 -.527E+02 0.142E+00 -.146E+01 0.190E+01 -.720E-03 -.439E-02 0.241E-02
0.150E+02 -.374E+01 0.152E+03 -.157E+02 0.984E+00 -.150E+03 0.685E+00 0.259E+01 -.182E+01 0.445E-03 -.237E-02 -.423E-02
-.676E+02 -.192E+03 0.780E+02 0.677E+02 0.192E+03 -.782E+02 -.958E-01 -.425E+00 0.977E-01 -.459E-03 -.267E-02 -.301E-02
0.919E+02 0.209E+03 -.772E+02 -.940E+02 -.214E+03 0.812E+02 0.209E+01 0.482E+01 -.394E+01 0.989E-04 -.238E-02 -.264E-02
-.236E+03 0.486E+02 0.309E+02 0.242E+03 -.498E+02 -.336E+02 -.609E+01 0.118E+01 0.267E+01 0.593E-03 -.404E-02 0.602E-02
0.221E+03 -.103E+03 -.235E+02 -.227E+03 0.106E+03 0.223E+02 0.604E+01 -.212E+01 0.119E+01 -.263E-02 -.160E-02 0.856E-02
0.175E+02 0.137E+02 0.830E+02 -.191E+02 -.156E+02 -.880E+02 0.160E+01 0.194E+01 0.500E+01 0.146E-03 -.339E-03 -.885E-04
-.140E+02 -.556E+02 0.584E+02 0.147E+02 0.590E+02 -.631E+02 -.631E+00 -.332E+01 0.460E+01 0.730E-04 -.337E-05 -.623E-03
-.302E+02 -.599E+02 -.359E+02 0.319E+02 0.622E+02 0.409E+02 -.169E+01 -.229E+01 -.498E+01 0.235E-03 0.202E-03 0.593E-03
-.320E+02 0.772E+02 -.161E+02 0.359E+02 -.811E+02 0.168E+02 -.389E+01 0.392E+01 -.681E+00 0.676E-03 -.923E-03 -.751E-04
0.326E+02 0.169E+02 -.723E+02 -.339E+02 -.149E+02 0.772E+02 0.130E+01 -.203E+01 -.501E+01 -.381E-03 0.416E-03 0.140E-02
0.660E+02 0.554E+02 0.182E+02 -.705E+02 -.578E+02 -.203E+02 0.458E+01 0.242E+01 0.214E+01 -.597E-03 -.529E-03 -.492E-03
-.516E+02 0.690E+02 -.776E+01 0.531E+02 -.744E+02 0.859E+01 -.151E+01 0.535E+01 -.819E+00 -.295E-04 -.318E-03 0.640E-03
-.433E+02 -.810E+00 0.678E+02 0.432E+02 0.185E+01 -.734E+02 0.429E-01 -.102E+01 0.551E+01 0.427E-04 -.629E-03 -.174E-03
-.773E+02 -.327E+02 -.268E+02 0.812E+02 0.360E+02 0.292E+02 -.387E+01 -.335E+01 -.237E+01 0.466E-04 -.728E-03 0.697E-03
0.786E+02 0.308E+02 -.138E+02 -.823E+02 -.350E+02 0.143E+02 0.366E+01 0.417E+01 -.525E+00 -.263E-03 -.183E-03 0.108E-02
0.443E+02 -.615E+02 -.468E+02 -.458E+02 0.657E+02 0.504E+02 0.144E+01 -.418E+01 -.357E+01 -.333E-03 -.804E-03 0.661E-03
0.442E+02 -.421E+02 0.548E+02 -.445E+02 0.441E+02 -.599E+02 0.352E+00 -.197E+01 0.518E+01 -.612E-03 -.984E-04 0.291E-03
0.720E+02 0.153E+03 0.211E+03 -.742E+02 -.154E+03 -.246E+03 0.218E+01 0.353E+00 0.343E+02 -.241E-02 -.426E-02 -.116E-01
-.139E+03 0.136E+02 -.213E+03 0.134E+03 -.105E+02 0.247E+03 0.543E+01 -.304E+01 -.341E+02 0.357E-03 0.485E-02 0.534E-02
0.280E+02 -.111E+03 -.246E+03 -.108E+02 0.116E+03 0.278E+03 -.172E+02 -.448E+01 -.320E+02 -.227E-02 0.747E-02 0.909E-02
-----------------------------------------------------------------------------------------------
0.548E+01 0.297E+01 0.271E+02 0.000E+00 0.000E+00 0.568E-13 -.547E+01 -.294E+01 -.271E+02 -.799E-02 -.133E-01 0.139E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24400 10.34373 10.27528 0.005067 -0.013497 0.006518
6.46377 11.37629 8.74068 -0.095749 -0.164184 0.031512
6.97118 12.61309 8.81718 0.062456 0.089885 -0.059280
5.07511 7.92682 10.68553 -0.026183 -0.040945 0.041854
8.91545 9.85925 10.46020 -0.019521 0.004303 0.043504
3.99305 11.53574 11.06771 0.020604 -0.026694 0.029931
6.15280 10.99907 7.76023 0.009439 -0.030190 0.000137
7.09305 13.25108 7.93953 0.006259 0.053351 -0.084931
7.29471 13.04809 9.76605 0.005836 0.021639 0.069016
5.85029 7.15216 10.81863 -0.023273 0.056336 -0.017215
4.82032 8.34173 11.67801 0.020459 -0.018846 -0.068345
4.17441 7.45299 10.26159 0.069526 0.043378 -0.004578
9.20842 8.81063 10.61997 0.005438 -0.047835 0.015147
8.89282 10.05917 9.37642 0.020590 0.014566 -0.014814
9.67121 10.51309 10.92103 0.032968 -0.012268 -0.006610
3.27378 10.70680 11.17175 -0.032092 -0.001966 0.026015
3.71365 12.34373 11.75666 -0.041158 0.019331 0.035465
3.93374 11.91945 10.03361 0.012519 0.018102 0.029159
5.52676 8.93927 9.78163 0.010666 -0.013482 -0.035703
7.65881 10.11583 11.08266 -0.022814 0.026550 -0.005330
5.31446 11.10735 11.40665 -0.021036 0.022468 -0.031451
-----------------------------------------------------------------------------------
total drift: 0.001428 0.011185 -0.013902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5057260419 eV
energy without entropy= -116.5174429038 energy(sigma->0) = -116.50963166
d Force = 0.2742107E-02[ 0.183E-02, 0.365E-02] d Energy = 0.2750374E-02-0.827E-05
d Force = 0.3266266E+01[ 0.328E+01, 0.325E+01] d Ewald = 0.3266267E+01-0.137E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002750 1 .order -0.002742 -0.003654 -0.001830
(g-gl).g = 0.913E-02 g.g = 0.863E-02 gl.gl = 0.121E-01
g(Force) = 0.863E-02 g(Stress)= 0.000E+00 ortho =-0.118E-03
gamma = 0.75701
trial = 0.42765
opt step = 0.85669 (harmonic = 0.85669) maximal distance =0.01703270
next E = -116.506636 (d E = -0.00366)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1155567E-03 (-0.7023327E-01)
number of electron 54.0000046 magnetization 0.0000000
augmentation part 2.4792062 magnetization 0.0000000
free energy = -0.116505605121E+03 energy without entropy= -0.116517327674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1021034E-02 (-0.1411167E-02)
number of electron 54.0000046 magnetization 0.0000000
augmentation part 2.4795299 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
1.0758
free energy = -0.116506626155E+03 energy without entropy= -0.116518349387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3161725E-04 (-0.3623424E-04)
number of electron 54.0000046 magnetization 0.0000000
augmentation part 2.4793359 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
0.9760 2.2733
free energy = -0.116506594537E+03 energy without entropy= -0.116518316476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5840140E-04 (-0.2276233E-04)
number of electron 54.0000046 magnetization 0.0000000
augmentation part 2.4791282 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.3434 1.0364 1.0364
free energy = -0.116506652939E+03 energy without entropy= -0.116518373338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5358037E-05 (-0.4125621E-05)
number of electron 54.0000046 magnetization 0.0000000
augmentation part 2.4791282 magnetization 0.0000000
free energy = -0.116506658297E+03 energy without entropy= -0.116518378988E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4636 3 -58.8708 4 -59.5653 5 -59.5298
6 -59.5072 7 -41.9591 8 -42.0536 9 -42.0774 10 -41.7833
11 -41.8366 12 -41.8201 13 -41.7855 14 -41.8429 15 -41.7829
16 -41.7826 17 -41.8061 18 -41.8084 19 -80.3018 20 -80.2616
21 -80.2145
E-fermi : -6.0248 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 -25.4367 1.00000
2 -24.7943 1.00000
3 -24.7286 1.00000
4 -18.8548 1.00000
5 -17.0910 1.00000
6 -16.6706 1.00000
7 -16.4165 1.00000
8 -14.1678 1.00000
9 -12.9138 1.00000
10 -11.7957 1.00000
11 -11.5714 1.00000
12 -11.4462 1.00000
13 -10.8571 1.00000
14 -10.7868 1.00000
15 -10.6772 1.00000
16 -10.4845 1.00000
17 -10.3736 1.00000
18 -10.2352 1.00000
19 -9.7086 1.00000
20 -8.2942 1.00000
21 -7.7160 1.00000
22 -7.4935 1.00000
23 -6.9552 1.00000
24 -6.8309 1.00000
25 -6.7556 1.00000
26 -6.6112 1.00014
27 -6.1930 0.99986
28 -1.6401 -0.00000
29 -0.5158 0.00000
30 -0.1916 0.00000
31 -0.1237 0.00000
32 0.0514 0.00000
33 0.0920 0.00000
34 0.1076 0.00000
35 0.2496 0.00000
36 0.2830 0.00000
37 0.2853 0.00000
38 0.3425 0.00000
39 0.4480 0.00000
40 0.4611 0.00000
41 0.4632 0.00000
42 0.4745 0.00000
43 0.4970 0.00000
44 0.5165 0.00000
45 0.5423 0.00000
46 0.5890 0.00000
47 0.6377 0.00000
48 0.6553 0.00000
49 0.6920 0.00000
50 0.7147 0.00000
51 0.7267 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 -25.4367 1.00000
2 -24.7943 1.00000
3 -24.7286 1.00000
4 -18.8548 1.00000
5 -17.0910 1.00000
6 -16.6706 1.00000
7 -16.4165 1.00000
8 -14.1678 1.00000
9 -12.9138 1.00000
10 -11.7957 1.00000
11 -11.5714 1.00000
12 -11.4462 1.00000
13 -10.8571 1.00000
14 -10.7868 1.00000
15 -10.6772 1.00000
16 -10.4845 1.00000
17 -10.3736 1.00000
18 -10.2352 1.00000
19 -9.7086 1.00000
20 -8.2942 1.00000
21 -7.7160 1.00000
22 -7.4935 1.00000
23 -6.9552 1.00000
24 -6.8309 1.00000
25 -6.7556 1.00000
26 -6.6112 1.00014
27 -6.1930 0.99986
28 -1.6401 -0.00000
29 -0.5158 0.00000
30 -0.1916 0.00000
31 -0.1237 0.00000
32 0.0514 0.00000
33 0.0920 0.00000
34 0.1076 0.00000
35 0.2496 0.00000
36 0.2829 0.00000
37 0.2853 0.00000
38 0.3425 0.00000
39 0.4479 0.00000
40 0.4611 0.00000
41 0.4632 0.00000
42 0.4745 0.00000
43 0.4969 0.00000
44 0.5164 0.00000
45 0.5423 0.00000
46 0.5890 0.00000
47 0.6376 0.00000
48 0.6552 0.00000
49 0.6919 0.00000
50 0.7147 0.00000
51 0.7267 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 27.408 -0.005 0.007 -0.000 -0.010 0.014 -0.000
27.408 38.254 -0.007 0.010 -0.000 -0.014 0.020 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.007 0.010 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 8.122 0.004 -0.000 15.163 0.007 -0.001
0.014 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 27.408 -0.005 0.007 -0.000 -0.010 0.014 -0.000
27.408 38.254 -0.007 0.010 -0.000 -0.014 0.020 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.007 0.010 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 8.122 0.004 -0.000 15.163 0.007 -0.001
0.014 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
11.516 -5.933 -0.652 1.214 -0.128 0.279 -0.512 0.058
-5.933 3.247 0.489 -0.889 0.091 -0.192 0.345 -0.039
-0.652 0.489 5.206 0.559 0.037 -1.628 -0.285 -0.011
1.214 -0.889 0.559 5.267 0.262 -0.285 -1.641 -0.129
-0.128 0.091 0.037 0.262 5.627 -0.011 -0.129 -1.817
0.279 -0.192 -1.628 -0.285 -0.011 0.533 0.125 0.003
-0.512 0.345 -0.285 -1.641 -0.129 0.125 0.533 0.055
0.058 -0.039 -0.011 -0.129 -1.817 0.003 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 1218.74921 2151.38210 1275.59373 39.98092 -232.41308 -234.40009
Hartree 1778.80099 2756.27882 2028.51957 10.27307 -200.25384 -197.84403
E(xc) -215.70043 -215.50013 -215.56800 0.26767 -0.05246 0.02613
Local -3555.18096 -5478.50895 -3876.22682 -48.24911 433.40723 430.94472
n-local -87.63150 -93.94302 -95.42392 -1.51727 -1.74489 -1.95355
augment 13.50905 15.46869 15.55551 0.32881 0.34507 0.44938
Kinetic 843.59456 860.77480 863.33359 -1.18237 0.78494 2.63986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9149453 -3.1035372 -3.2721906 -0.0982900 0.0729784 -0.1375740
in kB -0.3891883 -0.4143681 -0.4368858 -0.0131232 0.0097437 -0.0183682
external PRESSURE = -0.4134807 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.136E+02 -.213E+02 0.509E+02 0.135E+02 0.228E+02 -.528E+02 0.934E-01 -.149E+01 0.190E+01 -.638E-03 -.469E-02 0.311E-02
0.151E+02 -.339E+01 0.152E+03 -.159E+02 0.599E+00 -.151E+03 0.680E+00 0.256E+01 -.176E+01 0.603E-03 -.258E-02 -.367E-02
-.675E+02 -.192E+03 0.782E+02 0.677E+02 0.193E+03 -.785E+02 -.849E-01 -.373E+00 0.667E-02 -.295E-03 -.281E-02 -.254E-02
0.916E+02 0.209E+03 -.773E+02 -.937E+02 -.213E+03 0.813E+02 0.210E+01 0.482E+01 -.396E+01 0.193E-03 -.250E-02 -.203E-02
-.236E+03 0.490E+02 0.307E+02 0.242E+03 -.502E+02 -.333E+02 -.610E+01 0.119E+01 0.264E+01 0.699E-03 -.422E-02 0.648E-02
0.221E+03 -.103E+03 -.239E+02 -.227E+03 0.105E+03 0.227E+02 0.605E+01 -.211E+01 0.116E+01 -.234E-02 -.201E-02 0.909E-02
0.174E+02 0.139E+02 0.830E+02 -.190E+02 -.159E+02 -.880E+02 0.159E+01 0.197E+01 0.500E+01 0.170E-03 -.388E-03 -.285E-04
-.140E+02 -.553E+02 0.583E+02 0.147E+02 0.586E+02 -.628E+02 -.627E+00 -.327E+01 0.454E+01 0.108E-03 -.252E-04 -.550E-03
-.302E+02 -.600E+02 -.358E+02 0.319E+02 0.623E+02 0.408E+02 -.170E+01 -.230E+01 -.498E+01 0.284E-03 0.156E-03 0.740E-03
-.322E+02 0.771E+02 -.159E+02 0.360E+02 -.809E+02 0.166E+02 -.390E+01 0.390E+01 -.657E+00 0.682E-03 -.929E-03 0.596E-04
0.326E+02 0.169E+02 -.722E+02 -.339E+02 -.149E+02 0.771E+02 0.130E+01 -.203E+01 -.501E+01 -.350E-03 0.379E-03 0.151E-02
0.659E+02 0.554E+02 0.184E+02 -.704E+02 -.578E+02 -.206E+02 0.457E+01 0.242E+01 0.217E+01 -.584E-03 -.581E-03 -.357E-03
-.513E+02 0.691E+02 -.797E+01 0.528E+02 -.745E+02 0.881E+01 -.149E+01 0.535E+01 -.834E+00 -.526E-04 -.333E-03 0.773E-03
-.434E+02 -.703E+00 0.677E+02 0.434E+02 0.172E+01 -.732E+02 0.283E-01 -.101E+01 0.549E+01 0.895E-04 -.662E-03 -.297E-04
-.774E+02 -.325E+02 -.269E+02 0.813E+02 0.358E+02 0.293E+02 -.389E+01 -.334E+01 -.238E+01 0.678E-04 -.755E-03 0.802E-03
0.784E+02 0.310E+02 -.139E+02 -.821E+02 -.352E+02 0.144E+02 0.364E+01 0.419E+01 -.528E+00 -.201E-03 -.287E-03 0.122E-02
0.442E+02 -.614E+02 -.470E+02 -.457E+02 0.655E+02 0.507E+02 0.143E+01 -.417E+01 -.359E+01 -.287E-03 -.872E-03 0.768E-03
0.443E+02 -.422E+02 0.546E+02 -.447E+02 0.441E+02 -.597E+02 0.372E+00 -.197E+01 0.517E+01 -.593E-03 -.158E-03 0.422E-03
0.721E+02 0.153E+03 0.211E+03 -.743E+02 -.153E+03 -.245E+03 0.221E+01 0.411E+00 0.343E+02 -.206E-02 -.446E-02 -.102E-01
-.139E+03 0.126E+02 -.212E+03 0.134E+03 -.929E+01 0.246E+03 0.546E+01 -.328E+01 -.340E+02 0.274E-03 0.371E-02 0.631E-02
0.275E+02 -.112E+03 -.245E+03 -.101E+02 0.116E+03 0.277E+03 -.173E+02 -.462E+01 -.319E+02 -.209E-02 0.628E-02 0.101E-01
-----------------------------------------------------------------------------------------------
0.562E+01 0.320E+01 0.271E+02 -.142E-13 0.284E-13 0.000E+00 -.562E+01 -.317E+01 -.272E+02 -.632E-02 -.177E-01 0.220E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24330 10.34613 10.27410 -0.007258 -0.038779 -0.015077
6.46373 11.37608 8.73625 -0.116988 -0.232787 0.083044
6.97039 12.61189 8.81458 0.096210 0.227242 -0.232928
5.07513 7.92589 10.68419 0.009414 -0.018436 -0.013131
8.91551 9.85890 10.46360 -0.047759 -0.010665 -0.002993
3.99202 11.53661 11.07256 0.030139 -0.018737 0.019859
6.15446 10.99472 7.75689 0.011537 -0.015797 -0.000857
7.09384 13.25115 7.93191 -0.007034 -0.031094 0.045617
7.29358 13.04900 9.76210 0.003570 0.020052 0.082725
5.85390 7.15283 10.81397 -0.057415 0.074472 -0.002904
4.81896 8.34119 11.67680 0.027292 -0.034256 -0.088641
4.17623 7.45252 10.25528 0.075194 0.037895 0.021502
9.20349 8.80932 10.62591 0.008073 -0.050267 0.008992
8.89595 10.05772 9.37814 0.024113 0.006423 0.026974
9.67241 10.50907 10.92553 0.049538 0.008871 0.003252
3.27585 10.70514 11.17723 -0.035209 -0.000436 0.027200
3.71419 12.34209 11.76519 -0.050445 0.018151 0.026969
3.92839 11.92223 10.03880 0.013203 0.014500 0.047676
5.52620 8.94002 9.77835 0.018937 0.012478 0.029551
7.65839 10.12109 11.08273 -0.032115 0.029162 -0.010541
5.31587 11.11175 11.40687 -0.012998 0.002009 -0.056288
-----------------------------------------------------------------------------------
total drift: -0.004962 0.014489 -0.021062
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5066582968 eV
energy without entropy= -116.5183789878 energy(sigma->0) = -116.51056519
d Force = 0.9390737E-03[ 0.421E-04, 0.184E-02] d Energy = 0.9322548E-03 0.682E-05
d Force = 0.3302180E+01[ 0.331E+01, 0.329E+01] d Ewald = 0.3302181E+01-0.167E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1393042E-02 (-0.5070247E-01)
number of electron 54.0000037 magnetization 0.0000000
augmentation part 2.4779121 magnetization 0.0000000
free energy = -0.116508045981E+03 energy without entropy= -0.116519762560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6582200E-03 (-0.1000193E-02)
number of electron 54.0000037 magnetization 0.0000000
augmentation part 2.4781643 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
1.0406
free energy = -0.116508704201E+03 energy without entropy= -0.116520423555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4484901E-04 (-0.3622578E-04)
number of electron 54.0000037 magnetization 0.0000000
augmentation part 2.4780316 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
1.0180 2.0469
free energy = -0.116508659352E+03 energy without entropy= -0.116520377817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3820931E-04 (-0.1580334E-04)
number of electron 54.0000037 magnetization 0.0000000
augmentation part 2.4778898 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
2.3209 1.0959 1.0959
free energy = -0.116508697561E+03 energy without entropy= -0.116520414822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7530984E-05 (-0.2605795E-05)
number of electron 54.0000037 magnetization 0.0000000
augmentation part 2.4778898 magnetization 0.0000000
free energy = -0.116508705092E+03 energy without entropy= -0.116520423118E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4671 3 -58.8793 4 -59.5656 5 -59.5314
6 -59.5074 7 -41.9619 8 -42.0649 9 -42.0659 10 -41.7932
11 -41.8490 12 -41.8320 13 -41.7796 14 -41.8349 15 -41.7806
16 -41.7799 17 -41.7991 18 -41.8029 19 -80.2976 20 -80.2624
21 -80.2159
E-fermi : -6.0246 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 -25.4319 1.00000
2 -24.7902 1.00000
3 -24.7252 1.00000
4 -18.8287 1.00000
5 -17.0895 1.00000
6 -16.6734 1.00000
7 -16.4114 1.00000
8 -14.1714 1.00000
9 -12.9103 1.00000
10 -11.7895 1.00000
11 -11.5695 1.00000
12 -11.4415 1.00000
13 -10.8550 1.00000
14 -10.7843 1.00000
15 -10.6743 1.00000
16 -10.4849 1.00000
17 -10.3762 1.00000
18 -10.2328 1.00000
19 -9.6894 1.00000
20 -8.3026 1.00000
21 -7.7222 1.00000
22 -7.4917 1.00000
23 -6.9389 1.00000
24 -6.8347 1.00000
25 -6.7542 1.00000
26 -6.6119 1.00013
27 -6.1928 0.99987
28 -1.6602 -0.00000
29 -0.5178 0.00000
30 -0.1934 0.00000
31 -0.1260 0.00000
32 0.0513 0.00000
33 0.0948 0.00000
34 0.1064 0.00000
35 0.2499 0.00000
36 0.2819 0.00000
37 0.2862 0.00000
38 0.3408 0.00000
39 0.4469 0.00000
40 0.4613 0.00000
41 0.4638 0.00000
42 0.4736 0.00000
43 0.4987 0.00000
44 0.5196 0.00000
45 0.5439 0.00000
46 0.5875 0.00000
47 0.6371 0.00000
48 0.6574 0.00000
49 0.6927 0.00000
50 0.7131 0.00000
51 0.7292 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 -25.4319 1.00000
2 -24.7902 1.00000
3 -24.7252 1.00000
4 -18.8287 1.00000
5 -17.0895 1.00000
6 -16.6734 1.00000
7 -16.4114 1.00000
8 -14.1714 1.00000
9 -12.9103 1.00000
10 -11.7895 1.00000
11 -11.5695 1.00000
12 -11.4415 1.00000
13 -10.8550 1.00000
14 -10.7843 1.00000
15 -10.6743 1.00000
16 -10.4849 1.00000
17 -10.3762 1.00000
18 -10.2328 1.00000
19 -9.6894 1.00000
20 -8.3026 1.00000
21 -7.7222 1.00000
22 -7.4917 1.00000
23 -6.9389 1.00000
24 -6.8347 1.00000
25 -6.7542 1.00000
26 -6.6119 1.00013
27 -6.1928 0.99987
28 -1.6602 -0.00000
29 -0.5178 0.00000
30 -0.1934 0.00000
31 -0.1260 0.00000
32 0.0513 0.00000
33 0.0948 0.00000
34 0.1064 0.00000
35 0.2499 0.00000
36 0.2819 0.00000
37 0.2862 0.00000
38 0.3408 0.00000
39 0.4469 0.00000
40 0.4613 0.00000
41 0.4638 0.00000
42 0.4736 0.00000
43 0.4986 0.00000
44 0.5196 0.00000
45 0.5439 0.00000
46 0.5875 0.00000
47 0.6371 0.00000
48 0.6574 0.00000
49 0.6927 0.00000
50 0.7131 0.00000
51 0.7291 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
19.639 27.408 -0.005 0.008 -0.000 -0.010 0.014 -0.000
27.408 38.254 -0.007 0.010 -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 0.010 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 8.122 0.004 -0.000 15.163 0.006 -0.001
0.014 0.020 0.004 8.123 0.002 0.006 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 0.010 -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 0.010 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 8.122 0.004 -0.000 15.163 0.006 -0.001
0.014 0.020 0.004 8.123 0.002 0.006 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
11.506 -5.926 -0.639 1.208 -0.118 0.274 -0.510 0.053
-5.926 3.243 0.480 -0.886 0.084 -0.189 0.344 -0.036
-0.639 0.480 5.198 0.560 0.038 -1.625 -0.286 -0.011
1.208 -0.886 0.560 5.273 0.266 -0.285 -1.643 -0.130
-0.118 0.084 0.038 0.266 5.618 -0.012 -0.131 -1.813
0.274 -0.189 -1.625 -0.285 -0.012 0.532 0.125 0.003
-0.510 0.344 -0.286 -1.643 -0.131 0.125 0.534 0.055
0.053 -0.036 -0.011 -0.130 -1.813 0.003 0.055 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 1217.13126 2148.84493 1277.17872 39.15953 -230.44553 -234.18353
Hartree 1777.10843 2754.67965 2029.38898 10.04851 -198.85700 -197.65733
E(xc) -215.66291 -215.46577 -215.53121 0.26568 -0.04956 0.02502
Local -3551.77153 -5474.61638 -3878.63974 -47.38422 430.10667 430.51973
n-local -87.59443 -93.89395 -95.34771 -1.51998 -1.74076 -1.94653
augment 13.50945 15.47296 15.55813 0.33168 0.33752 0.44879
Kinetic 843.37409 860.59497 863.08153 -1.13493 0.65549 2.65804
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9614863 -3.4394473 -3.3671359 -0.2337406 0.0068393 -0.1358111
in kB -0.3954022 -0.4592170 -0.4495624 -0.0312078 0.0009131 -0.0181328
external PRESSURE = -0.4347272 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.211E+02 0.508E+02 0.132E+02 0.226E+02 -.528E+02 0.585E-01 -.151E+01 0.195E+01 -.119E-02 -.625E-02 0.163E-02
0.150E+02 -.395E+01 0.152E+03 -.158E+02 0.133E+01 -.151E+03 0.730E+00 0.266E+01 -.178E+01 -.152E-02 -.714E-02 -.233E-02
-.673E+02 -.191E+03 0.784E+02 0.674E+02 0.192E+03 -.787E+02 -.122E+00 -.454E+00 0.427E-01 0.177E-02 0.262E-02 -.418E-02
0.914E+02 0.208E+03 -.774E+02 -.934E+02 -.213E+03 0.813E+02 0.210E+01 0.483E+01 -.397E+01 0.711E-03 -.223E-02 -.180E-02
-.236E+03 0.494E+02 0.304E+02 0.242E+03 -.506E+02 -.331E+02 -.610E+01 0.121E+01 0.263E+01 0.323E-03 -.420E-02 0.398E-02
0.221E+03 -.103E+03 -.243E+02 -.228E+03 0.105E+03 0.232E+02 0.605E+01 -.209E+01 0.115E+01 -.207E-02 -.266E-02 0.577E-02
0.172E+02 0.140E+02 0.830E+02 -.188E+02 -.160E+02 -.880E+02 0.158E+01 0.198E+01 0.501E+01 -.103E-03 -.867E-03 -.358E-03
-.140E+02 -.552E+02 0.584E+02 0.147E+02 0.584E+02 -.629E+02 -.628E+00 -.327E+01 0.456E+01 0.302E-03 0.446E-03 -.712E-03
-.301E+02 -.599E+02 -.357E+02 0.317E+02 0.622E+02 0.407E+02 -.168E+01 -.228E+01 -.496E+01 0.536E-03 0.604E-03 0.689E-03
-.323E+02 0.770E+02 -.158E+02 0.362E+02 -.809E+02 0.165E+02 -.392E+01 0.389E+01 -.642E+00 -.358E-03 0.874E-04 -.776E-04
0.327E+02 0.169E+02 -.721E+02 -.339E+02 -.149E+02 0.770E+02 0.131E+01 -.204E+01 -.501E+01 0.117E-03 -.412E-03 0.729E-04
0.658E+02 0.554E+02 0.186E+02 -.703E+02 -.578E+02 -.208E+02 0.457E+01 0.242E+01 0.220E+01 0.661E-03 -.509E-04 0.236E-03
-.511E+02 0.692E+02 -.814E+01 0.526E+02 -.746E+02 0.899E+01 -.147E+01 0.535E+01 -.844E+00 -.890E-05 -.972E-03 0.629E-03
-.435E+02 -.642E+00 0.676E+02 0.435E+02 0.165E+01 -.730E+02 0.119E-01 -.101E+01 0.548E+01 -.302E-04 -.654E-03 -.433E-03
-.774E+02 -.323E+02 -.270E+02 0.814E+02 0.356E+02 0.294E+02 -.389E+01 -.332E+01 -.238E+01 0.434E-03 -.395E-03 0.799E-03
0.783E+02 0.311E+02 -.140E+02 -.819E+02 -.353E+02 0.146E+02 0.363E+01 0.419E+01 -.530E+00 -.276E-03 -.772E-03 0.861E-03
0.442E+02 -.612E+02 -.472E+02 -.457E+02 0.653E+02 0.508E+02 0.142E+01 -.415E+01 -.359E+01 -.332E-03 -.550E-03 0.767E-03
0.444E+02 -.422E+02 0.545E+02 -.448E+02 0.442E+02 -.596E+02 0.389E+00 -.198E+01 0.516E+01 -.399E-03 -.357E-03 0.949E-04
0.722E+02 0.153E+03 0.211E+03 -.744E+02 -.153E+03 -.245E+03 0.224E+01 0.457E+00 0.343E+02 -.182E-02 -.722E-02 -.309E-02
-.139E+03 0.117E+02 -.212E+03 0.133E+03 -.816E+01 0.246E+03 0.549E+01 -.349E+01 -.340E+02 -.324E-02 0.832E-03 0.492E-02
0.270E+02 -.112E+03 -.244E+03 -.950E+01 0.117E+03 0.276E+03 -.175E+02 -.474E+01 -.318E+02 -.771E-03 0.984E-03 0.516E-02
-----------------------------------------------------------------------------------------------
0.572E+01 0.340E+01 0.269E+02 -.711E-14 -.995E-13 0.171E-12 -.572E+01 -.336E+01 -.270E+02 -.727E-02 -.291E-01 0.126E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24268 10.34756 10.27300 -0.022019 -0.053191 -0.008555
6.46234 11.37323 8.73375 -0.006543 0.027548 0.085482
6.97087 12.61359 8.80985 0.004796 -0.011328 -0.172606
5.07526 7.92494 10.68299 0.040033 0.027648 -0.064320
8.91501 9.85851 10.46622 -0.034721 -0.020960 -0.017146
3.99157 11.53707 11.07658 0.010993 -0.000856 0.022122
6.15590 10.99114 7.75426 0.003667 -0.020849 -0.008396
7.09438 13.25086 7.92647 -0.002708 -0.024224 0.037387
7.29273 13.04995 9.75998 -0.009959 0.009534 0.028735
5.85607 7.15422 10.81030 -0.056027 0.060707 0.010316
4.81821 8.34038 11.67482 0.025057 -0.036041 -0.078485
4.17853 7.45260 10.25058 0.053363 0.019598 0.026945
9.19973 8.80771 10.63067 0.001118 -0.033343 0.001504
8.89868 10.05665 9.37981 0.022440 0.000772 0.049859
9.67391 10.50603 10.92909 0.040595 0.008935 0.001280
3.27707 10.70384 11.18184 -0.029184 0.006021 0.025743
3.71402 12.34101 11.77217 -0.048624 0.004021 0.010999
3.92436 11.92458 10.04342 0.011403 0.012576 0.056304
5.52598 8.94074 9.77613 0.020292 0.017978 0.071799
7.65770 10.12554 11.08267 -0.027084 0.024590 -0.013654
5.31681 11.11521 11.40639 0.003112 -0.019136 -0.065314
-----------------------------------------------------------------------------------
total drift: -0.011328 0.011681 -0.015900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5087050921 eV
energy without entropy= -116.5204231181 energy(sigma->0) = -116.51261110
d Force = 0.2047901E-02[ 0.112E-02, 0.298E-02] d Energy = 0.2046795E-02 0.111E-05
d Force = 0.2570199E+01[ 0.258E+01, 0.256E+01] d Ewald = 0.2570197E+01 0.190E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002047 1 .order -0.002048 -0.002980 -0.001116
(g-gl).g = 0.121E-01 g.g = 0.123E-01 gl.gl = 0.863E-02
g(Force) = 0.123E-01 g(Stress)= 0.000E+00 ortho = 0.982E-04
gamma = 1.40043
trial = 0.23974
opt step = 0.38324 (harmonic = 0.38324) maximal distance =0.01116925
next E = -116.509040 (d E = -0.00238)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1266806E-03 (-0.1817827E-01)
number of electron 54.0000031 magnetization 0.0000000
augmentation part 2.4771914 magnetization 0.0000000
free energy = -0.116508824242E+03 energy without entropy= -0.116520540094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2350566E-03 (-0.3582879E-03)
number of electron 54.0000031 magnetization 0.0000000
augmentation part 2.4773120 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0456
1.0456
free energy = -0.116509059298E+03 energy without entropy= -0.116520776704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1450520E-04 (-0.1263217E-04)
number of electron 54.0000031 magnetization 0.0000000
augmentation part 2.4772433 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
1.0144 2.0650
free energy = -0.116509044793E+03 energy without entropy= -0.116520761624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1644717E-04 (-0.5674083E-05)
number of electron 54.0000031 magnetization 0.0000000
augmentation part 2.4771560 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
2.3256 1.1000 1.1000
free energy = -0.116509061240E+03 energy without entropy= -0.116520777386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4283091E-05 (-0.9481058E-06)
number of electron 54.0000031 magnetization 0.0000000
augmentation part 2.4771560 magnetization 0.0000000
free energy = -0.116509065523E+03 energy without entropy= -0.116520782187E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7869 2 -58.4687 3 -58.8839 4 -59.5671 5 -59.5317
6 -59.5072 7 -41.9635 8 -42.0719 9 -42.0584 10 -41.7998
11 -41.8570 12 -41.8398 13 -41.7759 14 -41.8299 15 -41.7789
16 -41.7780 17 -41.7945 18 -41.7991 19 -80.2956 20 -80.2623
21 -80.2160
E-fermi : -6.0242 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 -25.4289 1.00000
2 -24.7878 1.00000
3 -24.7228 1.00000
4 -18.8126 1.00000
5 -17.0885 1.00000
6 -16.6755 1.00000
7 -16.4079 1.00000
8 -14.1735 1.00000
9 -12.9080 1.00000
10 -11.7861 1.00000
11 -11.5680 1.00000
12 -11.4385 1.00000
13 -10.8538 1.00000
14 -10.7830 1.00000
15 -10.6722 1.00000
16 -10.4851 1.00000
17 -10.3778 1.00000
18 -10.2309 1.00000
19 -9.6774 1.00000
20 -8.3075 1.00000
21 -7.7261 1.00000
22 -7.4905 1.00000
23 -6.9289 1.00000
24 -6.8368 1.00000
25 -6.7533 1.00000
26 -6.6120 1.00013
27 -6.1925 0.99987
28 -1.6719 -0.00000
29 -0.5192 0.00000
30 -0.1949 0.00000
31 -0.1273 0.00000
32 0.0522 0.00000
33 0.0956 0.00000
34 0.1061 0.00000
35 0.2498 0.00000
36 0.2832 0.00000
37 0.2889 0.00000
38 0.3404 0.00000
39 0.4473 0.00000
40 0.4610 0.00000
41 0.4656 0.00000
42 0.4737 0.00000
43 0.5005 0.00000
44 0.5219 0.00000
45 0.5472 0.00000
46 0.5885 0.00000
47 0.6390 0.00000
48 0.6622 0.00000
49 0.6952 0.00000
50 0.7134 0.00000
51 0.7324 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 -25.4289 1.00000
2 -24.7878 1.00000
3 -24.7228 1.00000
4 -18.8126 1.00000
5 -17.0885 1.00000
6 -16.6755 1.00000
7 -16.4079 1.00000
8 -14.1735 1.00000
9 -12.9080 1.00000
10 -11.7861 1.00000
11 -11.5680 1.00000
12 -11.4385 1.00000
13 -10.8538 1.00000
14 -10.7830 1.00000
15 -10.6722 1.00000
16 -10.4851 1.00000
17 -10.3778 1.00000
18 -10.2309 1.00000
19 -9.6774 1.00000
20 -8.3075 1.00000
21 -7.7261 1.00000
22 -7.4905 1.00000
23 -6.9289 1.00000
24 -6.8368 1.00000
25 -6.7533 1.00000
26 -6.6120 1.00013
27 -6.1925 0.99987
28 -1.6719 -0.00000
29 -0.5192 0.00000
30 -0.1948 0.00000
31 -0.1273 0.00000
32 0.0522 0.00000
33 0.0956 0.00000
34 0.1061 0.00000
35 0.2498 0.00000
36 0.2832 0.00000
37 0.2889 0.00000
38 0.3404 0.00000
39 0.4473 0.00000
40 0.4610 0.00000
41 0.4656 0.00000
42 0.4737 0.00000
43 0.5005 0.00000
44 0.5218 0.00000
45 0.5472 0.00000
46 0.5885 0.00000
47 0.6390 0.00000
48 0.6622 0.00000
49 0.6952 0.00000
50 0.7134 0.00000
51 0.7324 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
19.639 27.407 -0.005 0.008 -0.000 -0.010 0.014 -0.000
27.407 38.254 -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 4.354 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 8.122 0.004 -0.000 15.162 0.006 -0.001
0.014 0.020 0.004 8.123 0.002 0.006 15.164 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 -0.010 0.014 -0.000
27.407 38.254 -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 4.354 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 8.122 0.004 -0.000 15.162 0.006 -0.001
0.014 0.020 0.004 8.123 0.002 0.006 15.164 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
11.500 -5.923 -0.631 1.203 -0.112 0.271 -0.508 0.051
-5.923 3.240 0.475 -0.883 0.080 -0.187 0.343 -0.035
-0.631 0.475 5.193 0.560 0.039 -1.624 -0.286 -0.012
1.203 -0.883 0.560 5.277 0.268 -0.285 -1.644 -0.131
-0.112 0.080 0.039 0.268 5.613 -0.012 -0.131 -1.811
0.271 -0.187 -1.624 -0.285 -0.012 0.532 0.125 0.003
-0.508 0.343 -0.286 -1.644 -0.131 0.125 0.534 0.055
0.051 -0.035 -0.012 -0.131 -1.811 0.003 0.055 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 1216.15262 2147.32908 1278.12701 38.67278 -229.26858 -234.05501
Hartree 1776.08257 2753.72290 2029.90560 9.91940 -198.02231 -197.54509
E(xc) -215.64047 -215.44519 -215.50923 0.26450 -0.04781 0.02435
Local -3549.70896 -5472.28735 -3880.08235 -46.87528 428.13442 430.26590
n-local -87.57538 -93.86160 -95.30247 -1.52094 -1.73814 -1.94534
augment 13.50972 15.47531 15.55951 0.33331 0.33309 0.44847
Kinetic 843.24102 860.48337 862.92593 -1.10707 0.58077 2.67016
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9947295 -3.6393417 -3.4318419 -0.3133036 -0.0285687 -0.1365678
in kB -0.3998406 -0.4859059 -0.4582016 -0.0418307 -0.0038143 -0.0182338
external PRESSURE = -0.4479827 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.131E+02 -.210E+02 0.508E+02 0.130E+02 0.224E+02 -.528E+02 0.403E-01 -.152E+01 0.198E+01 -.654E-03 -.420E-02 0.133E-02
0.150E+02 -.429E+01 0.152E+03 -.157E+02 0.176E+01 -.150E+03 0.761E+00 0.271E+01 -.179E+01 -.860E-03 -.457E-02 -.131E-02
-.671E+02 -.191E+03 0.786E+02 0.672E+02 0.191E+03 -.788E+02 -.143E+00 -.501E+00 0.641E-01 0.118E-02 0.156E-02 -.258E-02
0.913E+02 0.208E+03 -.774E+02 -.933E+02 -.213E+03 0.813E+02 0.211E+01 0.484E+01 -.398E+01 0.434E-03 -.175E-02 -.748E-03
-.236E+03 0.496E+02 0.303E+02 0.242E+03 -.508E+02 -.329E+02 -.609E+01 0.122E+01 0.263E+01 -.616E-04 -.272E-02 0.263E-02
0.222E+03 -.103E+03 -.245E+02 -.228E+03 0.105E+03 0.234E+02 0.606E+01 -.209E+01 0.114E+01 -.100E-02 -.200E-02 0.368E-02
0.172E+02 0.140E+02 0.830E+02 -.187E+02 -.160E+02 -.880E+02 0.157E+01 0.198E+01 0.502E+01 -.535E-04 -.580E-03 -.259E-03
-.140E+02 -.551E+02 0.584E+02 0.147E+02 0.584E+02 -.629E+02 -.629E+00 -.327E+01 0.457E+01 0.222E-03 0.332E-03 -.542E-03
-.300E+02 -.598E+02 -.356E+02 0.316E+02 0.621E+02 0.406E+02 -.167E+01 -.227E+01 -.496E+01 0.356E-03 0.360E-03 0.434E-03
-.324E+02 0.770E+02 -.157E+02 0.363E+02 -.808E+02 0.164E+02 -.393E+01 0.389E+01 -.634E+00 -.245E-03 0.365E-05 0.142E-04
0.327E+02 0.169E+02 -.721E+02 -.340E+02 -.149E+02 0.770E+02 0.131E+01 -.204E+01 -.501E+01 0.101E-03 -.352E-03 0.719E-04
0.658E+02 0.554E+02 0.187E+02 -.703E+02 -.579E+02 -.209E+02 0.457E+01 0.242E+01 0.222E+01 0.438E-03 -.110E-03 0.213E-03
-.510E+02 0.692E+02 -.824E+01 0.524E+02 -.746E+02 0.909E+01 -.146E+01 0.534E+01 -.850E+00 -.695E-04 -.633E-03 0.434E-03
-.436E+02 -.605E+00 0.675E+02 0.436E+02 0.161E+01 -.730E+02 0.206E-02 -.100E+01 0.547E+01 -.308E-04 -.449E-03 -.203E-03
-.775E+02 -.322E+02 -.270E+02 0.814E+02 0.355E+02 0.294E+02 -.390E+01 -.331E+01 -.238E+01 0.226E-03 -.303E-03 0.508E-03
0.782E+02 0.312E+02 -.141E+02 -.819E+02 -.353E+02 0.146E+02 0.362E+01 0.419E+01 -.531E+00 -.128E-03 -.586E-03 0.575E-03
0.442E+02 -.611E+02 -.473E+02 -.456E+02 0.652E+02 0.509E+02 0.142E+01 -.414E+01 -.360E+01 -.181E-03 -.391E-03 0.528E-03
0.445E+02 -.422E+02 0.544E+02 -.449E+02 0.442E+02 -.595E+02 0.399E+00 -.198E+01 0.516E+01 -.214E-03 -.280E-03 0.912E-04
0.723E+02 0.153E+03 0.210E+03 -.745E+02 -.153E+03 -.245E+03 0.226E+01 0.483E+00 0.343E+02 -.118E-02 -.502E-02 -.104E-02
-.139E+03 0.111E+02 -.212E+03 0.133E+03 -.749E+01 0.246E+03 0.551E+01 -.362E+01 -.340E+02 -.197E-02 -.587E-03 0.336E-02
0.267E+02 -.112E+03 -.244E+03 -.913E+01 0.117E+03 0.276E+03 -.176E+02 -.480E+01 -.317E+02 -.419E-03 -.503E-03 0.361E-02
-----------------------------------------------------------------------------------------------
0.578E+01 0.351E+01 0.268E+02 -.284E-13 0.426E-13 -.171E-12 -.578E+01 -.348E+01 -.269E+02 -.411E-02 -.228E-01 0.108E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24231 10.34841 10.27235 -0.028127 -0.062088 -0.003064
6.46151 11.37152 8.73225 0.058423 0.177260 0.085845
6.97117 12.61460 8.80702 -0.047420 -0.149350 -0.135804
5.07534 7.92438 10.68227 0.058221 0.054454 -0.095208
8.91470 9.85828 10.46779 -0.026966 -0.027372 -0.024440
3.99130 11.53735 11.07899 0.000792 0.009940 0.022753
6.15676 10.98899 7.75269 -0.001545 -0.024224 -0.013480
7.09470 13.25068 7.92321 -0.000382 -0.019927 0.032174
7.29222 13.05051 9.75870 -0.018092 0.003543 -0.003200
5.85737 7.15505 10.80810 -0.056284 0.053131 0.018062
4.81776 8.33989 11.67364 0.023491 -0.037388 -0.073223
4.17991 7.45264 10.24777 0.040854 0.009119 0.030347
9.19747 8.80675 10.63352 -0.003138 -0.023544 -0.003078
8.90031 10.05602 9.38080 0.020942 -0.002639 0.063277
9.67482 10.50422 10.93122 0.034975 0.009162 0.000322
3.27779 10.70306 11.18459 -0.026125 0.009825 0.024882
3.71392 12.34037 11.77636 -0.047812 -0.004509 0.001475
3.92195 11.92598 10.04618 0.010020 0.011234 0.061518
5.52585 8.94118 9.77480 0.019943 0.019943 0.096612
7.65728 10.12820 11.08263 -0.024766 0.023979 -0.015022
5.31738 11.11729 11.40611 0.012996 -0.030550 -0.070747
-----------------------------------------------------------------------------------
total drift: -0.007125 0.011611 -0.011604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5090655233 eV
energy without entropy= -116.5207821867 energy(sigma->0) = -116.51297108
d Force = 0.3469864E-03[ 0.261E-04, 0.668E-03] d Energy = 0.3604313E-03-0.134E-04
d Force = 0.1546263E+01[ 0.155E+01, 0.154E+01] d Ewald = 0.1546262E+01 0.362E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1250190E-02 (-0.2736411E-01)
number of electron 54.0000024 magnetization 0.0000000
augmentation part 2.4773501 magnetization 0.0000000
free energy = -0.116510311430E+03 energy without entropy= -0.116522033343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3273497E-03 (-0.4798607E-03)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4779398 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
1.1084
free energy = -0.116510638780E+03 energy without entropy= -0.116522362974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2408320E-04 (-0.1478823E-04)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4777175 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
0.9569 2.3024
free energy = -0.116510614697E+03 energy without entropy= -0.116522337622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1869325E-04 (-0.1058783E-04)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4775872 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
2.3079 0.9552 0.9552
free energy = -0.116510633390E+03 energy without entropy= -0.116522355217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4709345E-06 (-0.1768919E-05)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4775872 magnetization 0.0000000
free energy = -0.116510633861E+03 energy without entropy= -0.116522356547E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7859 2 -58.4644 3 -58.8803 4 -59.5676 5 -59.5333
6 -59.5079 7 -41.9412 8 -42.0822 9 -42.0206 10 -41.8126
11 -41.8630 12 -41.8485 13 -41.7718 14 -41.8342 15 -41.7683
16 -41.7745 17 -41.7913 18 -41.7993 19 -80.3044 20 -80.2610
21 -80.2159
E-fermi : -6.0263 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 -25.4341 1.00000
2 -24.7903 1.00000
3 -24.7310 1.00000
4 -18.8111 1.00000
5 -17.0913 1.00000
6 -16.6830 1.00000
7 -16.4059 1.00000
8 -14.1626 1.00000
9 -12.9062 1.00000
10 -11.7951 1.00000
11 -11.5685 1.00000
12 -11.4344 1.00000
13 -10.8593 1.00000
14 -10.7895 1.00000
15 -10.6690 1.00000
16 -10.4892 1.00000
17 -10.3827 1.00000
18 -10.2294 1.00000
19 -9.6655 1.00000
20 -8.3039 1.00000
21 -7.7279 1.00000
22 -7.4924 1.00000
23 -6.9295 1.00000
24 -6.8347 1.00000
25 -6.7544 1.00000
26 -6.6122 1.00014
27 -6.1946 0.99986
28 -1.6630 -0.00000
29 -0.5207 0.00000
30 -0.1959 0.00000
31 -0.1294 0.00000
32 0.0513 0.00000
33 0.0952 0.00000
34 0.1055 0.00000
35 0.2488 0.00000
36 0.2840 0.00000
37 0.2895 0.00000
38 0.3395 0.00000
39 0.4485 0.00000
40 0.4613 0.00000
41 0.4646 0.00000
42 0.4728 0.00000
43 0.4994 0.00000
44 0.5199 0.00000
45 0.5470 0.00000
46 0.5898 0.00000
47 0.6376 0.00000
48 0.6631 0.00000
49 0.6975 0.00000
50 0.7144 0.00000
51 0.7316 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 -25.4341 1.00000
2 -24.7903 1.00000
3 -24.7310 1.00000
4 -18.8111 1.00000
5 -17.0913 1.00000
6 -16.6830 1.00000
7 -16.4059 1.00000
8 -14.1626 1.00000
9 -12.9062 1.00000
10 -11.7951 1.00000
11 -11.5685 1.00000
12 -11.4344 1.00000
13 -10.8593 1.00000
14 -10.7895 1.00000
15 -10.6690 1.00000
16 -10.4892 1.00000
17 -10.3827 1.00000
18 -10.2294 1.00000
19 -9.6655 1.00000
20 -8.3039 1.00000
21 -7.7279 1.00000
22 -7.4924 1.00000
23 -6.9295 1.00000
24 -6.8347 1.00000
25 -6.7544 1.00000
26 -6.6122 1.00014
27 -6.1946 0.99986
28 -1.6630 -0.00000
29 -0.5207 0.00000
30 -0.1959 0.00000
31 -0.1293 0.00000
32 0.0513 0.00000
33 0.0952 0.00000
34 0.1055 0.00000
35 0.2488 0.00000
36 0.2840 0.00000
37 0.2895 0.00000
38 0.3395 0.00000
39 0.4485 0.00000
40 0.4613 0.00000
41 0.4646 0.00000
42 0.4728 0.00000
43 0.4994 0.00000
44 0.5199 0.00000
45 0.5471 0.00000
46 0.5898 0.00000
47 0.6376 0.00000
48 0.6631 0.00000
49 0.6976 0.00000
50 0.7144 0.00000
51 0.7316 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
19.639 27.407 -0.005 0.008 -0.000 -0.010 0.014 -0.000
27.407 38.254 -0.007 0.010 -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 0.010 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 8.122 0.004 -0.000 15.163 0.007 -0.001
0.014 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 -0.010 0.014 -0.000
27.407 38.254 -0.007 0.010 -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 0.010 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 8.122 0.004 -0.000 15.163 0.007 -0.001
0.014 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
11.516 -5.932 -0.632 1.203 -0.115 0.272 -0.509 0.052
-5.932 3.246 0.476 -0.883 0.082 -0.187 0.343 -0.035
-0.632 0.476 5.206 0.568 0.045 -1.629 -0.289 -0.014
1.203 -0.883 0.568 5.281 0.270 -0.288 -1.646 -0.132
-0.115 0.082 0.045 0.270 5.616 -0.014 -0.132 -1.812
0.272 -0.187 -1.629 -0.288 -0.014 0.533 0.126 0.004
-0.509 0.343 -0.289 -1.646 -0.132 0.126 0.535 0.056
0.052 -0.035 -0.014 -0.132 -1.812 0.004 0.056 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 1215.61376 2147.66356 1278.32754 38.52900 -228.59192 -234.58264
Hartree 1775.58224 2753.50851 2030.55226 9.72971 -197.38708 -197.69075
E(xc) -215.64499 -215.44906 -215.51460 0.26419 -0.04773 0.02230
Local -3548.64984 -5472.27877 -3881.08429 -46.54844 426.77272 430.84437
n-local -87.58022 -93.82740 -95.31397 -1.50601 -1.71417 -1.94132
augment 13.51031 15.47240 15.56930 0.33367 0.32727 0.44951
Kinetic 843.24619 860.41802 863.03467 -1.10768 0.54511 2.73414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9783995 -3.5485882 -3.4849497 -0.3055563 -0.0957942 -0.1643801
in kB -0.3976603 -0.4737890 -0.4652923 -0.0407963 -0.0127899 -0.0219472
external PRESSURE = -0.4455805 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.208E+02 0.509E+02 0.129E+02 0.223E+02 -.529E+02 0.485E-01 -.151E+01 0.196E+01 -.181E-02 -.740E-02 0.126E-02
0.152E+02 -.414E+01 0.152E+03 -.159E+02 0.157E+01 -.150E+03 0.757E+00 0.267E+01 -.187E+01 0.202E-03 -.230E-02 -.194E-02
-.672E+02 -.191E+03 0.789E+02 0.674E+02 0.191E+03 -.790E+02 -.133E+00 -.469E+00 0.155E+00 -.780E-03 -.263E-02 -.741E-02
0.912E+02 0.208E+03 -.773E+02 -.933E+02 -.213E+03 0.812E+02 0.210E+01 0.487E+01 -.398E+01 0.201E-02 -.647E-03 -.326E-02
-.236E+03 0.499E+02 0.300E+02 0.242E+03 -.512E+02 -.326E+02 -.607E+01 0.124E+01 0.264E+01 -.975E-03 -.442E-02 0.199E-02
0.222E+03 -.102E+03 -.250E+02 -.228E+03 0.105E+03 0.239E+02 0.606E+01 -.208E+01 0.113E+01 -.199E-02 -.221E-02 0.412E-02
0.170E+02 0.141E+02 0.829E+02 -.186E+02 -.161E+02 -.878E+02 0.155E+01 0.198E+01 0.499E+01 0.536E-04 -.483E-03 -.150E-03
-.141E+02 -.551E+02 0.584E+02 0.147E+02 0.584E+02 -.630E+02 -.635E+00 -.328E+01 0.457E+01 0.133E-04 -.240E-03 -.721E-03
-.299E+02 -.598E+02 -.355E+02 0.315E+02 0.620E+02 0.403E+02 -.164E+01 -.225E+01 -.492E+01 0.257E-03 0.139E-03 0.242E-03
-.325E+02 0.770E+02 -.157E+02 0.364E+02 -.809E+02 0.164E+02 -.395E+01 0.390E+01 -.635E+00 -.757E-03 0.707E-03 -.391E-03
0.327E+02 0.169E+02 -.721E+02 -.340E+02 -.149E+02 0.770E+02 0.132E+01 -.204E+01 -.502E+01 0.453E-03 -.601E-03 -.862E-03
0.658E+02 0.555E+02 0.188E+02 -.704E+02 -.579E+02 -.210E+02 0.458E+01 0.242E+01 0.223E+01 0.125E-02 0.311E-03 0.243E-03
-.509E+02 0.692E+02 -.838E+01 0.523E+02 -.746E+02 0.923E+01 -.145E+01 0.534E+01 -.858E+00 -.796E-04 -.139E-02 0.337E-03
-.437E+02 -.589E+00 0.675E+02 0.437E+02 0.159E+01 -.729E+02 -.132E-01 -.100E+01 0.548E+01 -.200E-03 -.728E-03 -.858E-03
-.775E+02 -.320E+02 -.271E+02 0.814E+02 0.353E+02 0.294E+02 -.390E+01 -.329E+01 -.238E+01 0.615E-03 -.222E-03 0.690E-03
0.781E+02 0.312E+02 -.142E+02 -.817E+02 -.354E+02 0.147E+02 0.361E+01 0.419E+01 -.533E+00 -.371E-03 -.911E-03 0.543E-03
0.441E+02 -.609E+02 -.475E+02 -.456E+02 0.651E+02 0.511E+02 0.142E+01 -.413E+01 -.360E+01 -.443E-03 -.315E-03 0.663E-03
0.446E+02 -.423E+02 0.543E+02 -.450E+02 0.443E+02 -.594E+02 0.410E+00 -.199E+01 0.516E+01 -.370E-03 -.347E-03 -.169E-03
0.723E+02 0.153E+03 0.210E+03 -.745E+02 -.153E+03 -.245E+03 0.227E+01 0.462E+00 0.343E+02 -.181E-02 -.772E-02 0.347E-02
-.139E+03 0.104E+02 -.212E+03 0.133E+03 -.654E+01 0.245E+03 0.551E+01 -.383E+01 -.339E+02 -.813E-02 0.101E-02 0.362E-02
0.266E+02 -.113E+03 -.243E+03 -.886E+01 0.117E+03 0.275E+03 -.177E+02 -.489E+01 -.316E+02 0.205E-02 -.316E-02 0.588E-03
-----------------------------------------------------------------------------------------------
0.585E+01 0.375E+01 0.267E+02 0.568E-13 -.426E-13 0.000E+00 -.585E+01 -.369E+01 -.267E+02 -.108E-01 -.336E-01 0.200E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24151 10.34859 10.27155 -0.008978 -0.022876 -0.001046
6.46130 11.37184 8.73163 0.019606 0.092706 -0.006534
6.97089 12.61384 8.80198 0.000110 -0.067361 0.029857
5.07618 7.92442 10.68021 0.045635 0.070590 -0.085750
8.91401 9.85765 10.46929 0.001755 -0.019693 0.011810
3.99099 11.53780 11.08208 -0.012142 0.006907 0.028202
6.15773 10.98619 7.75070 0.009420 -0.006281 0.040172
7.09507 13.25021 7.91985 0.002380 -0.010508 -0.001301
7.29140 13.05121 9.75718 -0.045249 -0.030482 -0.101067
5.85814 7.15671 10.80578 -0.031260 0.025318 0.023097
4.81754 8.33884 11.67132 0.019983 -0.034511 -0.060227
4.18203 7.45281 10.24490 0.020169 -0.004375 0.022231
9.19482 8.80533 10.63678 -0.011353 -0.009759 -0.008853
8.90247 10.05524 9.38277 0.015839 -0.003526 0.048065
9.67631 10.50223 10.93370 0.007584 -0.009042 -0.011526
3.27830 10.70228 11.18811 -0.016826 0.017927 0.022203
3.71318 12.33956 11.78122 -0.040220 -0.011776 -0.003359
3.91928 11.92775 10.05018 0.005123 0.013578 0.054784
5.52595 8.94194 9.77450 0.021464 0.022765 0.071989
7.65647 10.13160 11.08239 -0.007934 0.013458 -0.017269
5.31821 11.11929 11.40486 0.004896 -0.033058 -0.055478
-----------------------------------------------------------------------------------
total drift: -0.006950 0.019348 -0.007377
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5106338610 eV
energy without entropy= -116.5223565472 energy(sigma->0) = -116.51454142
d Force = 0.1557935E-02[ 0.103E-02, 0.208E-02] d Energy = 0.1568338E-02-0.104E-04
d Force = 0.3862742E-02[ 0.104E-01,-0.268E-02] d Ewald = 0.3861510E-02 0.123E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001568 1 .order -0.001558 -0.002083 -0.001033
(g-gl).g = 0.762E-02 g.g = 0.765E-02 gl.gl = 0.123E-01
g(Force) = 0.765E-02 g(Stress)= 0.000E+00 ortho = 0.182E-03
gamma = 0.61975
trial = 0.26844
opt step = 0.53239 (harmonic = 0.53239) maximal distance =0.00965425
next E = -116.511131 (d E = -0.00207)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2070416E-03 (-0.2648224E-01)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4777950 magnetization 0.0000000
free energy = -0.116510840432E+03 energy without entropy= -0.116522569131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3203912E-03 (-0.4668074E-03)
number of electron 54.0000018 magnetization -0.0000000
augmentation part 2.4783863 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
1.1018
free energy = -0.116511160823E+03 energy without entropy= -0.116522891835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2521206E-04 (-0.1416511E-04)
number of electron 54.0000018 magnetization -0.0000000
augmentation part 2.4781617 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6320
0.9531 2.3108
free energy = -0.116511135611E+03 energy without entropy= -0.116522865204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1753180E-04 (-0.1048168E-04)
number of electron 54.0000018 magnetization -0.0000000
augmentation part 2.4780372 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
2.3046 0.9616 0.9616
free energy = -0.116511153143E+03 energy without entropy= -0.116522881663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7384238E-06 (-0.1779329E-05)
number of electron 54.0000018 magnetization -0.0000000
augmentation part 2.4780372 magnetization -0.0000000
free energy = -0.116511153881E+03 energy without entropy= -0.116522883325E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4603 3 -58.8769 4 -59.5693 5 -59.5344
6 -59.5085 7 -41.9188 8 -42.0926 9 -41.9827 10 -41.8259
11 -41.8694 12 -41.8578 13 -41.7677 14 -41.8383 15 -41.7576
16 -41.7711 17 -41.7884 18 -41.7993 19 -80.3137 20 -80.2603
21 -80.2159
E-fermi : -6.0286 XC(G=0): -0.2613 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4396 1.00000
2 -24.7940 1.00000
3 -24.7382 1.00000
4 -18.8097 1.00000
5 -17.0943 1.00000
6 -16.6909 1.00000
7 -16.4038 1.00000
8 -14.1519 1.00000
9 -12.9045 1.00000
10 -11.8044 1.00000
11 -11.5689 1.00000
12 -11.4302 1.00000
13 -10.8651 1.00000
14 -10.7964 1.00000
15 -10.6659 1.00000
16 -10.4932 1.00000
17 -10.3877 1.00000
18 -10.2277 1.00000
19 -9.6539 1.00000
20 -8.2999 1.00000
21 -7.7299 1.00000
22 -7.4944 1.00000
23 -6.9300 1.00000
24 -6.8329 1.00000
25 -6.7557 1.00000
26 -6.6124 1.00015
27 -6.1969 0.99985
28 -1.6540 -0.00000
29 -0.5219 0.00000
30 -0.1966 0.00000
31 -0.1306 0.00000
32 0.0504 0.00000
33 0.0946 0.00000
34 0.1047 0.00000
35 0.2474 0.00000
36 0.2838 0.00000
37 0.2889 0.00000
38 0.3384 0.00000
39 0.4481 0.00000
40 0.4605 0.00000
41 0.4640 0.00000
42 0.4720 0.00000
43 0.4978 0.00000
44 0.5178 0.00000
45 0.5460 0.00000
46 0.5894 0.00000
47 0.6364 0.00000
48 0.6611 0.00000
49 0.6976 0.00000
50 0.7146 0.00000
51 0.7295 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 -25.4396 1.00000
2 -24.7940 1.00000
3 -24.7382 1.00000
4 -18.8097 1.00000
5 -17.0943 1.00000
6 -16.6909 1.00000
7 -16.4038 1.00000
8 -14.1519 1.00000
9 -12.9045 1.00000
10 -11.8044 1.00000
11 -11.5689 1.00000
12 -11.4302 1.00000
13 -10.8651 1.00000
14 -10.7964 1.00000
15 -10.6659 1.00000
16 -10.4932 1.00000
17 -10.3877 1.00000
18 -10.2277 1.00000
19 -9.6539 1.00000
20 -8.2999 1.00000
21 -7.7299 1.00000
22 -7.4944 1.00000
23 -6.9300 1.00000
24 -6.8329 1.00000
25 -6.7557 1.00000
26 -6.6124 1.00015
27 -6.1969 0.99985
28 -1.6540 -0.00000
29 -0.5219 0.00000
30 -0.1966 0.00000
31 -0.1307 0.00000
32 0.0504 0.00000
33 0.0946 0.00000
34 0.1048 0.00000
35 0.2474 0.00000
36 0.2839 0.00000
37 0.2889 0.00000
38 0.3385 0.00000
39 0.4481 0.00000
40 0.4605 0.00000
41 0.4640 0.00000
42 0.4720 0.00000
43 0.4979 0.00000
44 0.5178 0.00000
45 0.5460 0.00000
46 0.5895 0.00000
47 0.6364 0.00000
48 0.6611 0.00000
49 0.6976 0.00000
50 0.7146 0.00000
51 0.7295 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
19.639 27.407 -0.005 0.007 -0.000 -0.010 0.014 -0.000
27.407 38.254 -0.008 0.010 -0.000 -0.014 0.020 -0.001
-0.005 -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 8.123 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 0.007 -0.001
0.014 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.000 -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 0.007 -0.000 -0.010 0.014 -0.000
27.407 38.254 -0.008 0.010 -0.000 -0.014 0.020 -0.001
-0.005 -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 8.123 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 0.007 -0.001
0.014 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.000 -0.001 -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 -0.634 1.204 -0.118 0.272 -0.509 0.053
-5.943 3.252 0.476 -0.884 0.084 -0.188 0.343 -0.036
-0.634 0.476 5.219 0.576 0.052 -1.634 -0.292 -0.017
1.204 -0.884 0.576 5.285 0.272 -0.292 -1.647 -0.133
-0.118 0.084 0.052 0.272 5.619 -0.017 -0.133 -1.813
0.272 -0.188 -1.634 -0.292 -0.017 0.535 0.127 0.005
-0.509 0.343 -0.292 -1.647 -0.133 0.127 0.535 0.056
0.053 -0.036 -0.017 -0.133 -1.813 0.005 0.056 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 1215.06816 2147.99243 1278.52769 38.39177 -227.93078 -235.10263
Hartree 1775.08029 2753.30531 2031.19393 9.54734 -196.76440 -197.83478
E(xc) -215.64906 -215.45250 -215.51948 0.26388 -0.04764 0.02029
Local -3547.57930 -5472.27745 -3882.07482 -46.23654 425.44037 431.41563
n-local -87.58879 -93.79771 -95.33074 -1.49464 -1.69454 -1.93760
augment 13.51131 15.46979 15.57910 0.33402 0.32158 0.45051
Kinetic 843.25559 860.35406 863.14686 -1.10884 0.51216 2.79908
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9576556 -3.4619229 -3.5333243 -0.3030003 -0.1632573 -0.1895025
in kB -0.3948907 -0.4622179 -0.4717510 -0.0404550 -0.0217973 -0.0253014
external PRESSURE = -0.4429532 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.128E+02 -.207E+02 0.511E+02 0.127E+02 0.222E+02 -.530E+02 0.547E-01 -.149E+01 0.195E+01 -.200E-02 -.764E-02 0.121E-02
0.154E+02 -.399E+01 0.152E+03 -.162E+02 0.137E+01 -.150E+03 0.753E+00 0.264E+01 -.194E+01 0.205E-04 -.268E-02 -.187E-02
-.674E+02 -.191E+03 0.792E+02 0.675E+02 0.191E+03 -.793E+02 -.123E+00 -.439E+00 0.246E+00 -.881E-03 -.279E-02 -.725E-02
0.912E+02 0.209E+03 -.773E+02 -.933E+02 -.213E+03 0.812E+02 0.210E+01 0.489E+01 -.397E+01 0.188E-02 -.882E-03 -.323E-02
-.236E+03 0.503E+02 0.297E+02 0.242E+03 -.515E+02 -.323E+02 -.605E+01 0.127E+01 0.265E+01 -.965E-03 -.470E-02 0.180E-02
0.222E+03 -.102E+03 -.255E+02 -.228E+03 0.104E+03 0.244E+02 0.606E+01 -.208E+01 0.112E+01 -.212E-02 -.241E-02 0.399E-02
0.169E+02 0.142E+02 0.828E+02 -.185E+02 -.162E+02 -.876E+02 0.154E+01 0.198E+01 0.496E+01 0.153E-04 -.576E-03 -.131E-03
-.141E+02 -.552E+02 0.584E+02 0.147E+02 0.585E+02 -.630E+02 -.642E+00 -.330E+01 0.458E+01 -.476E-05 -.257E-03 -.728E-03
-.298E+02 -.597E+02 -.354E+02 0.313E+02 0.619E+02 0.400E+02 -.162E+01 -.222E+01 -.487E+01 0.208E-03 0.783E-04 0.203E-03
-.326E+02 0.771E+02 -.157E+02 0.366E+02 -.810E+02 0.164E+02 -.397E+01 0.390E+01 -.636E+00 -.780E-03 0.676E-03 -.411E-03
0.328E+02 0.169E+02 -.721E+02 -.341E+02 -.149E+02 0.770E+02 0.132E+01 -.204E+01 -.502E+01 0.435E-03 -.647E-03 -.895E-03
0.658E+02 0.556E+02 0.189E+02 -.704E+02 -.580E+02 -.212E+02 0.458E+01 0.243E+01 0.224E+01 0.125E-02 0.289E-03 0.233E-03
-.507E+02 0.692E+02 -.851E+01 0.521E+02 -.746E+02 0.936E+01 -.143E+01 0.533E+01 -.866E+00 -.990E-04 -.145E-02 0.296E-03
-.438E+02 -.573E+00 0.675E+02 0.438E+02 0.158E+01 -.729E+02 -.284E-01 -.101E+01 0.548E+01 -.199E-03 -.804E-03 -.899E-03
-.775E+02 -.318E+02 -.271E+02 0.813E+02 0.351E+02 0.295E+02 -.389E+01 -.327E+01 -.237E+01 0.624E-03 -.290E-03 0.653E-03
0.780E+02 0.313E+02 -.143E+02 -.816E+02 -.354E+02 0.148E+02 0.360E+01 0.419E+01 -.534E+00 -.388E-03 -.956E-03 0.507E-03
0.441E+02 -.608E+02 -.476E+02 -.456E+02 0.649E+02 0.512E+02 0.142E+01 -.412E+01 -.360E+01 -.487E-03 -.338E-03 0.650E-03
0.447E+02 -.424E+02 0.543E+02 -.451E+02 0.444E+02 -.594E+02 0.420E+00 -.200E+01 0.516E+01 -.422E-03 -.396E-03 -.175E-03
0.723E+02 0.152E+03 0.210E+03 -.746E+02 -.153E+03 -.245E+03 0.228E+01 0.439E+00 0.343E+02 -.189E-02 -.812E-02 0.336E-02
-.139E+03 0.965E+01 -.211E+03 0.134E+03 -.561E+01 0.245E+03 0.552E+01 -.403E+01 -.339E+02 -.833E-02 0.256E-03 0.346E-02
0.264E+02 -.113E+03 -.243E+03 -.860E+01 0.118E+03 0.274E+03 -.178E+02 -.498E+01 -.315E+02 0.166E-02 -.363E-02 0.639E-03
-----------------------------------------------------------------------------------------------
0.592E+01 0.398E+01 0.265E+02 0.284E-13 0.426E-13 0.171E-12 -.592E+01 -.392E+01 -.265E+02 -.125E-01 -.373E-01 0.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24072 10.34878 10.27076 0.008635 0.014040 0.000243
6.46110 11.37215 8.73101 -0.017269 0.010571 -0.096829
6.97062 12.61309 8.79703 0.045577 0.010303 0.192862
5.07700 7.92447 10.67818 0.033130 0.084756 -0.076633
8.91332 9.85703 10.47077 0.030605 -0.012949 0.047049
3.99069 11.53824 11.08511 -0.025097 0.002972 0.030225
6.15869 10.98343 7.74874 0.020104 0.012009 0.092508
7.09544 13.24975 7.91655 0.004920 -0.001085 -0.034140
7.29060 13.05190 9.75569 -0.071024 -0.062596 -0.195271
5.85890 7.15833 10.80350 -0.006803 -0.001309 0.027952
4.81732 8.33781 11.66904 0.016662 -0.031509 -0.047921
4.18412 7.45297 10.24209 0.000432 -0.016974 0.014247
9.19221 8.80393 10.63999 -0.019391 0.003923 -0.014345
8.90460 10.05448 9.38471 0.010745 -0.004042 0.032816
9.67779 10.50027 10.93613 -0.019200 -0.026113 -0.022903
3.27879 10.70152 11.19157 -0.007920 0.026271 0.019717
3.71246 12.33877 11.78601 -0.032750 -0.018520 -0.007931
3.91666 11.92949 10.05411 0.000244 0.016277 0.048301
5.52606 8.94269 9.77421 0.023139 0.025565 0.050249
7.65568 10.13495 11.08215 0.008092 0.002797 -0.019200
5.31902 11.12127 11.40363 -0.002829 -0.034388 -0.040994
-----------------------------------------------------------------------------------
total drift: -0.006589 0.018945 -0.004443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5111538810 eV
energy without entropy= -116.5228833254 energy(sigma->0) = -116.51506370
d Force = 0.5046208E-03[-0.630E-05, 0.102E-02] d Energy = 0.5200200E-03-0.154E-04
d Force = 0.1656591E-01[ 0.229E-01, 0.102E-01] d Ewald = 0.1656499E-01 0.920E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1412400E-02 (-0.3541608E-01)
number of electron 54.0000011 magnetization -0.0000000
augmentation part 2.4793135 magnetization -0.0000000
free energy = -0.116512565543E+03 energy without entropy= -0.116524300541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4256306E-03 (-0.6532480E-03)
number of electron 54.0000011 magnetization -0.0000000
augmentation part 2.4802231 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
1.0983
free energy = -0.116512991173E+03 energy without entropy= -0.116524728507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3358722E-04 (-0.2228517E-04)
number of electron 54.0000011 magnetization -0.0000000
augmentation part 2.4798404 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6052
0.9456 2.2648
free energy = -0.116512957586E+03 energy without entropy= -0.116524692734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3014046E-04 (-0.1565602E-04)
number of electron 54.0000011 magnetization -0.0000000
augmentation part 2.4797355 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
2.2834 0.9775 0.9775
free energy = -0.116512987727E+03 energy without entropy= -0.116524721567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.9452101E-06 (-0.2889989E-05)
number of electron 54.0000011 magnetization -0.0000000
augmentation part 2.4797355 magnetization 0.0000000
free energy = -0.116512986781E+03 energy without entropy= -0.116524721859E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4534 3 -58.8687 4 -59.5684 5 -59.5337
6 -59.5092 7 -41.9178 8 -42.0751 9 -41.9956 10 -41.8297
11 -41.8721 12 -41.8591 13 -41.7683 14 -41.8392 15 -41.7554
16 -41.7723 17 -41.7918 18 -41.8015 19 -80.3281 20 -80.2588
21 -80.2165
E-fermi : -6.0313 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 -25.4515 1.00000
2 -24.8062 1.00000
3 -24.7477 1.00000
4 -18.8083 1.00000
5 -17.1008 1.00000
6 -16.6979 1.00000
7 -16.4062 1.00000
8 -14.1488 1.00000
9 -12.9106 1.00000
10 -11.8211 1.00000
11 -11.5696 1.00000
12 -11.4290 1.00000
13 -10.8701 1.00000
14 -10.8016 1.00000
15 -10.6669 1.00000
16 -10.4983 1.00000
17 -10.3944 1.00000
18 -10.2296 1.00000
19 -9.6612 1.00000
20 -8.2936 1.00000
21 -7.7303 1.00000
22 -7.4951 1.00000
23 -6.9291 1.00000
24 -6.8273 1.00000
25 -6.7555 1.00000
26 -6.6135 1.00015
27 -6.1996 0.99985
28 -1.6450 -0.00000
29 -0.5229 0.00000
30 -0.1966 0.00000
31 -0.1305 0.00000
32 0.0495 0.00000
33 0.0922 0.00000
34 0.1044 0.00000
35 0.2473 0.00000
36 0.2855 0.00000
37 0.2890 0.00000
38 0.3396 0.00000
39 0.4480 0.00000
40 0.4606 0.00000
41 0.4648 0.00000
42 0.4729 0.00000
43 0.4968 0.00000
44 0.5152 0.00000
45 0.5474 0.00000
46 0.5898 0.00000
47 0.6364 0.00000
48 0.6611 0.00000
49 0.6984 0.00000
50 0.7167 0.00000
51 0.7279 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 -25.4515 1.00000
2 -24.8062 1.00000
3 -24.7477 1.00000
4 -18.8083 1.00000
5 -17.1008 1.00000
6 -16.6979 1.00000
7 -16.4062 1.00000
8 -14.1488 1.00000
9 -12.9106 1.00000
10 -11.8211 1.00000
11 -11.5696 1.00000
12 -11.4290 1.00000
13 -10.8701 1.00000
14 -10.8016 1.00000
15 -10.6669 1.00000
16 -10.4983 1.00000
17 -10.3944 1.00000
18 -10.2296 1.00000
19 -9.6612 1.00000
20 -8.2936 1.00000
21 -7.7303 1.00000
22 -7.4951 1.00000
23 -6.9291 1.00000
24 -6.8273 1.00000
25 -6.7555 1.00000
26 -6.6135 1.00015
27 -6.1996 0.99985
28 -1.6450 -0.00000
29 -0.5229 0.00000
30 -0.1966 0.00000
31 -0.1305 0.00000
32 0.0495 0.00000
33 0.0923 0.00000
34 0.1044 0.00000
35 0.2473 0.00000
36 0.2855 0.00000
37 0.2890 0.00000
38 0.3396 0.00000
39 0.4480 0.00000
40 0.4606 0.00000
41 0.4648 0.00000
42 0.4729 0.00000
43 0.4968 0.00000
44 0.5152 0.00000
45 0.5474 0.00000
46 0.5898 0.00000
47 0.6364 0.00000
48 0.6611 0.00000
49 0.6984 0.00000
50 0.7167 0.00000
51 0.7279 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
19.639 27.407 -0.006 0.008 -0.000 -0.011 0.014 -0.001
27.407 38.253 -0.008 0.010 -0.000 -0.015 0.020 -0.001
-0.006 -0.008 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 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 8.123 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
-0.001 -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 -0.006 0.008 -0.000 -0.011 0.014 -0.001
27.407 38.253 -0.008 0.010 -0.000 -0.015 0.020 -0.001
-0.006 -0.008 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 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 8.123 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
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.564 -5.962 -0.642 1.215 -0.128 0.275 -0.513 0.057
-5.962 3.263 0.481 -0.890 0.090 -0.189 0.345 -0.038
-0.642 0.481 5.239 0.590 0.058 -1.641 -0.298 -0.019
1.215 -0.890 0.590 5.290 0.273 -0.297 -1.649 -0.133
-0.128 0.090 0.058 0.273 5.629 -0.019 -0.133 -1.817
0.275 -0.189 -1.641 -0.297 -0.019 0.538 0.130 0.006
-0.513 0.345 -0.298 -1.649 -0.133 0.130 0.536 0.056
0.057 -0.038 -0.019 -0.133 -1.817 0.006 0.056 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 1215.15372 2149.06814 1278.53915 38.49047 -226.57925 -235.68349
Hartree 1775.19402 2753.63537 2031.76500 9.35986 -196.00232 -198.05605
E(xc) -215.68237 -215.48362 -215.55513 0.26450 -0.04814 0.01737
Local -3547.75261 -5473.50426 -3882.76263 -46.09370 423.44006 432.16456
n-local -87.63784 -93.83542 -95.43252 -1.49164 -1.66198 -1.93257
augment 13.51430 15.46967 15.59721 0.33455 0.31387 0.45197
Kinetic 843.35498 860.41143 863.54590 -1.11171 0.42730 2.88019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9116545 -3.2945420 -3.3588670 -0.2476575 -0.1104716 -0.1580229
in kB -0.3887489 -0.4398700 -0.4484584 -0.0330659 -0.0147496 -0.0210984
external PRESSURE = -0.4256924 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.128E+02 -.207E+02 0.514E+02 0.127E+02 0.222E+02 -.533E+02 0.906E-01 -.146E+01 0.191E+01 -.206E-02 -.693E-02 0.741E-03
0.157E+02 -.393E+01 0.152E+03 -.165E+02 0.129E+01 -.150E+03 0.768E+00 0.259E+01 -.193E+01 -.343E-03 -.292E-02 -.142E-02
-.675E+02 -.191E+03 0.796E+02 0.677E+02 0.191E+03 -.797E+02 -.145E+00 -.423E+00 0.197E+00 -.458E-03 -.359E-02 -.167E-02
0.914E+02 0.209E+03 -.771E+02 -.934E+02 -.214E+03 0.811E+02 0.210E+01 0.490E+01 -.396E+01 0.195E-02 0.353E-03 -.293E-02
-.236E+03 0.507E+02 0.293E+02 0.242E+03 -.520E+02 -.318E+02 -.605E+01 0.130E+01 0.264E+01 0.774E-04 -.446E-02 0.234E-02
0.222E+03 -.102E+03 -.262E+02 -.228E+03 0.104E+03 0.251E+02 0.607E+01 -.208E+01 0.109E+01 -.332E-02 -.154E-02 0.414E-02
0.168E+02 0.144E+02 0.828E+02 -.184E+02 -.164E+02 -.877E+02 0.153E+01 0.200E+01 0.496E+01 0.787E-05 -.633E-03 0.500E-03
-.141E+02 -.551E+02 0.584E+02 0.147E+02 0.583E+02 -.630E+02 -.638E+00 -.329E+01 0.457E+01 0.593E-04 -.326E-03 -.517E-05
-.297E+02 -.599E+02 -.354E+02 0.313E+02 0.621E+02 0.402E+02 -.162E+01 -.225E+01 -.490E+01 -.118E-04 -.288E-03 -.149E-04
-.326E+02 0.771E+02 -.158E+02 0.366E+02 -.811E+02 0.164E+02 -.397E+01 0.391E+01 -.647E+00 -.637E-03 0.739E-03 -.381E-03
0.329E+02 0.171E+02 -.721E+02 -.342E+02 -.151E+02 0.771E+02 0.133E+01 -.202E+01 -.503E+01 0.450E-03 -.370E-03 -.852E-03
0.658E+02 0.557E+02 0.190E+02 -.704E+02 -.581E+02 -.212E+02 0.458E+01 0.244E+01 0.224E+01 0.104E-02 0.395E-03 0.176E-03
-.506E+02 0.693E+02 -.863E+01 0.520E+02 -.746E+02 0.948E+01 -.142E+01 0.533E+01 -.871E+00 -.262E-04 -.102E-02 0.263E-03
-.439E+02 -.556E+00 0.674E+02 0.440E+02 0.156E+01 -.729E+02 -.434E-01 -.101E+01 0.549E+01 -.145E-03 -.817E-03 -.543E-03
-.775E+02 -.317E+02 -.271E+02 0.814E+02 0.349E+02 0.295E+02 -.390E+01 -.326E+01 -.237E+01 0.412E-03 -.425E-03 0.553E-03
0.780E+02 0.314E+02 -.144E+02 -.816E+02 -.355E+02 0.149E+02 0.360E+01 0.419E+01 -.536E+00 -.384E-03 -.599E-03 0.460E-03
0.441E+02 -.607E+02 -.477E+02 -.456E+02 0.648E+02 0.513E+02 0.143E+01 -.411E+01 -.361E+01 -.541E-03 -.346E-03 0.493E-03
0.448E+02 -.425E+02 0.542E+02 -.453E+02 0.445E+02 -.593E+02 0.430E+00 -.201E+01 0.516E+01 -.471E-03 -.391E-03 0.139E-04
0.722E+02 0.152E+03 0.210E+03 -.744E+02 -.152E+03 -.245E+03 0.225E+01 0.326E+00 0.344E+02 -.678E-03 -.524E-02 0.627E-02
-.139E+03 0.875E+01 -.211E+03 0.134E+03 -.449E+01 0.245E+03 0.554E+01 -.426E+01 -.339E+02 -.695E-02 0.129E-02 0.230E-02
0.264E+02 -.113E+03 -.242E+03 -.850E+01 0.118E+03 0.274E+03 -.179E+02 -.505E+01 -.314E+02 0.179E-02 -.374E-02 -.182E-02
-----------------------------------------------------------------------------------------------
0.599E+01 0.429E+01 0.264E+02 0.142E-13 0.568E-13 0.000E+00 -.599E+01 -.424E+01 -.265E+02 -.102E-01 -.309E-01 0.860E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23996 10.34920 10.26986 0.038126 0.069633 -0.021735
6.46060 11.37267 8.72881 -0.023134 -0.050352 -0.064230
6.97102 12.61239 8.79433 0.032696 0.048907 0.090800
5.07847 7.92584 10.67466 0.006783 0.039484 -0.034495
8.91300 9.85612 10.47319 0.030524 -0.004606 0.051916
3.98996 11.53879 11.08907 -0.020108 -0.010117 0.017251
6.16010 10.98046 7.74792 0.014121 0.017063 0.073266
7.09593 13.24921 7.91223 0.004422 -0.027456 0.000986
7.28857 13.05173 9.75095 -0.047980 -0.035470 -0.133892
5.85967 7.16018 10.80132 0.014119 -0.018164 0.025191
4.81734 8.33613 11.66567 0.010230 -0.018623 -0.026079
4.18653 7.45290 10.23907 -0.010395 -0.020344 0.002043
9.18892 8.80239 10.64345 -0.022432 0.003773 -0.013247
8.90721 10.05355 9.38745 0.007839 -0.006749 0.020266
9.67918 10.49762 10.93857 -0.026983 -0.029136 -0.016834
3.27924 10.70105 11.19584 -0.005451 0.024837 0.018125
3.71112 12.33758 11.79138 -0.022656 -0.014471 0.002618
3.91365 11.93175 10.05938 -0.008845 0.020476 0.034939
5.52654 8.94395 9.77466 0.029464 0.038887 -0.006596
7.65490 10.13883 11.08158 0.026244 -0.007235 -0.012831
5.31991 11.12301 11.40159 -0.026585 -0.020338 -0.007463
-----------------------------------------------------------------------------------
total drift: -0.007728 0.022883 -0.009636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5129867814 eV
energy without entropy= -116.5247218586 energy(sigma->0) = -116.51689847
d Force = 0.1828282E-02[ 0.140E-02, 0.226E-02] d Energy = 0.1832900E-02-0.462E-05
d Force =-0.1172793E+01[-0.116E+01,-0.118E+01] d Ewald =-0.1172794E+01 0.164E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001833 1 .order -0.001828 -0.002261 -0.001396
(g-gl).g = 0.722E-02 g.g = 0.706E-02 gl.gl = 0.765E-02
g(Force) = 0.706E-02 g(Stress)= 0.000E+00 ortho =-0.239E-04
gamma = 0.94384
trial = 0.32123
opt step = 0.83930 (harmonic = 0.83930) maximal distance =0.01404374
next E = -116.514108 (d E = -0.00295)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1328991E-04 (-0.9203820E-01)
number of electron 54.0000003 magnetization -0.0000000
augmentation part 2.4816425 magnetization -0.0000000
free energy = -0.116512974437E+03 energy without entropy= -0.116524720146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1115751E-02 (-0.1690655E-02)
number of electron 54.0000003 magnetization -0.0000000
augmentation part 2.4831802 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
1.1028
free energy = -0.116514090187E+03 energy without entropy= -0.116525839862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9864680E-04 (-0.5808852E-04)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4825493 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6068
0.9440 2.2696
free energy = -0.116513991541E+03 energy without entropy= -0.116525737513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6441015E-04 (-0.3931838E-04)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4823680 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
2.2882 0.9863 0.9863
free energy = -0.116514055951E+03 energy without entropy= -0.116525799746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4981737E-05 (-0.7399736E-05)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4823680 magnetization -0.0000000
free energy = -0.116514050969E+03 energy without entropy= -0.116525796777E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4430 3 -58.8565 4 -59.5659 5 -59.5336
6 -59.5108 7 -41.9168 8 -42.0466 9 -42.0188 10 -41.8344
11 -41.8754 12 -41.8599 13 -41.7693 14 -41.8408 15 -41.7522
16 -41.7745 17 -41.7975 18 -41.8058 19 -80.3509 20 -80.2563
21 -80.2176
E-fermi : -6.0355 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 -25.4719 1.00000
2 -24.8319 1.00000
3 -24.7547 1.00000
4 -18.8069 1.00000
5 -17.1113 1.00000
6 -16.7085 1.00000
7 -16.4102 1.00000
8 -14.1447 1.00000
9 -12.9208 1.00000
10 -11.8477 1.00000
11 -11.5706 1.00000
12 -11.4271 1.00000
13 -10.8780 1.00000
14 -10.8100 1.00000
15 -10.6688 1.00000
16 -10.5058 1.00000
17 -10.4046 1.00000
18 -10.2326 1.00000
19 -9.6736 1.00000
20 -8.2838 1.00000
21 -7.7305 1.00000
22 -7.4962 1.00000
23 -6.9284 1.00000
24 -6.8190 1.00000
25 -6.7545 1.00000
26 -6.6148 1.00016
27 -6.2038 0.99983
28 -1.6310 -0.00000
29 -0.5235 0.00000
30 -0.1960 0.00000
31 -0.1285 0.00000
32 0.0479 0.00000
33 0.0907 0.00000
34 0.1043 0.00000
35 0.2479 0.00000
36 0.2851 0.00000
37 0.2877 0.00000
38 0.3421 0.00000
39 0.4474 0.00000
40 0.4594 0.00000
41 0.4655 0.00000
42 0.4732 0.00000
43 0.4952 0.00000
44 0.5119 0.00000
45 0.5465 0.00000
46 0.5885 0.00000
47 0.6346 0.00000
48 0.6579 0.00000
49 0.6975 0.00000
50 0.7173 0.00000
51 0.7254 0.00000
52 0.7879 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4719 1.00000
2 -24.8319 1.00000
3 -24.7547 1.00000
4 -18.8069 1.00000
5 -17.1113 1.00000
6 -16.7085 1.00000
7 -16.4102 1.00000
8 -14.1447 1.00000
9 -12.9208 1.00000
10 -11.8477 1.00000
11 -11.5706 1.00000
12 -11.4271 1.00000
13 -10.8780 1.00000
14 -10.8100 1.00000
15 -10.6688 1.00000
16 -10.5058 1.00000
17 -10.4046 1.00000
18 -10.2326 1.00000
19 -9.6736 1.00000
20 -8.2838 1.00000
21 -7.7305 1.00000
22 -7.4962 1.00000
23 -6.9284 1.00000
24 -6.8190 1.00000
25 -6.7545 1.00000
26 -6.6148 1.00016
27 -6.2038 0.99983
28 -1.6310 -0.00000
29 -0.5235 0.00000
30 -0.1960 0.00000
31 -0.1285 0.00000
32 0.0479 0.00000
33 0.0907 0.00000
34 0.1043 0.00000
35 0.2479 0.00000
36 0.2852 0.00000
37 0.2877 0.00000
38 0.3421 0.00000
39 0.4474 0.00000
40 0.4594 0.00000
41 0.4655 0.00000
42 0.4732 0.00000
43 0.4952 0.00000
44 0.5119 0.00000
45 0.5465 0.00000
46 0.5885 0.00000
47 0.6346 0.00000
48 0.6579 0.00000
49 0.6975 0.00000
50 0.7173 0.00000
51 0.7255 0.00000
52 0.7879 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.639 27.407 -0.006 0.008 -0.000 -0.011 0.014 -0.001
27.407 38.253 -0.008 0.011 -0.001 -0.015 0.020 -0.001
-0.006 -0.008 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
-0.011 -0.015 8.123 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
-0.001 -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 -0.006 0.008 -0.000 -0.011 0.014 -0.001
27.407 38.253 -0.008 0.011 -0.001 -0.015 0.020 -0.001
-0.006 -0.008 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
-0.011 -0.015 8.123 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
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.611 -5.991 -0.655 1.232 -0.145 0.279 -0.519 0.064
-5.991 3.281 0.488 -0.900 0.101 -0.192 0.349 -0.042
-0.655 0.488 5.270 0.612 0.068 -1.654 -0.307 -0.023
1.232 -0.900 0.612 5.297 0.273 -0.306 -1.652 -0.134
-0.145 0.101 0.068 0.273 5.645 -0.024 -0.134 -1.823
0.279 -0.192 -1.654 -0.306 -0.024 0.543 0.133 0.007
-0.519 0.349 -0.307 -1.652 -0.134 0.133 0.537 0.056
0.064 -0.042 -0.023 -0.134 -1.823 0.007 0.056 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 1215.23146 2150.82370 1278.56041 38.66708 -224.41099 -236.62379
Hartree 1775.34516 2754.15906 2032.68474 9.06343 -194.77877 -198.41240
E(xc) -215.73533 -215.53291 -215.61188 0.26548 -0.04899 0.01262
Local -3547.94800 -5475.49382 -3883.87752 -45.88440 420.22796 433.37355
n-local -87.71008 -93.89580 -95.59199 -1.49113 -1.60427 -1.92990
augment 13.51848 15.46834 15.62487 0.33530 0.30135 0.45433
Kinetic 843.51343 860.49862 864.18144 -1.11784 0.28896 3.00965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8407238 -3.0286608 -3.0857777 -0.1620696 -0.0247295 -0.1159253
in kB -0.3792786 -0.4043710 -0.4119969 -0.0216387 -0.0033018 -0.0154777
external PRESSURE = -0.3985488 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.128E+02 -.207E+02 0.518E+02 0.127E+02 0.222E+02 -.537E+02 0.150E+00 -.140E+01 0.185E+01 -.305E-02 -.984E-02 0.138E-02
0.162E+02 -.382E+01 0.152E+03 -.170E+02 0.116E+01 -.150E+03 0.790E+00 0.252E+01 -.192E+01 -.489E-03 -.406E-02 -.220E-02
-.678E+02 -.191E+03 0.802E+02 0.680E+02 0.191E+03 -.804E+02 -.179E+00 -.395E+00 0.120E+00 -.739E-03 -.542E-02 -.231E-02
0.916E+02 0.210E+03 -.769E+02 -.937E+02 -.215E+03 0.809E+02 0.209E+01 0.491E+01 -.393E+01 0.301E-02 0.949E-03 -.458E-02
-.236E+03 0.513E+02 0.285E+02 0.242E+03 -.527E+02 -.311E+02 -.604E+01 0.134E+01 0.261E+01 0.216E-03 -.644E-02 0.379E-02
0.222E+03 -.102E+03 -.273E+02 -.228E+03 0.104E+03 0.263E+02 0.609E+01 -.208E+01 0.105E+01 -.495E-02 -.184E-02 0.667E-02
0.167E+02 0.147E+02 0.828E+02 -.182E+02 -.167E+02 -.877E+02 0.152E+01 0.204E+01 0.496E+01 -.337E-05 -.917E-03 0.784E-03
-.141E+02 -.549E+02 0.584E+02 0.147E+02 0.581E+02 -.629E+02 -.631E+00 -.326E+01 0.454E+01 0.711E-04 -.527E-03 0.131E-03
-.296E+02 -.600E+02 -.354E+02 0.312E+02 0.623E+02 0.403E+02 -.162E+01 -.228E+01 -.495E+01 -.116E-04 -.379E-03 0.714E-04
-.327E+02 0.773E+02 -.158E+02 0.367E+02 -.812E+02 0.165E+02 -.397E+01 0.392E+01 -.663E+00 -.947E-03 0.125E-02 -.638E-03
0.330E+02 0.173E+02 -.722E+02 -.344E+02 -.153E+02 0.772E+02 0.135E+01 -.200E+01 -.505E+01 0.705E-03 -.387E-03 -.133E-02
0.658E+02 0.559E+02 0.190E+02 -.704E+02 -.583E+02 -.213E+02 0.458E+01 0.246E+01 0.223E+01 0.159E-02 0.725E-03 0.211E-03
-.503E+02 0.694E+02 -.882E+01 0.517E+02 -.747E+02 0.968E+01 -.140E+01 0.534E+01 -.879E+00 0.136E-04 -.142E-02 0.399E-03
-.442E+02 -.529E+00 0.674E+02 0.442E+02 0.153E+01 -.729E+02 -.677E-01 -.101E+01 0.549E+01 -.192E-03 -.117E-02 -.821E-03
-.776E+02 -.314E+02 -.272E+02 0.814E+02 0.346E+02 0.295E+02 -.391E+01 -.324E+01 -.236E+01 0.649E-03 -.545E-03 0.882E-03
0.778E+02 0.315E+02 -.145E+02 -.814E+02 -.357E+02 0.151E+02 0.359E+01 0.420E+01 -.540E+00 -.584E-03 -.722E-03 0.709E-03
0.441E+02 -.605E+02 -.480E+02 -.456E+02 0.646E+02 0.516E+02 0.144E+01 -.410E+01 -.363E+01 -.801E-03 -.454E-03 0.738E-03
0.450E+02 -.426E+02 0.540E+02 -.455E+02 0.447E+02 -.592E+02 0.446E+00 -.203E+01 0.516E+01 -.732E-03 -.482E-03 0.431E-04
0.721E+02 0.151E+03 0.210E+03 -.742E+02 -.152E+03 -.245E+03 0.220E+01 0.145E+00 0.344E+02 -.853E-03 -.701E-02 0.942E-02
-.140E+03 0.730E+01 -.211E+03 0.134E+03 -.270E+01 0.245E+03 0.557E+01 -.464E+01 -.337E+02 -.103E-01 0.340E-02 0.350E-02
0.264E+02 -.114E+03 -.241E+03 -.835E+01 0.119E+03 0.272E+03 -.181E+02 -.518E+01 -.311E+02 0.305E-02 -.435E-02 -.325E-02
-----------------------------------------------------------------------------------------------
0.610E+01 0.481E+01 0.263E+02 0.426E-13 -.284E-13 -.568E-13 -.610E+01 -.474E+01 -.264E+02 -.144E-01 -.396E-01 0.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23872 10.34989 10.26841 0.085680 0.157975 -0.057153
6.45979 11.37351 8.72525 -0.034667 -0.144789 -0.012337
6.97165 12.61127 8.78997 0.013910 0.111296 -0.071604
5.08083 7.92805 10.66898 -0.037833 -0.034885 0.034075
8.91249 9.85466 10.47711 0.030264 0.009685 0.056688
3.98877 11.53969 11.09545 -0.010398 -0.030784 -0.000497
6.16238 10.97565 7.74659 0.004876 0.025457 0.043441
7.09672 13.24834 7.90526 0.003950 -0.069222 0.057184
7.28530 13.05144 9.74330 -0.011169 0.008711 -0.034429
5.86091 7.16315 10.79780 0.048363 -0.046218 0.020912
4.81736 8.33344 11.66025 -0.000339 0.001598 0.009160
4.19041 7.45278 10.23421 -0.028500 -0.026266 -0.017860
9.18360 8.79990 10.64903 -0.027502 0.004913 -0.012120
8.91143 10.05204 9.39186 0.003249 -0.011463 0.001201
9.68143 10.49334 10.94251 -0.040487 -0.034589 -0.007750
3.27996 10.70029 11.20274 -0.000660 0.022992 0.014878
3.70897 12.33565 11.80005 -0.005724 -0.008598 0.018630
3.90879 11.93538 10.06787 -0.023339 0.026535 0.014057
5.52731 8.94597 9.77539 0.039846 0.062481 -0.101316
7.65364 10.14509 11.08067 0.057541 -0.027436 -0.003757
5.32135 11.12581 11.39829 -0.067060 0.002607 0.048595
-----------------------------------------------------------------------------------
total drift: -0.010171 0.032030 -0.013506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5140509691 eV
energy without entropy= -116.5257967775 energy(sigma->0) = -116.51796624
d Force = 0.1095928E-02[-0.590E-04, 0.225E-02] d Energy = 0.1064188E-02 0.317E-04
d Force =-0.1854528E+01[-0.183E+01,-0.188E+01] d Ewald =-0.1854534E+01 0.612E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7427514E-03 (-0.6111716E-01)
number of electron 53.9999999 magnetization 0.0000000
augmentation part 2.4835667 magnetization -0.0000000
free energy = -0.116514798702E+03 energy without entropy= -0.116526534556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7571796E-03 (-0.1121869E-02)
number of electron 53.9999999 magnetization 0.0000000
augmentation part 2.4837429 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
free energy = -0.116515555882E+03 energy without entropy= -0.116527295631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4195639E-04 (-0.3543330E-04)
number of electron 53.9999999 magnetization 0.0000000
augmentation part 2.4836300 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6446
0.9903 2.2988
free energy = -0.116515513925E+03 energy without entropy= -0.116527251402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5383243E-04 (-0.2071341E-04)
number of electron 53.9999999 magnetization 0.0000000
augmentation part 2.4835229 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
2.3391 1.0073 1.0073
free energy = -0.116515567758E+03 energy without entropy= -0.116527303132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3606224E-05 (-0.3004334E-05)
number of electron 53.9999999 magnetization 0.0000000
augmentation part 2.4835229 magnetization -0.0000000
free energy = -0.116515571364E+03 energy without entropy= -0.116527308425E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7762 2 -58.4459 3 -58.8612 4 -59.5648 5 -59.5287
6 -59.5065 7 -41.9441 8 -42.0721 9 -42.0488 10 -41.8279
11 -41.8824 12 -41.8618 13 -41.7706 14 -41.8295 15 -41.7663
16 -41.7791 17 -41.7914 18 -41.8040 19 -80.3463 20 -80.2568
21 -80.2168
E-fermi : -6.0330 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 -25.4712 1.00000
2 -24.8309 1.00000
3 -24.7582 1.00000
4 -18.7977 1.00000
5 -17.1144 1.00000
6 -16.7098 1.00000
7 -16.4104 1.00000
8 -14.1694 1.00000
9 -12.9273 1.00000
10 -11.8510 1.00000
11 -11.5701 1.00000
12 -11.4348 1.00000
13 -10.8779 1.00000
14 -10.8089 1.00000
15 -10.6725 1.00000
16 -10.5079 1.00000
17 -10.4069 1.00000
18 -10.2366 1.00000
19 -9.6726 1.00000
20 -8.2937 1.00000
21 -7.7328 1.00000
22 -7.4913 1.00000
23 -6.9200 1.00000
24 -6.8186 1.00000
25 -6.7487 1.00000
26 -6.6148 1.00015
27 -6.2013 0.99984
28 -1.6545 -0.00000
29 -0.5240 0.00000
30 -0.1961 0.00000
31 -0.1303 0.00000
32 0.0489 0.00000
33 0.0919 0.00000
34 0.1075 0.00000
35 0.2515 0.00000
36 0.2867 0.00000
37 0.2901 0.00000
38 0.3434 0.00000
39 0.4493 0.00000
40 0.4620 0.00000
41 0.4646 0.00000
42 0.4753 0.00000
43 0.4980 0.00000
44 0.5157 0.00000
45 0.5505 0.00000
46 0.5884 0.00000
47 0.6414 0.00000
48 0.6626 0.00000
49 0.6990 0.00000
50 0.7173 0.00000
51 0.7317 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 -25.4712 1.00000
2 -24.8309 1.00000
3 -24.7582 1.00000
4 -18.7977 1.00000
5 -17.1144 1.00000
6 -16.7098 1.00000
7 -16.4104 1.00000
8 -14.1694 1.00000
9 -12.9273 1.00000
10 -11.8510 1.00000
11 -11.5701 1.00000
12 -11.4348 1.00000
13 -10.8779 1.00000
14 -10.8089 1.00000
15 -10.6725 1.00000
16 -10.5079 1.00000
17 -10.4069 1.00000
18 -10.2366 1.00000
19 -9.6726 1.00000
20 -8.2937 1.00000
21 -7.7328 1.00000
22 -7.4913 1.00000
23 -6.9200 1.00000
24 -6.8186 1.00000
25 -6.7487 1.00000
26 -6.6148 1.00015
27 -6.2013 0.99984
28 -1.6545 -0.00000
29 -0.5241 0.00000
30 -0.1961 0.00000
31 -0.1303 0.00000
32 0.0489 0.00000
33 0.0919 0.00000
34 0.1075 0.00000
35 0.2515 0.00000
36 0.2867 0.00000
37 0.2901 0.00000
38 0.3434 0.00000
39 0.4492 0.00000
40 0.4620 0.00000
41 0.4645 0.00000
42 0.4753 0.00000
43 0.4980 0.00000
44 0.5157 0.00000
45 0.5505 0.00000
46 0.5884 0.00000
47 0.6414 0.00000
48 0.6626 0.00000
49 0.6989 0.00000
50 0.7172 0.00000
51 0.7316 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
19.639 27.407 -0.006 0.008 -0.000 -0.011 0.014 -0.001
27.407 38.253 -0.008 0.011 -0.000 -0.015 0.020 -0.001
-0.006 -0.008 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
-0.011 -0.015 8.123 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
-0.001 -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 -0.006 0.008 -0.000 -0.011 0.014 -0.001
27.407 38.253 -0.008 0.011 -0.000 -0.015 0.020 -0.001
-0.006 -0.008 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
-0.011 -0.015 8.123 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
-0.001 -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 -5.995 -0.651 1.221 -0.145 0.278 -0.515 0.064
-5.995 3.282 0.486 -0.895 0.101 -0.191 0.347 -0.042
-0.651 0.486 5.267 0.602 0.069 -1.653 -0.304 -0.024
1.221 -0.895 0.602 5.313 0.272 -0.303 -1.658 -0.133
-0.145 0.101 0.069 0.272 5.641 -0.024 -0.133 -1.822
0.278 -0.191 -1.653 -0.303 -0.024 0.543 0.132 0.008
-0.515 0.347 -0.304 -1.658 -0.133 0.132 0.539 0.056
0.064 -0.042 -0.024 -0.133 -1.822 0.008 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 1215.15049 2149.27897 1279.92080 37.84098 -223.32367 -237.08709
Hartree 1775.06561 2753.22965 2033.60652 8.55206 -193.73678 -198.53803
E(xc) -215.75732 -215.55695 -215.64101 0.26418 -0.04709 0.00940
Local -3547.47247 -5473.13618 -3886.08531 -44.62204 418.13436 433.91632
n-local -87.78164 -93.96668 -95.65015 -1.50790 -1.63739 -1.93425
augment 13.51989 15.47436 15.63566 0.33868 0.30031 0.45645
Kinetic 843.52368 860.58534 864.49909 -1.06984 0.31054 3.12597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8076160 -3.1473311 -2.7702521 -0.2038796 0.0002780 -0.0512383
in kB -0.3748582 -0.4202152 -0.3698696 -0.0272209 0.0000371 -0.0068411
external PRESSURE = -0.3883143 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.128E+02 -.210E+02 0.517E+02 0.127E+02 0.225E+02 -.537E+02 0.143E+00 -.141E+01 0.197E+01 0.188E-03 -.548E-02 -.184E-02
0.161E+02 -.445E+01 0.152E+03 -.169E+02 0.197E+01 -.150E+03 0.853E+00 0.260E+01 -.189E+01 -.108E-02 -.630E-02 -.613E-02
-.676E+02 -.190E+03 0.805E+02 0.677E+02 0.190E+03 -.807E+02 -.238E+00 -.495E+00 0.114E+00 0.266E-02 0.390E-02 -.631E-02
0.915E+02 0.210E+03 -.764E+02 -.936E+02 -.215E+03 0.804E+02 0.211E+01 0.490E+01 -.392E+01 0.208E-02 0.682E-03 -.402E-02
-.236E+03 0.519E+02 0.280E+02 0.242E+03 -.532E+02 -.305E+02 -.606E+01 0.137E+01 0.254E+01 0.976E-03 -.289E-02 0.499E-02
0.222E+03 -.102E+03 -.280E+02 -.228E+03 0.104E+03 0.270E+02 0.610E+01 -.205E+01 0.103E+01 -.405E-02 -.701E-03 0.600E-02
0.166E+02 0.149E+02 0.829E+02 -.182E+02 -.170E+02 -.879E+02 0.152E+01 0.207E+01 0.500E+01 0.340E-03 -.320E-03 0.376E-03
-.141E+02 -.549E+02 0.586E+02 0.147E+02 0.581E+02 -.632E+02 -.636E+00 -.327E+01 0.458E+01 0.311E-03 -.657E-04 0.131E-03
-.295E+02 -.601E+02 -.355E+02 0.312E+02 0.625E+02 0.405E+02 -.162E+01 -.230E+01 -.500E+01 0.459E-03 0.617E-03 -.479E-03
-.327E+02 0.772E+02 -.159E+02 0.367E+02 -.811E+02 0.165E+02 -.397E+01 0.391E+01 -.671E+00 0.298E-03 -.602E-04 -.362E-03
0.331E+02 0.174E+02 -.722E+02 -.345E+02 -.154E+02 0.773E+02 0.136E+01 -.199E+01 -.507E+01 0.207E-03 0.623E-04 0.151E-03
0.657E+02 0.559E+02 0.191E+02 -.703E+02 -.584E+02 -.214E+02 0.458E+01 0.247E+01 0.223E+01 0.196E-03 -.759E-04 -.429E-03
-.501E+02 0.696E+02 -.891E+01 0.514E+02 -.749E+02 0.978E+01 -.137E+01 0.535E+01 -.878E+00 0.337E-04 0.164E-03 0.478E-03
-.443E+02 -.478E+00 0.673E+02 0.444E+02 0.147E+01 -.728E+02 -.825E-01 -.101E+01 0.548E+01 -.252E-04 -.434E-03 0.119E-03
-.777E+02 -.313E+02 -.272E+02 0.816E+02 0.345E+02 0.296E+02 -.394E+01 -.325E+01 -.237E+01 -.207E-03 -.705E-03 0.405E-03
0.778E+02 0.316E+02 -.147E+02 -.814E+02 -.358E+02 0.152E+02 0.359E+01 0.421E+01 -.546E+00 -.133E-03 0.163E-03 0.813E-03
0.441E+02 -.603E+02 -.481E+02 -.456E+02 0.644E+02 0.518E+02 0.145E+01 -.409E+01 -.363E+01 -.394E-03 -.552E-03 0.428E-03
0.451E+02 -.428E+02 0.539E+02 -.456E+02 0.449E+02 -.590E+02 0.460E+00 -.205E+01 0.516E+01 -.305E-03 -.107E-03 0.214E-03
0.720E+02 0.151E+03 0.210E+03 -.741E+02 -.151E+03 -.245E+03 0.215E+01 0.580E-01 0.343E+02 0.420E-02 0.304E-02 -.586E-02
-.139E+03 0.627E+01 -.211E+03 0.134E+03 -.151E+01 0.244E+03 0.567E+01 -.478E+01 -.337E+02 0.394E-02 0.364E-02 0.481E-03
0.260E+02 -.114E+03 -.240E+03 -.788E+01 0.119E+03 0.271E+03 -.182E+02 -.514E+01 -.310E+02 -.427E-02 0.221E-02 0.490E-03
-----------------------------------------------------------------------------------------------
0.612E+01 0.493E+01 0.262E+02 -.142E-13 -.426E-13 -.114E-12 -.614E+01 -.490E+01 -.262E+02 0.544E-02 -.322E-02 -.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23952 10.35367 10.26612 0.060952 0.112217 -0.008572
6.45845 11.37119 8.72224 0.091320 0.117325 0.049586
6.97243 12.61267 8.78512 -0.116069 -0.173307 -0.098421
5.08188 7.92905 10.66528 -0.003505 -0.053139 0.023269
8.91272 9.85372 10.48130 0.001682 -0.006474 -0.024144
3.98764 11.53975 11.10038 -0.012767 0.006791 -0.007224
6.16425 10.97245 7.74646 -0.023886 -0.007607 -0.041777
7.09742 13.24624 7.90103 0.014612 -0.024723 -0.005645
7.28253 13.05140 9.73667 0.021138 0.054384 0.047159
5.86287 7.16451 10.79549 0.040003 -0.034129 0.010882
4.81736 8.33137 11.65623 -0.010602 0.022819 0.037984
4.19283 7.45215 10.23007 -0.032451 -0.022404 -0.029709
9.17891 8.79807 10.65311 -0.021150 -0.005335 -0.005249
8.91476 10.05064 9.39531 0.005982 -0.017499 0.012925
9.68235 10.48932 10.94540 -0.003447 -0.003703 0.027172
3.28051 10.70017 11.20840 -0.015871 -0.001175 0.010779
3.70718 12.33398 11.80716 0.005709 -0.012612 0.019932
3.90455 11.93875 10.07475 -0.033729 0.026337 -0.000847
5.52872 8.94883 9.77387 0.030729 0.044334 -0.091304
7.65384 10.14938 11.07988 0.031638 -0.018187 0.014483
5.32109 11.12803 11.39673 -0.030286 -0.003915 0.058723
-----------------------------------------------------------------------------------
total drift: -0.012049 0.022137 -0.009537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5155713641 eV
energy without entropy= -116.5273084250 energy(sigma->0) = -116.51948372
d Force = 0.1492210E-02[ 0.226E-03, 0.276E-02] d Energy = 0.1520395E-02-0.282E-04
d Force = 0.2653947E+00[ 0.278E+00, 0.253E+00] d Ewald = 0.2653852E+00 0.954E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001520 1 .order -0.001492 -0.002759 -0.000226
(g-gl).g = 0.668E-02 g.g = 0.660E-02 gl.gl = 0.706E-02
g(Force) = 0.660E-02 g(Stress)= 0.000E+00 ortho =-0.114E-03
gamma = 0.94568
trial = 0.42484
opt step = 0.46268 (harmonic = 0.46268) maximal distance =0.00773713
next E = -116.515553 (d E = -0.00150)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1478666E-04 (-0.4930778E-03)
number of electron 53.9999998 magnetization 0.0000000
augmentation part 2.4836696 magnetization 0.0000000
free energy = -0.116515582545E+03 energy without entropy= -0.116527319802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9351891E-05 (-0.9673100E-05)
number of electron 53.9999998 magnetization 0.0000000
augmentation part 2.4836696 magnetization 0.0000000
free energy = -0.116515591896E+03 energy without entropy= -0.116527329142E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4467 3 -58.8619 4 -59.5643 5 -59.5291
6 -59.5066 7 -41.9487 8 -42.0768 9 -42.0497 10 -41.8273
11 -41.8816 12 -41.8621 13 -41.7718 14 -41.8265 15 -41.7683
16 -41.7800 17 -41.7926 18 -41.8014 19 -80.3479 20 -80.2570
21 -80.2150
E-fermi : -6.0329 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 -25.4713 1.00000
2 -24.8313 1.00000
3 -24.7581 1.00000
4 -18.7965 1.00000
5 -17.1148 1.00000
6 -16.7101 1.00000
7 -16.4104 1.00000
8 -14.1723 1.00000
9 -12.9279 1.00000
10 -11.8515 1.00000
11 -11.5697 1.00000
12 -11.4357 1.00000
13 -10.8778 1.00000
14 -10.8089 1.00000
15 -10.6730 1.00000
16 -10.5083 1.00000
17 -10.4070 1.00000
18 -10.2370 1.00000
19 -9.6726 1.00000
20 -8.2948 1.00000
21 -7.7333 1.00000
22 -7.4909 1.00000
23 -6.9192 1.00000
24 -6.8186 1.00000
25 -6.7482 1.00000
26 -6.6147 1.00015
27 -6.2011 0.99984
28 -1.6568 -0.00000
29 -0.5237 0.00000
30 -0.1959 0.00000
31 -0.1301 0.00000
32 0.0498 0.00000
33 0.0927 0.00000
34 0.1083 0.00000
35 0.2521 0.00000
36 0.2880 0.00000
37 0.2919 0.00000
38 0.3438 0.00000
39 0.4497 0.00000
40 0.4630 0.00000
41 0.4647 0.00000
42 0.4755 0.00000
43 0.4989 0.00000
44 0.5171 0.00000
45 0.5520 0.00000
46 0.5894 0.00000
47 0.6444 0.00000
48 0.6642 0.00000
49 0.7001 0.00000
50 0.7181 0.00000
51 0.7335 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 -25.4713 1.00000
2 -24.8313 1.00000
3 -24.7581 1.00000
4 -18.7965 1.00000
5 -17.1148 1.00000
6 -16.7101 1.00000
7 -16.4104 1.00000
8 -14.1723 1.00000
9 -12.9279 1.00000
10 -11.8515 1.00000
11 -11.5697 1.00000
12 -11.4357 1.00000
13 -10.8778 1.00000
14 -10.8089 1.00000
15 -10.6730 1.00000
16 -10.5083 1.00000
17 -10.4070 1.00000
18 -10.2370 1.00000
19 -9.6726 1.00000
20 -8.2948 1.00000
21 -7.7333 1.00000
22 -7.4909 1.00000
23 -6.9192 1.00000
24 -6.8186 1.00000
25 -6.7482 1.00000
26 -6.6147 1.00015
27 -6.2011 0.99984
28 -1.6568 -0.00000
29 -0.5237 0.00000
30 -0.1959 0.00000
31 -0.1301 0.00000
32 0.0498 0.00000
33 0.0927 0.00000
34 0.1082 0.00000
35 0.2521 0.00000
36 0.2880 0.00000
37 0.2918 0.00000
38 0.3437 0.00000
39 0.4497 0.00000
40 0.4630 0.00000
41 0.4647 0.00000
42 0.4755 0.00000
43 0.4989 0.00000
44 0.5171 0.00000
45 0.5520 0.00000
46 0.5893 0.00000
47 0.6444 0.00000
48 0.6642 0.00000
49 0.7000 0.00000
50 0.7181 0.00000
51 0.7335 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
19.639 27.407 -0.006 0.008 -0.000 -0.011 0.014 -0.001
27.407 38.253 -0.008 0.011 -0.000 -0.015 0.020 -0.001
-0.006 -0.008 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
-0.011 -0.015 8.123 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
-0.001 -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 -0.006 0.008 -0.000 -0.011 0.014 -0.001
27.407 38.253 -0.008 0.011 -0.000 -0.015 0.020 -0.001
-0.006 -0.008 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
-0.011 -0.015 8.123 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
-0.001 -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 -5.997 -0.654 1.216 -0.144 0.279 -0.513 0.064
-5.997 3.283 0.489 -0.892 0.101 -0.192 0.346 -0.042
-0.654 0.489 5.268 0.604 0.071 -1.653 -0.304 -0.025
1.216 -0.892 0.604 5.314 0.273 -0.304 -1.658 -0.134
-0.144 0.101 0.071 0.273 5.642 -0.025 -0.134 -1.822
0.279 -0.192 -1.653 -0.304 -0.025 0.543 0.132 0.008
-0.513 0.346 -0.304 -1.658 -0.134 0.132 0.539 0.056
0.064 -0.042 -0.025 -0.134 -1.822 0.008 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 1215.14147 2149.14150 1280.04250 37.76782 -223.22696 -237.12830
Hartree 1775.03932 2753.14604 2033.69706 8.50943 -193.63882 -198.54667
E(xc) -215.75849 -215.55821 -215.64294 0.26409 -0.04696 0.00907
Local -3547.42287 -5472.92290 -3886.29141 -44.51535 417.94245 433.96124
n-local -87.78921 -93.97553 -95.65574 -1.50966 -1.64018 -1.93522
augment 13.52039 15.47514 15.63696 0.33890 0.30023 0.45675
Kinetic 843.53057 860.59629 864.53516 -1.06699 0.31289 3.13784
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7946817 -3.1535278 -2.7342609 -0.2117525 0.0026461 -0.0452927
in kB -0.3731313 -0.4210426 -0.3650642 -0.0282721 0.0003533 -0.0060473
external PRESSURE = -0.3864127 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.128E+02 -.211E+02 0.517E+02 0.127E+02 0.226E+02 -.537E+02 0.144E+00 -.142E+01 0.198E+01 0.597E-03 0.191E-02 0.318E-02
0.161E+02 -.452E+01 0.152E+03 -.169E+02 0.204E+01 -.150E+03 0.858E+00 0.261E+01 -.189E+01 0.302E-02 0.702E-02 0.567E-02
-.676E+02 -.190E+03 0.805E+02 0.677E+02 0.190E+03 -.808E+02 -.244E+00 -.504E+00 0.111E+00 -.133E-02 -.362E-02 0.603E-02
0.915E+02 0.210E+03 -.764E+02 -.936E+02 -.215E+03 0.803E+02 0.211E+01 0.489E+01 -.392E+01 -.181E-02 -.333E-02 0.553E-02
-.236E+03 0.519E+02 0.279E+02 0.242E+03 -.533E+02 -.305E+02 -.607E+01 0.137E+01 0.254E+01 -.310E-03 0.912E-03 -.451E-02
0.222E+03 -.102E+03 -.281E+02 -.228E+03 0.104E+03 0.270E+02 0.610E+01 -.204E+01 0.104E+01 0.425E-02 -.103E-02 -.451E-02
0.166E+02 0.149E+02 0.829E+02 -.182E+02 -.170E+02 -.880E+02 0.152E+01 0.207E+01 0.501E+01 -.172E-03 0.366E-03 -.460E-03
-.141E+02 -.549E+02 0.586E+02 0.148E+02 0.581E+02 -.632E+02 -.637E+00 -.327E+01 0.458E+01 0.500E-04 0.619E-03 0.652E-03
-.295E+02 -.601E+02 -.355E+02 0.312E+02 0.625E+02 0.405E+02 -.162E+01 -.230E+01 -.500E+01 0.917E-04 -.447E-03 0.929E-03
-.327E+02 0.772E+02 -.159E+02 0.367E+02 -.811E+02 0.165E+02 -.397E+01 0.391E+01 -.672E+00 -.442E-03 -.483E-03 0.108E-02
0.331E+02 0.174E+02 -.722E+02 -.345E+02 -.154E+02 0.773E+02 0.136E+01 -.199E+01 -.507E+01 -.782E-04 -.495E-03 0.854E-03
0.657E+02 0.559E+02 0.191E+02 -.703E+02 -.584E+02 -.214E+02 0.458E+01 0.247E+01 0.223E+01 -.461E-03 -.413E-03 0.119E-02
-.500E+02 0.696E+02 -.891E+01 0.514E+02 -.749E+02 0.979E+01 -.137E+01 0.535E+01 -.877E+00 0.569E-03 -.479E-03 -.787E-03
-.443E+02 -.474E+00 0.673E+02 0.444E+02 0.146E+01 -.727E+02 -.838E-01 -.101E+01 0.548E+01 -.165E-03 0.215E-03 -.407E-03
-.777E+02 -.313E+02 -.273E+02 0.817E+02 0.345E+02 0.297E+02 -.394E+01 -.325E+01 -.237E+01 0.358E-03 0.869E-03 -.608E-03
0.778E+02 0.316E+02 -.147E+02 -.814E+02 -.358E+02 0.152E+02 0.359E+01 0.421E+01 -.546E+00 -.455E-04 -.739E-03 -.991E-03
0.441E+02 -.603E+02 -.482E+02 -.456E+02 0.643E+02 0.518E+02 0.145E+01 -.409E+01 -.363E+01 0.418E-03 0.681E-03 -.598E-03
0.451E+02 -.428E+02 0.539E+02 -.456E+02 0.449E+02 -.590E+02 0.461E+00 -.205E+01 0.516E+01 0.828E-03 -.501E-03 -.795E-03
0.720E+02 0.151E+03 0.210E+03 -.741E+02 -.151E+03 -.245E+03 0.215E+01 0.549E-01 0.343E+02 -.412E-02 -.107E-01 0.777E-02
-.139E+03 0.619E+01 -.211E+03 0.134E+03 -.140E+01 0.244E+03 0.568E+01 -.479E+01 -.337E+02 -.255E-02 -.133E-01 0.365E-02
0.260E+02 -.114E+03 -.240E+03 -.784E+01 0.119E+03 0.271E+03 -.182E+02 -.514E+01 -.310E+02 0.349E-02 -.720E-02 0.545E-02
-----------------------------------------------------------------------------------------------
0.612E+01 0.496E+01 0.261E+02 -.568E-13 0.114E-12 -.171E-12 -.614E+01 -.491E+01 -.262E+02 0.219E-02 -.302E-01 0.283E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23959 10.35400 10.26591 0.058373 0.107186 -0.004731
6.45833 11.37098 8.72197 0.101244 0.137235 0.052725
6.97250 12.61280 8.78469 -0.126332 -0.196005 -0.102108
5.08198 7.92914 10.66495 0.000401 -0.054640 0.019529
8.91274 9.85364 10.48168 -0.000460 -0.008781 -0.029625
3.98754 11.53975 11.10082 -0.014881 0.010634 -0.006128
6.16442 10.97216 7.74645 -0.026079 -0.010127 -0.048548
7.09748 13.24605 7.90065 0.015599 -0.021044 -0.010876
7.28229 13.05139 9.73607 0.024256 0.059072 0.054340
5.86304 7.16464 10.79529 0.039330 -0.032776 0.009634
4.81736 8.33119 11.65588 -0.011421 0.025244 0.040374
4.19305 7.45210 10.22970 -0.032667 -0.021598 -0.031075
9.17849 8.79790 10.65347 -0.020718 -0.004879 -0.004873
8.91506 10.05051 9.39561 0.006228 -0.017899 0.013978
9.68243 10.48896 10.94566 -0.001037 -0.001433 0.029953
3.28056 10.70016 11.20890 -0.016854 -0.002400 0.010411
3.70702 12.33383 11.80779 0.006813 -0.013647 0.019409
3.90417 11.93904 10.07536 -0.034756 0.026472 -0.002460
5.52885 8.94908 9.77373 0.030500 0.043144 -0.088464
7.65386 10.14977 11.07981 0.029706 -0.018733 0.016355
5.32106 11.12823 11.39659 -0.027247 -0.005027 0.062179
-----------------------------------------------------------------------------------
total drift: -0.012056 0.018817 -0.005748
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5155918964 eV
energy without entropy= -116.5273291422 energy(sigma->0) = -116.51950431
d Force = 0.1165477E-04[ 0.322E-05, 0.201E-04] d Energy = 0.2053233E-04-0.888E-05
d Force = 0.2481326E-01[ 0.249E-01, 0.247E-01] d Ewald = 0.2481318E-01 0.754E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1139242E-02 (-0.5050006E-01)
number of electron 53.9999996 magnetization 0.0000000
augmentation part 2.4841087 magnetization 0.0000000
free energy = -0.116516721787E+03 energy without entropy= -0.116528459874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6598195E-03 (-0.9381957E-03)
number of electron 53.9999996 magnetization 0.0000000
augmentation part 2.4839189 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
free energy = -0.116517381606E+03 energy without entropy= -0.116529122490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3742531E-04 (-0.3856621E-04)
number of electron 53.9999996 magnetization 0.0000000
augmentation part 2.4840051 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
0.9566 2.2288
free energy = -0.116517344181E+03 energy without entropy= -0.116529083537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4047529E-04 (-0.1765600E-04)
number of electron 53.9999996 magnetization 0.0000000
augmentation part 2.4838612 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
2.3436 1.0047 1.0047
free energy = -0.116517384656E+03 energy without entropy= -0.116529120983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2907688E-05 (-0.3486906E-05)
number of electron 53.9999996 magnetization 0.0000000
augmentation part 2.4838612 magnetization -0.0000000
free energy = -0.116517387564E+03 energy without entropy= -0.116529125181E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4452 3 -58.8630 4 -59.5647 5 -59.5255
6 -59.5027 7 -41.9481 8 -42.0913 9 -42.0347 10 -41.8220
11 -41.8826 12 -41.8606 13 -41.7724 14 -41.8273 15 -41.7759
16 -41.7804 17 -41.7853 18 -41.8030 19 -80.3301 20 -80.2582
21 -80.2147
E-fermi : -6.0298 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 -25.4595 1.00000
2 -24.8167 1.00000
3 -24.7561 1.00000
4 -18.8192 1.00000
5 -17.1144 1.00000
6 -16.7060 1.00000
7 -16.4103 1.00000
8 -14.1750 1.00000
9 -12.9265 1.00000
10 -11.8424 1.00000
11 -11.5692 1.00000
12 -11.4411 1.00000
13 -10.8759 1.00000
14 -10.8065 1.00000
15 -10.6744 1.00000
16 -10.5067 1.00000
17 -10.4028 1.00000
18 -10.2388 1.00000
19 -9.6747 1.00000
20 -8.2916 1.00000
21 -7.7295 1.00000
22 -7.4889 1.00000
23 -6.9327 1.00000
24 -6.8164 1.00000
25 -6.7431 1.00000
26 -6.6115 1.00015
27 -6.1981 0.99984
28 -1.6510 -0.00000
29 -0.5238 0.00000
30 -0.1972 0.00000
31 -0.1329 0.00000
32 0.0514 0.00000
33 0.0949 0.00000
34 0.1106 0.00000
35 0.2540 0.00000
36 0.2887 0.00000
37 0.2973 0.00000
38 0.3426 0.00000
39 0.4501 0.00000
40 0.4629 0.00000
41 0.4650 0.00000
42 0.4785 0.00000
43 0.4991 0.00000
44 0.5196 0.00000
45 0.5590 0.00000
46 0.5920 0.00000
47 0.6539 0.00000
48 0.6706 0.00000
49 0.7008 0.00000
50 0.7187 0.00000
51 0.7473 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 -25.4595 1.00000
2 -24.8167 1.00000
3 -24.7561 1.00000
4 -18.8192 1.00000
5 -17.1144 1.00000
6 -16.7060 1.00000
7 -16.4103 1.00000
8 -14.1750 1.00000
9 -12.9265 1.00000
10 -11.8424 1.00000
11 -11.5692 1.00000
12 -11.4411 1.00000
13 -10.8759 1.00000
14 -10.8065 1.00000
15 -10.6744 1.00000
16 -10.5067 1.00000
17 -10.4028 1.00000
18 -10.2388 1.00000
19 -9.6747 1.00000
20 -8.2916 1.00000
21 -7.7295 1.00000
22 -7.4889 1.00000
23 -6.9327 1.00000
24 -6.8164 1.00000
25 -6.7431 1.00000
26 -6.6115 1.00015
27 -6.1981 0.99984
28 -1.6510 -0.00000
29 -0.5238 0.00000
30 -0.1972 0.00000
31 -0.1329 0.00000
32 0.0514 0.00000
33 0.0949 0.00000
34 0.1106 0.00000
35 0.2540 0.00000
36 0.2887 0.00000
37 0.2973 0.00000
38 0.3426 0.00000
39 0.4501 0.00000
40 0.4629 0.00000
41 0.4650 0.00000
42 0.4785 0.00000
43 0.4991 0.00000
44 0.5196 0.00000
45 0.5590 0.00000
46 0.5920 0.00000
47 0.6539 0.00000
48 0.6706 0.00000
49 0.7008 0.00000
50 0.7187 0.00000
51 0.7473 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
19.639 27.407 -0.005 0.008 -0.000 -0.010 0.014 -0.000
27.407 38.253 -0.008 0.011 -0.000 -0.014 0.020 -0.000
-0.005 -0.008 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 -0.014 8.123 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
19.639 27.407 -0.005 0.008 -0.000 -0.010 0.014 -0.000
27.407 38.253 -0.008 0.011 -0.000 -0.014 0.020 -0.000
-0.005 -0.008 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 -0.014 8.123 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
11.599 -5.982 -0.641 1.208 -0.133 0.275 -0.510 0.059
-5.982 3.274 0.481 -0.889 0.094 -0.189 0.345 -0.040
-0.641 0.481 5.246 0.582 0.065 -1.645 -0.296 -0.022
1.208 -0.889 0.582 5.324 0.270 -0.296 -1.661 -0.132
-0.133 0.094 0.065 0.270 5.629 -0.023 -0.132 -1.817
0.275 -0.189 -1.645 -0.296 -0.023 0.540 0.129 0.007
-0.510 0.345 -0.296 -1.661 -0.132 0.129 0.540 0.056
0.059 -0.040 -0.022 -0.132 -1.817 0.007 0.056 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 1214.59583 2147.57598 1281.27693 36.71777 -222.79812 -237.63204
Hartree 1774.41833 2751.66186 2034.97568 7.74105 -192.88387 -198.66740
E(xc) -215.76790 -215.56600 -215.65737 0.26396 -0.04385 0.00713
Local -3546.21210 -5469.74199 -3888.94540 -42.67981 416.71179 434.51548
n-local -87.83047 -94.02712 -95.63080 -1.52499 -1.69623 -1.93615
augment 13.51549 15.47178 15.63515 0.34258 0.30337 0.45896
Kinetic 843.55525 860.63428 864.66370 -1.01851 0.38977 3.23030
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7814412 -3.0470529 -2.7379654 -0.1579504 -0.0171406 -0.0237122
in kB -0.3713635 -0.4068266 -0.3655588 -0.0210887 -0.0022885 -0.0031659
external PRESSURE = -0.3812496 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.214E+02 0.515E+02 0.126E+02 0.229E+02 -.535E+02 0.913E-01 -.147E+01 0.209E+01 0.263E-02 -.813E-03 -.248E-02
0.163E+02 -.414E+01 0.152E+03 -.171E+02 0.160E+01 -.150E+03 0.846E+00 0.258E+01 -.191E+01 0.378E-02 0.420E-02 -.419E-02
-.676E+02 -.190E+03 0.809E+02 0.677E+02 0.190E+03 -.811E+02 -.209E+00 -.445E+00 0.187E+00 -.744E-03 -.367E-02 -.731E-02
0.912E+02 0.210E+03 -.757E+02 -.933E+02 -.214E+03 0.796E+02 0.211E+01 0.489E+01 -.390E+01 0.143E-02 -.947E-03 -.127E-02
-.236E+03 0.523E+02 0.275E+02 0.242E+03 -.538E+02 -.301E+02 -.608E+01 0.139E+01 0.250E+01 0.879E-03 -.102E-02 0.290E-02
0.222E+03 -.101E+03 -.285E+02 -.228E+03 0.103E+03 0.274E+02 0.611E+01 -.202E+01 0.102E+01 -.281E-02 0.946E-03 0.443E-02
0.166E+02 0.151E+02 0.829E+02 -.181E+02 -.172E+02 -.879E+02 0.151E+01 0.208E+01 0.500E+01 0.106E-02 0.123E-02 0.808E-03
-.142E+02 -.549E+02 0.587E+02 0.149E+02 0.582E+02 -.633E+02 -.654E+00 -.329E+01 0.460E+01 -.217E-04 -.888E-03 0.447E-03
-.294E+02 -.602E+02 -.353E+02 0.310E+02 0.625E+02 0.403E+02 -.161E+01 -.230E+01 -.497E+01 0.133E-03 -.122E-03 -.890E-03
-.327E+02 0.771E+02 -.159E+02 0.367E+02 -.810E+02 0.165E+02 -.397E+01 0.390E+01 -.676E+00 0.114E-02 -.119E-02 0.245E-03
0.331E+02 0.174E+02 -.721E+02 -.345E+02 -.154E+02 0.772E+02 0.137E+01 -.199E+01 -.508E+01 -.170E-03 0.296E-03 0.165E-02
0.655E+02 0.559E+02 0.192E+02 -.701E+02 -.584E+02 -.215E+02 0.457E+01 0.247E+01 0.224E+01 -.106E-02 -.933E-03 -.488E-03
-.498E+02 0.697E+02 -.900E+01 0.512E+02 -.751E+02 0.988E+01 -.135E+01 0.536E+01 -.879E+00 0.153E-03 0.683E-03 0.226E-03
-.445E+02 -.427E+00 0.672E+02 0.446E+02 0.141E+01 -.727E+02 -.978E-01 -.100E+01 0.548E+01 0.253E-04 0.974E-04 0.198E-03
-.778E+02 -.312E+02 -.273E+02 0.818E+02 0.344E+02 0.298E+02 -.396E+01 -.325E+01 -.238E+01 -.338E-03 -.477E-03 -.333E-04
0.777E+02 0.317E+02 -.148E+02 -.813E+02 -.360E+02 0.154E+02 0.359E+01 0.422E+01 -.554E+00 -.104E-03 0.445E-03 0.680E-03
0.441E+02 -.601E+02 -.483E+02 -.455E+02 0.642E+02 0.520E+02 0.145E+01 -.408E+01 -.364E+01 -.151E-03 -.321E-03 0.971E-04
0.452E+02 -.429E+02 0.537E+02 -.457E+02 0.450E+02 -.589E+02 0.476E+00 -.207E+01 0.515E+01 0.399E-04 0.354E-03 -.894E-04
0.720E+02 0.151E+03 0.210E+03 -.742E+02 -.151E+03 -.244E+03 0.214E+01 0.285E-01 0.342E+02 0.704E-02 0.847E-02 -.114E-01
-.139E+03 0.542E+01 -.210E+03 0.133E+03 -.571E+00 0.244E+03 0.576E+01 -.486E+01 -.336E+02 0.697E-02 0.561E-02 -.731E-03
0.257E+02 -.114E+03 -.240E+03 -.748E+01 0.119E+03 0.271E+03 -.182E+02 -.504E+01 -.309E+02 -.316E-02 0.475E-02 0.249E-02
-----------------------------------------------------------------------------------------------
0.612E+01 0.488E+01 0.260E+02 0.142E-13 0.284E-13 0.114E-12 -.615E+01 -.487E+01 -.260E+02 0.167E-01 0.167E-01 -.147E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24120 10.35894 10.26388 0.006729 0.023213 0.058814
6.45882 11.37122 8.72025 0.049015 0.031821 -0.010335
6.97113 12.61085 8.77892 -0.046592 -0.045053 0.018670
5.08288 7.92911 10.66211 0.033505 -0.019616 -0.012790
8.91292 9.85270 10.48477 -0.009375 -0.019233 -0.063238
3.98634 11.53998 11.10493 -0.020157 0.033724 -0.003704
6.16559 10.96927 7.74555 -0.027449 -0.015725 -0.042202
7.09833 13.24393 7.89687 0.013925 -0.003255 -0.059255
7.28032 13.05231 9.73130 0.009752 0.037944 0.007651
5.86534 7.16527 10.79348 0.024833 -0.015949 -0.000870
4.81719 8.32984 11.65310 -0.012996 0.031613 0.039157
4.19459 7.45121 10.22568 -0.018890 -0.011399 -0.032659
9.17417 8.79627 10.65687 -0.013198 -0.016317 -0.000843
8.91799 10.04903 9.39877 0.007621 -0.019115 0.004805
9.68319 10.48551 10.94860 0.024734 0.014866 0.049706
3.28075 10.70002 11.21388 -0.026986 -0.018507 0.004313
3.70560 12.33219 11.81415 0.011982 -0.013665 0.020786
3.90000 11.94233 10.08117 -0.039817 0.022886 -0.011756
5.53054 8.95220 9.77102 0.020454 0.015923 -0.040022
7.65451 10.15312 11.07940 -0.002597 -0.000844 0.027679
5.32040 11.13004 11.39626 0.015508 -0.013309 0.046092
-----------------------------------------------------------------------------------
total drift: -0.006965 0.025991 -0.008155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5173875639 eV
energy without entropy= -116.5291251809 energy(sigma->0) = -116.52130010
d Force = 0.1776584E-02[ 0.101E-02, 0.255E-02] d Energy = 0.1795668E-02-0.191E-04
d Force = 0.8766615E+00[ 0.886E+00, 0.868E+00] d Ewald = 0.8766574E+00 0.403E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001796 1 .order -0.001777 -0.002547 -0.001006
(g-gl).g = 0.716E-02 g.g = 0.755E-02 gl.gl = 0.660E-02
g(Force) = 0.755E-02 g(Stress)= 0.000E+00 ortho = 0.851E-04
gamma = 1.08510
trial = 0.33333
opt step = 0.55101 (harmonic = 0.55101) maximal distance =0.01051432
next E = -116.517697 (d E = -0.00211)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4579236E-04 (-0.2156829E-01)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4841836 magnetization -0.0000000
free energy = -0.116517430449E+03 energy without entropy= -0.116529169914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2969279E-03 (-0.4074950E-03)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4840462 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
1.1306
free energy = -0.116517727377E+03 energy without entropy= -0.116529468489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1481556E-04 (-0.1516648E-04)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4841083 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
0.9547 2.2510
free energy = -0.116517712561E+03 energy without entropy= -0.116529452390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1782599E-04 (-0.7802135E-05)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4840196 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
2.3418 0.9927 0.9927
free energy = -0.116517730387E+03 energy without entropy= -0.116529468199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1611632E-05 (-0.1432476E-05)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4840196 magnetization -0.0000000
free energy = -0.116517731999E+03 energy without entropy= -0.116529470788E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4458 3 -58.8647 4 -59.5632 5 -59.5241
6 -59.5004 7 -41.9489 8 -42.1027 9 -42.0235 10 -41.8182
11 -41.8820 12 -41.8593 13 -41.7737 14 -41.8267 15 -41.7816
16 -41.7807 17 -41.7816 18 -41.8021 19 -80.3203 20 -80.2590
21 -80.2129
E-fermi : -6.0277 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 -25.4522 1.00000
2 -24.8093 1.00000
3 -24.7517 1.00000
4 -18.8346 1.00000
5 -17.1141 1.00000
6 -16.7030 1.00000
7 -16.4101 1.00000
8 -14.1773 1.00000
9 -12.9255 1.00000
10 -11.8364 1.00000
11 -11.5685 1.00000
12 -11.4450 1.00000
13 -10.8748 1.00000
14 -10.8050 1.00000
15 -10.6754 1.00000
16 -10.5053 1.00000
17 -10.3994 1.00000
18 -10.2398 1.00000
19 -9.6764 1.00000
20 -8.2896 1.00000
21 -7.7271 1.00000
22 -7.4878 1.00000
23 -6.9419 1.00000
24 -6.8151 1.00000
25 -6.7396 1.00000
26 -6.6091 1.00016
27 -6.1960 0.99984
28 -1.6476 -0.00000
29 -0.5233 0.00000
30 -0.1984 0.00000
31 -0.1335 0.00000
32 0.0520 0.00000
33 0.0976 0.00000
34 0.1100 0.00000
35 0.2526 0.00000
36 0.2902 0.00000
37 0.2963 0.00000
38 0.3409 0.00000
39 0.4487 0.00000
40 0.4606 0.00000
41 0.4655 0.00000
42 0.4792 0.00000
43 0.4987 0.00000
44 0.5212 0.00000
45 0.5576 0.00000
46 0.5924 0.00000
47 0.6595 0.00000
48 0.6717 0.00000
49 0.6997 0.00000
50 0.7181 0.00000
51 0.7487 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 -25.4522 1.00000
2 -24.8093 1.00000
3 -24.7517 1.00000
4 -18.8346 1.00000
5 -17.1141 1.00000
6 -16.7030 1.00000
7 -16.4101 1.00000
8 -14.1773 1.00000
9 -12.9255 1.00000
10 -11.8364 1.00000
11 -11.5685 1.00000
12 -11.4450 1.00000
13 -10.8748 1.00000
14 -10.8050 1.00000
15 -10.6754 1.00000
16 -10.5053 1.00000
17 -10.3994 1.00000
18 -10.2398 1.00000
19 -9.6764 1.00000
20 -8.2896 1.00000
21 -7.7271 1.00000
22 -7.4878 1.00000
23 -6.9419 1.00000
24 -6.8151 1.00000
25 -6.7396 1.00000
26 -6.6091 1.00016
27 -6.1960 0.99984
28 -1.6476 -0.00000
29 -0.5233 0.00000
30 -0.1984 0.00000
31 -0.1336 0.00000
32 0.0520 0.00000
33 0.0976 0.00000
34 0.1100 0.00000
35 0.2526 0.00000
36 0.2902 0.00000
37 0.2964 0.00000
38 0.3409 0.00000
39 0.4487 0.00000
40 0.4606 0.00000
41 0.4655 0.00000
42 0.4792 0.00000
43 0.4987 0.00000
44 0.5212 0.00000
45 0.5576 0.00000
46 0.5924 0.00000
47 0.6595 0.00000
48 0.6717 0.00000
49 0.6998 0.00000
50 0.7181 0.00000
51 0.7488 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
19.639 27.407 -0.005 0.008 -0.000 -0.010 0.014 -0.000
27.407 38.253 -0.007 0.011 -0.000 -0.014 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 -0.014 8.123 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
19.639 27.407 -0.005 0.008 -0.000 -0.010 0.014 -0.000
27.407 38.253 -0.007 0.011 -0.000 -0.014 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 -0.014 8.123 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
11.585 -5.973 -0.636 1.199 -0.126 0.273 -0.507 0.057
-5.973 3.268 0.478 -0.885 0.090 -0.188 0.343 -0.038
-0.636 0.478 5.232 0.569 0.062 -1.640 -0.292 -0.021
1.199 -0.885 0.569 5.330 0.268 -0.291 -1.663 -0.132
-0.126 0.090 0.062 0.268 5.621 -0.022 -0.132 -1.814
0.273 -0.188 -1.640 -0.291 -0.022 0.538 0.128 0.007
-0.507 0.343 -0.292 -1.663 -0.132 0.128 0.541 0.056
0.057 -0.038 -0.021 -0.132 -1.814 0.007 0.056 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 1214.22585 2146.55392 1282.08676 36.03586 -222.52562 -237.96014
Hartree 1774.00386 2750.69037 2035.81864 7.24208 -192.39450 -198.74534
E(xc) -215.77331 -215.57025 -215.66601 0.26392 -0.04188 0.00583
Local -3545.39558 -5467.66151 -3890.68739 -41.48956 415.91863 434.87539
n-local -87.85992 -94.06587 -95.61550 -1.53824 -1.73256 -1.93887
augment 13.51261 15.46975 15.63428 0.34487 0.30544 0.46046
Kinetic 843.57630 860.66212 864.75464 -0.98823 0.44099 3.29138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7660523 -2.9773155 -2.7304522 -0.1292951 -0.0294905 -0.0112853
in kB -0.3693089 -0.3975156 -0.3645557 -0.0172628 -0.0039374 -0.0015068
external PRESSURE = -0.3771267 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.126E+02 -.217E+02 0.514E+02 0.125E+02 0.231E+02 -.534E+02 0.571E-01 -.150E+01 0.217E+01 0.248E-02 -.921E-04 -.176E-02
0.164E+02 -.390E+01 0.152E+03 -.172E+02 0.130E+01 -.150E+03 0.838E+00 0.256E+01 -.192E+01 0.311E-02 0.373E-02 -.315E-02
-.676E+02 -.190E+03 0.812E+02 0.678E+02 0.191E+03 -.813E+02 -.187E+00 -.406E+00 0.231E+00 -.446E-03 -.271E-02 -.541E-02
0.911E+02 0.209E+03 -.753E+02 -.931E+02 -.214E+03 0.792E+02 0.212E+01 0.489E+01 -.389E+01 0.978E-03 -.106E-02 -.427E-03
-.236E+03 0.526E+02 0.273E+02 0.242E+03 -.541E+02 -.298E+02 -.609E+01 0.141E+01 0.248E+01 0.361E-03 -.319E-03 0.219E-02
0.222E+03 -.101E+03 -.287E+02 -.228E+03 0.103E+03 0.277E+02 0.612E+01 -.200E+01 0.101E+01 -.196E-02 0.907E-03 0.292E-02
0.166E+02 0.152E+02 0.829E+02 -.181E+02 -.173E+02 -.879E+02 0.151E+01 0.209E+01 0.499E+01 0.853E-03 0.105E-02 0.580E-03
-.143E+02 -.549E+02 0.587E+02 0.150E+02 0.583E+02 -.634E+02 -.665E+00 -.330E+01 0.460E+01 0.447E-05 -.653E-03 0.282E-03
-.294E+02 -.603E+02 -.353E+02 0.310E+02 0.626E+02 0.402E+02 -.160E+01 -.230E+01 -.496E+01 0.104E-03 -.117E-03 -.774E-03
-.328E+02 0.770E+02 -.159E+02 0.367E+02 -.809E+02 0.165E+02 -.397E+01 0.389E+01 -.680E+00 0.826E-03 -.883E-03 0.240E-03
0.332E+02 0.175E+02 -.720E+02 -.345E+02 -.155E+02 0.771E+02 0.137E+01 -.198E+01 -.508E+01 -.111E-03 0.158E-03 0.122E-02
0.655E+02 0.559E+02 0.193E+02 -.700E+02 -.584E+02 -.215E+02 0.457E+01 0.247E+01 0.224E+01 -.749E-03 -.722E-03 -.284E-03
-.497E+02 0.698E+02 -.906E+01 0.510E+02 -.752E+02 0.994E+01 -.133E+01 0.537E+01 -.881E+00 0.101E-03 0.574E-03 0.193E-03
-.446E+02 -.395E+00 0.672E+02 0.447E+02 0.138E+01 -.727E+02 -.107E+00 -.100E+01 0.548E+01 0.337E-04 0.152E-03 0.217E-03
-.779E+02 -.311E+02 -.274E+02 0.819E+02 0.344E+02 0.298E+02 -.397E+01 -.325E+01 -.238E+01 -.302E-03 -.327E-03 -.476E-04
0.777E+02 0.318E+02 -.149E+02 -.813E+02 -.361E+02 0.155E+02 0.359E+01 0.423E+01 -.558E+00 -.695E-04 0.356E-03 0.492E-03
0.441E+02 -.600E+02 -.484E+02 -.455E+02 0.641E+02 0.521E+02 0.145E+01 -.407E+01 -.365E+01 -.882E-04 -.193E-03 0.502E-04
0.453E+02 -.430E+02 0.536E+02 -.458E+02 0.451E+02 -.588E+02 0.485E+00 -.208E+01 0.515E+01 0.562E-04 0.318E-03 -.627E-04
0.721E+02 0.151E+03 0.209E+03 -.742E+02 -.151E+03 -.244E+03 0.213E+01 0.151E-01 0.342E+02 0.530E-02 0.602E-02 -.721E-02
-.139E+03 0.493E+01 -.210E+03 0.133E+03 -.266E-01 0.244E+03 0.582E+01 -.490E+01 -.336E+02 0.589E-02 0.360E-02 -.258E-03
0.256E+02 -.114E+03 -.239E+03 -.724E+01 0.119E+03 0.270E+03 -.183E+02 -.497E+01 -.308E+02 -.202E-02 0.350E-02 0.194E-02
-----------------------------------------------------------------------------------------------
0.613E+01 0.485E+01 0.259E+02 0.142E-13 -.142E-13 0.568E-13 -.615E+01 -.484E+01 -.259E+02 0.144E-01 0.133E-01 -.906E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24226 10.36216 10.26256 -0.027942 -0.029955 0.101035
6.45914 11.37137 8.71913 0.015295 -0.037904 -0.051796
6.97024 12.60957 8.77515 0.004737 0.054737 0.092681
5.08347 7.92909 10.66026 0.055385 0.003109 -0.033308
8.91304 9.85208 10.48679 -0.016190 -0.026819 -0.083333
3.98556 11.54012 11.10761 -0.023547 0.048529 -0.003519
6.16635 10.96739 7.74497 -0.027867 -0.018709 -0.037062
7.09888 13.24254 7.89440 0.012954 0.007902 -0.090298
7.27904 13.05290 9.72818 0.000649 0.024636 -0.022654
5.86684 7.16568 10.79230 0.016167 -0.005274 -0.007854
4.81707 8.32896 11.65129 -0.014058 0.036576 0.039051
4.19559 7.45064 10.22305 -0.010587 -0.004798 -0.034185
9.17135 8.79520 10.65909 -0.008354 -0.022339 0.001375
8.91991 10.04806 9.40084 0.008775 -0.019751 -0.001195
9.68369 10.48326 10.95053 0.041064 0.025322 0.062149
3.28088 10.69993 11.21714 -0.033075 -0.028173 -0.000020
3.70468 12.33111 11.81830 0.015734 -0.014079 0.021014
3.89727 11.94448 10.08497 -0.043128 0.020885 -0.017531
5.53165 8.95424 9.76925 0.013179 -0.002781 -0.005730
7.65493 10.15531 11.07913 -0.023777 0.008395 0.034154
5.31997 11.13123 11.39605 0.044586 -0.019508 0.037024
-----------------------------------------------------------------------------------
total drift: -0.006687 0.025745 -0.005579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5177319986 eV
energy without entropy= -116.5294707884 energy(sigma->0) = -116.52164493
d Force = 0.3277894E-03[-0.148E-05, 0.657E-03] d Energy = 0.3444347E-03-0.166E-04
d Force = 0.5821931E+00[ 0.586E+00, 0.578E+00] d Ewald = 0.5821920E+00 0.111E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8289994E-03 (-0.2220845E-01)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4831043 magnetization -0.0000000
free energy = -0.116518559386E+03 energy without entropy= -0.116530294025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2508346E-03 (-0.3927874E-03)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4833576 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
1.1688
free energy = -0.116518810221E+03 energy without entropy= -0.116530545042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1458982E-04 (-0.1224017E-04)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4832802 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6868
0.9593 2.4143
free energy = -0.116518795631E+03 energy without entropy= -0.116530528016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2076202E-04 (-0.9672602E-05)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4831198 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
2.3723 0.9252 0.9252
free energy = -0.116518816393E+03 energy without entropy= -0.116530546955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4169251E-06 (-0.1617324E-05)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4831198 magnetization -0.0000000
free energy = -0.116518816810E+03 energy without entropy= -0.116530548160E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7752 2 -58.4444 3 -58.8638 4 -59.5644 5 -59.5263
6 -59.5059 7 -41.9488 8 -42.0894 9 -42.0324 10 -41.8171
11 -41.8665 12 -41.8475 13 -41.7755 14 -41.8425 15 -41.7681
16 -41.7769 17 -41.7903 18 -41.8078 19 -80.3114 20 -80.2588
21 -80.2161
E-fermi : -6.0275 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 -25.4454 1.00000
2 -24.8013 1.00000
3 -24.7443 1.00000
4 -18.8350 1.00000
5 -17.1136 1.00000
6 -16.6965 1.00000
7 -16.4141 1.00000
8 -14.1735 1.00000
9 -12.9235 1.00000
10 -11.8285 1.00000
11 -11.5675 1.00000
12 -11.4430 1.00000
13 -10.8687 1.00000
14 -10.8005 1.00000
15 -10.6721 1.00000
16 -10.5018 1.00000
17 -10.3934 1.00000
18 -10.2380 1.00000
19 -9.6772 1.00000
20 -8.2890 1.00000
21 -7.7239 1.00000
22 -7.4908 1.00000
23 -6.9424 1.00000
24 -6.8153 1.00000
25 -6.7389 1.00000
26 -6.6111 1.00015
27 -6.1957 0.99985
28 -1.6433 -0.00000
29 -0.5234 0.00000
30 -0.1974 0.00000
31 -0.1343 0.00000
32 0.0528 0.00000
33 0.0966 0.00000
34 0.1081 0.00000
35 0.2493 0.00000
36 0.2914 0.00000
37 0.2967 0.00000
38 0.3434 0.00000
39 0.4494 0.00000
40 0.4616 0.00000
41 0.4662 0.00000
42 0.4808 0.00000
43 0.5002 0.00000
44 0.5210 0.00000
45 0.5587 0.00000
46 0.5952 0.00000
47 0.6534 0.00000
48 0.6699 0.00000
49 0.6993 0.00000
50 0.7195 0.00000
51 0.7475 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 -25.4454 1.00000
2 -24.8013 1.00000
3 -24.7443 1.00000
4 -18.8350 1.00000
5 -17.1136 1.00000
6 -16.6965 1.00000
7 -16.4141 1.00000
8 -14.1735 1.00000
9 -12.9235 1.00000
10 -11.8285 1.00000
11 -11.5675 1.00000
12 -11.4430 1.00000
13 -10.8687 1.00000
14 -10.8005 1.00000
15 -10.6721 1.00000
16 -10.5018 1.00000
17 -10.3934 1.00000
18 -10.2380 1.00000
19 -9.6772 1.00000
20 -8.2890 1.00000
21 -7.7239 1.00000
22 -7.4908 1.00000
23 -6.9424 1.00000
24 -6.8153 1.00000
25 -6.7389 1.00000
26 -6.6111 1.00015
27 -6.1957 0.99985
28 -1.6433 -0.00000
29 -0.5234 0.00000
30 -0.1974 0.00000
31 -0.1343 0.00000
32 0.0528 0.00000
33 0.0966 0.00000
34 0.1081 0.00000
35 0.2493 0.00000
36 0.2914 0.00000
37 0.2966 0.00000
38 0.3434 0.00000
39 0.4494 0.00000
40 0.4615 0.00000
41 0.4662 0.00000
42 0.4808 0.00000
43 0.5002 0.00000
44 0.5210 0.00000
45 0.5587 0.00000
46 0.5952 0.00000
47 0.6534 0.00000
48 0.6698 0.00000
49 0.6992 0.00000
50 0.7195 0.00000
51 0.7475 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 -0.005 0.008 -0.000 -0.010 0.015 -0.000
27.406 38.252 -0.007 0.011 -0.000 -0.013 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 4.354 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 8.122 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
19.638 27.406 -0.005 0.008 -0.000 -0.010 0.015 -0.000
27.406 38.252 -0.007 0.011 -0.000 -0.013 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 4.354 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 8.122 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
11.585 -5.973 -0.629 1.209 -0.120 0.270 -0.511 0.054
-5.973 3.268 0.473 -0.891 0.086 -0.187 0.346 -0.037
-0.629 0.473 5.221 0.572 0.053 -1.635 -0.293 -0.018
1.209 -0.891 0.572 5.339 0.266 -0.292 -1.666 -0.131
-0.120 0.086 0.053 0.266 5.625 -0.018 -0.131 -1.816
0.270 -0.187 -1.635 -0.292 -0.018 0.536 0.128 0.005
-0.511 0.346 -0.293 -1.666 -0.131 0.128 0.542 0.055
0.054 -0.037 -0.018 -0.131 -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 1212.65254 2145.27582 1283.41371 34.86590 -221.15364 -238.09121
Hartree 1772.86681 2749.55483 2036.68641 6.64650 -191.49862 -198.72677
E(xc) -215.75585 -215.54750 -215.64600 0.26454 -0.04070 0.00523
Local -3542.78081 -5465.23005 -3892.87066 -39.82060 413.70585 434.95869
n-local -87.79784 -94.05670 -95.55584 -1.56765 -1.71816 -1.93894
augment 13.51178 15.46574 15.62997 0.35012 0.30330 0.46180
Kinetic 843.48777 860.54527 864.61310 -0.91688 0.38804 3.31620
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8714481 -3.0484492 -2.7851702 -0.1780656 -0.0139212 -0.0150198
in kB -0.3833808 -0.4070130 -0.3718614 -0.0237744 -0.0018587 -0.0020054
external PRESSURE = -0.3874184 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.219E+02 0.512E+02 0.123E+02 0.234E+02 -.533E+02 0.324E-01 -.151E+01 0.214E+01 0.159E-02 -.149E-02 0.840E-03
0.163E+02 -.372E+01 0.152E+03 -.171E+02 0.110E+01 -.150E+03 0.825E+00 0.257E+01 -.190E+01 0.181E-02 -.233E-03 -.314E-02
-.673E+02 -.190E+03 0.813E+02 0.675E+02 0.191E+03 -.815E+02 -.171E+00 -.396E+00 0.194E+00 -.207E-04 -.991E-03 -.300E-02
0.909E+02 0.209E+03 -.750E+02 -.930E+02 -.214E+03 0.788E+02 0.209E+01 0.489E+01 -.386E+01 0.315E-02 -.303E-03 -.245E-02
-.236E+03 0.529E+02 0.271E+02 0.242E+03 -.543E+02 -.297E+02 -.607E+01 0.144E+01 0.252E+01 -.125E-02 -.257E-02 0.129E-02
0.222E+03 -.101E+03 -.289E+02 -.228E+03 0.103E+03 0.279E+02 0.612E+01 -.202E+01 0.101E+01 -.335E-02 0.292E-02 0.556E-02
0.166E+02 0.153E+02 0.829E+02 -.181E+02 -.174E+02 -.879E+02 0.151E+01 0.210E+01 0.499E+01 0.527E-03 0.362E-03 0.205E-03
-.143E+02 -.548E+02 0.587E+02 0.150E+02 0.581E+02 -.634E+02 -.670E+00 -.328E+01 0.459E+01 0.524E-04 -.125E-03 -.145E-03
-.293E+02 -.603E+02 -.352E+02 0.309E+02 0.627E+02 0.402E+02 -.160E+01 -.231E+01 -.496E+01 0.965E-04 0.216E-03 0.132E-03
-.328E+02 0.769E+02 -.159E+02 0.367E+02 -.808E+02 0.166E+02 -.397E+01 0.389E+01 -.686E+00 0.152E-02 -.117E-02 0.700E-04
0.332E+02 0.175E+02 -.719E+02 -.346E+02 -.155E+02 0.769E+02 0.137E+01 -.197E+01 -.506E+01 -.169E-03 0.834E-03 0.199E-02
0.653E+02 0.559E+02 0.193E+02 -.699E+02 -.583E+02 -.216E+02 0.455E+01 0.247E+01 0.223E+01 -.122E-02 -.931E-03 -.848E-03
-.495E+02 0.699E+02 -.918E+01 0.509E+02 -.753E+02 0.101E+02 -.132E+01 0.537E+01 -.891E+00 0.402E-04 -.937E-04 0.143E-03
-.447E+02 -.388E+00 0.672E+02 0.448E+02 0.138E+01 -.728E+02 -.120E+00 -.101E+01 0.551E+01 0.340E-04 -.277E-03 -.103E-03
-.778E+02 -.309E+02 -.275E+02 0.818E+02 0.342E+02 0.299E+02 -.396E+01 -.323E+01 -.238E+01 0.196E-03 -.133E-03 0.270E-03
0.775E+02 0.319E+02 -.150E+02 -.811E+02 -.361E+02 0.155E+02 0.358E+01 0.423E+01 -.561E+00 -.837E-03 0.191E-03 0.882E-03
0.441E+02 -.599E+02 -.486E+02 -.455E+02 0.640E+02 0.523E+02 0.145E+01 -.406E+01 -.366E+01 -.445E-03 0.279E-03 0.555E-03
0.453E+02 -.431E+02 0.535E+02 -.459E+02 0.452E+02 -.587E+02 0.498E+00 -.209E+01 0.515E+01 -.565E-03 0.828E-03 -.227E-03
0.721E+02 0.151E+03 0.209E+03 -.742E+02 -.151E+03 -.243E+03 0.211E+01 -.493E-01 0.342E+02 0.791E-02 0.973E-02 -.976E-02
-.139E+03 0.441E+01 -.210E+03 0.133E+03 0.556E+00 0.244E+03 0.577E+01 -.496E+01 -.336E+02 -.336E-03 0.487E-02 0.362E-02
0.258E+02 -.114E+03 -.239E+03 -.757E+01 0.119E+03 0.270E+03 -.182E+02 -.495E+01 -.308E+02 0.486E-02 0.132E-02 0.665E-02
-----------------------------------------------------------------------------------------------
0.617E+01 0.489E+01 0.259E+02 -.711E-13 0.284E-13 0.114E-12 -.620E+01 -.488E+01 -.259E+02 0.136E-01 0.132E-01 0.254E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24282 10.36487 10.26306 -0.044053 -0.067445 0.059043
6.45974 11.37084 8.71706 0.004111 -0.043110 -0.024385
6.96943 12.60928 8.77303 0.015606 0.079277 0.017174
5.08507 7.92912 10.65778 0.016803 0.027689 -0.013937
8.91287 9.85098 10.48732 0.011945 0.001479 0.003080
3.98433 11.54115 11.11025 -0.010969 0.002041 0.000801
6.16661 10.96514 7.74370 -0.023135 -0.016678 -0.035139
7.09967 13.24129 7.89027 0.005863 -0.010844 -0.055988
7.27776 13.05395 9.72462 0.005833 0.032546 0.001632
5.86864 7.16600 10.79097 0.015468 0.001056 -0.014121
4.81670 8.32874 11.65018 -0.000285 0.020144 -0.005665
4.19642 7.44997 10.21978 0.024740 0.013318 -0.022122
9.16835 8.79371 10.66135 -0.007214 -0.021279 -0.002201
8.92201 10.04673 9.40290 0.003674 -0.011588 -0.043631
9.68494 10.48144 10.95360 0.008769 -0.006274 0.035237
3.28040 10.69933 11.22042 -0.015160 -0.007439 -0.007320
3.70403 12.32977 11.82288 0.015691 -0.000007 0.030712
3.89374 11.94703 10.08848 -0.037752 0.017793 -0.016303
5.53301 8.95625 9.76736 0.007651 -0.022615 0.025920
7.65492 10.15768 11.07949 -0.002432 0.005357 0.028779
5.32035 11.13207 11.39650 0.004846 0.006580 0.038435
-----------------------------------------------------------------------------------
total drift: -0.009460 0.021814 -0.008156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5188168101 eV
energy without entropy= -116.5305481604 energy(sigma->0) = -116.52272726
d Force = 0.1057155E-02[ 0.698E-03, 0.142E-02] d Energy = 0.1084812E-02-0.277E-04
d Force = 0.1524459E+01[ 0.153E+01, 0.152E+01] d Ewald = 0.1524461E+01-0.202E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001085 1 .order -0.001057 -0.001416 -0.000698
(g-gl).g = 0.440E-02 g.g = 0.376E-02 gl.gl = 0.755E-02
g(Force) = 0.376E-02 g(Stress)= 0.000E+00 ortho =-0.679E-05
gamma = 0.58307
trial = 0.37687
opt step = 0.74354 (harmonic = 0.74354) maximal distance =0.00902645
next E = -116.519129 (d E = -0.00140)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1337384E-03 (-0.2104649E-01)
number of electron 53.9999993 magnetization 0.0000001
augmentation part 2.4823109 magnetization 0.0000000
free energy = -0.116518950132E+03 energy without entropy= -0.116530677617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2389425E-03 (-0.3737791E-03)
number of electron 53.9999993 magnetization 0.0000001
augmentation part 2.4825668 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
1.1654
free energy = -0.116519189074E+03 energy without entropy= -0.116530916814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1550670E-04 (-0.1153675E-04)
number of electron 53.9999993 magnetization 0.0000001
augmentation part 2.4824789 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6892
0.9578 2.4206
free energy = -0.116519173567E+03 energy without entropy= -0.116530899039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1807380E-04 (-0.9356452E-05)
number of electron 53.9999993 magnetization 0.0000001
augmentation part 2.4823152 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
2.3764 0.9193 0.9193
free energy = -0.116519191641E+03 energy without entropy= -0.116530915289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2882844E-06 (-0.1579458E-05)
number of electron 53.9999993 magnetization 0.0000001
augmentation part 2.4823152 magnetization 0.0000000
free energy = -0.116519191930E+03 energy without entropy= -0.116530916284E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7721 2 -58.4424 3 -58.8621 4 -59.5650 5 -59.5279
6 -59.5110 7 -41.9484 8 -42.0756 9 -42.0406 10 -41.8163
11 -41.8512 12 -41.8359 13 -41.7773 14 -41.8581 15 -41.7546
16 -41.7737 17 -41.7997 18 -41.8138 19 -80.3028 20 -80.2590
21 -80.2197
E-fermi : -6.0273 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 -25.4391 1.00000
2 -24.7941 1.00000
3 -24.7366 1.00000
4 -18.8346 1.00000
5 -17.1134 1.00000
6 -16.6900 1.00000
7 -16.4182 1.00000
8 -14.1693 1.00000
9 -12.9216 1.00000
10 -11.8207 1.00000
11 -11.5666 1.00000
12 -11.4407 1.00000
13 -10.8629 1.00000
14 -10.7960 1.00000
15 -10.6691 1.00000
16 -10.4982 1.00000
17 -10.3877 1.00000
18 -10.2364 1.00000
19 -9.6774 1.00000
20 -8.2883 1.00000
21 -7.7207 1.00000
22 -7.4938 1.00000
23 -6.9424 1.00000
24 -6.8156 1.00000
25 -6.7383 1.00000
26 -6.6131 1.00014
27 -6.1956 0.99986
28 -1.6388 -0.00000
29 -0.5236 0.00000
30 -0.1967 0.00000
31 -0.1339 0.00000
32 0.0522 0.00000
33 0.0954 0.00000
34 0.1074 0.00000
35 0.2474 0.00000
36 0.2917 0.00000
37 0.2972 0.00000
38 0.3449 0.00000
39 0.4502 0.00000
40 0.4616 0.00000
41 0.4661 0.00000
42 0.4815 0.00000
43 0.5001 0.00000
44 0.5200 0.00000
45 0.5590 0.00000
46 0.5957 0.00000
47 0.6517 0.00000
48 0.6676 0.00000
49 0.6975 0.00000
50 0.7220 0.00000
51 0.7435 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 -25.4391 1.00000
2 -24.7941 1.00000
3 -24.7366 1.00000
4 -18.8346 1.00000
5 -17.1134 1.00000
6 -16.6900 1.00000
7 -16.4182 1.00000
8 -14.1693 1.00000
9 -12.9216 1.00000
10 -11.8207 1.00000
11 -11.5666 1.00000
12 -11.4407 1.00000
13 -10.8629 1.00000
14 -10.7960 1.00000
15 -10.6691 1.00000
16 -10.4982 1.00000
17 -10.3877 1.00000
18 -10.2364 1.00000
19 -9.6774 1.00000
20 -8.2883 1.00000
21 -7.7207 1.00000
22 -7.4938 1.00000
23 -6.9424 1.00000
24 -6.8156 1.00000
25 -6.7383 1.00000
26 -6.6131 1.00014
27 -6.1956 0.99986
28 -1.6388 -0.00000
29 -0.5236 0.00000
30 -0.1967 0.00000
31 -0.1339 0.00000
32 0.0522 0.00000
33 0.0954 0.00000
34 0.1074 0.00000
35 0.2474 0.00000
36 0.2917 0.00000
37 0.2971 0.00000
38 0.3449 0.00000
39 0.4502 0.00000
40 0.4616 0.00000
41 0.4661 0.00000
42 0.4814 0.00000
43 0.5000 0.00000
44 0.5199 0.00000
45 0.5589 0.00000
46 0.5957 0.00000
47 0.6517 0.00000
48 0.6675 0.00000
49 0.6975 0.00000
50 0.7219 0.00000
51 0.7434 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 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.251 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -0.000 0.002 8.124 -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 -0.000
27.406 38.251 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -0.000 0.002 8.124 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.587 -5.975 -0.622 1.219 -0.115 0.268 -0.515 0.052
-5.975 3.269 0.469 -0.897 0.083 -0.185 0.348 -0.036
-0.622 0.469 5.209 0.575 0.045 -1.631 -0.294 -0.015
1.219 -0.897 0.575 5.349 0.263 -0.293 -1.670 -0.130
-0.115 0.083 0.045 0.263 5.630 -0.015 -0.130 -1.818
0.268 -0.185 -1.631 -0.293 -0.015 0.535 0.128 0.004
-0.515 0.348 -0.294 -1.670 -0.130 0.128 0.543 0.055
0.052 -0.036 -0.015 -0.130 -1.818 0.004 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 1211.11508 2144.03166 1284.70456 33.73119 -219.82251 -238.21873
Hartree 1771.75268 2748.44560 2037.53103 6.06383 -190.62101 -198.70744
E(xc) -215.73875 -215.52531 -215.62654 0.26512 -0.03956 0.00463
Local -3540.22000 -5462.85543 -3894.99383 -38.19527 411.54901 435.03809
n-local -87.73726 -94.05160 -95.49508 -1.59801 -1.70387 -1.93968
augment 13.51189 15.46270 15.62673 0.35525 0.30115 0.46308
Kinetic 843.39705 860.42727 864.47160 -0.84530 0.33511 3.34050
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9751673 -3.1209553 -2.8373785 -0.2231751 -0.0016896 -0.0195488
in kB -0.3972288 -0.4166937 -0.3788320 -0.0297972 -0.0002256 -0.0026101
external PRESSURE = -0.3975848 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.222E+02 0.511E+02 0.122E+02 0.236E+02 -.532E+02 0.940E-02 -.152E+01 0.211E+01 0.123E-02 -.149E-02 0.123E-02
0.162E+02 -.354E+01 0.152E+03 -.171E+02 0.908E+00 -.150E+03 0.813E+00 0.258E+01 -.188E+01 0.145E-02 -.463E-03 -.268E-02
-.671E+02 -.190E+03 0.815E+02 0.673E+02 0.191E+03 -.817E+02 -.156E+00 -.383E+00 0.160E+00 -.256E-03 -.103E-02 -.257E-02
0.908E+02 0.209E+03 -.746E+02 -.929E+02 -.214E+03 0.785E+02 0.206E+01 0.490E+01 -.384E+01 0.301E-02 -.103E-04 -.239E-02
-.236E+03 0.531E+02 0.270E+02 0.242E+03 -.546E+02 -.295E+02 -.605E+01 0.146E+01 0.256E+01 -.127E-02 -.264E-02 0.150E-02
0.222E+03 -.101E+03 -.291E+02 -.228E+03 0.103E+03 0.281E+02 0.613E+01 -.204E+01 0.100E+01 -.366E-02 0.302E-02 0.577E-02
0.166E+02 0.153E+02 0.828E+02 -.181E+02 -.175E+02 -.878E+02 0.151E+01 0.211E+01 0.498E+01 0.439E-03 0.289E-03 0.233E-03
-.144E+02 -.547E+02 0.587E+02 0.151E+02 0.579E+02 -.634E+02 -.676E+00 -.326E+01 0.458E+01 0.113E-04 -.121E-03 -.104E-03
-.293E+02 -.604E+02 -.352E+02 0.309E+02 0.628E+02 0.402E+02 -.160E+01 -.233E+01 -.497E+01 0.380E-04 0.220E-03 0.284E-03
-.328E+02 0.769E+02 -.159E+02 0.367E+02 -.807E+02 0.166E+02 -.397E+01 0.389E+01 -.693E+00 0.152E-02 -.114E-02 0.792E-04
0.332E+02 0.176E+02 -.717E+02 -.346E+02 -.156E+02 0.767E+02 0.137E+01 -.196E+01 -.503E+01 -.211E-03 0.916E-03 0.200E-02
0.652E+02 0.558E+02 0.193E+02 -.697E+02 -.582E+02 -.216E+02 0.453E+01 0.246E+01 0.223E+01 -.124E-02 -.862E-03 -.837E-03
-.494E+02 0.700E+02 -.929E+01 0.507E+02 -.753E+02 0.102E+02 -.131E+01 0.537E+01 -.901E+00 0.536E-04 -.156E-03 0.171E-03
-.448E+02 -.381E+00 0.672E+02 0.449E+02 0.139E+01 -.728E+02 -.132E+00 -.101E+01 0.553E+01 0.558E-04 -.323E-03 -.870E-04
-.778E+02 -.308E+02 -.276E+02 0.817E+02 0.339E+02 0.299E+02 -.394E+01 -.320E+01 -.238E+01 0.213E-03 -.146E-03 0.319E-03
0.774E+02 0.319E+02 -.150E+02 -.810E+02 -.361E+02 0.156E+02 0.356E+01 0.422E+01 -.564E+00 -.902E-03 0.245E-03 0.915E-03
0.441E+02 -.598E+02 -.488E+02 -.455E+02 0.639E+02 0.525E+02 0.145E+01 -.406E+01 -.368E+01 -.521E-03 0.317E-03 0.612E-03
0.454E+02 -.431E+02 0.534E+02 -.459E+02 0.452E+02 -.586E+02 0.511E+00 -.210E+01 0.515E+01 -.681E-03 0.842E-03 -.137E-03
0.722E+02 0.151E+03 0.209E+03 -.743E+02 -.151E+03 -.243E+03 0.209E+01 -.111E+00 0.342E+02 0.753E-02 0.997E-02 -.951E-02
-.139E+03 0.390E+01 -.210E+03 0.133E+03 0.112E+01 0.244E+03 0.571E+01 -.502E+01 -.336E+02 -.768E-03 0.481E-02 0.401E-02
0.260E+02 -.114E+03 -.239E+03 -.790E+01 0.119E+03 0.270E+03 -.182E+02 -.493E+01 -.308E+02 0.434E-02 0.156E-02 0.704E-02
-----------------------------------------------------------------------------------------------
0.622E+01 0.493E+01 0.259E+02 0.142E-13 0.128E-12 0.000E+00 -.624E+01 -.493E+01 -.259E+02 0.104E-01 0.138E-01 0.585E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24336 10.36750 10.26354 -0.058107 -0.106137 0.018195
6.46033 11.37032 8.71504 -0.006573 -0.050122 0.002607
6.96863 12.60899 8.77097 0.026407 0.106115 -0.053099
5.08663 7.92916 10.65537 -0.019728 0.053182 0.002614
8.91270 9.84990 10.48783 0.038711 0.026349 0.086850
3.98315 11.54216 11.11282 -0.000438 -0.043274 0.004753
6.16687 10.96296 7.74247 -0.018654 -0.014898 -0.033499
7.10044 13.24006 7.88625 -0.001147 -0.028488 -0.023036
7.27651 13.05498 9.72116 0.011037 0.040591 0.025637
5.87040 7.16631 10.78967 0.015196 0.006850 -0.020323
4.81634 8.32852 11.64909 0.012926 0.004832 -0.048106
4.19722 7.44932 10.21660 0.058221 0.030312 -0.011171
9.16542 8.79227 10.66355 -0.006315 -0.020425 -0.005805
8.92405 10.04542 9.40490 -0.001379 -0.003587 -0.085514
9.68615 10.47968 10.95659 -0.022070 -0.036345 0.009372
3.27994 10.69874 11.22361 0.001530 0.012264 -0.014343
3.70340 12.32847 11.82733 0.015513 0.013937 0.040581
3.89030 11.94951 10.09190 -0.032779 0.015193 -0.015516
5.53433 8.95820 9.76551 0.002526 -0.040848 0.056146
7.65492 10.15998 11.07983 0.017977 0.002999 0.023898
5.32071 11.13289 11.39695 -0.032854 0.031500 0.039758
-----------------------------------------------------------------------------------
total drift: -0.010230 0.017758 -0.009743
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5191919295 eV
energy without entropy= -116.5309162840 energy(sigma->0) = -116.52310005
d Force = 0.3441577E-03[ 0.892E-05, 0.679E-03] d Energy = 0.3751194E-03-0.310E-04
d Force = 0.1490741E+01[ 0.149E+01, 0.149E+01] d Ewald = 0.1490742E+01-0.184E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9037263E-03 (-0.2597031E-01)
number of electron 53.9999991 magnetization 0.0000001
augmentation part 2.4813778 magnetization 0.0000000
free energy = -0.116520095368E+03 energy without entropy= -0.116531818387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2644519E-03 (-0.4470001E-03)
number of electron 53.9999990 magnetization 0.0000001
augmentation part 2.4819023 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
1.0860
free energy = -0.116520359819E+03 energy without entropy= -0.116532082677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3084966E-04 (-0.1781086E-04)
number of electron 53.9999990 magnetization 0.0000001
augmentation part 2.4816787 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
0.9425 2.2996
free energy = -0.116520328970E+03 energy without entropy= -0.116532048685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2310498E-04 (-0.1145827E-04)
number of electron 53.9999991 magnetization 0.0000001
augmentation part 2.4815345 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
2.2548 1.0866 1.0866
free energy = -0.116520352075E+03 energy without entropy= -0.116532070748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4347312E-06 (-0.2236147E-05)
number of electron 53.9999991 magnetization 0.0000001
augmentation part 2.4815345 magnetization 0.0000000
free energy = -0.116520352509E+03 energy without entropy= -0.116532072140E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4440 3 -58.8615 4 -59.5670 5 -59.5293
6 -59.5148 7 -41.9434 8 -42.0796 9 -42.0425 10 -41.8076
11 -41.8488 12 -41.8321 13 -41.7743 14 -41.8458 15 -41.7577
16 -41.7766 17 -41.7974 18 -41.8108 19 -80.3110 20 -80.2570
21 -80.2240
E-fermi : -6.0293 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 -25.4403 1.00000
2 -24.7944 1.00000
3 -24.7406 1.00000
4 -18.8177 1.00000
5 -17.1119 1.00000
6 -16.6882 1.00000
7 -16.4167 1.00000
8 -14.1676 1.00000
9 -12.9202 1.00000
10 -11.8234 1.00000
11 -11.5648 1.00000
12 -11.4360 1.00000
13 -10.8616 1.00000
14 -10.7924 1.00000
15 -10.6689 1.00000
16 -10.4962 1.00000
17 -10.3887 1.00000
18 -10.2339 1.00000
19 -9.6684 1.00000
20 -8.2904 1.00000
21 -7.7228 1.00000
22 -7.4941 1.00000
23 -6.9321 1.00000
24 -6.8160 1.00000
25 -6.7381 1.00000
26 -6.6167 1.00013
27 -6.1975 0.99986
28 -1.6446 -0.00000
29 -0.5237 0.00000
30 -0.1953 0.00000
31 -0.1313 0.00000
32 0.0503 0.00000
33 0.0976 0.00000
34 0.1075 0.00000
35 0.2474 0.00000
36 0.2912 0.00000
37 0.2927 0.00000
38 0.3454 0.00000
39 0.4527 0.00000
40 0.4625 0.00000
41 0.4653 0.00000
42 0.4814 0.00000
43 0.5011 0.00000
44 0.5201 0.00000
45 0.5505 0.00000
46 0.5928 0.00000
47 0.6462 0.00000
48 0.6654 0.00000
49 0.6954 0.00000
50 0.7183 0.00000
51 0.7356 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 -25.4403 1.00000
2 -24.7944 1.00000
3 -24.7406 1.00000
4 -18.8177 1.00000
5 -17.1119 1.00000
6 -16.6882 1.00000
7 -16.4167 1.00000
8 -14.1676 1.00000
9 -12.9202 1.00000
10 -11.8234 1.00000
11 -11.5648 1.00000
12 -11.4360 1.00000
13 -10.8616 1.00000
14 -10.7924 1.00000
15 -10.6689 1.00000
16 -10.4962 1.00000
17 -10.3887 1.00000
18 -10.2339 1.00000
19 -9.6684 1.00000
20 -8.2904 1.00000
21 -7.7228 1.00000
22 -7.4941 1.00000
23 -6.9321 1.00000
24 -6.8160 1.00000
25 -6.7381 1.00000
26 -6.6167 1.00013
27 -6.1975 0.99986
28 -1.6446 -0.00000
29 -0.5237 0.00000
30 -0.1953 0.00000
31 -0.1313 0.00000
32 0.0503 0.00000
33 0.0976 0.00000
34 0.1075 0.00000
35 0.2474 0.00000
36 0.2911 0.00000
37 0.2926 0.00000
38 0.3454 0.00000
39 0.4527 0.00000
40 0.4624 0.00000
41 0.4653 0.00000
42 0.4814 0.00000
43 0.5011 0.00000
44 0.5200 0.00000
45 0.5504 0.00000
46 0.5927 0.00000
47 0.6462 0.00000
48 0.6653 0.00000
49 0.6953 0.00000
50 0.7183 0.00000
51 0.7355 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 -0.000
27.406 38.252 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -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 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.580 -5.971 -0.633 1.214 -0.118 0.272 -0.512 0.053
-5.971 3.267 0.474 -0.894 0.085 -0.187 0.346 -0.036
-0.633 0.474 5.209 0.585 0.049 -1.631 -0.298 -0.016
1.214 -0.894 0.585 5.345 0.264 -0.297 -1.668 -0.130
-0.118 0.085 0.049 0.264 5.624 -0.017 -0.130 -1.815
0.272 -0.187 -1.631 -0.297 -0.017 0.535 0.130 0.005
-0.512 0.346 -0.298 -1.668 -0.130 0.130 0.543 0.055
0.053 -0.036 -0.016 -0.130 -1.815 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 1209.47760 2142.55324 1285.62201 33.19783 -218.15456 -238.07003
Hartree 1770.41295 2747.01588 2038.15802 5.60334 -189.55336 -198.55951
E(xc) -215.70994 -215.49494 -215.59490 0.26453 -0.03906 0.00409
Local -3537.25903 -5459.97979 -3896.54867 -37.22780 408.86997 434.73119
n-local -87.69843 -94.01014 -95.46715 -1.60044 -1.67099 -1.93585
augment 13.51522 15.46418 15.63158 0.35647 0.29546 0.46245
Kinetic 843.25055 860.24364 864.27259 -0.82411 0.22995 3.33177
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0669368 -3.2637801 -2.9823811 -0.2301871 -0.0225888 -0.0359006
in kB -0.4094814 -0.4357629 -0.3981920 -0.0307334 -0.0030159 -0.0047933
external PRESSURE = -0.4144787 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.225E+02 0.509E+02 0.121E+02 0.239E+02 -.530E+02 0.262E-01 -.146E+01 0.212E+01 -.145E-02 -.379E-02 0.225E-02
0.159E+02 -.363E+01 0.152E+03 -.167E+02 0.107E+01 -.150E+03 0.802E+00 0.263E+01 -.188E+01 -.102E-02 -.347E-02 -.153E-02
-.667E+02 -.190E+03 0.815E+02 0.668E+02 0.190E+03 -.817E+02 -.159E+00 -.440E+00 0.155E+00 0.782E-03 0.297E-02 -.223E-02
0.908E+02 0.209E+03 -.745E+02 -.929E+02 -.214E+03 0.783E+02 0.207E+01 0.489E+01 -.383E+01 0.209E-03 0.115E-03 -.793E-03
-.236E+03 0.533E+02 0.269E+02 0.242E+03 -.547E+02 -.294E+02 -.606E+01 0.147E+01 0.253E+01 0.123E-03 -.239E-02 0.338E-02
0.221E+03 -.100E+03 -.291E+02 -.228E+03 0.102E+03 0.281E+02 0.613E+01 -.203E+01 0.100E+01 -.268E-02 -.729E-03 0.422E-02
0.166E+02 0.154E+02 0.827E+02 -.181E+02 -.175E+02 -.877E+02 0.152E+01 0.212E+01 0.497E+01 -.250E-03 -.504E-03 -.456E-03
-.144E+02 -.545E+02 0.589E+02 0.151E+02 0.577E+02 -.635E+02 -.684E+00 -.325E+01 0.460E+01 0.838E-04 0.424E-03 -.218E-03
-.292E+02 -.604E+02 -.351E+02 0.308E+02 0.628E+02 0.401E+02 -.160E+01 -.233E+01 -.497E+01 0.202E-03 0.536E-03 0.704E-03
-.327E+02 0.768E+02 -.159E+02 0.367E+02 -.807E+02 0.166E+02 -.395E+01 0.387E+01 -.695E+00 0.509E-04 -.115E-03 0.659E-04
0.333E+02 0.177E+02 -.717E+02 -.347E+02 -.157E+02 0.767E+02 0.138E+01 -.195E+01 -.503E+01 -.956E-04 0.201E-03 0.399E-03
0.652E+02 0.559E+02 0.194E+02 -.696E+02 -.583E+02 -.216E+02 0.452E+01 0.246E+01 0.223E+01 -.153E-03 0.412E-05 0.304E-04
-.492E+02 0.700E+02 -.932E+01 0.505E+02 -.754E+02 0.102E+02 -.128E+01 0.537E+01 -.900E+00 0.819E-04 -.486E-03 0.391E-03
-.448E+02 -.316E+00 0.671E+02 0.449E+02 0.131E+01 -.727E+02 -.139E+00 -.100E+01 0.551E+01 0.113E-03 -.369E-03 -.269E-03
-.778E+02 -.307E+02 -.276E+02 0.817E+02 0.338E+02 0.300E+02 -.394E+01 -.320E+01 -.239E+01 0.273E-03 -.111E-03 0.507E-03
0.773E+02 0.320E+02 -.151E+02 -.809E+02 -.362E+02 0.156E+02 0.356E+01 0.423E+01 -.566E+00 -.413E-03 -.324E-03 0.482E-03
0.440E+02 -.596E+02 -.489E+02 -.454E+02 0.637E+02 0.526E+02 0.144E+01 -.405E+01 -.369E+01 -.378E-03 -.107E-03 0.388E-03
0.454E+02 -.431E+02 0.533E+02 -.460E+02 0.452E+02 -.584E+02 0.526E+00 -.211E+01 0.513E+01 -.581E-03 0.102E-04 -.375E-04
0.720E+02 0.151E+03 0.209E+03 -.740E+02 -.151E+03 -.243E+03 0.203E+01 -.144E+00 0.342E+02 0.890E-03 -.790E-03 0.867E-03
-.139E+03 0.321E+01 -.210E+03 0.133E+03 0.194E+01 0.244E+03 0.569E+01 -.514E+01 -.336E+02 -.115E-02 -.754E-04 0.552E-02
0.259E+02 -.114E+03 -.238E+03 -.777E+01 0.119E+03 0.269E+03 -.182E+02 -.498E+01 -.308E+02 -.207E-02 -.495E-03 0.757E-02
-----------------------------------------------------------------------------------------------
0.632E+01 0.507E+01 0.258E+02 0.000E+00 0.142E-13 -.114E-12 -.633E+01 -.503E+01 -.258E+02 -.742E-02 -.949E-02 0.212E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24290 10.36839 10.26437 -0.030251 -0.071000 0.001273
6.46083 11.36888 8.71297 0.024623 0.063522 0.025304
6.96827 12.61057 8.76787 -0.019068 -0.039918 -0.055821
5.08792 7.93014 10.65288 -0.015774 0.013701 0.021000
8.91321 9.84924 10.48991 0.018629 0.015554 0.049334
3.98189 11.54244 11.11560 -0.002718 -0.025765 0.011305
6.16681 10.96040 7.74059 -0.009473 -0.009934 -0.020163
7.10123 13.23827 7.88162 -0.001626 -0.012600 -0.030189
7.27539 13.05677 9.71797 0.011447 0.045730 0.025292
5.87252 7.16676 10.78795 -0.004944 0.027895 -0.024187
4.81619 8.32838 11.64710 0.015120 0.001779 -0.057291
4.19909 7.44917 10.21305 0.067025 0.036801 -0.007190
9.16225 8.79039 10.66576 -0.004004 -0.008483 -0.005510
8.92617 10.04400 9.40549 -0.002052 -0.005972 -0.043145
9.68704 10.47718 10.95989 -0.016300 -0.035076 0.008540
3.27948 10.69835 11.22672 0.004307 0.012541 -0.017080
3.70302 12.32735 11.83273 0.015303 0.004330 0.028273
3.88611 11.95238 10.09521 -0.023117 0.002941 0.004177
5.53576 8.95953 9.76458 -0.002828 -0.044489 0.051358
7.65523 10.16245 11.08061 0.012490 0.004039 0.016003
5.32051 11.13431 11.39812 -0.036791 0.024404 0.018719
-----------------------------------------------------------------------------------
total drift: -0.008934 0.022432 -0.012176
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5203525094 eV
energy without entropy= -116.5320721397 energy(sigma->0) = -116.52425905
d Force = 0.1142629E-02[ 0.799E-03, 0.149E-02] d Energy = 0.1160580E-02-0.180E-04
d Force = 0.2198434E+01[ 0.220E+01, 0.219E+01] d Ewald = 0.2198435E+01-0.185E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001161 1 .order -0.001143 -0.001486 -0.000799
(g-gl).g = 0.394E-02 g.g = 0.402E-02 gl.gl = 0.376E-02
g(Force) = 0.402E-02 g(Stress)= 0.000E+00 ortho = 0.243E-04
gamma = 1.04848
trial = 0.36731
opt step = 0.79446 (harmonic = 0.79446) maximal distance =0.01166751
next E = -116.520799 (d E = -0.00161)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1286645E-03 (-0.3507239E-01)
number of electron 53.9999987 magnetization 0.0000001
augmentation part 2.4804511 magnetization 0.0000000
free energy = -0.116520480739E+03 energy without entropy= -0.116532198660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3530389E-03 (-0.5995950E-03)
number of electron 53.9999987 magnetization 0.0000001
augmentation part 2.4810387 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
1.0959
free energy = -0.116520833778E+03 energy without entropy= -0.116532551396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4448625E-04 (-0.2435788E-04)
number of electron 53.9999987 magnetization 0.0000001
augmentation part 2.4807810 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
0.9425 2.2957
free energy = -0.116520789292E+03 energy without entropy= -0.116532503474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2746201E-04 (-0.1499869E-04)
number of electron 53.9999987 magnetization 0.0000001
augmentation part 2.4806234 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
2.2520 1.0978 1.0978
free energy = -0.116520816754E+03 energy without entropy= -0.116532529907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2346283E-06 (-0.3139200E-05)
number of electron 53.9999987 magnetization 0.0000001
augmentation part 2.4806234 magnetization 0.0000000
free energy = -0.116520816988E+03 energy without entropy= -0.116532531170E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4451 3 -58.8606 4 -59.5717 5 -59.5307
6 -59.5198 7 -41.9374 8 -42.0841 9 -42.0449 10 -41.7985
11 -41.8477 12 -41.8290 13 -41.7703 14 -41.8313 15 -41.7615
16 -41.7801 17 -41.7942 18 -41.8072 19 -80.3197 20 -80.2543
21 -80.2291
E-fermi : -6.0315 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 -25.4420 1.00000
2 -24.7960 1.00000
3 -24.7440 1.00000
4 -18.7978 1.00000
5 -17.1103 1.00000
6 -16.6871 1.00000
7 -16.4148 1.00000
8 -14.1655 1.00000
9 -12.9187 1.00000
10 -11.8270 1.00000
11 -11.5628 1.00000
12 -11.4305 1.00000
13 -10.8605 1.00000
14 -10.7888 1.00000
15 -10.6685 1.00000
16 -10.4941 1.00000
17 -10.3905 1.00000
18 -10.2309 1.00000
19 -9.6578 1.00000
20 -8.2929 1.00000
21 -7.7256 1.00000
22 -7.4945 1.00000
23 -6.9201 1.00000
24 -6.8167 1.00000
25 -6.7376 1.00000
26 -6.6208 1.00013
27 -6.1997 0.99987
28 -1.6513 -0.00000
29 -0.5249 0.00000
30 -0.1935 0.00000
31 -0.1297 0.00000
32 0.0485 0.00000
33 0.0974 0.00000
34 0.1071 0.00000
35 0.2470 0.00000
36 0.2851 0.00000
37 0.2913 0.00000
38 0.3468 0.00000
39 0.4527 0.00000
40 0.4630 0.00000
41 0.4641 0.00000
42 0.4804 0.00000
43 0.5002 0.00000
44 0.5178 0.00000
45 0.5441 0.00000
46 0.5889 0.00000
47 0.6410 0.00000
48 0.6613 0.00000
49 0.6917 0.00000
50 0.7136 0.00000
51 0.7305 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 -25.4420 1.00000
2 -24.7960 1.00000
3 -24.7440 1.00000
4 -18.7978 1.00000
5 -17.1103 1.00000
6 -16.6871 1.00000
7 -16.4148 1.00000
8 -14.1655 1.00000
9 -12.9187 1.00000
10 -11.8270 1.00000
11 -11.5628 1.00000
12 -11.4305 1.00000
13 -10.8605 1.00000
14 -10.7888 1.00000
15 -10.6685 1.00000
16 -10.4941 1.00000
17 -10.3905 1.00000
18 -10.2309 1.00000
19 -9.6578 1.00000
20 -8.2929 1.00000
21 -7.7256 1.00000
22 -7.4945 1.00000
23 -6.9201 1.00000
24 -6.8167 1.00000
25 -6.7376 1.00000
26 -6.6208 1.00013
27 -6.1997 0.99987
28 -1.6513 -0.00000
29 -0.5249 0.00000
30 -0.1935 0.00000
31 -0.1297 0.00000
32 0.0485 0.00000
33 0.0974 0.00000
34 0.1071 0.00000
35 0.2470 0.00000
36 0.2851 0.00000
37 0.2914 0.00000
38 0.3468 0.00000
39 0.4527 0.00000
40 0.4630 0.00000
41 0.4641 0.00000
42 0.4804 0.00000
43 0.5001 0.00000
44 0.5178 0.00000
45 0.5441 0.00000
46 0.5889 0.00000
47 0.6410 0.00000
48 0.6613 0.00000
49 0.6917 0.00000
50 0.7136 0.00000
51 0.7305 0.00000
52 0.7888 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.013 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 -0.013 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 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.007 0.011 -0.000 -0.013 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 -0.013 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
11.569 -5.965 -0.645 1.207 -0.121 0.276 -0.509 0.055
-5.965 3.264 0.481 -0.889 0.087 -0.189 0.344 -0.037
-0.645 0.481 5.208 0.597 0.054 -1.631 -0.302 -0.018
1.207 -0.889 0.597 5.340 0.266 -0.301 -1.667 -0.130
-0.121 0.087 0.054 0.266 5.616 -0.018 -0.131 -1.812
0.276 -0.189 -1.631 -0.301 -0.018 0.535 0.131 0.006
-0.509 0.344 -0.302 -1.667 -0.131 0.131 0.542 0.055
0.055 -0.037 -0.018 -0.130 -1.812 0.006 0.055 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 1207.56921 2140.83278 1286.68492 32.58052 -216.21529 -237.89600
Hartree 1768.84573 2745.35218 2038.87741 5.07646 -188.31358 -198.38615
E(xc) -215.67641 -215.45963 -215.55813 0.26382 -0.03846 0.00347
Local -3533.80491 -5456.63459 -3898.34747 -36.11363 405.75802 434.37215
n-local -87.64949 -93.96086 -95.42683 -1.60192 -1.62824 -1.92916
augment 13.51855 15.46517 15.63669 0.35783 0.28897 0.46175
Kinetic 843.07540 860.02426 864.03630 -0.80085 0.10867 3.32168
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1777816 -3.4365375 -3.1529520 -0.2377864 -0.0399006 -0.0522614
in kB -0.4242808 -0.4588285 -0.4209657 -0.0317480 -0.0053273 -0.0069777
external PRESSURE = -0.4346917 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.229E+02 0.505E+02 0.119E+02 0.243E+02 -.527E+02 0.461E-01 -.138E+01 0.214E+01 -.178E-02 -.409E-02 0.252E-02
0.156E+02 -.374E+01 0.152E+03 -.163E+02 0.126E+01 -.150E+03 0.788E+00 0.268E+01 -.187E+01 -.117E-02 -.350E-02 -.133E-02
-.662E+02 -.190E+03 0.815E+02 0.663E+02 0.190E+03 -.817E+02 -.162E+00 -.506E+00 0.148E+00 0.378E-03 0.233E-02 -.231E-02
0.909E+02 0.210E+03 -.743E+02 -.929E+02 -.214E+03 0.782E+02 0.208E+01 0.488E+01 -.381E+01 -.367E-03 -.748E-03 -.191E-03
-.236E+03 0.535E+02 0.268E+02 0.242E+03 -.549E+02 -.293E+02 -.608E+01 0.147E+01 0.250E+01 -.243E-03 -.284E-02 0.368E-02
0.221E+03 -.100E+03 -.292E+02 -.227E+03 0.102E+03 0.282E+02 0.613E+01 -.201E+01 0.998E+00 -.274E-02 -.144E-02 0.432E-02
0.166E+02 0.154E+02 0.826E+02 -.181E+02 -.176E+02 -.876E+02 0.152E+01 0.212E+01 0.497E+01 -.298E-03 -.532E-03 -.335E-03
-.145E+02 -.543E+02 0.590E+02 0.152E+02 0.575E+02 -.637E+02 -.693E+00 -.323E+01 0.462E+01 0.239E-04 0.320E-03 -.119E-03
-.291E+02 -.604E+02 -.351E+02 0.307E+02 0.627E+02 0.401E+02 -.160E+01 -.233E+01 -.498E+01 0.119E-03 0.401E-03 0.658E-03
-.327E+02 0.768E+02 -.159E+02 0.366E+02 -.806E+02 0.166E+02 -.394E+01 0.386E+01 -.696E+00 -.782E-04 -.170E-03 0.104E-03
0.334E+02 0.178E+02 -.716E+02 -.347E+02 -.158E+02 0.766E+02 0.139E+01 -.194E+01 -.502E+01 -.149E-03 0.115E-03 0.414E-03
0.651E+02 0.559E+02 0.195E+02 -.695E+02 -.583E+02 -.217E+02 0.451E+01 0.246E+01 0.223E+01 -.204E-03 -.623E-04 0.859E-04
-.490E+02 0.701E+02 -.936E+01 0.502E+02 -.755E+02 0.103E+02 -.126E+01 0.537E+01 -.899E+00 -.145E-04 -.564E-03 0.419E-03
-.448E+02 -.240E+00 0.670E+02 0.450E+02 0.122E+01 -.725E+02 -.147E+00 -.990E+00 0.549E+01 0.164E-04 -.461E-03 -.259E-03
-.778E+02 -.305E+02 -.277E+02 0.818E+02 0.337E+02 0.302E+02 -.395E+01 -.319E+01 -.240E+01 0.232E-03 -.158E-03 0.556E-03
0.773E+02 0.320E+02 -.151E+02 -.808E+02 -.363E+02 0.157E+02 0.355E+01 0.423E+01 -.569E+00 -.366E-03 -.486E-03 0.441E-03
0.439E+02 -.595E+02 -.491E+02 -.453E+02 0.635E+02 0.528E+02 0.143E+01 -.403E+01 -.370E+01 -.368E-03 -.272E-03 0.322E-03
0.455E+02 -.432E+02 0.531E+02 -.461E+02 0.453E+02 -.582E+02 0.543E+00 -.211E+01 0.511E+01 -.589E-03 -.165E-03 -.373E-04
0.718E+02 0.151E+03 0.209E+03 -.738E+02 -.150E+03 -.243E+03 0.197E+01 -.187E+00 0.343E+02 0.522E-03 -.143E-02 0.163E-02
-.139E+03 0.240E+01 -.210E+03 0.133E+03 0.289E+01 0.243E+03 0.567E+01 -.528E+01 -.335E+02 -.185E-02 -.406E-03 0.595E-02
0.258E+02 -.114E+03 -.238E+03 -.762E+01 0.119E+03 0.269E+03 -.182E+02 -.505E+01 -.308E+02 -.248E-02 -.139E-02 0.781E-02
-----------------------------------------------------------------------------------------------
0.643E+01 0.521E+01 0.257E+02 0.142E-13 -.426E-13 0.000E+00 -.643E+01 -.517E+01 -.258E+02 -.114E-01 -.156E-01 0.243E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24237 10.36942 10.26534 0.004062 -0.031640 -0.021626
6.46141 11.36721 8.71056 0.058342 0.190251 0.052123
6.96784 12.61241 8.76426 -0.070428 -0.206835 -0.060398
5.08942 7.93128 10.64999 -0.012127 -0.032424 0.041861
8.91381 9.84846 10.49232 -0.004771 0.001647 0.006671
3.98043 11.54278 11.11884 -0.003178 -0.003287 0.015997
6.16674 10.95742 7.73839 0.000650 -0.004327 -0.005537
7.10215 13.23619 7.87623 -0.002021 0.006316 -0.038623
7.27409 13.05885 9.71427 0.012135 0.052500 0.025728
5.87498 7.16728 10.78595 -0.029314 0.053321 -0.028467
4.81601 8.32821 11.64478 0.018012 -0.002115 -0.069163
4.20126 7.44900 10.20893 0.078268 0.045527 -0.001368
9.15855 8.78820 10.66833 -0.001236 0.005936 -0.005069
8.92863 10.04233 9.40618 -0.002846 -0.008156 0.005514
9.68807 10.47427 10.96374 -0.009566 -0.033252 0.007799
3.27895 10.69788 11.23032 0.007484 0.012976 -0.020244
3.70257 12.32605 11.83900 0.015141 -0.006561 0.013910
3.88123 11.95572 10.09907 -0.011794 -0.011413 0.027530
5.53742 8.96108 9.76348 -0.010354 -0.051153 0.049186
7.65560 10.16532 11.08152 0.006262 0.005395 0.009042
5.32028 11.13595 11.39948 -0.042720 0.017295 -0.004865
-----------------------------------------------------------------------------------
total drift: -0.006535 0.021504 -0.017221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5208169885 eV
energy without entropy= -116.5325311703 energy(sigma->0) = -116.52472172
d Force = 0.4615200E-03[-0.617E-05, 0.929E-03] d Energy = 0.4644790E-03-0.296E-05
d Force = 0.2565958E+01[ 0.257E+01, 0.256E+01] d Ewald = 0.2565961E+01-0.295E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6521274E-03 (-0.1301549E-01)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4805241 magnetization 0.0000000
free energy = -0.116521468881E+03 energy without entropy= -0.116533190341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1380769E-03 (-0.2224863E-03)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4808198 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
1.1461
free energy = -0.116521606958E+03 energy without entropy= -0.116533328314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1321718E-04 (-0.8299004E-05)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4806747 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
0.9482 2.3564
free energy = -0.116521593741E+03 energy without entropy= -0.116533313033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9128166E-05 (-0.4745500E-05)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4806747 magnetization 0.0000000
free energy = -0.116521602869E+03 energy without entropy= -0.116533321127E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4429 3 -58.8575 4 -59.5715 5 -59.5327
6 -59.5217 7 -41.9239 8 -42.0771 9 -42.0307 10 -41.7986
11 -41.8540 12 -41.8333 13 -41.7681 14 -41.8236 15 -41.7652
16 -41.7824 17 -41.7912 18 -41.8050 19 -80.3222 20 -80.2530
21 -80.2317
E-fermi : -6.0328 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 -25.4432 1.00000
2 -24.7981 1.00000
3 -24.7461 1.00000
4 -18.7986 1.00000
5 -17.1104 1.00000
6 -16.6892 1.00000
7 -16.4136 1.00000
8 -14.1553 1.00000
9 -12.9172 1.00000
10 -11.8298 1.00000
11 -11.5627 1.00000
12 -11.4261 1.00000
13 -10.8625 1.00000
14 -10.7897 1.00000
15 -10.6689 1.00000
16 -10.4945 1.00000
17 -10.3939 1.00000
18 -10.2299 1.00000
19 -9.6559 1.00000
20 -8.2867 1.00000
21 -7.7255 1.00000
22 -7.4955 1.00000
23 -6.9214 1.00000
24 -6.8146 1.00000
25 -6.7371 1.00000
26 -6.6209 1.00013
27 -6.2011 0.99987
28 -1.6413 -0.00000
29 -0.5259 0.00000
30 -0.1928 0.00000
31 -0.1290 0.00000
32 0.0486 0.00000
33 0.0976 0.00000
34 0.1064 0.00000
35 0.2473 0.00000
36 0.2838 0.00000
37 0.2905 0.00000
38 0.3474 0.00000
39 0.4532 0.00000
40 0.4628 0.00000
41 0.4652 0.00000
42 0.4800 0.00000
43 0.4995 0.00000
44 0.5172 0.00000
45 0.5435 0.00000
46 0.5879 0.00000
47 0.6399 0.00000
48 0.6603 0.00000
49 0.6919 0.00000
50 0.7134 0.00000
51 0.7291 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 -25.4432 1.00000
2 -24.7981 1.00000
3 -24.7461 1.00000
4 -18.7986 1.00000
5 -17.1104 1.00000
6 -16.6892 1.00000
7 -16.4136 1.00000
8 -14.1553 1.00000
9 -12.9172 1.00000
10 -11.8298 1.00000
11 -11.5627 1.00000
12 -11.4261 1.00000
13 -10.8625 1.00000
14 -10.7897 1.00000
15 -10.6689 1.00000
16 -10.4945 1.00000
17 -10.3939 1.00000
18 -10.2299 1.00000
19 -9.6559 1.00000
20 -8.2867 1.00000
21 -7.7255 1.00000
22 -7.4955 1.00000
23 -6.9214 1.00000
24 -6.8146 1.00000
25 -6.7371 1.00000
26 -6.6209 1.00013
27 -6.2011 0.99987
28 -1.6413 -0.00000
29 -0.5259 0.00000
30 -0.1928 0.00000
31 -0.1290 0.00000
32 0.0486 0.00000
33 0.0976 0.00000
34 0.1064 0.00000
35 0.2473 0.00000
36 0.2838 0.00000
37 0.2905 0.00000
38 0.3474 0.00000
39 0.4532 0.00000
40 0.4628 0.00000
41 0.4652 0.00000
42 0.4800 0.00000
43 0.4995 0.00000
44 0.5172 0.00000
45 0.5435 0.00000
46 0.5879 0.00000
47 0.6399 0.00000
48 0.6603 0.00000
49 0.6919 0.00000
50 0.7133 0.00000
51 0.7291 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
19.638 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.252 -0.007 0.011 -0.000 -0.013 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 -0.013 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 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.252 -0.007 0.011 -0.000 -0.013 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 -0.013 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
11.556 -5.957 -0.655 1.201 -0.122 0.280 -0.506 0.055
-5.957 3.260 0.487 -0.885 0.087 -0.192 0.343 -0.037
-0.655 0.487 5.207 0.603 0.059 -1.631 -0.304 -0.020
1.201 -0.885 0.603 5.331 0.268 -0.303 -1.664 -0.131
-0.122 0.087 0.059 0.268 5.609 -0.021 -0.132 -1.810
0.280 -0.192 -1.631 -0.303 -0.021 0.535 0.132 0.006
-0.506 0.343 -0.304 -1.664 -0.132 0.132 0.541 0.056
0.055 -0.037 -0.020 -0.131 -1.810 0.006 0.056 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 1206.62304 2140.43340 1286.87752 32.43054 -215.23621 -237.90054
Hartree 1768.03817 2744.51919 2039.33998 4.73592 -187.70907 -198.37209
E(xc) -215.66897 -215.45042 -215.54884 0.26374 -0.03757 0.00299
Local -3532.05511 -5455.27856 -3899.12417 -35.56420 404.22353 434.35240
n-local -87.64967 -93.94690 -95.42915 -1.59522 -1.61273 -1.92099
augment 13.51766 15.46162 15.63890 0.35752 0.28490 0.46118
Kinetic 843.05468 859.94548 863.98229 -0.80475 0.02653 3.31250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1960516 -3.3720486 -3.3193107 -0.1764546 -0.0606163 -0.0645669
in kB -0.4267201 -0.4502183 -0.4431770 -0.0235593 -0.0080932 -0.0086206
external PRESSURE = -0.4400385 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.231E+02 0.504E+02 0.118E+02 0.244E+02 -.526E+02 0.483E-01 -.133E+01 0.215E+01 -.194E-02 -.809E-02 -.952E-04
0.156E+02 -.340E+01 0.152E+03 -.163E+02 0.856E+00 -.150E+03 0.755E+00 0.264E+01 -.188E+01 0.976E-03 -.177E-02 -.446E-02
-.661E+02 -.190E+03 0.816E+02 0.662E+02 0.190E+03 -.818E+02 -.136E+00 -.475E+00 0.165E+00 -.180E-02 -.434E-02 -.640E-02
0.909E+02 0.210E+03 -.743E+02 -.930E+02 -.215E+03 0.781E+02 0.209E+01 0.489E+01 -.381E+01 0.182E-02 0.244E-02 -.511E-02
-.236E+03 0.536E+02 0.267E+02 0.242E+03 -.550E+02 -.292E+02 -.609E+01 0.147E+01 0.248E+01 0.256E-03 -.347E-02 0.502E-02
0.221E+03 -.100E+03 -.292E+02 -.227E+03 0.102E+03 0.282E+02 0.613E+01 -.200E+01 0.990E+00 -.438E-02 -.139E-02 0.563E-02
0.166E+02 0.155E+02 0.825E+02 -.181E+02 -.176E+02 -.874E+02 0.152E+01 0.212E+01 0.494E+01 0.135E-03 -.307E-03 -.244E-03
-.145E+02 -.542E+02 0.590E+02 0.152E+02 0.574E+02 -.637E+02 -.699E+00 -.322E+01 0.462E+01 -.194E-03 -.411E-03 -.945E-03
-.291E+02 -.604E+02 -.350E+02 0.307E+02 0.627E+02 0.399E+02 -.159E+01 -.233E+01 -.496E+01 0.133E-03 0.112E-03 0.587E-03
-.327E+02 0.767E+02 -.159E+02 0.366E+02 -.806E+02 0.165E+02 -.394E+01 0.386E+01 -.695E+00 -.712E-03 0.103E-02 -.707E-03
0.334E+02 0.178E+02 -.716E+02 -.348E+02 -.158E+02 0.766E+02 0.139E+01 -.194E+01 -.503E+01 0.348E-03 -.195E-03 -.117E-02
0.650E+02 0.559E+02 0.196E+02 -.695E+02 -.584E+02 -.218E+02 0.451E+01 0.247E+01 0.224E+01 0.114E-02 0.792E-03 -.589E-04
-.489E+02 0.701E+02 -.938E+01 0.501E+02 -.755E+02 0.103E+02 -.124E+01 0.537E+01 -.898E+00 0.425E-04 -.105E-02 0.714E-03
-.449E+02 -.188E+00 0.669E+02 0.450E+02 0.116E+01 -.724E+02 -.152E+00 -.982E+00 0.548E+01 -.455E-04 -.549E-03 -.774E-03
-.778E+02 -.304E+02 -.278E+02 0.818E+02 0.336E+02 0.302E+02 -.396E+01 -.319E+01 -.241E+01 0.468E-03 -.223E-03 0.101E-02
0.772E+02 0.321E+02 -.151E+02 -.808E+02 -.363E+02 0.157E+02 0.355E+01 0.423E+01 -.570E+00 -.634E-03 -.677E-03 0.700E-03
0.439E+02 -.594E+02 -.492E+02 -.453E+02 0.634E+02 0.529E+02 0.143E+01 -.402E+01 -.371E+01 -.564E-03 -.336E-03 0.674E-03
0.456E+02 -.432E+02 0.530E+02 -.461E+02 0.453E+02 -.581E+02 0.553E+00 -.212E+01 0.510E+01 -.875E-03 -.741E-04 -.171E-03
0.717E+02 0.150E+03 0.209E+03 -.736E+02 -.150E+03 -.243E+03 0.193E+01 -.198E+00 0.343E+02 -.420E-03 -.958E-02 0.995E-03
-.139E+03 0.188E+01 -.210E+03 0.133E+03 0.350E+01 0.243E+03 0.565E+01 -.539E+01 -.335E+02 -.635E-03 0.275E-03 0.875E-02
0.256E+02 -.114E+03 -.238E+03 -.740E+01 0.119E+03 0.268E+03 -.183E+02 -.510E+01 -.307E+02 -.472E-02 0.119E-03 0.111E-01
-----------------------------------------------------------------------------------------------
0.651E+01 0.528E+01 0.257E+02 -.284E-13 0.284E-13 0.000E+00 -.651E+01 -.524E+01 -.257E+02 -.116E-01 -.277E-01 0.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24207 10.36981 10.26576 0.019101 0.001526 -0.026912
6.46219 11.36763 8.70949 0.006705 0.095626 0.035004
6.96705 12.61197 8.76162 -0.021473 -0.113292 -0.029585
5.09024 7.93173 10.64856 -0.000628 -0.046554 0.043383
8.91413 9.84801 10.49383 -0.019724 -0.007991 -0.021512
3.97953 11.54295 11.12091 -0.005797 0.014308 0.017284
6.16670 10.95559 7.73703 0.014672 0.011324 0.030120
7.10269 13.23498 7.87268 -0.006680 -0.000540 -0.026279
7.27340 13.06051 9.71223 -0.000077 0.035256 -0.011725
5.87625 7.16800 10.78453 -0.032148 0.054216 -0.025899
4.81604 8.32810 11.64286 0.013626 0.000546 -0.055159
4.20317 7.44924 10.20643 0.067122 0.039774 -0.003474
9.15630 8.78693 10.66985 0.000410 0.013619 -0.005101
8.93009 10.04127 9.40664 -0.003025 -0.008288 0.033798
9.68862 10.47227 10.96612 -0.001989 -0.028036 0.008568
3.27869 10.69770 11.23235 0.005298 0.009714 -0.020814
3.70241 12.32521 11.84289 0.013154 -0.011678 0.005596
3.87820 11.95765 10.10161 -0.005639 -0.017162 0.037671
5.53835 8.96163 9.76319 -0.011972 -0.042278 0.041023
7.65587 10.16709 11.08214 -0.002723 -0.000168 0.000663
5.31982 11.13708 11.40026 -0.028212 0.000079 -0.026649
-----------------------------------------------------------------------------------
total drift: -0.008531 0.013682 -0.014590
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5216028691 eV
energy without entropy= -116.5333211270 energy(sigma->0) = -116.52550896
d Force = 0.7646698E-03[ 0.538E-03, 0.992E-03] d Energy = 0.7858806E-03-0.212E-04
d Force = 0.1152917E+01[ 0.115E+01, 0.115E+01] d Ewald = 0.1152918E+01-0.440E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000786 1 .order -0.000765 -0.000992 -0.000538
(g-gl).g = 0.666E-02 g.g = 0.639E-02 gl.gl = 0.402E-02
g(Force) = 0.639E-02 g(Stress)= 0.000E+00 ortho =-0.145E-04
gamma = 1.65712
trial = 0.15576
opt step = 0.34030 (harmonic = 0.34030) maximal distance =0.00851011
next E = -116.521900 (d E = -0.00108)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2189119E-03 (-0.1835605E-01)
number of electron 53.9999981 magnetization 0.0000000
augmentation part 2.4803310 magnetization 0.0000001
free energy = -0.116521812653E+03 energy without entropy= -0.116533540828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1979796E-03 (-0.3167838E-03)
number of electron 53.9999981 magnetization 0.0000000
augmentation part 2.4807338 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
free energy = -0.116522010632E+03 energy without entropy= -0.116533739179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2008199E-04 (-0.1145249E-04)
number of electron 53.9999981 magnetization 0.0000000
augmentation part 2.4805678 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6601
0.9489 2.3713
free energy = -0.116521990550E+03 energy without entropy= -0.116533716568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1223450E-04 (-0.7241629E-05)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4804843 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
2.3137 1.0181 1.0181
free energy = -0.116522002785E+03 energy without entropy= -0.116533727388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5346101E-06 (-0.1298667E-05)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4804843 magnetization 0.0000001
free energy = -0.116522003320E+03 energy without entropy= -0.116533728996E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7859 2 -58.4409 3 -58.8530 4 -59.5743 5 -59.5332
6 -59.5227 7 -41.9082 8 -42.0690 9 -42.0116 10 -41.7992
11 -41.8615 12 -41.8388 13 -41.7659 14 -41.8137 15 -41.7700
16 -41.7852 17 -41.7881 18 -41.8011 19 -80.3321 20 -80.2518
21 -80.2325
E-fermi : -6.0353 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 -25.4455 1.00000
2 -24.8032 1.00000
3 -24.7474 1.00000
4 -18.7998 1.00000
5 -17.1105 1.00000
6 -16.6930 1.00000
7 -16.4115 1.00000
8 -14.1427 1.00000
9 -12.9154 1.00000
10 -11.8347 1.00000
11 -11.5622 1.00000
12 -11.4206 1.00000
13 -10.8655 1.00000
14 -10.7916 1.00000
15 -10.6692 1.00000
16 -10.4953 1.00000
17 -10.3982 1.00000
18 -10.2281 1.00000
19 -9.6538 1.00000
20 -8.2793 1.00000
21 -7.7264 1.00000
22 -7.4972 1.00000
23 -6.9231 1.00000
24 -6.8126 1.00000
25 -6.7373 1.00000
26 -6.6210 1.00014
27 -6.2035 0.99986
28 -1.6292 -0.00000
29 -0.5270 0.00000
30 -0.1925 0.00000
31 -0.1284 0.00000
32 0.0484 0.00000
33 0.0979 0.00000
34 0.1065 0.00000
35 0.2471 0.00000
36 0.2830 0.00000
37 0.2913 0.00000
38 0.3477 0.00000
39 0.4531 0.00000
40 0.4628 0.00000
41 0.4659 0.00000
42 0.4796 0.00000
43 0.4992 0.00000
44 0.5167 0.00000
45 0.5430 0.00000
46 0.5879 0.00000
47 0.6403 0.00000
48 0.6616 0.00000
49 0.6931 0.00000
50 0.7136 0.00000
51 0.7287 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 -25.4455 1.00000
2 -24.8032 1.00000
3 -24.7474 1.00000
4 -18.7998 1.00000
5 -17.1105 1.00000
6 -16.6930 1.00000
7 -16.4115 1.00000
8 -14.1427 1.00000
9 -12.9154 1.00000
10 -11.8347 1.00000
11 -11.5622 1.00000
12 -11.4206 1.00000
13 -10.8655 1.00000
14 -10.7916 1.00000
15 -10.6692 1.00000
16 -10.4953 1.00000
17 -10.3982 1.00000
18 -10.2281 1.00000
19 -9.6538 1.00000
20 -8.2793 1.00000
21 -7.7264 1.00000
22 -7.4972 1.00000
23 -6.9231 1.00000
24 -6.8126 1.00000
25 -6.7373 1.00000
26 -6.6210 1.00014
27 -6.2035 0.99986
28 -1.6292 -0.00000
29 -0.5270 0.00000
30 -0.1925 0.00000
31 -0.1284 0.00000
32 0.0484 0.00000
33 0.0979 0.00000
34 0.1065 0.00000
35 0.2471 0.00000
36 0.2830 0.00000
37 0.2913 0.00000
38 0.3477 0.00000
39 0.4531 0.00000
40 0.4628 0.00000
41 0.4659 0.00000
42 0.4796 0.00000
43 0.4992 0.00000
44 0.5167 0.00000
45 0.5430 0.00000
46 0.5879 0.00000
47 0.6403 0.00000
48 0.6616 0.00000
49 0.6931 0.00000
50 0.7136 0.00000
51 0.7287 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
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -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 15.162 0.007 -0.000
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 -0.000 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 -0.001 -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 15.162 0.007 -0.000
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 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.536 -5.946 -0.666 1.195 -0.122 0.284 -0.504 0.055
-5.946 3.254 0.493 -0.882 0.087 -0.194 0.341 -0.037
-0.666 0.493 5.205 0.609 0.065 -1.630 -0.306 -0.022
1.195 -0.882 0.609 5.318 0.271 -0.306 -1.659 -0.132
-0.122 0.087 0.065 0.271 5.599 -0.023 -0.133 -1.806
0.284 -0.194 -1.630 -0.306 -0.023 0.535 0.133 0.007
-0.504 0.341 -0.306 -1.659 -0.133 0.133 0.539 0.056
0.055 -0.037 -0.022 -0.132 -1.806 0.007 0.056 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 1205.49803 2139.96038 1287.10483 32.25258 -214.07951 -237.90564
Hartree 1767.07854 2743.53933 2039.90603 4.33857 -186.99032 -198.35232
E(xc) -215.65907 -215.43837 -215.53669 0.26370 -0.03649 0.00246
Local -3529.96839 -5453.67446 -3900.06014 -34.92097 402.40526 434.32476
n-local -87.65631 -93.93748 -95.43512 -1.58637 -1.59252 -1.91444
augment 13.51829 15.45863 15.64287 0.35691 0.28031 0.46059
Kinetic 843.04114 859.85997 863.92327 -0.81075 -0.07027 3.30289
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2036305 -3.2878510 -3.5107917 -0.1063289 -0.0835435 -0.0817058
in kB -0.4277320 -0.4389767 -0.4687426 -0.0141965 -0.0111543 -0.0109089
external PRESSURE = -0.4451504 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.233E+02 0.502E+02 0.117E+02 0.246E+02 -.524E+02 0.498E-01 -.127E+01 0.216E+01 -.140E-02 -.573E-02 0.794E-03
0.156E+02 -.299E+01 0.151E+03 -.163E+02 0.382E+00 -.149E+03 0.722E+00 0.260E+01 -.189E+01 0.320E-03 -.136E-02 -.212E-02
-.660E+02 -.190E+03 0.817E+02 0.661E+02 0.190E+03 -.818E+02 -.109E+00 -.441E+00 0.178E+00 -.126E-02 -.278E-02 -.408E-02
0.909E+02 0.210E+03 -.742E+02 -.930E+02 -.215E+03 0.781E+02 0.210E+01 0.489E+01 -.382E+01 0.577E-03 0.392E-06 -.212E-02
-.235E+03 0.537E+02 0.266E+02 0.242E+03 -.552E+02 -.292E+02 -.610E+01 0.147E+01 0.246E+01 -.298E-03 -.314E-02 0.347E-02
0.221E+03 -.999E+02 -.292E+02 -.227E+03 0.102E+03 0.283E+02 0.613E+01 -.199E+01 0.987E+00 -.296E-02 -.197E-02 0.370E-02
0.166E+02 0.156E+02 0.824E+02 -.180E+02 -.177E+02 -.873E+02 0.151E+01 0.212E+01 0.492E+01 -.515E-04 -.413E-03 -.667E-04
-.146E+02 -.541E+02 0.590E+02 0.153E+02 0.573E+02 -.637E+02 -.707E+00 -.321E+01 0.462E+01 -.124E-03 -.314E-03 -.298E-03
-.290E+02 -.604E+02 -.349E+02 0.306E+02 0.627E+02 0.397E+02 -.158E+01 -.233E+01 -.493E+01 0.422E-04 -.467E-04 0.355E-03
-.328E+02 0.767E+02 -.159E+02 0.367E+02 -.805E+02 0.165E+02 -.394E+01 0.385E+01 -.694E+00 -.490E-03 0.448E-03 -.292E-03
0.335E+02 0.178E+02 -.716E+02 -.349E+02 -.159E+02 0.766E+02 0.140E+01 -.194E+01 -.504E+01 0.164E-03 -.247E-03 -.545E-03
0.650E+02 0.560E+02 0.197E+02 -.695E+02 -.584E+02 -.220E+02 0.451E+01 0.247E+01 0.225E+01 0.591E-03 0.312E-03 0.795E-04
-.487E+02 0.702E+02 -.940E+01 0.499E+02 -.755E+02 0.103E+02 -.123E+01 0.537E+01 -.897E+00 -.107E-03 -.675E-03 0.414E-03
-.449E+02 -.127E+00 0.669E+02 0.450E+02 0.109E+01 -.723E+02 -.158E+00 -.974E+00 0.546E+01 -.593E-04 -.549E-03 -.385E-03
-.779E+02 -.303E+02 -.279E+02 0.818E+02 0.335E+02 0.303E+02 -.396E+01 -.319E+01 -.242E+01 0.233E-03 -.322E-03 0.569E-03
0.772E+02 0.321E+02 -.151E+02 -.807E+02 -.364E+02 0.157E+02 0.355E+01 0.424E+01 -.570E+00 -.278E-03 -.611E-03 0.358E-03
0.438E+02 -.593E+02 -.493E+02 -.452E+02 0.633E+02 0.530E+02 0.142E+01 -.401E+01 -.371E+01 -.377E-03 -.429E-03 0.318E-03
0.456E+02 -.433E+02 0.529E+02 -.462E+02 0.454E+02 -.579E+02 0.566E+00 -.213E+01 0.509E+01 -.553E-03 -.309E-03 -.106E-03
0.714E+02 0.150E+03 0.209E+03 -.733E+02 -.150E+03 -.243E+03 0.189E+01 -.209E+00 0.343E+02 -.361E-03 -.622E-02 0.162E-02
-.139E+03 0.127E+01 -.210E+03 0.133E+03 0.423E+01 0.243E+03 0.564E+01 -.549E+01 -.335E+02 -.912E-03 -.141E-02 0.531E-02
0.254E+02 -.114E+03 -.237E+03 -.714E+01 0.119E+03 0.268E+03 -.183E+02 -.514E+01 -.307E+02 -.355E-02 -.187E-02 0.670E-02
-----------------------------------------------------------------------------------------------
0.660E+01 0.535E+01 0.257E+02 -.426E-13 -.711E-13 0.114E-12 -.659E+01 -.530E+01 -.257E+02 -.109E-01 -.276E-01 0.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24173 10.37027 10.26626 0.037214 0.040826 -0.033581
6.46313 11.36813 8.70823 -0.050367 -0.014338 0.011720
6.96612 12.61145 8.75850 0.033918 -0.005066 0.005568
5.09120 7.93225 10.64686 0.010992 -0.066010 0.043705
8.91451 9.84747 10.49562 -0.037175 -0.021125 -0.053492
3.97845 11.54316 11.12337 -0.010091 0.035336 0.019492
6.16666 10.95342 7.73541 0.031065 0.029173 0.071814
7.10332 13.23355 7.86848 -0.012587 -0.009571 -0.012928
7.27258 13.06247 9.70980 -0.015267 0.013326 -0.057204
5.87775 7.16885 10.78284 -0.036524 0.055437 -0.023260
4.81608 8.32796 11.64058 0.008661 0.002710 -0.040120
4.20542 7.44952 10.20347 0.055116 0.032886 -0.005865
9.15365 8.78542 10.67164 0.001896 0.021642 -0.004648
8.93183 10.04000 9.40718 -0.003452 -0.009550 0.068135
9.68927 10.46989 10.96894 0.006601 -0.023026 0.009870
3.27837 10.69748 11.23475 0.002166 0.004832 -0.021094
3.70222 12.32422 11.84751 0.010167 -0.018309 -0.003562
3.87460 11.95994 10.10461 0.001333 -0.025290 0.051138
5.53945 8.96228 9.76285 -0.008170 -0.031101 0.028226
7.65618 10.16920 11.08287 -0.011638 0.002662 -0.004897
5.31927 11.13841 11.40119 -0.013859 -0.015445 -0.049018
-----------------------------------------------------------------------------------
total drift: -0.004695 0.023271 -0.013202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5220033195 eV
energy without entropy= -116.5337289965 energy(sigma->0) = -116.52591188
d Force = 0.3663922E-03[ 0.957E-04, 0.637E-03] d Energy = 0.4004504E-03-0.341E-04
d Force = 0.1370695E+01[ 0.137E+01, 0.137E+01] d Ewald = 0.1370696E+01-0.747E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4899196E-03 (-0.2013314E-02)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4809567 magnetization 0.0000000
free energy = -0.116522492704E+03 energy without entropy= -0.116534220158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1944884E-04 (-0.3519316E-04)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4807785 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
1.2583
free energy = -0.116522512153E+03 energy without entropy= -0.116534240263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1026726E-05 (-0.2726686E-05)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4807785 magnetization 0.0000000
free energy = -0.116522511127E+03 energy without entropy= -0.116534238623E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4405 3 -58.8537 4 -59.5706 5 -59.5323
6 -59.5217 7 -41.9111 8 -42.0679 9 -42.0098 10 -41.8103
11 -41.8665 12 -41.8447 13 -41.7679 14 -41.8199 15 -41.7658
16 -41.7846 17 -41.7937 18 -41.8020 19 -80.3280 20 -80.2537
21 -80.2314
E-fermi : -6.0345 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 -25.4437 1.00000
2 -24.8017 1.00000
3 -24.7463 1.00000
4 -18.8013 1.00000
5 -17.1122 1.00000
6 -16.6957 1.00000
7 -16.4129 1.00000
8 -14.1431 1.00000
9 -12.9158 1.00000
10 -11.8334 1.00000
11 -11.5634 1.00000
12 -11.4206 1.00000
13 -10.8669 1.00000
14 -10.7939 1.00000
15 -10.6688 1.00000
16 -10.4972 1.00000
17 -10.4001 1.00000
18 -10.2287 1.00000
19 -9.6550 1.00000
20 -8.2798 1.00000
21 -7.7259 1.00000
22 -7.4984 1.00000
23 -6.9239 1.00000
24 -6.8124 1.00000
25 -6.7371 1.00000
26 -6.6197 1.00014
27 -6.2028 0.99986
28 -1.6287 -0.00000
29 -0.5284 0.00000
30 -0.1937 0.00000
31 -0.1302 0.00000
32 0.0487 0.00000
33 0.0963 0.00000
34 0.1070 0.00000
35 0.2472 0.00000
36 0.2858 0.00000
37 0.2928 0.00000
38 0.3471 0.00000
39 0.4532 0.00000
40 0.4634 0.00000
41 0.4665 0.00000
42 0.4794 0.00000
43 0.5002 0.00000
44 0.5176 0.00000
45 0.5462 0.00000
46 0.5895 0.00000
47 0.6447 0.00000
48 0.6645 0.00000
49 0.6951 0.00000
50 0.7150 0.00000
51 0.7311 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 -25.4437 1.00000
2 -24.8017 1.00000
3 -24.7463 1.00000
4 -18.8013 1.00000
5 -17.1122 1.00000
6 -16.6957 1.00000
7 -16.4129 1.00000
8 -14.1431 1.00000
9 -12.9158 1.00000
10 -11.8334 1.00000
11 -11.5634 1.00000
12 -11.4206 1.00000
13 -10.8669 1.00000
14 -10.7939 1.00000
15 -10.6688 1.00000
16 -10.4972 1.00000
17 -10.4001 1.00000
18 -10.2287 1.00000
19 -9.6550 1.00000
20 -8.2798 1.00000
21 -7.7259 1.00000
22 -7.4984 1.00000
23 -6.9239 1.00000
24 -6.8124 1.00000
25 -6.7371 1.00000
26 -6.6197 1.00014
27 -6.2028 0.99986
28 -1.6287 -0.00000
29 -0.5284 0.00000
30 -0.1937 0.00000
31 -0.1302 0.00000
32 0.0487 0.00000
33 0.0963 0.00000
34 0.1070 0.00000
35 0.2472 0.00000
36 0.2859 0.00000
37 0.2929 0.00000
38 0.3471 0.00000
39 0.4533 0.00000
40 0.4634 0.00000
41 0.4665 0.00000
42 0.4794 0.00000
43 0.5002 0.00000
44 0.5176 0.00000
45 0.5462 0.00000
46 0.5896 0.00000
47 0.6447 0.00000
48 0.6645 0.00000
49 0.6952 0.00000
50 0.7150 0.00000
51 0.7311 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
19.639 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 -0.000
0.015 0.022 0.004 8.123 0.002 0.007 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 -0.005 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 -0.000
0.015 0.022 0.004 8.123 0.002 0.007 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
11.532 -5.943 -0.665 1.195 -0.118 0.284 -0.504 0.053
-5.943 3.252 0.493 -0.882 0.084 -0.194 0.341 -0.036
-0.665 0.493 5.201 0.606 0.064 -1.629 -0.305 -0.022
1.195 -0.882 0.606 5.317 0.272 -0.305 -1.659 -0.133
-0.118 0.084 0.064 0.272 5.597 -0.022 -0.133 -1.805
0.284 -0.194 -1.629 -0.305 -0.022 0.534 0.133 0.007
-0.504 0.341 -0.305 -1.659 -0.133 0.133 0.539 0.056
0.053 -0.036 -0.022 -0.133 -1.805 0.007 0.056 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 1205.21703 2139.91772 1287.32409 31.90878 -213.87973 -238.08067
Hartree 1766.87699 2743.50712 2040.05182 4.16141 -186.84160 -198.46466
E(xc) -215.66850 -215.44692 -215.54591 0.26351 -0.03535 0.00187
Local -3529.48520 -5453.58309 -3900.39602 -34.43876 402.08208 434.60338
n-local -87.68246 -93.96756 -95.46265 -1.59032 -1.60062 -1.91310
augment 13.51897 15.45831 15.64318 0.35849 0.27998 0.46123
Kinetic 843.10946 859.91487 863.99616 -0.78306 -0.09882 3.31710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1695523 -3.2553893 -3.4451729 -0.1199379 -0.0940536 -0.0748443
in kB -0.4231821 -0.4346426 -0.4599815 -0.0160135 -0.0125575 -0.0099928
external PRESSURE = -0.4392687 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.234E+02 0.503E+02 0.117E+02 0.247E+02 -.524E+02 0.344E-01 -.128E+01 0.216E+01 -.491E-03 -.980E-03 -.841E-03
0.156E+02 -.297E+01 0.151E+03 -.164E+02 0.366E+00 -.149E+03 0.728E+00 0.259E+01 -.189E+01 0.181E-03 -.231E-02 0.293E-02
-.660E+02 -.190E+03 0.817E+02 0.661E+02 0.190E+03 -.819E+02 -.111E+00 -.433E+00 0.172E+00 -.192E-04 -.159E-02 0.507E-02
0.909E+02 0.210E+03 -.742E+02 -.930E+02 -.215E+03 0.781E+02 0.210E+01 0.490E+01 -.382E+01 -.218E-02 0.527E-03 0.144E-02
-.235E+03 0.537E+02 0.266E+02 0.241E+03 -.552E+02 -.291E+02 -.609E+01 0.148E+01 0.248E+01 0.288E-02 0.172E-02 -.262E-02
0.221E+03 -.999E+02 -.293E+02 -.227E+03 0.102E+03 0.284E+02 0.614E+01 -.200E+01 0.980E+00 0.177E-02 -.239E-02 -.575E-02
0.166E+02 0.156E+02 0.824E+02 -.180E+02 -.177E+02 -.873E+02 0.151E+01 0.213E+01 0.492E+01 -.171E-03 -.279E-03 0.682E-04
-.146E+02 -.541E+02 0.591E+02 0.153E+02 0.573E+02 -.637E+02 -.707E+00 -.321E+01 0.462E+01 0.257E-04 0.602E-03 0.812E-03
-.290E+02 -.604E+02 -.348E+02 0.305E+02 0.628E+02 0.397E+02 -.158E+01 -.233E+01 -.493E+01 0.168E-03 -.717E-03 0.115E-02
-.328E+02 0.768E+02 -.158E+02 0.368E+02 -.806E+02 0.165E+02 -.396E+01 0.386E+01 -.693E+00 -.315E-03 -.462E-03 0.565E-03
0.335E+02 0.178E+02 -.716E+02 -.349E+02 -.158E+02 0.766E+02 0.140E+01 -.195E+01 -.504E+01 -.127E-03 -.536E-03 0.105E-04
0.650E+02 0.560E+02 0.198E+02 -.695E+02 -.584E+02 -.221E+02 0.452E+01 0.247E+01 0.226E+01 -.498E-03 -.600E-04 0.919E-03
-.487E+02 0.702E+02 -.943E+01 0.499E+02 -.756E+02 0.103E+02 -.123E+01 0.537E+01 -.900E+00 0.741E-03 0.470E-04 -.624E-03
-.449E+02 -.127E+00 0.669E+02 0.451E+02 0.110E+01 -.723E+02 -.162E+00 -.975E+00 0.547E+01 -.387E-05 0.244E-03 -.379E-03
-.779E+02 -.303E+02 -.279E+02 0.818E+02 0.334E+02 0.304E+02 -.396E+01 -.318E+01 -.242E+01 -.254E-03 0.167E-03 -.122E-02
0.771E+02 0.322E+02 -.151E+02 -.807E+02 -.364E+02 0.157E+02 0.355E+01 0.424E+01 -.567E+00 0.496E-04 -.720E-03 -.111E-02
0.438E+02 -.593E+02 -.493E+02 -.452E+02 0.633E+02 0.531E+02 0.142E+01 -.401E+01 -.372E+01 -.797E-04 0.802E-03 -.722E-03
0.456E+02 -.433E+02 0.529E+02 -.462E+02 0.454E+02 -.579E+02 0.570E+00 -.213E+01 0.509E+01 0.803E-03 -.783E-03 -.117E-02
0.714E+02 0.150E+03 0.209E+03 -.733E+02 -.150E+03 -.243E+03 0.190E+01 -.214E+00 0.343E+02 -.455E-02 -.505E-02 0.124E-02
-.139E+03 0.107E+01 -.210E+03 0.133E+03 0.447E+01 0.243E+03 0.563E+01 -.552E+01 -.335E+02 0.223E-02 -.132E-01 -.409E-02
0.254E+02 -.114E+03 -.237E+03 -.712E+01 0.119E+03 0.268E+03 -.183E+02 -.512E+01 -.307E+02 0.435E-02 -.456E-02 0.162E-02
-----------------------------------------------------------------------------------------------
0.660E+01 0.535E+01 0.257E+02 0.000E+00 0.114E-12 0.000E+00 -.661E+01 -.530E+01 -.257E+02 0.451E-02 -.295E-01 -.273E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24196 10.37080 10.26611 0.021317 0.028946 -0.029469
6.46296 11.36816 8.70793 -0.047601 -0.018464 0.017404
6.96613 12.61123 8.75753 0.036257 0.010354 -0.003826
5.09162 7.93181 10.64672 0.008028 -0.033564 0.026866
8.91429 9.84710 10.49571 -0.026035 -0.015013 -0.019839
3.97801 11.54356 11.12436 -0.007243 0.017250 0.017120
6.16694 10.95299 7.73555 0.027824 0.025109 0.062756
7.10342 13.23300 7.86699 -0.013451 -0.014553 -0.007251
7.27217 13.06323 9.70848 -0.014089 0.012478 -0.055635
5.87790 7.16964 10.78207 -0.015689 0.031491 -0.015772
4.81617 8.32794 11.63946 0.003608 0.003946 -0.021094
4.20667 7.44992 10.20245 0.037779 0.020393 -0.009790
9.15280 8.78512 10.67218 0.001117 0.016247 -0.005158
8.93237 10.03950 9.40799 -0.005356 -0.004876 0.047332
9.68954 10.46890 10.96995 -0.000572 -0.028230 0.002625
3.27829 10.69746 11.23534 0.001426 0.006496 -0.019411
3.70226 12.32372 11.84898 0.006337 -0.009636 0.004066
3.87344 11.96046 10.10607 0.000672 -0.019248 0.042221
5.53973 8.96220 9.76300 0.001301 -0.013490 0.024213
7.65618 10.16991 11.08307 -0.010180 0.000343 -0.009208
5.31897 11.13871 11.40104 -0.005449 -0.015980 -0.048149
-----------------------------------------------------------------------------------
total drift: -0.003077 0.022971 -0.010895
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5225111266 eV
energy without entropy= -116.5342386229 energy(sigma->0) = -116.52642029
d Force = 0.5008742E-03[ 0.433E-03, 0.569E-03] d Energy = 0.5078071E-03-0.693E-05
d Force = 0.1044139E+00[ 0.105E+00, 0.104E+00] d Ewald = 0.1044139E+00 0.217E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000508 1 .order -0.000501 -0.000569 -0.000433
(g-gl).g = 0.200E-02 g.g = 0.279E-02 gl.gl = 0.639E-02
g(Force) = 0.279E-02 g(Stress)= 0.000E+00 ortho = 0.519E-03
gamma = 0.31252
trial = 0.19267
opt step = 0.77068 (harmonic = 0.80386) maximal distance =0.00589079
next E = -116.523190 (d E = -0.00119)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5575080E-03 (-0.1799233E-01)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4819959 magnetization 0.0000000
free energy = -0.116523069661E+03 energy without entropy= -0.116534800296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1544825E-03 (-0.3060434E-03)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4814605 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890
free energy = -0.116523224144E+03 energy without entropy= -0.116534957413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2622699E-04 (-0.2433001E-04)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4816156 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
0.9249 2.1070
free energy = -0.116523197917E+03 energy without entropy= -0.116534930157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1622731E-04 (-0.6207742E-05)
number of electron 53.9999977 magnetization -0.0000001
augmentation part 2.4816431 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.4103 1.0032 1.0032
free energy = -0.116523214144E+03 energy without entropy= -0.116534944318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1218037E-05 (-0.6982747E-06)
number of electron 53.9999977 magnetization -0.0000001
augmentation part 2.4816431 magnetization 0.0000000
free energy = -0.116523215362E+03 energy without entropy= -0.116534946610E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4397 3 -58.8546 4 -59.5565 5 -59.5323
6 -59.5170 7 -41.9193 8 -42.0599 9 -42.0128 10 -41.8358
11 -41.8799 12 -41.8579 13 -41.7714 14 -41.8430 15 -41.7557
16 -41.7797 17 -41.8017 18 -41.8087 19 -80.3151 20 -80.2540
21 -80.2258
E-fermi : -6.0301 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 -25.4361 1.00000
2 -24.7952 1.00000
3 -24.7406 1.00000
4 -18.8059 1.00000
5 -17.1158 1.00000
6 -16.7015 1.00000
7 -16.4161 1.00000
8 -14.1446 1.00000
9 -12.9163 1.00000
10 -11.8280 1.00000
11 -11.5659 1.00000
12 -11.4203 1.00000
13 -10.8693 1.00000
14 -10.7989 1.00000
15 -10.6669 1.00000
16 -10.5016 1.00000
17 -10.4034 1.00000
18 -10.2287 1.00000
19 -9.6588 1.00000
20 -8.2808 1.00000
21 -7.7223 1.00000
22 -7.5006 1.00000
23 -6.9260 1.00000
24 -6.8103 1.00000
25 -6.7346 1.00000
26 -6.6140 1.00015
27 -6.1983 0.99985
28 -1.6276 -0.00000
29 -0.5303 0.00000
30 -0.1964 0.00000
31 -0.1345 0.00000
32 0.0480 0.00000
33 0.0922 0.00000
34 0.1075 0.00000
35 0.2458 0.00000
36 0.2919 0.00000
37 0.2955 0.00000
38 0.3438 0.00000
39 0.4523 0.00000
40 0.4631 0.00000
41 0.4664 0.00000
42 0.4799 0.00000
43 0.4995 0.00000
44 0.5161 0.00000
45 0.5545 0.00000
46 0.5920 0.00000
47 0.6534 0.00000
48 0.6698 0.00000
49 0.6977 0.00000
50 0.7190 0.00000
51 0.7377 0.00000
52 0.7915 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4361 1.00000
2 -24.7952 1.00000
3 -24.7406 1.00000
4 -18.8059 1.00000
5 -17.1158 1.00000
6 -16.7015 1.00000
7 -16.4161 1.00000
8 -14.1446 1.00000
9 -12.9163 1.00000
10 -11.8280 1.00000
11 -11.5659 1.00000
12 -11.4203 1.00000
13 -10.8693 1.00000
14 -10.7989 1.00000
15 -10.6669 1.00000
16 -10.5016 1.00000
17 -10.4034 1.00000
18 -10.2287 1.00000
19 -9.6588 1.00000
20 -8.2808 1.00000
21 -7.7223 1.00000
22 -7.5006 1.00000
23 -6.9260 1.00000
24 -6.8103 1.00000
25 -6.7346 1.00000
26 -6.6140 1.00015
27 -6.1983 0.99985
28 -1.6276 -0.00000
29 -0.5303 0.00000
30 -0.1964 0.00000
31 -0.1345 0.00000
32 0.0480 0.00000
33 0.0922 0.00000
34 0.1075 0.00000
35 0.2458 0.00000
36 0.2919 0.00000
37 0.2956 0.00000
38 0.3439 0.00000
39 0.4524 0.00000
40 0.4631 0.00000
41 0.4665 0.00000
42 0.4800 0.00000
43 0.4995 0.00000
44 0.5161 0.00000
45 0.5545 0.00000
46 0.5921 0.00000
47 0.6535 0.00000
48 0.6699 0.00000
49 0.6977 0.00000
50 0.7191 0.00000
51 0.7377 0.00000
52 0.7915 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.007 0.011 -0.000 -0.013 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 -0.013 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
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 -0.013 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 -0.013 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.512 -5.931 -0.657 1.196 -0.110 0.281 -0.504 0.050
-5.931 3.245 0.487 -0.883 0.080 -0.192 0.341 -0.034
-0.657 0.487 5.187 0.596 0.060 -1.624 -0.302 -0.021
1.196 -0.883 0.596 5.314 0.272 -0.301 -1.657 -0.133
-0.110 0.080 0.060 0.272 5.592 -0.021 -0.133 -1.803
0.281 -0.192 -1.624 -0.301 -0.021 0.532 0.131 0.007
-0.504 0.341 -0.302 -1.657 -0.133 0.131 0.539 0.056
0.050 -0.034 -0.021 -0.133 -1.803 0.007 0.056 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 1204.36873 2139.78926 1287.98291 30.87794 -213.28084 -238.60638
Hartree 1766.27808 2743.39407 2040.46544 3.63109 -186.40419 -198.80130
E(xc) -215.70053 -215.47626 -215.57728 0.26310 -0.03210 0.00035
Local -3528.04633 -5453.29584 -3901.38102 -32.99073 401.12513 435.44211
n-local -87.74909 -94.04521 -95.52783 -1.60186 -1.62742 -1.90734
augment 13.51992 15.45621 15.64289 0.36318 0.27919 0.46321
Kinetic 843.29912 860.07871 864.18601 -0.69915 -0.18531 3.35752
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0859543 -3.1549111 -3.2647440 -0.1564409 -0.1255237 -0.0518365
in kB -0.4120205 -0.4212272 -0.4358916 -0.0208872 -0.0167593 -0.0069209
external PRESSURE = -0.4230464 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.235E+02 0.503E+02 0.116E+02 0.248E+02 -.525E+02 -.164E-01 -.129E+01 0.218E+01 0.167E-02 -.177E-02 -.179E-03
0.159E+02 -.293E+01 0.151E+03 -.166E+02 0.317E+00 -.149E+03 0.748E+00 0.258E+01 -.188E+01 0.844E-03 -.244E-03 -.384E-02
-.661E+02 -.190E+03 0.820E+02 0.663E+02 0.190E+03 -.821E+02 -.117E+00 -.410E+00 0.166E+00 0.321E-03 -.145E-02 -.399E-02
0.908E+02 0.210E+03 -.743E+02 -.929E+02 -.215E+03 0.781E+02 0.208E+01 0.494E+01 -.384E+01 0.222E-02 -.247E-02 -.102E-02
-.235E+03 0.539E+02 0.266E+02 0.241E+03 -.554E+02 -.290E+02 -.606E+01 0.150E+01 0.253E+01 -.125E-03 -.312E-02 -.882E-04
0.221E+03 -.999E+02 -.297E+02 -.227E+03 0.102E+03 0.287E+02 0.614E+01 -.203E+01 0.955E+00 -.189E-02 0.154E-02 0.324E-02
0.165E+02 0.158E+02 0.824E+02 -.180E+02 -.179E+02 -.873E+02 0.151E+01 0.214E+01 0.493E+01 0.423E-03 0.210E-03 -.125E-05
-.146E+02 -.540E+02 0.591E+02 0.153E+02 0.571E+02 -.637E+02 -.706E+00 -.320E+01 0.461E+01 0.148E-03 -.242E-03 -.317E-03
-.289E+02 -.605E+02 -.348E+02 0.305E+02 0.629E+02 0.396E+02 -.157E+01 -.235E+01 -.492E+01 0.230E-03 0.123E-03 -.946E-04
-.330E+02 0.769E+02 -.158E+02 0.371E+02 -.808E+02 0.165E+02 -.400E+01 0.389E+01 -.689E+00 -.944E-03 0.104E-02 -.434E-03
0.337E+02 0.177E+02 -.716E+02 -.351E+02 -.157E+02 0.767E+02 0.142E+01 -.197E+01 -.506E+01 0.764E-03 -.824E-03 -.136E-02
0.651E+02 0.560E+02 0.200E+02 -.697E+02 -.585E+02 -.223E+02 0.454E+01 0.247E+01 0.229E+01 0.162E-02 0.397E-03 0.462E-03
-.486E+02 0.703E+02 -.952E+01 0.498E+02 -.757E+02 0.104E+02 -.122E+01 0.538E+01 -.910E+00 0.224E-04 -.585E-04 -.794E-04
-.450E+02 -.127E+00 0.669E+02 0.452E+02 0.112E+01 -.724E+02 -.176E+00 -.980E+00 0.550E+01 0.736E-04 -.500E-03 -.791E-04
-.778E+02 -.301E+02 -.280E+02 0.818E+02 0.332E+02 0.304E+02 -.395E+01 -.315E+01 -.243E+01 0.102E-03 -.437E-03 0.220E-04
0.771E+02 0.322E+02 -.151E+02 -.806E+02 -.365E+02 0.156E+02 0.354E+01 0.424E+01 -.560E+00 -.811E-04 0.376E-03 0.375E-03
0.437E+02 -.592E+02 -.496E+02 -.452E+02 0.633E+02 0.533E+02 0.142E+01 -.402E+01 -.375E+01 -.104E-03 -.264E-03 -.229E-04
0.457E+02 -.433E+02 0.529E+02 -.463E+02 0.455E+02 -.579E+02 0.583E+00 -.214E+01 0.510E+01 -.201E-03 0.156E-03 0.264E-03
0.712E+02 0.150E+03 0.209E+03 -.731E+02 -.149E+03 -.243E+03 0.191E+01 -.236E+00 0.342E+02 -.293E-04 -.102E-01 0.462E-02
-.139E+03 0.412E+00 -.210E+03 0.133E+03 0.519E+01 0.243E+03 0.559E+01 -.561E+01 -.335E+02 0.253E-02 0.113E-02 0.198E-02
0.254E+02 -.114E+03 -.236E+03 -.704E+01 0.119E+03 0.267E+03 -.183E+02 -.506E+01 -.306E+02 -.315E-02 0.183E-02 0.197E-02
-----------------------------------------------------------------------------------------------
0.666E+01 0.533E+01 0.256E+02 0.284E-13 -.426E-13 -.568E-13 -.667E+01 -.529E+01 -.257E+02 0.444E-02 -.148E-01 0.143E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24266 10.37238 10.26566 -0.027768 0.000024 -0.015673
6.46247 11.36825 8.70702 -0.040191 -0.032422 0.037572
6.96617 12.61057 8.75463 0.043881 0.057130 -0.021816
5.09287 7.93049 10.64628 0.000181 0.060715 -0.026216
8.91363 9.84598 10.49597 0.005589 0.007832 0.076991
3.97668 11.54475 11.12731 0.002609 -0.034471 0.008540
6.16776 10.95168 7.73597 0.017877 0.012034 0.034894
7.10369 13.23133 7.86252 -0.015668 -0.028788 0.009926
7.27094 13.06552 9.70452 -0.010806 0.008438 -0.053091
5.87835 7.17202 10.77977 0.051258 -0.044360 0.007403
4.81644 8.32788 11.63612 -0.011799 0.008172 0.037683
4.21042 7.45111 10.19939 -0.015717 -0.018904 -0.023046
9.15025 8.78425 10.67381 -0.000837 0.000463 -0.007171
8.93397 10.03800 9.41042 -0.009885 0.008870 -0.014315
9.69036 10.46594 10.97299 -0.023071 -0.045410 -0.020709
3.27804 10.69738 11.23710 0.000088 0.011559 -0.014798
3.70236 12.32224 11.85340 -0.005502 0.018582 0.028737
3.86996 11.96199 10.11044 -0.000517 -0.002177 0.016334
5.54058 8.96197 9.76345 0.029499 0.032647 0.014625
7.65616 10.17204 11.08365 -0.003427 -0.000657 -0.019924
5.31805 11.13958 11.40059 0.014207 -0.019278 -0.055947
-----------------------------------------------------------------------------------
total drift: -0.007468 0.026037 -0.008255
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5232153622 eV
energy without entropy= -116.5349466100 energy(sigma->0) = -116.52712578
d Force = 0.6793717E-03[ 0.607E-04, 0.130E-02] d Energy = 0.7042356E-03-0.249E-04
d Force = 0.3179752E+00[ 0.322E+00, 0.314E+00] d Ewald = 0.3179740E+00 0.116E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5101170E-03 (-0.6103918E-02)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4822444 magnetization -0.0000000
free energy = -0.116523724261E+03 energy without entropy= -0.116535451240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6609186E-04 (-0.1074051E-03)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4822769 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
1.2341
free energy = -0.116523790353E+03 energy without entropy= -0.116535518657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5559453E-05 (-0.3553274E-05)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4822769 magnetization -0.0000000
free energy = -0.116523784794E+03 energy without entropy= -0.116535511980E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7838 2 -58.4403 3 -58.8563 4 -59.5565 5 -59.5294
6 -59.5178 7 -41.9274 8 -42.0720 9 -42.0194 10 -41.8350
11 -41.8807 12 -41.8589 13 -41.7741 14 -41.8367 15 -41.7613
16 -41.7845 17 -41.8031 18 -41.8084 19 -80.3139 20 -80.2534
21 -80.2264
E-fermi : -6.0288 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 -25.4383 1.00000
2 -24.7969 1.00000
3 -24.7426 1.00000
4 -18.8021 1.00000
5 -17.1184 1.00000
6 -16.7022 1.00000
7 -16.4181 1.00000
8 -14.1533 1.00000
9 -12.9188 1.00000
10 -11.8297 1.00000
11 -11.5676 1.00000
12 -11.4233 1.00000
13 -10.8713 1.00000
14 -10.7996 1.00000
15 -10.6689 1.00000
16 -10.5025 1.00000
17 -10.4062 1.00000
18 -10.2314 1.00000
19 -9.6575 1.00000
20 -8.2854 1.00000
21 -7.7234 1.00000
22 -7.4996 1.00000
23 -6.9230 1.00000
24 -6.8104 1.00000
25 -6.7324 1.00000
26 -6.6140 1.00014
27 -6.1970 0.99986
28 -1.6358 -0.00000
29 -0.5303 0.00000
30 -0.1965 0.00000
31 -0.1352 0.00000
32 0.0473 0.00000
33 0.0916 0.00000
34 0.1086 0.00000
35 0.2470 0.00000
36 0.2946 0.00000
37 0.2973 0.00000
38 0.3452 0.00000
39 0.4529 0.00000
40 0.4615 0.00000
41 0.4664 0.00000
42 0.4804 0.00000
43 0.4992 0.00000
44 0.5162 0.00000
45 0.5589 0.00000
46 0.5933 0.00000
47 0.6574 0.00000
48 0.6718 0.00000
49 0.6997 0.00000
50 0.7207 0.00000
51 0.7405 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 -25.4383 1.00000
2 -24.7969 1.00000
3 -24.7426 1.00000
4 -18.8021 1.00000
5 -17.1184 1.00000
6 -16.7022 1.00000
7 -16.4181 1.00000
8 -14.1533 1.00000
9 -12.9188 1.00000
10 -11.8297 1.00000
11 -11.5676 1.00000
12 -11.4233 1.00000
13 -10.8713 1.00000
14 -10.7996 1.00000
15 -10.6689 1.00000
16 -10.5025 1.00000
17 -10.4062 1.00000
18 -10.2314 1.00000
19 -9.6575 1.00000
20 -8.2854 1.00000
21 -7.7234 1.00000
22 -7.4996 1.00000
23 -6.9230 1.00000
24 -6.8104 1.00000
25 -6.7324 1.00000
26 -6.6140 1.00014
27 -6.1970 0.99986
28 -1.6358 -0.00000
29 -0.5303 0.00000
30 -0.1965 0.00000
31 -0.1352 0.00000
32 0.0473 0.00000
33 0.0916 0.00000
34 0.1086 0.00000
35 0.2471 0.00000
36 0.2946 0.00000
37 0.2974 0.00000
38 0.3452 0.00000
39 0.4530 0.00000
40 0.4616 0.00000
41 0.4665 0.00000
42 0.4805 0.00000
43 0.4992 0.00000
44 0.5162 0.00000
45 0.5590 0.00000
46 0.5934 0.00000
47 0.6575 0.00000
48 0.6718 0.00000
49 0.6997 0.00000
50 0.7208 0.00000
51 0.7406 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 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.007 0.011 -0.000 -0.013 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 -0.013 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.163 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 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.007 0.011 -0.000 -0.013 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 -0.013 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.163 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
11.527 -5.940 -0.655 1.194 -0.115 0.281 -0.504 0.052
-5.940 3.250 0.487 -0.882 0.083 -0.192 0.341 -0.035
-0.655 0.487 5.194 0.594 0.060 -1.626 -0.301 -0.021
1.194 -0.882 0.594 5.322 0.269 -0.301 -1.660 -0.131
-0.115 0.083 0.060 0.269 5.593 -0.021 -0.132 -1.804
0.281 -0.192 -1.626 -0.301 -0.021 0.533 0.131 0.007
-0.504 0.341 -0.301 -1.660 -0.132 0.131 0.540 0.055
0.052 -0.035 -0.021 -0.131 -1.804 0.007 0.055 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 1204.57353 2139.87957 1288.14385 30.52372 -213.10583 -239.04168
Hartree 1766.45216 2743.55202 2040.58255 3.39093 -186.27840 -198.96235
E(xc) -215.71456 -215.49135 -215.59357 0.26246 -0.03117 -0.00080
Local -3528.39595 -5453.57213 -3901.63113 -32.42278 400.85292 436.00378
n-local -87.77764 -94.06078 -95.56229 -1.60992 -1.63585 -1.91804
augment 13.52177 15.45810 15.64918 0.36475 0.27871 0.46558
Kinetic 843.34618 860.15262 864.34772 -0.65715 -0.21132 3.40575
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0503656 -3.1377986 -3.1195433 -0.1479905 -0.1309518 -0.0477745
in kB -0.4072689 -0.4189425 -0.4165051 -0.0197589 -0.0174840 -0.0063786
external PRESSURE = -0.4142388 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.236E+02 0.504E+02 0.116E+02 0.249E+02 -.526E+02 0.161E-01 -.130E+01 0.220E+01 -.163E-02 0.439E-03 0.310E-03
0.159E+02 -.325E+01 0.151E+03 -.167E+02 0.688E+00 -.149E+03 0.781E+00 0.260E+01 -.189E+01 0.347E-02 0.584E-02 0.122E-02
-.662E+02 -.189E+03 0.821E+02 0.663E+02 0.190E+03 -.823E+02 -.146E+00 -.438E+00 0.166E+00 -.302E-02 -.537E-02 0.737E-02
0.908E+02 0.210E+03 -.743E+02 -.929E+02 -.215E+03 0.781E+02 0.210E+01 0.494E+01 -.385E+01 -.488E-02 -.222E-02 0.483E-02
-.235E+03 0.540E+02 0.265E+02 0.241E+03 -.555E+02 -.289E+02 -.607E+01 0.150E+01 0.251E+01 0.218E-02 0.329E-02 -.800E-02
0.221E+03 -.998E+02 -.300E+02 -.227E+03 0.102E+03 0.291E+02 0.615E+01 -.202E+01 0.945E+00 0.447E-02 -.605E-03 -.751E-02
0.165E+02 0.158E+02 0.825E+02 -.180E+02 -.180E+02 -.874E+02 0.151E+01 0.215E+01 0.495E+01 -.446E-03 -.168E-03 -.139E-02
-.146E+02 -.539E+02 0.592E+02 0.153E+02 0.571E+02 -.638E+02 -.704E+00 -.320E+01 0.463E+01 -.872E-05 0.184E-02 0.479E-03
-.288E+02 -.606E+02 -.348E+02 0.304E+02 0.630E+02 0.397E+02 -.157E+01 -.236E+01 -.494E+01 0.157E-03 -.502E-03 0.250E-02
-.330E+02 0.769E+02 -.158E+02 0.371E+02 -.808E+02 0.165E+02 -.400E+01 0.389E+01 -.686E+00 -.132E-02 -.457E-03 0.987E-03
0.337E+02 0.177E+02 -.716E+02 -.351E+02 -.157E+02 0.767E+02 0.142E+01 -.197E+01 -.506E+01 -.559E-03 -.696E-03 0.258E-03
0.651E+02 0.561E+02 0.201E+02 -.697E+02 -.586E+02 -.224E+02 0.454E+01 0.248E+01 0.230E+01 -.118E-02 -.132E-03 0.165E-02
-.485E+02 0.703E+02 -.951E+01 0.497E+02 -.757E+02 0.104E+02 -.122E+01 0.538E+01 -.907E+00 0.126E-02 -.975E-05 -.120E-02
-.451E+02 -.113E+00 0.669E+02 0.452E+02 0.110E+01 -.724E+02 -.180E+00 -.978E+00 0.550E+01 0.187E-03 0.397E-03 -.676E-04
-.779E+02 -.300E+02 -.281E+02 0.819E+02 0.331E+02 0.305E+02 -.396E+01 -.315E+01 -.243E+01 0.442E-03 0.152E-02 -.153E-02
0.771E+02 0.323E+02 -.151E+02 -.806E+02 -.365E+02 0.156E+02 0.354E+01 0.425E+01 -.555E+00 -.255E-04 -.110E-02 -.165E-02
0.437E+02 -.592E+02 -.496E+02 -.451E+02 0.632E+02 0.534E+02 0.141E+01 -.401E+01 -.375E+01 0.280E-03 0.110E-02 -.163E-02
0.458E+02 -.434E+02 0.528E+02 -.464E+02 0.455E+02 -.579E+02 0.588E+00 -.214E+01 0.510E+01 0.126E-02 -.835E-03 -.181E-02
0.711E+02 0.150E+03 0.209E+03 -.729E+02 -.149E+03 -.243E+03 0.188E+01 -.245E+00 0.342E+02 -.170E-01 -.936E-02 -.911E-02
-.139E+03 0.809E-01 -.210E+03 0.133E+03 0.559E+01 0.243E+03 0.563E+01 -.565E+01 -.335E+02 0.382E-02 -.163E-01 0.815E-03
0.254E+02 -.114E+03 -.236E+03 -.709E+01 0.119E+03 0.267E+03 -.183E+02 -.506E+01 -.305E+02 -.789E-03 0.828E-03 0.196E-01
-----------------------------------------------------------------------------------------------
0.663E+01 0.539E+01 0.256E+02 0.142E-13 0.995E-13 -.171E-12 -.662E+01 -.534E+01 -.256E+02 -.133E-01 -.225E-01 0.614E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24258 10.37315 10.26522 -0.020102 -0.012958 -0.002075
6.46164 11.36781 8.70714 0.004154 0.051813 0.040540
6.96684 12.61111 8.75291 -0.002644 -0.032397 -0.021554
5.09347 7.93075 10.64567 0.011293 0.055799 -0.029286
8.91339 9.84556 10.49723 -0.005576 0.001891 0.046588
3.97608 11.54481 11.12886 0.010707 -0.025008 0.011544
6.16842 10.95123 7.73669 0.007391 -0.000405 0.011133
7.10359 13.23009 7.86052 -0.010166 -0.016060 -0.010711
7.27019 13.06675 9.70182 0.000784 0.021293 -0.029143
5.87933 7.17250 10.77877 0.047440 -0.043156 0.011546
4.81640 8.32797 11.63507 -0.014244 0.006633 0.045940
4.21198 7.45141 10.19757 -0.023697 -0.023055 -0.022844
9.14901 8.78383 10.67449 -0.001800 -0.009946 -0.003469
8.93460 10.03741 9.41137 -0.008779 0.009203 -0.007672
9.69042 10.46383 10.97414 -0.008615 -0.029586 -0.009537
3.27793 10.69751 11.23773 -0.007217 0.001532 -0.008675
3.70233 12.32181 11.85595 -0.003513 0.012709 0.025980
3.86828 11.96270 10.11278 -0.002524 0.005432 0.005600
5.54143 8.96234 9.76388 0.028585 0.037685 -0.002508
7.65611 10.17306 11.08363 -0.012617 0.000437 -0.017267
5.31781 11.13972 11.39954 0.011137 -0.011858 -0.034131
-----------------------------------------------------------------------------------
total drift: -0.007527 0.023379 -0.004027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5237847935 eV
energy without entropy= -116.5355119804 energy(sigma->0) = -116.52769386
d Force = 0.5693953E-03[ 0.407E-03, 0.732E-03] d Energy = 0.5694314E-03-0.361E-07
d Force =-0.4560327E+00[-0.455E+00,-0.457E+00] d Ewald =-0.4560329E+00 0.241E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000569 1 .order -0.000569 -0.000732 -0.000407
(g-gl).g = 0.252E-02 g.g = 0.228E-02 gl.gl = 0.279E-02
g(Force) = 0.228E-02 g(Stress)= 0.000E+00 ortho = 0.105E-03
gamma = 0.90278
trial = 0.30827
opt step = 0.69459 (harmonic = 0.69459) maximal distance =0.00575599
next E = -116.524040 (d E = -0.00082)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1595334E-03 (-0.9469511E-02)
number of electron 53.9999969 magnetization -0.0000001
augmentation part 2.4831097 magnetization -0.0000000
free energy = -0.116523949886E+03 energy without entropy= -0.116535670373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9094940E-04 (-0.1582068E-03)
number of electron 53.9999969 magnetization -0.0000001
augmentation part 2.4831317 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
1.2808
free energy = -0.116524040836E+03 energy without entropy= -0.116535763680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5534421E-05 (-0.6479274E-05)
number of electron 53.9999969 magnetization -0.0000001
augmentation part 2.4831317 magnetization -0.0000000
free energy = -0.116524035301E+03 energy without entropy= -0.116535757578E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4404 3 -58.8578 4 -59.5543 5 -59.5257
6 -59.5179 7 -41.9365 8 -42.0837 9 -42.0298 10 -41.8327
11 -41.8826 12 -41.8602 13 -41.7754 14 -41.8301 15 -41.7677
16 -41.7900 17 -41.8024 18 -41.8106 19 -80.3123 20 -80.2521
21 -80.2259
E-fermi : -6.0267 XC(G=0): -0.2563 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4405 1.00000
2 -24.7986 1.00000
3 -24.7444 1.00000
4 -18.7972 1.00000
5 -17.1211 1.00000
6 -16.7026 1.00000
7 -16.4202 1.00000
8 -14.1632 1.00000
9 -12.9214 1.00000
10 -11.8316 1.00000
11 -11.5694 1.00000
12 -11.4263 1.00000
13 -10.8733 1.00000
14 -10.7999 1.00000
15 -10.6708 1.00000
16 -10.5029 1.00000
17 -10.4093 1.00000
18 -10.2341 1.00000
19 -9.6555 1.00000
20 -8.2907 1.00000
21 -7.7244 1.00000
22 -7.4982 1.00000
23 -6.9190 1.00000
24 -6.8101 1.00000
25 -6.7293 1.00000
26 -6.6135 1.00013
27 -6.1949 0.99986
28 -1.6456 -0.00000
29 -0.5302 0.00000
30 -0.1965 0.00000
31 -0.1357 0.00000
32 0.0465 0.00000
33 0.0907 0.00000
34 0.1097 0.00000
35 0.2487 0.00000
36 0.2970 0.00000
37 0.2987 0.00000
38 0.3469 0.00000
39 0.4545 0.00000
40 0.4590 0.00000
41 0.4668 0.00000
42 0.4811 0.00000
43 0.4986 0.00000
44 0.5161 0.00000
45 0.5629 0.00000
46 0.5952 0.00000
47 0.6620 0.00000
48 0.6735 0.00000
49 0.7010 0.00000
50 0.7203 0.00000
51 0.7435 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 -25.4405 1.00000
2 -24.7986 1.00000
3 -24.7444 1.00000
4 -18.7972 1.00000
5 -17.1211 1.00000
6 -16.7026 1.00000
7 -16.4202 1.00000
8 -14.1632 1.00000
9 -12.9214 1.00000
10 -11.8316 1.00000
11 -11.5694 1.00000
12 -11.4263 1.00000
13 -10.8733 1.00000
14 -10.7999 1.00000
15 -10.6708 1.00000
16 -10.5029 1.00000
17 -10.4093 1.00000
18 -10.2341 1.00000
19 -9.6555 1.00000
20 -8.2907 1.00000
21 -7.7244 1.00000
22 -7.4982 1.00000
23 -6.9190 1.00000
24 -6.8101 1.00000
25 -6.7293 1.00000
26 -6.6135 1.00013
27 -6.1949 0.99986
28 -1.6456 -0.00000
29 -0.5302 0.00000
30 -0.1965 0.00000
31 -0.1357 0.00000
32 0.0465 0.00000
33 0.0907 0.00000
34 0.1098 0.00000
35 0.2487 0.00000
36 0.2970 0.00000
37 0.2988 0.00000
38 0.3470 0.00000
39 0.4545 0.00000
40 0.4591 0.00000
41 0.4668 0.00000
42 0.4812 0.00000
43 0.4986 0.00000
44 0.5162 0.00000
45 0.5630 0.00000
46 0.5953 0.00000
47 0.6621 0.00000
48 0.6736 0.00000
49 0.7011 0.00000
50 0.7204 0.00000
51 0.7435 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 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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
0.015 0.021 0.004 8.123 0.002 0.007 15.163 0.003
-0.000 -0.000 -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 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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
0.015 0.021 0.004 8.123 0.002 0.007 15.163 0.003
-0.000 -0.000 -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 -0.653 1.192 -0.123 0.280 -0.503 0.055
-5.950 3.255 0.486 -0.882 0.088 -0.191 0.341 -0.037
-0.653 0.486 5.204 0.593 0.059 -1.630 -0.301 -0.021
1.192 -0.882 0.593 5.332 0.263 -0.300 -1.664 -0.129
-0.123 0.088 0.059 0.263 5.595 -0.021 -0.129 -1.804
0.280 -0.191 -1.630 -0.300 -0.021 0.534 0.131 0.007
-0.503 0.341 -0.301 -1.664 -0.129 0.131 0.541 0.055
0.055 -0.037 -0.021 -0.129 -1.804 0.007 0.055 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 1204.82447 2139.99166 1288.34831 30.07818 -212.88504 -239.58732
Hartree 1766.66428 2743.73481 2040.71868 3.09300 -186.12029 -199.15903
E(xc) -215.73349 -215.51167 -215.61522 0.26167 -0.03011 -0.00214
Local -3528.82347 -5453.90285 -3901.93207 -31.71203 400.50956 436.70207
n-local -87.81551 -94.08501 -95.60749 -1.62095 -1.64369 -1.93034
augment 13.52456 15.46092 15.65749 0.36673 0.27814 0.46840
Kinetic 843.39518 860.23761 864.53804 -0.60575 -0.24493 3.46434
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0198313 -3.1303797 -2.9481155 -0.1391442 -0.1363493 -0.0440402
in kB -0.4031921 -0.4179519 -0.3936170 -0.0185778 -0.0182046 -0.0058800
external PRESSURE = -0.4049203 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.118E+02 -.237E+02 0.504E+02 0.117E+02 0.250E+02 -.526E+02 0.544E-01 -.132E+01 0.223E+01 -.396E-02 0.521E-03 0.562E-03
0.160E+02 -.363E+01 0.151E+03 -.168E+02 0.115E+01 -.149E+03 0.821E+00 0.264E+01 -.190E+01 0.286E-02 0.639E-02 0.117E-02
-.662E+02 -.189E+03 0.823E+02 0.663E+02 0.189E+03 -.825E+02 -.181E+00 -.473E+00 0.170E+00 -.360E-02 -.491E-02 0.840E-02
0.909E+02 0.210E+03 -.743E+02 -.930E+02 -.215E+03 0.782E+02 0.211E+01 0.495E+01 -.385E+01 -.625E-02 -.141E-02 0.503E-02
-.235E+03 0.542E+02 0.263E+02 0.241E+03 -.557E+02 -.288E+02 -.607E+01 0.150E+01 0.248E+01 0.331E-02 0.414E-02 -.929E-02
0.221E+03 -.998E+02 -.304E+02 -.227E+03 0.102E+03 0.295E+02 0.616E+01 -.202E+01 0.929E+00 0.616E-02 -.131E-02 -.852E-02
0.164E+02 0.159E+02 0.826E+02 -.179E+02 -.180E+02 -.875E+02 0.150E+01 0.216E+01 0.496E+01 -.758E-03 -.243E-03 -.170E-02
-.146E+02 -.538E+02 0.593E+02 0.153E+02 0.570E+02 -.640E+02 -.701E+00 -.320E+01 0.465E+01 -.418E-04 0.238E-02 0.613E-03
-.288E+02 -.606E+02 -.348E+02 0.304E+02 0.631E+02 0.397E+02 -.157E+01 -.238E+01 -.495E+01 0.129E-03 -.399E-03 0.303E-02
-.331E+02 0.769E+02 -.158E+02 0.371E+02 -.808E+02 0.165E+02 -.400E+01 0.388E+01 -.682E+00 -.184E-02 -.315E-03 0.108E-02
0.338E+02 0.177E+02 -.716E+02 -.352E+02 -.157E+02 0.768E+02 0.143E+01 -.198E+01 -.507E+01 -.740E-03 -.636E-03 0.115E-03
0.651E+02 0.561E+02 0.202E+02 -.696E+02 -.586E+02 -.225E+02 0.454E+01 0.248E+01 0.231E+01 -.139E-02 0.119E-03 0.196E-02
-.485E+02 0.704E+02 -.951E+01 0.497E+02 -.758E+02 0.104E+02 -.121E+01 0.539E+01 -.903E+00 0.154E-02 0.139E-03 -.140E-02
-.451E+02 -.937E-01 0.669E+02 0.453E+02 0.108E+01 -.724E+02 -.185E+00 -.975E+00 0.549E+01 0.191E-03 0.536E-03 -.612E-04
-.780E+02 -.299E+02 -.281E+02 0.820E+02 0.331E+02 0.306E+02 -.398E+01 -.315E+01 -.244E+01 0.519E-03 0.188E-02 -.181E-02
0.771E+02 0.323E+02 -.151E+02 -.807E+02 -.366E+02 0.156E+02 0.355E+01 0.426E+01 -.549E+00 0.904E-04 -.131E-02 -.198E-02
0.436E+02 -.591E+02 -.497E+02 -.450E+02 0.631E+02 0.535E+02 0.141E+01 -.401E+01 -.375E+01 0.410E-03 0.124E-02 -.196E-02
0.458E+02 -.434E+02 0.528E+02 -.464E+02 0.456E+02 -.579E+02 0.595E+00 -.215E+01 0.511E+01 0.157E-02 -.111E-02 -.214E-02
0.710E+02 0.150E+03 0.209E+03 -.727E+02 -.149E+03 -.243E+03 0.184E+01 -.258E+00 0.342E+02 -.214E-01 -.109E-01 -.106E-01
-.138E+03 -.350E+00 -.210E+03 0.133E+03 0.609E+01 0.243E+03 0.567E+01 -.571E+01 -.335E+02 0.295E-02 -.185E-01 0.480E-03
0.255E+02 -.114E+03 -.236E+03 -.716E+01 0.119E+03 0.266E+03 -.183E+02 -.505E+01 -.305E+02 -.191E-02 0.118E-02 0.235E-01
-----------------------------------------------------------------------------------------------
0.659E+01 0.545E+01 0.255E+02 -.284E-13 0.426E-13 0.000E+00 -.657E+01 -.541E+01 -.255E+02 -.222E-01 -.225E-01 0.644E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24248 10.37410 10.26465 -0.009834 -0.029352 0.015176
6.46059 11.36726 8.70730 0.061650 0.160902 0.044813
6.96768 12.61178 8.75075 -0.062338 -0.146783 -0.017931
5.09423 7.93109 10.64492 0.023891 0.048088 -0.032664
8.91309 9.84503 10.49883 -0.018783 -0.004313 0.007861
3.97532 11.54488 11.13080 0.020874 -0.012924 0.013626
6.16925 10.95066 7.73759 -0.006024 -0.016703 -0.019990
7.10346 13.22855 7.85800 -0.003184 0.000796 -0.037802
7.26925 13.06828 9.69844 0.015252 0.037451 0.001546
5.88055 7.17311 10.77752 0.044084 -0.043328 0.017321
4.81635 8.32809 11.63375 -0.017840 0.005172 0.057895
4.21395 7.45177 10.19529 -0.035389 -0.029385 -0.023453
9.14745 8.78331 10.67534 -0.002807 -0.024128 0.001483
8.93538 10.03667 9.41257 -0.007322 0.009529 0.001193
9.69048 10.46120 10.97559 0.010307 -0.009407 0.005066
3.27778 10.69768 11.23852 -0.016969 -0.012116 -0.001137
3.70228 12.32126 11.85916 -0.001157 0.005608 0.023072
3.86617 11.96359 10.11572 -0.004976 0.014820 -0.007983
5.54249 8.96281 9.76443 0.029637 0.043717 -0.022502
7.65603 10.17433 11.08361 -0.023754 0.005100 -0.013109
5.31752 11.13989 11.39822 0.004683 -0.002742 -0.012481
-----------------------------------------------------------------------------------
total drift: -0.007698 0.022673 -0.002223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5240353014 eV
energy without entropy= -116.5357575777 energy(sigma->0) = -116.52794273
d Force = 0.2506267E-03[-0.880E-05, 0.510E-03] d Energy = 0.2505078E-03 0.119E-06
d Force =-0.5674501E+00[-0.565E+00,-0.570E+00] d Ewald =-0.5674507E+00 0.563E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3633473E-03 (-0.2830317E-02)
number of electron 53.9999967 magnetization -0.0000001
augmentation part 2.4834642 magnetization -0.0000000
free energy = -0.116524404183E+03 energy without entropy= -0.116536126166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2549467E-04 (-0.4529275E-04)
number of electron 53.9999967 magnetization -0.0000001
augmentation part 2.4836755 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
1.2506
free energy = -0.116524429678E+03 energy without entropy= -0.116536153195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1100861E-05 (-0.2320102E-05)
number of electron 53.9999967 magnetization -0.0000001
augmentation part 2.4836755 magnetization -0.0000000
free energy = -0.116524428577E+03 energy without entropy= -0.116536152190E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4372 3 -58.8545 4 -59.5564 5 -59.5246
6 -59.5180 7 -41.9327 8 -42.0810 9 -42.0281 10 -41.8275
11 -41.8811 12 -41.8577 13 -41.7737 14 -41.8268 15 -41.7697
16 -41.7912 17 -41.7994 18 -41.8110 19 -80.3148 20 -80.2500
21 -80.2262
E-fermi : -6.0264 XC(G=0): -0.2563 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4432 1.00000
2 -24.8009 1.00000
3 -24.7465 1.00000
4 -18.8009 1.00000
5 -17.1220 1.00000
6 -16.7021 1.00000
7 -16.4203 1.00000
8 -14.1609 1.00000
9 -12.9220 1.00000
10 -11.8339 1.00000
11 -11.5704 1.00000
12 -11.4260 1.00000
13 -10.8743 1.00000
14 -10.7999 1.00000
15 -10.6713 1.00000
16 -10.5022 1.00000
17 -10.4100 1.00000
18 -10.2353 1.00000
19 -9.6563 1.00000
20 -8.2878 1.00000
21 -7.7243 1.00000
22 -7.4977 1.00000
23 -6.9208 1.00000
24 -6.8081 1.00000
25 -6.7283 1.00000
26 -6.6129 1.00014
27 -6.1947 0.99986
28 -1.6409 -0.00000
29 -0.5298 0.00000
30 -0.1960 0.00000
31 -0.1354 0.00000
32 0.0467 0.00000
33 0.0901 0.00000
34 0.1100 0.00000
35 0.2490 0.00000
36 0.2979 0.00000
37 0.2987 0.00000
38 0.3477 0.00000
39 0.4558 0.00000
40 0.4589 0.00000
41 0.4671 0.00000
42 0.4815 0.00000
43 0.4987 0.00000
44 0.5160 0.00000
45 0.5626 0.00000
46 0.5961 0.00000
47 0.6617 0.00000
48 0.6734 0.00000
49 0.7017 0.00000
50 0.7191 0.00000
51 0.7426 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 -25.4432 1.00000
2 -24.8009 1.00000
3 -24.7465 1.00000
4 -18.8009 1.00000
5 -17.1220 1.00000
6 -16.7021 1.00000
7 -16.4203 1.00000
8 -14.1609 1.00000
9 -12.9220 1.00000
10 -11.8339 1.00000
11 -11.5704 1.00000
12 -11.4260 1.00000
13 -10.8743 1.00000
14 -10.7999 1.00000
15 -10.6713 1.00000
16 -10.5022 1.00000
17 -10.4100 1.00000
18 -10.2353 1.00000
19 -9.6563 1.00000
20 -8.2878 1.00000
21 -7.7243 1.00000
22 -7.4977 1.00000
23 -6.9208 1.00000
24 -6.8081 1.00000
25 -6.7283 1.00000
26 -6.6129 1.00014
27 -6.1947 0.99986
28 -1.6409 -0.00000
29 -0.5298 0.00000
30 -0.1960 0.00000
31 -0.1354 0.00000
32 0.0467 0.00000
33 0.0901 0.00000
34 0.1101 0.00000
35 0.2490 0.00000
36 0.2979 0.00000
37 0.2988 0.00000
38 0.3477 0.00000
39 0.4559 0.00000
40 0.4589 0.00000
41 0.4671 0.00000
42 0.4815 0.00000
43 0.4987 0.00000
44 0.5160 0.00000
45 0.5627 0.00000
46 0.5962 0.00000
47 0.6618 0.00000
48 0.6735 0.00000
49 0.7018 0.00000
50 0.7192 0.00000
51 0.7426 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 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.251 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -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 38.251 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -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 -0.655 1.193 -0.130 0.281 -0.504 0.058
-5.958 3.260 0.487 -0.882 0.092 -0.192 0.341 -0.039
-0.655 0.487 5.213 0.595 0.060 -1.634 -0.302 -0.021
1.193 -0.882 0.595 5.337 0.261 -0.301 -1.666 -0.128
-0.130 0.092 0.060 0.261 5.599 -0.021 -0.129 -1.806
0.281 -0.192 -1.634 -0.301 -0.021 0.536 0.132 0.007
-0.504 0.341 -0.302 -1.666 -0.129 0.132 0.542 0.054
0.058 -0.039 -0.021 -0.128 -1.806 0.007 0.054 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 1205.08280 2140.38384 1288.23853 29.95040 -212.78155 -239.90280
Hartree 1766.84694 2743.88375 2040.86842 2.90808 -186.07929 -199.28285
E(xc) -215.74384 -215.52229 -215.62673 0.26151 -0.02981 -0.00284
Local -3529.24916 -5454.38746 -3902.02688 -31.37143 400.38416 437.11297
n-local -87.82667 -94.08496 -95.62456 -1.62232 -1.64350 -1.93287
augment 13.52531 15.46042 15.66283 0.36699 0.27748 0.46973
Kinetic 843.41454 860.25820 864.63973 -0.59260 -0.26505 3.49299
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0059405 -3.0643432 -2.9245150 -0.0993595 -0.1375643 -0.0456551
in kB -0.4013375 -0.4091351 -0.3904660 -0.0132660 -0.0183669 -0.0060956
external PRESSURE = -0.4003129 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.118E+02 -.238E+02 0.504E+02 0.118E+02 0.251E+02 -.527E+02 0.713E-01 -.131E+01 0.223E+01 -.298E-02 -.734E-03 0.578E-03
0.162E+02 -.360E+01 0.151E+03 -.169E+02 0.111E+01 -.149E+03 0.825E+00 0.261E+01 -.192E+01 -.175E-02 -.414E-02 -.308E-03
-.664E+02 -.189E+03 0.824E+02 0.665E+02 0.189E+03 -.826E+02 -.182E+00 -.451E+00 0.176E+00 0.323E-03 0.284E-02 0.443E-02
0.909E+02 0.210E+03 -.744E+02 -.930E+02 -.215E+03 0.782E+02 0.211E+01 0.494E+01 -.385E+01 -.418E-02 -.197E-02 0.347E-02
-.235E+03 0.543E+02 0.262E+02 0.241E+03 -.558E+02 -.287E+02 -.607E+01 0.150E+01 0.247E+01 0.121E-02 0.177E-02 -.455E-02
0.221E+03 -.998E+02 -.306E+02 -.227E+03 0.102E+03 0.297E+02 0.616E+01 -.202E+01 0.918E+00 0.314E-02 -.133E-02 -.434E-02
0.164E+02 0.159E+02 0.826E+02 -.179E+02 -.181E+02 -.875E+02 0.150E+01 0.216E+01 0.496E+01 -.438E-03 -.377E-03 -.160E-03
-.146E+02 -.538E+02 0.593E+02 0.152E+02 0.570E+02 -.640E+02 -.700E+00 -.320E+01 0.465E+01 -.315E-04 0.106E-02 0.946E-03
-.287E+02 -.607E+02 -.347E+02 0.303E+02 0.631E+02 0.397E+02 -.156E+01 -.238E+01 -.495E+01 -.154E-03 -.460E-03 0.107E-02
-.331E+02 0.769E+02 -.157E+02 0.371E+02 -.808E+02 0.164E+02 -.400E+01 0.388E+01 -.680E+00 -.164E-02 0.241E-03 0.516E-03
0.338E+02 0.178E+02 -.716E+02 -.352E+02 -.158E+02 0.767E+02 0.143E+01 -.197E+01 -.506E+01 -.298E-03 -.605E-03 -.487E-03
0.650E+02 0.561E+02 0.203E+02 -.696E+02 -.586E+02 -.226E+02 0.453E+01 0.248E+01 0.232E+01 -.274E-03 0.317E-03 0.140E-02
-.485E+02 0.704E+02 -.950E+01 0.497E+02 -.758E+02 0.104E+02 -.121E+01 0.539E+01 -.901E+00 0.763E-03 -.167E-04 -.740E-03
-.451E+02 -.850E-01 0.669E+02 0.453E+02 0.107E+01 -.723E+02 -.188E+00 -.973E+00 0.549E+01 0.461E-04 0.163E-03 -.202E-03
-.780E+02 -.299E+02 -.282E+02 0.820E+02 0.330E+02 0.306E+02 -.399E+01 -.315E+01 -.244E+01 0.302E-03 0.971E-03 -.911E-03
0.771E+02 0.324E+02 -.150E+02 -.807E+02 -.366E+02 0.156E+02 0.355E+01 0.426E+01 -.545E+00 0.233E-03 -.735E-03 -.107E-02
0.436E+02 -.591E+02 -.498E+02 -.450E+02 0.631E+02 0.535E+02 0.141E+01 -.400E+01 -.375E+01 0.225E-03 0.453E-03 -.114E-02
0.459E+02 -.435E+02 0.527E+02 -.465E+02 0.456E+02 -.579E+02 0.600E+00 -.215E+01 0.511E+01 0.808E-03 -.858E-03 -.961E-03
0.709E+02 0.150E+03 0.209E+03 -.727E+02 -.149E+03 -.243E+03 0.182E+01 -.259E+00 0.342E+02 -.150E-01 -.111E-01 -.395E-02
-.138E+03 -.571E+00 -.210E+03 0.133E+03 0.634E+01 0.243E+03 0.569E+01 -.575E+01 -.334E+02 0.196E-02 -.113E-01 0.275E-02
0.256E+02 -.114E+03 -.236E+03 -.720E+01 0.119E+03 0.266E+03 -.184E+02 -.505E+01 -.304E+02 -.246E-02 -.121E-02 0.142E-01
-----------------------------------------------------------------------------------------------
0.658E+01 0.549E+01 0.255E+02 -.426E-13 0.142E-13 0.114E-12 -.656E+01 -.544E+01 -.255E+02 -.202E-01 -.270E-01 0.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24238 10.37444 10.26445 -0.000465 -0.021644 0.019217
6.46039 11.36782 8.70761 0.049750 0.118984 0.027054
6.96778 12.61135 8.74956 -0.051453 -0.103952 -0.009766
5.09474 7.93151 10.64436 0.026043 0.031573 -0.027395
8.91285 9.84474 10.49967 -0.022313 -0.009233 -0.010867
3.97505 11.54485 11.13185 0.020291 -0.002823 0.011148
6.16964 10.95029 7.73794 -0.007110 -0.016320 -0.017428
7.10338 13.22777 7.85653 -0.002309 -0.000851 -0.040571
7.26885 13.06926 9.69673 0.017359 0.037015 0.003714
5.88141 7.17319 10.77698 0.034415 -0.033831 0.017446
4.81623 8.32817 11.63338 -0.016318 0.002160 0.052695
4.21476 7.45181 10.19402 -0.031799 -0.026295 -0.020529
9.14665 8.78292 10.67577 -0.004766 -0.028181 0.003673
8.93574 10.03634 9.41319 -0.006631 0.008822 0.007568
9.69057 10.45981 10.97635 0.017573 -0.000512 0.012023
3.27762 10.69770 11.23891 -0.019730 -0.017420 0.002495
3.70226 12.32101 11.86090 0.001256 -0.000829 0.019243
3.86507 11.96411 10.11717 -0.005623 0.017537 -0.010593
5.54318 8.96328 9.76459 0.026380 0.037766 -0.032089
7.65587 10.17501 11.08353 -0.024419 0.006805 -0.007307
5.31740 11.13996 11.39748 -0.000128 0.001229 0.000269
-----------------------------------------------------------------------------------
total drift: -0.006527 0.024755 0.000226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5244285770 eV
energy without entropy= -116.5361521900 energy(sigma->0) = -116.52833645
d Force = 0.3870865E-03[ 0.337E-03, 0.438E-03] d Energy = 0.3932756E-03-0.619E-05
d Force =-0.5407277E+00[-0.540E+00,-0.541E+00] d Ewald =-0.5407279E+00 0.187E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000393 1 .order -0.000387 -0.000438 -0.000337
(g-gl).g = 0.413E-02 g.g = 0.408E-02 gl.gl = 0.228E-02
g(Force) = 0.408E-02 g(Stress)= 0.000E+00 ortho =-0.228E-04
gamma = 1.81005
trial = 0.10833
opt step = 0.43332 (harmonic = 0.46882) maximal distance =0.00698189
next E = -116.524982 (d E = -0.00095)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2690355E-03 (-0.2586192E-01)
number of electron 53.9999961 magnetization -0.0000000
augmentation part 2.4846969 magnetization -0.0000000
free energy = -0.116524698713E+03 energy without entropy= -0.116536425503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2693872E-03 (-0.4295969E-03)
number of electron 53.9999961 magnetization -0.0000000
augmentation part 2.4853903 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
1.1765
free energy = -0.116524968101E+03 energy without entropy= -0.116536698985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3192836E-04 (-0.1806648E-04)
number of electron 53.9999961 magnetization -0.0000000
augmentation part 2.4851138 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5857
0.9728 2.1986
free energy = -0.116524936172E+03 energy without entropy= -0.116536665506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1973332E-04 (-0.9910276E-05)
number of electron 53.9999961 magnetization -0.0000000
augmentation part 2.4850273 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.3135 1.0430 1.0430
free energy = -0.116524955905E+03 energy without entropy= -0.116536682908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3693435E-06 (-0.1710630E-05)
number of electron 53.9999961 magnetization -0.0000000
augmentation part 2.4850273 magnetization -0.0000000
free energy = -0.116524956275E+03 energy without entropy= -0.116536684557E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7731 2 -58.4291 3 -58.8471 4 -59.5631 5 -59.5210
6 -59.5194 7 -41.9235 8 -42.0751 9 -42.0223 10 -41.8160
11 -41.8790 12 -41.8533 13 -41.7715 14 -41.8173 15 -41.7773
16 -41.7963 17 -41.7930 18 -41.8117 19 -80.3229 20 -80.2466
21 -80.2295
E-fermi : -6.0273 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 -25.4530 1.00000
2 -24.8095 1.00000
3 -24.7537 1.00000
4 -18.8108 1.00000
5 -17.1262 1.00000
6 -16.7020 1.00000
7 -16.4219 1.00000
8 -14.1568 1.00000
9 -12.9253 1.00000
10 -11.8421 1.00000
11 -11.5747 1.00000
12 -11.4268 1.00000
13 -10.8784 1.00000
14 -10.8009 1.00000
15 -10.6740 1.00000
16 -10.5013 1.00000
17 -10.4135 1.00000
18 -10.2401 1.00000
19 -9.6589 1.00000
20 -8.2808 1.00000
21 -7.7255 1.00000
22 -7.4979 1.00000
23 -6.9269 1.00000
24 -6.8042 1.00000
25 -6.7266 1.00000
26 -6.6123 1.00014
27 -6.1955 0.99985
28 -1.6285 -0.00000
29 -0.5295 0.00000
30 -0.1950 0.00000
31 -0.1341 0.00000
32 0.0469 0.00000
33 0.0905 0.00000
34 0.1087 0.00000
35 0.2483 0.00000
36 0.2938 0.00000
37 0.2958 0.00000
38 0.3482 0.00000
39 0.4549 0.00000
40 0.4591 0.00000
41 0.4675 0.00000
42 0.4806 0.00000
43 0.4991 0.00000
44 0.5142 0.00000
45 0.5553 0.00000
46 0.5936 0.00000
47 0.6505 0.00000
48 0.6677 0.00000
49 0.7002 0.00000
50 0.7177 0.00000
51 0.7357 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 -25.4530 1.00000
2 -24.8095 1.00000
3 -24.7537 1.00000
4 -18.8108 1.00000
5 -17.1262 1.00000
6 -16.7020 1.00000
7 -16.4219 1.00000
8 -14.1568 1.00000
9 -12.9253 1.00000
10 -11.8421 1.00000
11 -11.5747 1.00000
12 -11.4268 1.00000
13 -10.8784 1.00000
14 -10.8009 1.00000
15 -10.6740 1.00000
16 -10.5013 1.00000
17 -10.4135 1.00000
18 -10.2401 1.00000
19 -9.6589 1.00000
20 -8.2808 1.00000
21 -7.7255 1.00000
22 -7.4979 1.00000
23 -6.9269 1.00000
24 -6.8042 1.00000
25 -6.7266 1.00000
26 -6.6123 1.00014
27 -6.1955 0.99985
28 -1.6285 -0.00000
29 -0.5295 0.00000
30 -0.1950 0.00000
31 -0.1341 0.00000
32 0.0469 0.00000
33 0.0905 0.00000
34 0.1087 0.00000
35 0.2483 0.00000
36 0.2938 0.00000
37 0.2958 0.00000
38 0.3482 0.00000
39 0.4549 0.00000
40 0.4591 0.00000
41 0.4675 0.00000
42 0.4806 0.00000
43 0.4991 0.00000
44 0.5142 0.00000
45 0.5552 0.00000
46 0.5936 0.00000
47 0.6505 0.00000
48 0.6677 0.00000
49 0.7002 0.00000
50 0.7177 0.00000
51 0.7357 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 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.251 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -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 38.251 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.600 -5.983 -0.659 1.196 -0.147 0.283 -0.505 0.064
-5.983 3.274 0.490 -0.885 0.102 -0.193 0.342 -0.043
-0.659 0.490 5.239 0.601 0.062 -1.643 -0.305 -0.022
1.196 -0.885 0.601 5.351 0.255 -0.304 -1.671 -0.126
-0.147 0.102 0.062 0.255 5.611 -0.022 -0.126 -1.810
0.283 -0.193 -1.643 -0.304 -0.022 0.539 0.133 0.007
-0.505 0.342 -0.305 -1.671 -0.126 0.133 0.544 0.054
0.064 -0.043 -0.022 -0.126 -1.810 0.007 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 1205.84879 2141.55729 1287.91216 29.56587 -212.47539 -240.85193
Hartree 1767.40066 2744.33646 2041.33601 2.34833 -185.95677 -199.66050
E(xc) -215.77083 -215.54981 -215.65752 0.26111 -0.02885 -0.00510
Local -3530.52957 -5455.82836 -3902.35584 -30.33419 400.01179 438.35217
n-local -87.85655 -94.07816 -95.66758 -1.62813 -1.64077 -1.94550
augment 13.52752 15.45920 15.67857 0.36806 0.27536 0.47393
Kinetic 843.47975 860.33535 864.94413 -0.54466 -0.32153 3.58290
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9560990 -2.8238794 -2.8659166 0.0363830 -0.1361673 -0.0540401
in kB -0.3946829 -0.3770296 -0.3826422 0.0048577 -0.0181804 -0.0072152
external PRESSURE = -0.3847849 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.240E+02 0.505E+02 0.119E+02 0.253E+02 -.528E+02 0.129E+00 -.130E+01 0.224E+01 -.900E-03 -.211E-02 0.453E-03
0.166E+02 -.356E+01 0.150E+03 -.174E+02 0.994E+00 -.148E+03 0.839E+00 0.255E+01 -.198E+01 -.666E-03 0.164E-02 0.389E-03
-.667E+02 -.189E+03 0.829E+02 0.669E+02 0.190E+03 -.830E+02 -.189E+00 -.392E+00 0.195E+00 -.203E-02 -.335E-02 -.228E-02
0.911E+02 0.211E+03 -.744E+02 -.932E+02 -.216E+03 0.782E+02 0.212E+01 0.494E+01 -.386E+01 0.682E-04 0.692E-03 -.166E-02
-.235E+03 0.545E+02 0.259E+02 0.241E+03 -.561E+02 -.284E+02 -.608E+01 0.151E+01 0.242E+01 -.206E-02 -.189E-02 0.357E-02
0.221E+03 -.998E+02 -.313E+02 -.227E+03 0.102E+03 0.304E+02 0.618E+01 -.201E+01 0.884E+00 -.239E-02 -.153E-02 0.210E-02
0.163E+02 0.160E+02 0.825E+02 -.178E+02 -.182E+02 -.875E+02 0.149E+01 0.217E+01 0.495E+01 -.120E-03 0.944E-04 0.505E-03
-.145E+02 -.538E+02 0.594E+02 0.152E+02 0.569E+02 -.641E+02 -.697E+00 -.319E+01 0.465E+01 -.204E-03 -.478E-03 0.431E-03
-.287E+02 -.609E+02 -.346E+02 0.302E+02 0.633E+02 0.396E+02 -.155E+01 -.241E+01 -.494E+01 -.395E-03 -.406E-03 -.331E-03
-.330E+02 0.769E+02 -.157E+02 0.370E+02 -.807E+02 0.164E+02 -.398E+01 0.386E+01 -.676E+00 0.394E-03 -.430E-03 -.164E-03
0.339E+02 0.178E+02 -.716E+02 -.353E+02 -.159E+02 0.767E+02 0.144E+01 -.196E+01 -.506E+01 -.234E-03 0.521E-03 0.635E-03
0.649E+02 0.562E+02 0.204E+02 -.695E+02 -.587E+02 -.227E+02 0.452E+01 0.248E+01 0.232E+01 -.658E-03 -.190E-03 -.515E-03
-.484E+02 0.705E+02 -.949E+01 0.496E+02 -.759E+02 0.104E+02 -.120E+01 0.540E+01 -.894E+00 -.245E-03 0.580E-04 0.335E-03
-.452E+02 -.591E-01 0.668E+02 0.454E+02 0.104E+01 -.723E+02 -.196E+00 -.969E+00 0.548E+01 -.290E-03 -.374E-03 0.894E-04
-.782E+02 -.297E+02 -.282E+02 0.822E+02 0.329E+02 0.307E+02 -.401E+01 -.315E+01 -.245E+01 -.271E-03 -.408E-03 0.366E-03
0.771E+02 0.324E+02 -.150E+02 -.807E+02 -.367E+02 0.155E+02 0.355E+01 0.426E+01 -.534E+00 -.186E-03 -.303E-03 0.207E-03
0.435E+02 -.589E+02 -.499E+02 -.449E+02 0.629E+02 0.537E+02 0.140E+01 -.399E+01 -.375E+01 -.370E-03 -.156E-03 0.301E-03
0.460E+02 -.435E+02 0.527E+02 -.466E+02 0.457E+02 -.578E+02 0.612E+00 -.216E+01 0.510E+01 -.263E-03 -.295E-03 -.157E-03
0.707E+02 0.150E+03 0.209E+03 -.724E+02 -.149E+03 -.243E+03 0.177E+01 -.265E+00 0.341E+02 0.292E-02 0.373E-02 0.441E-03
-.138E+03 -.123E+01 -.210E+03 0.133E+03 0.711E+01 0.243E+03 0.576E+01 -.587E+01 -.334E+02 -.358E-02 0.590E-03 0.665E-03
0.257E+02 -.114E+03 -.235E+03 -.731E+01 0.120E+03 0.265E+03 -.184E+02 -.505E+01 -.303E+02 -.106E-03 -.384E-02 -.367E-02
-----------------------------------------------------------------------------------------------
0.654E+01 0.558E+01 0.254E+02 0.568E-13 -.284E-13 0.000E+00 -.653E+01 -.554E+01 -.254E+02 -.116E-01 -.843E-02 0.170E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24208 10.37543 10.26383 0.030578 0.001002 0.027461
6.45976 11.36951 8.70854 0.010514 -0.012645 -0.026610
6.96808 12.61007 8.74599 -0.014343 0.033225 0.013905
5.09627 7.93277 10.64270 0.030532 -0.020466 -0.005711
8.91210 9.84387 10.50222 -0.034427 -0.022523 -0.072009
3.97422 11.54476 11.13502 0.019085 0.026250 0.003567
6.17081 10.94916 7.73900 -0.009648 -0.013603 -0.006463
7.10314 13.22543 7.85211 -0.000123 -0.007537 -0.045869
7.26765 13.07219 9.69160 0.022788 0.034662 0.007895
5.88397 7.17344 10.77535 0.002124 -0.002348 0.018343
4.81586 8.32843 11.63229 -0.010830 -0.008307 0.034353
4.21720 7.45191 10.19018 -0.017565 -0.014894 -0.008438
9.14424 8.78175 10.67709 -0.010282 -0.040508 0.010102
8.93682 10.03536 9.41503 -0.004644 0.007261 0.026133
9.69083 10.45565 10.97863 0.039183 0.026469 0.033098
3.27713 10.69777 11.24010 -0.027152 -0.032103 0.014093
3.70218 12.32026 11.86614 0.009005 -0.020753 0.007674
3.86178 11.96570 10.12152 -0.007272 0.025433 -0.016823
5.54526 8.96468 9.76506 0.014289 0.018372 -0.064871
7.65539 10.17703 11.08329 -0.027902 0.009207 0.009084
5.31703 11.14017 11.39528 -0.013911 0.013808 0.041084
-----------------------------------------------------------------------------------
total drift: -0.001571 0.027880 -0.004834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5249562748 eV
energy without entropy= -116.5366845567 energy(sigma->0) = -116.52886570
d Force = 0.5211217E-03[ 0.327E-04, 0.101E-02] d Energy = 0.5276979E-03-0.658E-05
d Force =-0.1613092E+01[-0.161E+01,-0.162E+01] d Ewald =-0.1613097E+01 0.491E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2603356E-03 (-0.1312420E-02)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4848653 magnetization -0.0000000
free energy = -0.116525216241E+03 energy without entropy= -0.116536947526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1894620E-04 (-0.2701082E-04)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4850592 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0447
1.0447
free energy = -0.116525235187E+03 energy without entropy= -0.116536968075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9333312E-06 (-0.8068503E-06)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4850592 magnetization -0.0000000
free energy = -0.116525234254E+03 energy without entropy= -0.116536966561E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4285 3 -58.8470 4 -59.5632 5 -59.5224
6 -59.5196 7 -41.9225 8 -42.0731 9 -42.0200 10 -41.8170
11 -41.8739 12 -41.8491 13 -41.7705 14 -41.8228 15 -41.7692
16 -41.7912 17 -41.7949 18 -41.8085 19 -80.3229 20 -80.2496
21 -80.2291
E-fermi : -6.0279 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 -25.4539 1.00000
2 -24.8096 1.00000
3 -24.7550 1.00000
4 -18.8110 1.00000
5 -17.1259 1.00000
6 -16.7008 1.00000
7 -16.4212 1.00000
8 -14.1552 1.00000
9 -12.9253 1.00000
10 -11.8415 1.00000
11 -11.5759 1.00000
12 -11.4260 1.00000
13 -10.8768 1.00000
14 -10.8003 1.00000
15 -10.6726 1.00000
16 -10.5003 1.00000
17 -10.4113 1.00000
18 -10.2402 1.00000
19 -9.6588 1.00000
20 -8.2801 1.00000
21 -7.7254 1.00000
22 -7.4991 1.00000
23 -6.9270 1.00000
24 -6.8043 1.00000
25 -6.7279 1.00000
26 -6.6117 1.00015
27 -6.1961 0.99985
28 -1.6267 -0.00000
29 -0.5290 0.00000
30 -0.1939 0.00000
31 -0.1331 0.00000
32 0.0479 0.00000
33 0.0917 0.00000
34 0.1088 0.00000
35 0.2485 0.00000
36 0.2928 0.00000
37 0.2959 0.00000
38 0.3489 0.00000
39 0.4554 0.00000
40 0.4600 0.00000
41 0.4672 0.00000
42 0.4807 0.00000
43 0.4998 0.00000
44 0.5151 0.00000
45 0.5540 0.00000
46 0.5931 0.00000
47 0.6495 0.00000
48 0.6664 0.00000
49 0.7006 0.00000
50 0.7170 0.00000
51 0.7347 0.00000
52 0.7915 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4539 1.00000
2 -24.8096 1.00000
3 -24.7550 1.00000
4 -18.8110 1.00000
5 -17.1259 1.00000
6 -16.7008 1.00000
7 -16.4212 1.00000
8 -14.1552 1.00000
9 -12.9253 1.00000
10 -11.8415 1.00000
11 -11.5759 1.00000
12 -11.4260 1.00000
13 -10.8768 1.00000
14 -10.8003 1.00000
15 -10.6726 1.00000
16 -10.5003 1.00000
17 -10.4113 1.00000
18 -10.2402 1.00000
19 -9.6588 1.00000
20 -8.2801 1.00000
21 -7.7254 1.00000
22 -7.4991 1.00000
23 -6.9270 1.00000
24 -6.8043 1.00000
25 -6.7279 1.00000
26 -6.6117 1.00015
27 -6.1961 0.99985
28 -1.6267 -0.00000
29 -0.5290 0.00000
30 -0.1939 0.00000
31 -0.1331 0.00000
32 0.0479 0.00000
33 0.0917 0.00000
34 0.1087 0.00000
35 0.2484 0.00000
36 0.2928 0.00000
37 0.2959 0.00000
38 0.3489 0.00000
39 0.4554 0.00000
40 0.4600 0.00000
41 0.4672 0.00000
42 0.4807 0.00000
43 0.4998 0.00000
44 0.5151 0.00000
45 0.5540 0.00000
46 0.5930 0.00000
47 0.6494 0.00000
48 0.6663 0.00000
49 0.7006 0.00000
50 0.7170 0.00000
51 0.7347 0.00000
52 0.7915 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.251 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -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 38.251 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.609 -5.988 -0.663 1.197 -0.142 0.284 -0.505 0.063
-5.988 3.277 0.492 -0.885 0.099 -0.194 0.343 -0.042
-0.663 0.492 5.241 0.602 0.062 -1.644 -0.305 -0.021
1.197 -0.885 0.602 5.352 0.259 -0.305 -1.672 -0.128
-0.142 0.099 0.062 0.259 5.617 -0.022 -0.128 -1.813
0.284 -0.194 -1.644 -0.305 -0.022 0.540 0.133 0.007
-0.505 0.343 -0.305 -1.672 -0.128 0.133 0.544 0.054
0.063 -0.042 -0.021 -0.128 -1.813 0.007 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 1205.65073 2141.45736 1288.11960 29.21734 -212.27254 -240.88475
Hartree 1767.17805 2744.27760 2041.53753 2.15797 -185.82715 -199.72713
E(xc) -215.76736 -215.54591 -215.65347 0.26072 -0.02848 -0.00565
Local -3530.11188 -5455.67680 -3902.76656 -29.83092 399.68712 438.44708
n-local -87.83656 -94.06230 -95.65837 -1.62964 -1.63730 -1.93822
augment 13.52847 15.45924 15.67987 0.36930 0.27469 0.47402
Kinetic 843.45425 860.30234 864.91905 -0.52472 -0.33639 3.59114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9601554 -2.8443280 -2.8781987 0.0200453 -0.1400572 -0.0435132
in kB -0.3952245 -0.3797598 -0.3842821 0.0026763 -0.0186997 -0.0058097
external PRESSURE = -0.3864221 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.241E+02 0.505E+02 0.118E+02 0.254E+02 -.527E+02 0.108E+00 -.128E+01 0.224E+01 -.104E-02 -.128E-02 0.225E-02
0.166E+02 -.357E+01 0.150E+03 -.175E+02 0.100E+01 -.148E+03 0.841E+00 0.255E+01 -.198E+01 0.185E-03 -.312E-02 0.257E-02
-.668E+02 -.189E+03 0.829E+02 0.669E+02 0.190E+03 -.831E+02 -.189E+00 -.386E+00 0.188E+00 0.174E-02 0.308E-03 0.559E-02
0.910E+02 0.211E+03 -.743E+02 -.931E+02 -.216E+03 0.782E+02 0.211E+01 0.494E+01 -.385E+01 -.440E-02 -.105E-02 0.434E-02
-.235E+03 0.546E+02 0.259E+02 0.241E+03 -.561E+02 -.284E+02 -.607E+01 0.152E+01 0.245E+01 0.401E-02 0.178E-02 0.151E-02
0.221E+03 -.998E+02 -.313E+02 -.227E+03 0.102E+03 0.305E+02 0.617E+01 -.202E+01 0.880E+00 0.805E-03 -.334E-02 -.476E-02
0.163E+02 0.161E+02 0.825E+02 -.178E+02 -.182E+02 -.875E+02 0.149E+01 0.217E+01 0.495E+01 -.251E-03 -.637E-03 -.278E-03
-.145E+02 -.537E+02 0.595E+02 0.152E+02 0.569E+02 -.641E+02 -.696E+00 -.319E+01 0.465E+01 0.291E-03 0.713E-03 0.775E-03
-.287E+02 -.609E+02 -.346E+02 0.302E+02 0.633E+02 0.395E+02 -.155E+01 -.241E+01 -.493E+01 0.140E-03 -.802E-03 0.120E-02
-.330E+02 0.769E+02 -.157E+02 0.370E+02 -.807E+02 0.164E+02 -.398E+01 0.386E+01 -.677E+00 -.151E-02 0.431E-03 0.534E-03
0.339E+02 0.179E+02 -.715E+02 -.353E+02 -.159E+02 0.766E+02 0.144E+01 -.196E+01 -.505E+01 0.158E-03 -.102E-02 -.129E-02
0.649E+02 0.562E+02 0.204E+02 -.694E+02 -.587E+02 -.227E+02 0.451E+01 0.248E+01 0.232E+01 0.609E-03 0.521E-03 0.172E-02
-.484E+02 0.705E+02 -.951E+01 0.495E+02 -.759E+02 0.104E+02 -.120E+01 0.539E+01 -.896E+00 0.597E-03 0.864E-03 -.221E-03
-.453E+02 -.766E-01 0.668E+02 0.454E+02 0.106E+01 -.723E+02 -.200E+00 -.973E+00 0.548E+01 0.474E-03 0.110E-03 0.497E-04
-.781E+02 -.297E+02 -.282E+02 0.822E+02 0.328E+02 0.307E+02 -.400E+01 -.314E+01 -.245E+01 -.810E-03 -.339E-03 -.111E-02
0.771E+02 0.324E+02 -.150E+02 -.806E+02 -.367E+02 0.155E+02 0.355E+01 0.426E+01 -.531E+00 0.732E-03 -.197E-03 -.892E-03
0.435E+02 -.589E+02 -.499E+02 -.449E+02 0.629E+02 0.537E+02 0.140E+01 -.399E+01 -.376E+01 0.493E-04 0.344E-03 -.693E-03
0.460E+02 -.435E+02 0.526E+02 -.466E+02 0.457E+02 -.577E+02 0.615E+00 -.216E+01 0.510E+01 0.533E-03 -.107E-02 -.170E-03
0.707E+02 0.150E+03 0.209E+03 -.725E+02 -.149E+03 -.243E+03 0.177E+01 -.261E+00 0.341E+02 -.128E-01 -.161E-01 0.146E-01
-.139E+03 -.134E+01 -.210E+03 0.133E+03 0.725E+01 0.243E+03 0.573E+01 -.589E+01 -.334E+02 0.118E-01 -.128E-01 0.147E-02
0.257E+02 -.114E+03 -.235E+03 -.729E+01 0.120E+03 0.265E+03 -.184E+02 -.504E+01 -.303E+02 0.499E-02 -.601E-02 0.205E-02
-----------------------------------------------------------------------------------------------
0.658E+01 0.559E+01 0.253E+02 0.114E-12 -.853E-13 0.114E-12 -.659E+01 -.552E+01 -.254E+02 0.635E-02 -.427E-01 0.292E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24228 10.37563 10.26394 0.017843 0.009777 0.020267
6.45973 11.36973 8.70850 0.008741 -0.021669 -0.024371
6.96801 12.61010 8.74542 -0.010765 0.046430 0.004751
5.09682 7.93284 10.64233 0.016567 -0.016938 -0.003604
8.91167 9.84352 10.50211 -0.015235 -0.017545 -0.035475
3.97423 11.54497 11.13566 0.003529 0.013793 -0.001638
6.17095 10.94883 7.73915 -0.009527 -0.012612 -0.006342
7.10309 13.22492 7.85088 -0.000791 -0.011216 -0.038650
7.26761 13.07305 9.69068 0.022172 0.033061 0.006536
5.88448 7.17346 10.77519 0.003486 -0.000938 0.017285
4.81570 8.32841 11.63236 -0.005668 -0.011674 0.020739
4.21753 7.45180 10.18937 -0.007654 -0.009765 -0.003937
9.14369 8.78119 10.67743 -0.014560 -0.033872 0.007398
8.93699 10.03523 9.41561 -0.006490 0.009629 0.008813
9.69121 10.45507 10.97934 0.022362 0.014441 0.022208
3.27680 10.69751 11.24044 -0.018129 -0.020700 0.013820
3.70224 12.31995 11.86721 0.008378 -0.018440 0.009312
3.86108 11.96621 10.12222 -0.005877 0.025571 -0.013763
5.54578 8.96510 9.76461 0.009619 0.006757 -0.055629
7.65506 10.17749 11.08332 -0.012196 0.004463 0.009620
5.31684 11.14033 11.39520 -0.005804 0.011449 0.042661
-----------------------------------------------------------------------------------
total drift: -0.004221 0.024731 -0.004638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5252342539 eV
energy without entropy= -116.5369665615 energy(sigma->0) = -116.52914502
d Force = 0.2781071E-03[ 0.238E-03, 0.318E-03] d Energy = 0.2779791E-03 0.128E-06
d Force = 0.9055579E-01[ 0.907E-01, 0.904E-01] d Ewald = 0.9055580E-01-0.165E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000278 1 .order -0.000278 -0.000318 -0.000238
(g-gl).g = 0.147E-02 g.g = 0.180E-02 gl.gl = 0.408E-02
g(Force) = 0.180E-02 g(Stress)= 0.000E+00 ortho = 0.101E-03
gamma = 0.36087
trial = 0.17333
opt step = 0.68779 (harmonic = 0.68779) maximal distance =0.00425381
next E = -116.525588 (d E = -0.00063)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1739134E-03 (-0.1145088E-01)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4842552 magnetization -0.0000001
free energy = -0.116525409101E+03 energy without entropy= -0.116537148356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1423449E-03 (-0.2259670E-03)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4848583 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
1.0728
free energy = -0.116525551446E+03 energy without entropy= -0.116537297139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1687810E-04 (-0.7720211E-05)
number of electron 53.9999958 magnetization 0.0000000
augmentation part 2.4847263 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5871
0.9766 2.1977
free energy = -0.116525534568E+03 energy without entropy= -0.116537279628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1016954E-04 (-0.7237553E-05)
number of electron 53.9999958 magnetization 0.0000000
augmentation part 2.4845679 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
2.2943 0.9087 0.9087
free energy = -0.116525544737E+03 energy without entropy= -0.116537287824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3151767E-06 (-0.1215559E-05)
number of electron 53.9999958 magnetization 0.0000000
augmentation part 2.4845679 magnetization -0.0000000
free energy = -0.116525544422E+03 energy without entropy= -0.116537289056E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7691 2 -58.4235 3 -58.8434 4 -59.5721 5 -59.5297
6 -59.5196 7 -41.9194 8 -42.0614 9 -42.0182 10 -41.8207
11 -41.8654 12 -41.8412 13 -41.7685 14 -41.8445 15 -41.7524
16 -41.7742 17 -41.7936 18 -41.8026 19 -80.3233 20 -80.2556
21 -80.2298
E-fermi : -6.0300 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 -25.4566 1.00000
2 -24.8102 1.00000
3 -24.7586 1.00000
4 -18.8094 1.00000
5 -17.1259 1.00000
6 -16.6993 1.00000
7 -16.4199 1.00000
8 -14.1502 1.00000
9 -12.9259 1.00000
10 -11.8408 1.00000
11 -11.5801 1.00000
12 -11.4232 1.00000
13 -10.8726 1.00000
14 -10.8000 1.00000
15 -10.6697 1.00000
16 -10.4995 1.00000
17 -10.4057 1.00000
18 -10.2407 1.00000
19 -9.6575 1.00000
20 -8.2779 1.00000
21 -7.7257 1.00000
22 -7.5029 1.00000
23 -6.9265 1.00000
24 -6.8050 1.00000
25 -6.7317 1.00000
26 -6.6101 1.00016
27 -6.1982 0.99983
28 -1.6203 -0.00000
29 -0.5286 0.00000
30 -0.1920 0.00000
31 -0.1317 0.00000
32 0.0505 0.00000
33 0.0931 0.00000
34 0.1082 0.00000
35 0.2478 0.00000
36 0.2889 0.00000
37 0.2964 0.00000
38 0.3494 0.00000
39 0.4532 0.00000
40 0.4633 0.00000
41 0.4682 0.00000
42 0.4818 0.00000
43 0.5007 0.00000
44 0.5156 0.00000
45 0.5489 0.00000
46 0.5916 0.00000
47 0.6450 0.00000
48 0.6662 0.00000
49 0.6988 0.00000
50 0.7162 0.00000
51 0.7324 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 -25.4566 1.00000
2 -24.8102 1.00000
3 -24.7586 1.00000
4 -18.8094 1.00000
5 -17.1259 1.00000
6 -16.6993 1.00000
7 -16.4199 1.00000
8 -14.1502 1.00000
9 -12.9259 1.00000
10 -11.8408 1.00000
11 -11.5801 1.00000
12 -11.4232 1.00000
13 -10.8726 1.00000
14 -10.8000 1.00000
15 -10.6697 1.00000
16 -10.4995 1.00000
17 -10.4057 1.00000
18 -10.2407 1.00000
19 -9.6575 1.00000
20 -8.2779 1.00000
21 -7.7257 1.00000
22 -7.5029 1.00000
23 -6.9265 1.00000
24 -6.8050 1.00000
25 -6.7317 1.00000
26 -6.6101 1.00016
27 -6.1982 0.99983
28 -1.6203 -0.00000
29 -0.5287 0.00000
30 -0.1920 0.00000
31 -0.1317 0.00000
32 0.0505 0.00000
33 0.0931 0.00000
34 0.1082 0.00000
35 0.2478 0.00000
36 0.2889 0.00000
37 0.2963 0.00000
38 0.3494 0.00000
39 0.4532 0.00000
40 0.4633 0.00000
41 0.4681 0.00000
42 0.4818 0.00000
43 0.5007 0.00000
44 0.5156 0.00000
45 0.5488 0.00000
46 0.5915 0.00000
47 0.6449 0.00000
48 0.6662 0.00000
49 0.6988 0.00000
50 0.7162 0.00000
51 0.7324 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 27.405 -0.005 0.008 -0.000 -0.009 0.016 -0.000
27.405 38.251 -0.007 0.011 -0.000 -0.013 0.022 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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 15.163 0.007 -0.000
0.016 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.405 -0.005 0.008 -0.000 -0.009 0.016 -0.000
27.405 38.251 -0.007 0.011 -0.000 -0.013 0.022 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 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 15.163 0.007 -0.000
0.016 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.629 -6.001 -0.669 1.202 -0.129 0.287 -0.507 0.058
-6.001 3.284 0.495 -0.888 0.092 -0.195 0.344 -0.039
-0.669 0.495 5.245 0.604 0.061 -1.645 -0.306 -0.021
1.202 -0.888 0.604 5.358 0.270 -0.305 -1.674 -0.132
-0.129 0.092 0.061 0.270 5.633 -0.021 -0.132 -1.819
0.287 -0.195 -1.645 -0.305 -0.021 0.540 0.133 0.007
-0.507 0.344 -0.306 -1.674 -0.132 0.133 0.545 0.056
0.058 -0.039 -0.021 -0.132 -1.819 0.007 0.056 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 1205.06053 2141.16133 1288.73529 28.18403 -211.67147 -240.98323
Hartree 1766.52946 2744.09207 2042.09848 1.60847 -185.44736 -199.92847
E(xc) -215.75460 -215.53185 -215.63928 0.25981 -0.02758 -0.00721
Local -3528.89998 -5455.22976 -3903.96478 -28.34848 398.73066 438.73749
n-local -87.77772 -94.01143 -95.62567 -1.63126 -1.62881 -1.91557
augment 13.52817 15.45610 15.68010 0.37291 0.27275 0.47451
Kinetic 843.37296 860.21336 864.82652 -0.46685 -0.38156 3.61395
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9970327 -2.9060371 -2.9452000 -0.0213827 -0.1533706 -0.0085240
in kB -0.4001481 -0.3879989 -0.3932277 -0.0028549 -0.0204772 -0.0011381
external PRESSURE = -0.3937916 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.243E+02 0.504E+02 0.116E+02 0.256E+02 -.526E+02 0.430E-01 -.124E+01 0.223E+01 0.326E-02 -.397E-02 0.841E-03
0.167E+02 -.361E+01 0.150E+03 -.176E+02 0.103E+01 -.148E+03 0.844E+00 0.253E+01 -.198E+01 0.164E-02 -.136E-02 -.915E-04
-.668E+02 -.189E+03 0.830E+02 0.670E+02 0.190E+03 -.832E+02 -.185E+00 -.366E+00 0.178E+00 0.490E-03 -.227E-02 -.146E-02
0.909E+02 0.211E+03 -.742E+02 -.931E+02 -.215E+03 0.781E+02 0.209E+01 0.494E+01 -.384E+01 0.384E-02 -.895E-03 -.177E-02
-.235E+03 0.548E+02 0.258E+02 0.241E+03 -.563E+02 -.282E+02 -.603E+01 0.154E+01 0.251E+01 -.316E-02 -.278E-02 -.912E-04
0.221E+03 -.998E+02 -.315E+02 -.228E+03 0.102E+03 0.306E+02 0.616E+01 -.205E+01 0.861E+00 0.300E-03 0.282E-03 0.304E-02
0.163E+02 0.161E+02 0.825E+02 -.178E+02 -.183E+02 -.875E+02 0.148E+01 0.218E+01 0.494E+01 0.372E-03 -.285E-03 0.204E-03
-.145E+02 -.536E+02 0.595E+02 0.152E+02 0.567E+02 -.642E+02 -.694E+00 -.317E+01 0.465E+01 0.173E-03 -.359E-03 0.149E-03
-.286E+02 -.609E+02 -.345E+02 0.302E+02 0.634E+02 0.394E+02 -.155E+01 -.242E+01 -.493E+01 0.214E-03 -.367E-03 0.176E-03
-.330E+02 0.768E+02 -.157E+02 0.370E+02 -.807E+02 0.164E+02 -.398E+01 0.387E+01 -.680E+00 0.144E-02 -.948E-03 0.204E-04
0.339E+02 0.179E+02 -.714E+02 -.354E+02 -.160E+02 0.764E+02 0.144E+01 -.194E+01 -.503E+01 0.244E-03 0.299E-03 0.148E-02
0.648E+02 0.561E+02 0.204E+02 -.693E+02 -.586E+02 -.227E+02 0.449E+01 0.247E+01 0.232E+01 -.719E-03 -.949E-03 -.713E-03
-.483E+02 0.704E+02 -.958E+01 0.495E+02 -.758E+02 0.105E+02 -.120E+01 0.538E+01 -.902E+00 -.162E-03 -.758E-03 0.912E-05
-.454E+02 -.127E+00 0.669E+02 0.456E+02 0.113E+01 -.724E+02 -.212E+00 -.984E+00 0.551E+01 -.177E-03 -.520E-03 -.396E-03
-.780E+02 -.295E+02 -.283E+02 0.820E+02 0.326E+02 0.307E+02 -.398E+01 -.311E+01 -.244E+01 0.339E-03 -.129E-04 0.297E-03
0.770E+02 0.324E+02 -.149E+02 -.805E+02 -.366E+02 0.155E+02 0.353E+01 0.424E+01 -.524E+00 -.151E-03 -.466E-03 0.466E-03
0.435E+02 -.589E+02 -.501E+02 -.449E+02 0.628E+02 0.538E+02 0.140E+01 -.398E+01 -.377E+01 0.738E-04 0.924E-04 0.461E-03
0.461E+02 -.436E+02 0.525E+02 -.467E+02 0.457E+02 -.576E+02 0.626E+00 -.216E+01 0.509E+01 0.433E-04 0.891E-04 -.203E-03
0.708E+02 0.150E+03 0.209E+03 -.726E+02 -.150E+03 -.243E+03 0.179E+01 -.262E+00 0.342E+02 0.101E-01 0.580E-02 -.721E-02
-.139E+03 -.173E+01 -.210E+03 0.133E+03 0.769E+01 0.243E+03 0.566E+01 -.597E+01 -.334E+02 -.609E-02 0.502E-03 0.162E-02
0.257E+02 -.114E+03 -.235E+03 -.723E+01 0.119E+03 0.265E+03 -.185E+02 -.501E+01 -.302E+02 0.301E-02 -.200E-02 0.272E-02
-----------------------------------------------------------------------------------------------
0.673E+01 0.554E+01 0.253E+02 -.142E-13 -.142E-13 -.114E-12 -.675E+01 -.551E+01 -.253E+02 0.151E-01 -.109E-01 -.458E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24287 10.37623 10.26427 -0.023584 0.039178 -0.003226
6.45963 11.37037 8.70837 0.001607 -0.053999 -0.014770
6.96783 12.61019 8.74373 0.003844 0.091010 -0.013395
5.09845 7.93305 10.64124 -0.028332 -0.005634 0.007167
8.91039 9.84246 10.50178 0.045327 0.001563 0.073365
3.97423 11.54557 11.13756 -0.041684 -0.024907 -0.022275
6.17138 10.94785 7.73960 -0.010423 -0.011452 -0.008285
7.10295 13.22340 7.84721 -0.002624 -0.020010 -0.019152
7.26749 13.07558 9.68795 0.020364 0.028209 0.002812
5.88599 7.17354 10.77471 0.001488 0.007058 0.014138
4.81523 8.32835 11.63259 0.011295 -0.026021 -0.028545
4.21848 7.45149 10.18697 0.028011 0.008848 0.013823
9.14206 8.77952 10.67843 -0.027133 -0.012531 -0.001268
8.93749 10.03486 9.41731 -0.011117 0.016706 -0.042878
9.69233 10.45334 10.98147 -0.031174 -0.023818 -0.012923
3.27585 10.69676 11.24147 0.010555 0.014668 0.011491
3.70241 12.31900 11.87039 0.006227 -0.011696 0.013730
3.85902 11.96775 10.12429 -0.001247 0.023783 -0.002111
5.54733 8.96636 9.76327 -0.007594 -0.035928 -0.031851
7.65409 10.17888 11.08341 0.040871 -0.009327 0.020140
5.31629 11.14079 11.39496 0.015322 0.004301 0.044012
-----------------------------------------------------------------------------------
total drift: -0.005069 0.023150 0.000616
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5255444219 eV
energy without entropy= -116.5372890563 energy(sigma->0) = -116.52945930
d Force = 0.3070710E-03[-0.923E-04, 0.706E-03] d Energy = 0.3101679E-03-0.310E-05
d Force = 0.2705290E+00[ 0.272E+00, 0.269E+00] d Ewald = 0.2705294E+00-0.451E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2330832E-03 (-0.1689040E-02)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4842718 magnetization -0.0000000
free energy = -0.116525777820E+03 energy without entropy= -0.116537522234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1964589E-04 (-0.3208359E-04)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4843472 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
1.0987
free energy = -0.116525797466E+03 energy without entropy= -0.116537542635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1259947E-05 (-0.1006024E-05)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4843472 magnetization -0.0000000
free energy = -0.116525796206E+03 energy without entropy= -0.116537540236E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7691 2 -58.4242 3 -58.8448 4 -59.5701 5 -59.5296
6 -59.5200 7 -41.9207 8 -42.0646 9 -42.0180 10 -41.8203
11 -41.8627 12 -41.8398 13 -41.7687 14 -41.8428 15 -41.7510
16 -41.7733 17 -41.7940 18 -41.8004 19 -80.3229 20 -80.2564
21 -80.2300
E-fermi : -6.0301 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 -25.4550 1.00000
2 -24.8082 1.00000
3 -24.7577 1.00000
4 -18.8054 1.00000
5 -17.1249 1.00000
6 -16.6978 1.00000
7 -16.4191 1.00000
8 -14.1516 1.00000
9 -12.9248 1.00000
10 -11.8387 1.00000
11 -11.5794 1.00000
12 -11.4225 1.00000
13 -10.8704 1.00000
14 -10.7985 1.00000
15 -10.6690 1.00000
16 -10.4987 1.00000
17 -10.4041 1.00000
18 -10.2399 1.00000
19 -9.6554 1.00000
20 -8.2799 1.00000
21 -7.7265 1.00000
22 -7.5027 1.00000
23 -6.9242 1.00000
24 -6.8060 1.00000
25 -6.7317 1.00000
26 -6.6105 1.00016
27 -6.1984 0.99984
28 -1.6237 -0.00000
29 -0.5286 0.00000
30 -0.1921 0.00000
31 -0.1309 0.00000
32 0.0509 0.00000
33 0.0946 0.00000
34 0.1085 0.00000
35 0.2477 0.00000
36 0.2885 0.00000
37 0.2965 0.00000
38 0.3497 0.00000
39 0.4524 0.00000
40 0.4627 0.00000
41 0.4691 0.00000
42 0.4821 0.00000
43 0.5009 0.00000
44 0.5166 0.00000
45 0.5491 0.00000
46 0.5917 0.00000
47 0.6467 0.00000
48 0.6662 0.00000
49 0.6978 0.00000
50 0.7165 0.00000
51 0.7331 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 -25.4550 1.00000
2 -24.8082 1.00000
3 -24.7577 1.00000
4 -18.8054 1.00000
5 -17.1249 1.00000
6 -16.6978 1.00000
7 -16.4191 1.00000
8 -14.1516 1.00000
9 -12.9248 1.00000
10 -11.8387 1.00000
11 -11.5794 1.00000
12 -11.4225 1.00000
13 -10.8704 1.00000
14 -10.7985 1.00000
15 -10.6690 1.00000
16 -10.4987 1.00000
17 -10.4041 1.00000
18 -10.2399 1.00000
19 -9.6554 1.00000
20 -8.2799 1.00000
21 -7.7265 1.00000
22 -7.5027 1.00000
23 -6.9242 1.00000
24 -6.8060 1.00000
25 -6.7317 1.00000
26 -6.6105 1.00016
27 -6.1984 0.99984
28 -1.6237 -0.00000
29 -0.5287 0.00000
30 -0.1921 0.00000
31 -0.1309 0.00000
32 0.0509 0.00000
33 0.0946 0.00000
34 0.1085 0.00000
35 0.2477 0.00000
36 0.2885 0.00000
37 0.2965 0.00000
38 0.3497 0.00000
39 0.4524 0.00000
40 0.4627 0.00000
41 0.4690 0.00000
42 0.4821 0.00000
43 0.5009 0.00000
44 0.5166 0.00000
45 0.5491 0.00000
46 0.5917 0.00000
47 0.6466 0.00000
48 0.6662 0.00000
49 0.6977 0.00000
50 0.7165 0.00000
51 0.7331 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 27.405 -0.005 0.008 -0.000 -0.009 0.016 -0.000
27.405 38.251 -0.007 0.012 -0.000 -0.013 0.022 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.012 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 15.163 0.007 -0.000
0.016 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.405 -0.005 0.008 -0.000 -0.009 0.016 -0.000
27.405 38.251 -0.007 0.012 -0.000 -0.013 0.022 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.012 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 15.163 0.007 -0.000
0.016 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.629 -6.000 -0.669 1.202 -0.126 0.286 -0.507 0.056
-6.000 3.284 0.495 -0.888 0.089 -0.195 0.344 -0.038
-0.669 0.495 5.242 0.604 0.059 -1.644 -0.306 -0.020
1.202 -0.888 0.604 5.360 0.270 -0.305 -1.675 -0.132
-0.126 0.089 0.059 0.270 5.632 -0.021 -0.132 -1.818
0.286 -0.195 -1.644 -0.305 -0.021 0.540 0.133 0.007
-0.507 0.344 -0.306 -1.675 -0.132 0.133 0.545 0.056
0.056 -0.038 -0.020 -0.132 -1.818 0.007 0.056 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 1204.55595 2140.65220 1289.11102 27.83573 -211.41969 -240.92904
Hartree 1766.07460 2743.76929 2042.26628 1.43188 -185.25691 -199.88261
E(xc) -215.74560 -215.52276 -215.62969 0.25957 -0.02722 -0.00725
Local -3527.94058 -5454.43773 -3904.48419 -27.85787 398.29492 438.63551
n-local -87.76312 -94.00027 -95.60113 -1.63716 -1.62886 -1.91566
augment 13.52998 15.45787 15.68032 0.37421 0.27205 0.47459
Kinetic 843.32415 860.16287 864.74277 -0.44821 -0.39118 3.61373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0204670 -2.9743784 -2.9704639 -0.0418511 -0.1568888 -0.0107329
in kB -0.4032770 -0.3971235 -0.3966008 -0.0055877 -0.0209470 -0.0014330
external PRESSURE = -0.3990004 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.243E+02 0.503E+02 0.116E+02 0.256E+02 -.526E+02 0.341E-01 -.124E+01 0.223E+01 -.172E-03 0.975E-03 0.250E-02
0.167E+02 -.374E+01 0.150E+03 -.175E+02 0.117E+01 -.148E+03 0.847E+00 0.255E+01 -.198E+01 0.252E-02 0.399E-02 0.371E-02
-.667E+02 -.189E+03 0.830E+02 0.669E+02 0.190E+03 -.832E+02 -.188E+00 -.383E+00 0.174E+00 0.906E-04 -.607E-02 0.785E-02
0.909E+02 0.210E+03 -.742E+02 -.930E+02 -.215E+03 0.780E+02 0.209E+01 0.494E+01 -.384E+01 -.309E-02 -.752E-03 0.588E-02
-.235E+03 0.549E+02 0.257E+02 0.241E+03 -.564E+02 -.282E+02 -.603E+01 0.154E+01 0.251E+01 0.232E-02 0.244E-02 -.307E-02
0.221E+03 -.997E+02 -.315E+02 -.228E+03 0.102E+03 0.306E+02 0.616E+01 -.204E+01 0.864E+00 0.332E-02 -.166E-02 -.587E-02
0.163E+02 0.161E+02 0.825E+02 -.178E+02 -.183E+02 -.875E+02 0.148E+01 0.218E+01 0.495E+01 0.584E-04 0.277E-03 0.107E-03
-.145E+02 -.535E+02 0.596E+02 0.152E+02 0.567E+02 -.643E+02 -.694E+00 -.316E+01 0.466E+01 0.318E-03 0.349E-03 0.103E-02
-.286E+02 -.609E+02 -.345E+02 0.302E+02 0.634E+02 0.394E+02 -.155E+01 -.242E+01 -.492E+01 -.357E-04 -.167E-02 0.112E-02
-.330E+02 0.768E+02 -.157E+02 0.370E+02 -.807E+02 0.164E+02 -.398E+01 0.386E+01 -.682E+00 -.119E-02 0.121E-03 0.828E-03
0.340E+02 0.179E+02 -.714E+02 -.354E+02 -.160E+02 0.764E+02 0.144E+01 -.194E+01 -.502E+01 0.934E-04 -.642E-03 -.501E-03
0.648E+02 0.561E+02 0.205E+02 -.692E+02 -.586E+02 -.228E+02 0.449E+01 0.247E+01 0.232E+01 -.334E-04 0.113E-03 0.172E-02
-.483E+02 0.704E+02 -.958E+01 0.494E+02 -.758E+02 0.105E+02 -.120E+01 0.538E+01 -.901E+00 0.716E-03 0.795E-03 -.515E-03
-.454E+02 -.141E+00 0.668E+02 0.456E+02 0.114E+01 -.724E+02 -.213E+00 -.985E+00 0.551E+01 0.374E-03 0.205E-03 0.611E-03
-.780E+02 -.295E+02 -.283E+02 0.820E+02 0.325E+02 0.307E+02 -.398E+01 -.310E+01 -.244E+01 -.351E-03 0.435E-03 -.113E-02
0.770E+02 0.324E+02 -.149E+02 -.805E+02 -.366E+02 0.155E+02 0.353E+01 0.424E+01 -.523E+00 0.721E-03 -.304E-03 -.912E-03
0.435E+02 -.588E+02 -.501E+02 -.449E+02 0.628E+02 0.539E+02 0.140E+01 -.398E+01 -.377E+01 0.309E-03 0.475E-03 -.103E-02
0.461E+02 -.436E+02 0.525E+02 -.467E+02 0.458E+02 -.576E+02 0.628E+00 -.216E+01 0.509E+01 0.101E-02 -.994E-03 -.125E-03
0.708E+02 0.150E+03 0.209E+03 -.726E+02 -.150E+03 -.243E+03 0.178E+01 -.251E+00 0.342E+02 -.106E-01 -.451E-02 0.222E-01
-.139E+03 -.186E+01 -.210E+03 0.133E+03 0.785E+01 0.243E+03 0.566E+01 -.599E+01 -.334E+02 0.269E-02 -.907E-02 -.263E-02
0.257E+02 -.114E+03 -.235E+03 -.724E+01 0.119E+03 0.265E+03 -.185E+02 -.501E+01 -.302E+02 0.308E-02 -.567E-02 -.579E-02
-----------------------------------------------------------------------------------------------
0.676E+01 0.556E+01 0.252E+02 0.142E-13 0.142E-13 -.114E-12 -.677E+01 -.551E+01 -.252E+02 0.219E-02 -.212E-01 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24292 10.37673 10.26437 -0.027511 0.030534 -0.005764
6.45961 11.37023 8.70822 0.016705 -0.014060 -0.008633
6.96779 12.61089 8.74300 -0.010231 0.049572 -0.015823
5.09886 7.93309 10.64089 -0.025891 -0.003743 0.002953
8.91024 9.84208 10.50218 0.046438 0.000777 0.072368
3.97393 11.54561 11.13811 -0.043819 -0.022875 -0.017059
6.17147 10.94740 7.73970 -0.011045 -0.012789 -0.011908
7.10288 13.22268 7.84570 -0.001946 -0.014803 -0.019903
7.26760 13.07673 9.68694 0.019518 0.028747 0.001921
5.88657 7.17363 10.77463 0.000283 0.009284 0.012801
4.81513 8.32814 11.63247 0.013538 -0.024933 -0.034535
4.21905 7.45144 10.18617 0.029376 0.008964 0.014800
9.14125 8.77880 10.67879 -0.028570 -0.007857 -0.002343
8.93760 10.03483 9.41764 -0.010855 0.014842 -0.039339
9.69253 10.45253 10.98217 -0.033309 -0.025976 -0.013812
3.27557 10.69658 11.24193 0.013493 0.017705 0.011023
3.70252 12.31857 11.87168 0.004522 -0.012430 0.011769
3.85824 11.96850 10.12505 0.000040 0.022058 0.000923
5.54785 8.96657 9.76254 -0.007205 -0.035637 -0.018840
7.65403 10.17933 11.08359 0.042010 -0.010006 0.018552
5.31619 11.14100 11.39519 0.014458 0.002625 0.040845
-----------------------------------------------------------------------------------
total drift: -0.004278 0.023066 -0.003347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5257962062 eV
energy without entropy= -116.5375402360 energy(sigma->0) = -116.52971088
d Force = 0.2533003E-03[ 0.229E-03, 0.278E-03] d Energy = 0.2517843E-03 0.152E-05
d Force = 0.6379630E+00[ 0.638E+00, 0.638E+00] d Ewald = 0.6379630E+00-0.304E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000252 1 .order -0.000253 -0.000278 -0.000229
(g-gl).g = 0.231E-02 g.g = 0.208E-02 gl.gl = 0.180E-02
g(Force) = 0.208E-02 g(Stress)= 0.000E+00 ortho =-0.179E-03
gamma = 1.28225
trial = 0.15044
opt step = 0.60175 (harmonic = 0.84695) maximal distance =0.00517071
next E = -116.526327 (d E = -0.00078)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2492830E-03 (-0.1502204E-01)
number of electron 53.9999954 magnetization 0.0000000
augmentation part 2.4830434 magnetization -0.0000000
free energy = -0.116526046749E+03 energy without entropy= -0.116537785790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1578662E-03 (-0.2712616E-03)
number of electron 53.9999954 magnetization 0.0000000
augmentation part 2.4832598 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
1.1542
free energy = -0.116526204615E+03 energy without entropy= -0.116537946720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1186688E-04 (-0.9916771E-05)
number of electron 53.9999954 magnetization 0.0000001
augmentation part 2.4832260 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6182
0.9927 2.2438
free energy = -0.116526192749E+03 energy without entropy= -0.116537932786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1232606E-04 (-0.5847491E-05)
number of electron 53.9999954 magnetization 0.0000001
augmentation part 2.4830974 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.3442 1.0324 1.0324
free energy = -0.116526205075E+03 energy without entropy= -0.116537943101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1178200E-05 (-0.1093231E-05)
number of electron 53.9999954 magnetization 0.0000001
augmentation part 2.4830974 magnetization -0.0000000
free energy = -0.116526206253E+03 energy without entropy= -0.116537945452E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7692 2 -58.4266 3 -58.8488 4 -59.5729 5 -59.5326
6 -59.5230 7 -41.9248 8 -42.0676 9 -42.0239 10 -41.8179
11 -41.8601 12 -41.8382 13 -41.7651 14 -41.8406 15 -41.7490
16 -41.7710 17 -41.7917 18 -41.8006 19 -80.3173 20 -80.2575
21 -80.2332
E-fermi : -6.0303 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 -25.4503 1.00000
2 -24.8018 1.00000
3 -24.7559 1.00000
4 -18.7946 1.00000
5 -17.1226 1.00000
6 -16.6945 1.00000
7 -16.4179 1.00000
8 -14.1556 1.00000
9 -12.9225 1.00000
10 -11.8328 1.00000
11 -11.5784 1.00000
12 -11.4205 1.00000
13 -10.8650 1.00000
14 -10.7945 1.00000
15 -10.6674 1.00000
16 -10.4965 1.00000
17 -10.4007 1.00000
18 -10.2384 1.00000
19 -9.6499 1.00000
20 -8.2856 1.00000
21 -7.7286 1.00000
22 -7.5019 1.00000
23 -6.9178 1.00000
24 -6.8087 1.00000
25 -6.7311 1.00000
26 -6.6121 1.00015
27 -6.1986 0.99984
28 -1.6337 -0.00000
29 -0.5287 0.00000
30 -0.1928 0.00000
31 -0.1312 0.00000
32 0.0513 0.00000
33 0.0970 0.00000
34 0.1089 0.00000
35 0.2471 0.00000
36 0.2873 0.00000
37 0.2960 0.00000
38 0.3495 0.00000
39 0.4514 0.00000
40 0.4619 0.00000
41 0.4702 0.00000
42 0.4834 0.00000
43 0.5008 0.00000
44 0.5190 0.00000
45 0.5502 0.00000
46 0.5930 0.00000
47 0.6485 0.00000
48 0.6655 0.00000
49 0.6951 0.00000
50 0.7151 0.00000
51 0.7376 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 -25.4503 1.00000
2 -24.8018 1.00000
3 -24.7559 1.00000
4 -18.7946 1.00000
5 -17.1226 1.00000
6 -16.6945 1.00000
7 -16.4179 1.00000
8 -14.1556 1.00000
9 -12.9225 1.00000
10 -11.8328 1.00000
11 -11.5784 1.00000
12 -11.4205 1.00000
13 -10.8650 1.00000
14 -10.7945 1.00000
15 -10.6674 1.00000
16 -10.4965 1.00000
17 -10.4007 1.00000
18 -10.2384 1.00000
19 -9.6499 1.00000
20 -8.2856 1.00000
21 -7.7286 1.00000
22 -7.5019 1.00000
23 -6.9178 1.00000
24 -6.8087 1.00000
25 -6.7311 1.00000
26 -6.6121 1.00015
27 -6.1986 0.99984
28 -1.6337 -0.00000
29 -0.5287 0.00000
30 -0.1928 0.00000
31 -0.1312 0.00000
32 0.0513 0.00000
33 0.0970 0.00000
34 0.1088 0.00000
35 0.2471 0.00000
36 0.2873 0.00000
37 0.2960 0.00000
38 0.3494 0.00000
39 0.4514 0.00000
40 0.4618 0.00000
41 0.4702 0.00000
42 0.4833 0.00000
43 0.5008 0.00000
44 0.5190 0.00000
45 0.5501 0.00000
46 0.5930 0.00000
47 0.6485 0.00000
48 0.6654 0.00000
49 0.6950 0.00000
50 0.7151 0.00000
51 0.7376 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 27.405 -0.005 0.008 -0.000 -0.009 0.016 -0.000
27.405 38.251 -0.007 0.012 -0.000 -0.013 0.022 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.012 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 15.163 0.007 -0.000
0.016 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.405 -0.005 0.008 -0.000 -0.009 0.016 -0.000
27.405 38.251 -0.007 0.012 -0.000 -0.013 0.022 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.012 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 15.163 0.007 -0.000
0.016 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.620 -5.995 -0.661 1.201 -0.117 0.283 -0.507 0.053
-5.995 3.281 0.490 -0.888 0.084 -0.193 0.344 -0.036
-0.661 0.490 5.232 0.602 0.053 -1.640 -0.305 -0.018
1.201 -0.888 0.602 5.365 0.270 -0.305 -1.677 -0.132
-0.117 0.084 0.053 0.270 5.629 -0.018 -0.132 -1.817
0.283 -0.193 -1.640 -0.305 -0.018 0.538 0.133 0.006
-0.507 0.344 -0.305 -1.677 -0.132 0.133 0.546 0.056
0.053 -0.036 -0.018 -0.132 -1.817 0.006 0.056 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 1203.04088 2139.12452 1290.23700 26.79184 -210.66395 -240.76568
Hartree 1764.75046 2742.82472 2042.74622 0.92512 -184.71512 -199.75927
E(xc) -215.71672 -215.49380 -215.59917 0.25886 -0.02627 -0.00732
Local -3525.11520 -5452.11419 -3906.02266 -26.41457 397.02310 438.34891
n-local -87.72118 -93.96818 -95.54097 -1.65266 -1.63185 -1.91279
augment 13.52951 15.45738 15.67548 0.37803 0.27011 0.47461
Kinetic 843.19357 860.03241 864.50482 -0.39934 -0.42480 3.60944
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0945299 -3.1929868 -3.0551326 -0.1127337 -0.1687783 -0.0121072
in kB -0.4131655 -0.4263109 -0.4079053 -0.0150516 -0.0225344 -0.0016165
external PRESSURE = -0.4157939 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.245E+02 0.502E+02 0.114E+02 0.258E+02 -.524E+02 0.141E-02 -.126E+01 0.225E+01 0.508E-03 -.205E-02 0.774E-03
0.165E+02 -.408E+01 0.150E+03 -.173E+02 0.160E+01 -.148E+03 0.854E+00 0.259E+01 -.198E+01 -.915E-03 -.284E-02 -.161E-02
-.664E+02 -.189E+03 0.829E+02 0.665E+02 0.189E+03 -.831E+02 -.198E+00 -.435E+00 0.169E+00 0.102E-02 0.342E-02 -.261E-02
0.908E+02 0.210E+03 -.741E+02 -.929E+02 -.215E+03 0.779E+02 0.208E+01 0.493E+01 -.383E+01 0.144E-02 -.465E-03 -.132E-02
-.235E+03 0.551E+02 0.256E+02 0.241E+03 -.567E+02 -.281E+02 -.603E+01 0.156E+01 0.251E+01 -.692E-03 -.143E-02 0.218E-02
0.221E+03 -.995E+02 -.315E+02 -.228E+03 0.102E+03 0.306E+02 0.616E+01 -.204E+01 0.864E+00 -.151E-02 0.454E-03 0.315E-02
0.163E+02 0.162E+02 0.825E+02 -.178E+02 -.184E+02 -.875E+02 0.148E+01 0.219E+01 0.495E+01 -.653E-04 -.229E-03 -.401E-03
-.145E+02 -.533E+02 0.597E+02 0.152E+02 0.565E+02 -.644E+02 -.695E+00 -.314E+01 0.468E+01 0.133E-03 0.321E-03 -.209E-03
-.286E+02 -.609E+02 -.344E+02 0.302E+02 0.634E+02 0.393E+02 -.156E+01 -.243E+01 -.492E+01 0.234E-03 0.493E-03 0.448E-03
-.330E+02 0.768E+02 -.158E+02 0.370E+02 -.806E+02 0.165E+02 -.398E+01 0.386E+01 -.685E+00 0.492E-03 -.417E-03 0.545E-04
0.340E+02 0.180E+02 -.713E+02 -.354E+02 -.161E+02 0.762E+02 0.145E+01 -.193E+01 -.501E+01 -.470E-04 0.175E-03 0.819E-03
0.647E+02 0.561E+02 0.205E+02 -.692E+02 -.586E+02 -.228E+02 0.448E+01 0.247E+01 0.233E+01 -.347E-03 -.338E-03 -.247E-03
-.481E+02 0.705E+02 -.959E+01 0.493E+02 -.758E+02 0.105E+02 -.119E+01 0.538E+01 -.899E+00 0.749E-04 -.354E-03 0.354E-03
-.454E+02 -.183E+00 0.668E+02 0.456E+02 0.118E+01 -.723E+02 -.216E+00 -.990E+00 0.550E+01 0.452E-04 -.134E-03 -.247E-03
-.780E+02 -.293E+02 -.283E+02 0.820E+02 0.324E+02 0.308E+02 -.398E+01 -.309E+01 -.244E+01 0.239E-03 0.590E-04 0.424E-03
0.769E+02 0.324E+02 -.149E+02 -.804E+02 -.366E+02 0.155E+02 0.353E+01 0.424E+01 -.521E+00 -.329E-03 -.151E-03 0.476E-03
0.434E+02 -.587E+02 -.502E+02 -.448E+02 0.627E+02 0.540E+02 0.139E+01 -.397E+01 -.378E+01 -.133E-03 0.359E-04 0.345E-03
0.461E+02 -.436E+02 0.524E+02 -.467E+02 0.458E+02 -.575E+02 0.635E+00 -.217E+01 0.508E+01 -.252E-03 0.216E-03 -.158E-03
0.707E+02 0.150E+03 0.209E+03 -.724E+02 -.150E+03 -.243E+03 0.174E+01 -.227E+00 0.342E+02 0.455E-02 0.935E-03 -.691E-02
-.139E+03 -.230E+01 -.210E+03 0.133E+03 0.834E+01 0.243E+03 0.565E+01 -.605E+01 -.334E+02 -.102E-02 0.158E-02 0.315E-02
0.257E+02 -.114E+03 -.234E+03 -.728E+01 0.119E+03 0.265E+03 -.185E+02 -.502E+01 -.302E+02 0.463E-03 0.107E-02 0.511E-02
-----------------------------------------------------------------------------------------------
0.683E+01 0.557E+01 0.251E+02 -.142E-13 -.142E-13 0.568E-13 -.684E+01 -.555E+01 -.251E+02 0.389E-02 0.364E-03 0.357E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24307 10.37826 10.26467 -0.042972 0.008298 -0.011948
6.45954 11.36978 8.70775 0.065168 0.113250 0.012959
6.96766 12.61297 8.74081 -0.054056 -0.082756 -0.015801
5.10008 7.93320 10.63981 -0.025389 0.005879 -0.002468
8.90978 9.84092 10.50341 0.054962 0.002267 0.066935
3.97303 11.54575 11.13976 -0.046845 -0.021260 -0.011977
6.17172 10.94605 7.74002 -0.012436 -0.016304 -0.022984
7.10266 13.22053 7.84116 0.000503 0.001111 -0.024482
7.26791 13.08020 9.68393 0.016571 0.028567 -0.003606
5.88831 7.17387 10.77441 -0.008473 0.019724 0.008625
4.81484 8.32751 11.63210 0.022190 -0.025373 -0.060974
4.22073 7.45128 10.18377 0.038674 0.012171 0.021230
9.13882 8.77664 10.67989 -0.032425 0.009173 -0.007328
8.93792 10.03477 9.41862 -0.008958 0.008914 -0.025405
9.69311 10.45007 10.98428 -0.041928 -0.034547 -0.019926
3.27473 10.69604 11.24334 0.024574 0.028164 0.007007
3.70286 12.31725 11.87556 0.000017 -0.015031 0.004034
3.85589 11.97074 10.12733 0.005227 0.014614 0.012777
5.54942 8.96720 9.76034 -0.013239 -0.043394 0.023782
7.65383 10.18068 11.08413 0.049172 -0.011183 0.023655
5.31590 11.14161 11.39588 0.009663 -0.002285 0.025895
-----------------------------------------------------------------------------------
total drift: -0.009927 0.022334 0.005779
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5262062528 eV
energy without entropy= -116.5379454525 energy(sigma->0) = -116.53011932
d Force = 0.4055632E-03[ 0.125E-03, 0.686E-03] d Energy = 0.4100466E-03-0.448E-05
d Force = 0.1916759E+01[ 0.192E+01, 0.191E+01] d Ewald = 0.1916760E+01-0.831E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4242964E-03 (-0.2748278E-02)
number of electron 53.9999953 magnetization 0.0000001
augmentation part 2.4829859 magnetization 0.0000000
free energy = -0.116526629371E+03 energy without entropy= -0.116538369803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3092545E-04 (-0.4953621E-04)
number of electron 53.9999953 magnetization 0.0000001
augmentation part 2.4829589 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
1.1831
free energy = -0.116526660296E+03 energy without entropy= -0.116538399571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1547357E-05 (-0.1905430E-05)
number of electron 53.9999953 magnetization 0.0000001
augmentation part 2.4829589 magnetization 0.0000000
free energy = -0.116526658749E+03 energy without entropy= -0.116538396452E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7706 2 -58.4266 3 -58.8483 4 -59.5704 5 -59.5307
6 -59.5244 7 -41.9194 8 -42.0663 9 -42.0172 10 -41.8159
11 -41.8614 12 -41.8405 13 -41.7665 14 -41.8299 15 -41.7560
16 -41.7778 17 -41.7928 18 -41.8010 19 -80.3175 20 -80.2534
21 -80.2342
E-fermi : -6.0303 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 -25.4469 1.00000
2 -24.7986 1.00000
3 -24.7534 1.00000
4 -18.7976 1.00000
5 -17.1218 1.00000
6 -16.6941 1.00000
7 -16.4179 1.00000
8 -14.1520 1.00000
9 -12.9198 1.00000
10 -11.8311 1.00000
11 -11.5758 1.00000
12 -11.4187 1.00000
13 -10.8646 1.00000
14 -10.7936 1.00000
15 -10.6679 1.00000
16 -10.4961 1.00000
17 -10.4016 1.00000
18 -10.2371 1.00000
19 -9.6514 1.00000
20 -8.2834 1.00000
21 -7.7288 1.00000
22 -7.5009 1.00000
23 -6.9200 1.00000
24 -6.8079 1.00000
25 -6.7294 1.00000
26 -6.6125 1.00015
27 -6.1985 0.99984
28 -1.6302 -0.00000
29 -0.5293 0.00000
30 -0.1939 0.00000
31 -0.1320 0.00000
32 0.0507 0.00000
33 0.0973 0.00000
34 0.1081 0.00000
35 0.2469 0.00000
36 0.2881 0.00000
37 0.2960 0.00000
38 0.3484 0.00000
39 0.4515 0.00000
40 0.4622 0.00000
41 0.4689 0.00000
42 0.4820 0.00000
43 0.5011 0.00000
44 0.5197 0.00000
45 0.5518 0.00000
46 0.5934 0.00000
47 0.6491 0.00000
48 0.6665 0.00000
49 0.6941 0.00000
50 0.7145 0.00000
51 0.7390 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 -25.4469 1.00000
2 -24.7986 1.00000
3 -24.7534 1.00000
4 -18.7976 1.00000
5 -17.1218 1.00000
6 -16.6941 1.00000
7 -16.4179 1.00000
8 -14.1520 1.00000
9 -12.9198 1.00000
10 -11.8311 1.00000
11 -11.5758 1.00000
12 -11.4187 1.00000
13 -10.8646 1.00000
14 -10.7936 1.00000
15 -10.6679 1.00000
16 -10.4961 1.00000
17 -10.4016 1.00000
18 -10.2371 1.00000
19 -9.6514 1.00000
20 -8.2834 1.00000
21 -7.7288 1.00000
22 -7.5009 1.00000
23 -6.9200 1.00000
24 -6.8079 1.00000
25 -6.7294 1.00000
26 -6.6125 1.00015
27 -6.1985 0.99984
28 -1.6302 -0.00000
29 -0.5293 0.00000
30 -0.1939 0.00000
31 -0.1320 0.00000
32 0.0507 0.00000
33 0.0973 0.00000
34 0.1081 0.00000
35 0.2469 0.00000
36 0.2881 0.00000
37 0.2960 0.00000
38 0.3484 0.00000
39 0.4514 0.00000
40 0.4621 0.00000
41 0.4689 0.00000
42 0.4820 0.00000
43 0.5010 0.00000
44 0.5196 0.00000
45 0.5517 0.00000
46 0.5934 0.00000
47 0.6491 0.00000
48 0.6664 0.00000
49 0.6940 0.00000
50 0.7145 0.00000
51 0.7390 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
19.638 27.405 -0.005 0.008 -0.000 -0.009 0.016 -0.000
27.405 38.251 -0.007 0.012 -0.000 -0.013 0.022 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.012 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
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.405 -0.005 0.008 -0.000 -0.009 0.016 -0.000
27.405 38.251 -0.007 0.012 -0.000 -0.013 0.022 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.012 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
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.607 -5.987 -0.658 1.198 -0.120 0.282 -0.506 0.054
-5.987 3.276 0.489 -0.886 0.086 -0.193 0.343 -0.036
-0.658 0.489 5.227 0.602 0.052 -1.639 -0.305 -0.018
1.198 -0.886 0.602 5.363 0.265 -0.305 -1.676 -0.130
-0.120 0.086 0.052 0.265 5.619 -0.018 -0.130 -1.813
0.282 -0.193 -1.639 -0.305 -0.018 0.538 0.133 0.005
-0.506 0.343 -0.305 -1.676 -0.130 0.133 0.546 0.055
0.054 -0.036 -0.018 -0.130 -1.813 0.005 0.055 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 1202.32899 2138.85299 1290.41547 26.68962 -210.43945 -240.76106
Hartree 1764.22728 2742.40615 2042.90789 0.75487 -184.56754 -199.65900
E(xc) -215.71206 -215.48846 -215.59377 0.25925 -0.02600 -0.00678
Local -3523.89192 -5451.36405 -3906.39801 -26.10170 396.66850 438.23683
n-local -87.73189 -93.96850 -95.52871 -1.65888 -1.62989 -1.92312
augment 13.52978 15.45611 15.67393 0.37819 0.26910 0.47499
Kinetic 843.20217 859.99838 864.45668 -0.40625 -0.43548 3.60215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1035136 -3.1632374 -3.1223797 -0.0849010 -0.1607736 -0.0359927
in kB -0.4143649 -0.4223389 -0.4168838 -0.0113355 -0.0214657 -0.0048056
external PRESSURE = -0.4178626 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.246E+02 0.501E+02 0.113E+02 0.258E+02 -.524E+02 0.155E-01 -.128E+01 0.226E+01 -.296E-02 0.200E-02 0.812E-03
0.164E+02 -.395E+01 0.150E+03 -.172E+02 0.145E+01 -.148E+03 0.833E+00 0.257E+01 -.198E+01 -.349E-02 -.301E-02 0.227E-02
-.663E+02 -.189E+03 0.829E+02 0.665E+02 0.189E+03 -.831E+02 -.183E+00 -.422E+00 0.168E+00 0.229E-02 0.300E-02 0.869E-02
0.908E+02 0.210E+03 -.740E+02 -.929E+02 -.215E+03 0.779E+02 0.209E+01 0.493E+01 -.383E+01 -.413E-02 0.231E-03 0.492E-02
-.235E+03 0.552E+02 0.256E+02 0.241E+03 -.568E+02 -.280E+02 -.604E+01 0.156E+01 0.248E+01 -.324E-03 0.391E-02 -.717E-02
0.221E+03 -.994E+02 -.315E+02 -.227E+03 0.101E+03 0.306E+02 0.617E+01 -.203E+01 0.868E+00 0.264E-02 0.201E-03 -.749E-02
0.163E+02 0.162E+02 0.825E+02 -.178E+02 -.184E+02 -.874E+02 0.148E+01 0.219E+01 0.494E+01 -.534E-03 0.258E-03 0.605E-03
-.145E+02 -.532E+02 0.598E+02 0.152E+02 0.564E+02 -.645E+02 -.696E+00 -.313E+01 0.468E+01 0.206E-03 0.553E-03 0.180E-02
-.286E+02 -.610E+02 -.344E+02 0.302E+02 0.634E+02 0.393E+02 -.156E+01 -.243E+01 -.491E+01 -.481E-03 -.160E-02 0.446E-03
-.330E+02 0.767E+02 -.158E+02 0.370E+02 -.806E+02 0.165E+02 -.398E+01 0.385E+01 -.687E+00 -.133E-02 -.825E-04 0.751E-03
0.340E+02 0.180E+02 -.713E+02 -.354E+02 -.161E+02 0.762E+02 0.145E+01 -.193E+01 -.502E+01 -.662E-03 0.238E-04 0.248E-03
0.647E+02 0.561E+02 0.206E+02 -.692E+02 -.586E+02 -.229E+02 0.449E+01 0.247E+01 0.233E+01 -.101E-02 0.158E-03 0.135E-02
-.481E+02 0.705E+02 -.956E+01 0.492E+02 -.759E+02 0.105E+02 -.118E+01 0.538E+01 -.895E+00 0.844E-03 0.258E-03 -.685E-03
-.454E+02 -.193E+00 0.667E+02 0.456E+02 0.119E+01 -.722E+02 -.213E+00 -.989E+00 0.549E+01 -.474E-05 0.536E-03 0.403E-03
-.781E+02 -.293E+02 -.284E+02 0.821E+02 0.324E+02 0.308E+02 -.399E+01 -.310E+01 -.245E+01 0.431E-03 0.161E-02 -.924E-03
0.769E+02 0.324E+02 -.149E+02 -.804E+02 -.367E+02 0.155E+02 0.353E+01 0.424E+01 -.523E+00 0.667E-04 -.556E-03 -.111E-02
0.434E+02 -.587E+02 -.503E+02 -.448E+02 0.626E+02 0.541E+02 0.138E+01 -.397E+01 -.379E+01 0.247E-04 0.772E-03 -.133E-02
0.461E+02 -.437E+02 0.524E+02 -.467E+02 0.459E+02 -.574E+02 0.635E+00 -.218E+01 0.508E+01 0.905E-03 -.893E-03 -.529E-03
0.705E+02 0.150E+03 0.209E+03 -.722E+02 -.150E+03 -.243E+03 0.171E+01 -.211E+00 0.342E+02 -.129E-01 0.621E-02 0.173E-01
-.139E+03 -.247E+01 -.210E+03 0.133E+03 0.854E+01 0.243E+03 0.567E+01 -.607E+01 -.334E+02 -.109E-01 -.623E-02 -.848E-02
0.258E+02 -.114E+03 -.234E+03 -.733E+01 0.119E+03 0.264E+03 -.184E+02 -.504E+01 -.302E+02 -.317E-02 -.424E-02 -.109E-01
-----------------------------------------------------------------------------------------------
0.684E+01 0.561E+01 0.252E+02 0.568E-13 0.711E-13 0.000E+00 -.681E+01 -.559E+01 -.252E+02 -.345E-01 0.311E-02 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24280 10.37892 10.26470 -0.026319 -0.005714 -0.007608
6.46000 11.37046 8.70767 0.038169 0.063753 0.001072
6.96720 12.61317 8.73982 -0.027636 -0.033546 -0.011735
5.10037 7.93329 10.63937 -0.008265 0.001908 -0.007781
8.91002 9.84048 10.50440 0.031550 -0.003868 0.026178
3.97231 11.54564 11.14032 -0.026825 -0.007208 -0.002457
6.17173 10.94539 7.73998 -0.006178 -0.007836 -0.008038
7.10258 13.21969 7.83918 -0.001495 -0.001363 -0.016015
7.26815 13.08179 9.68271 0.009989 0.020915 -0.017941
5.88893 7.17412 10.77438 -0.012032 0.022212 0.007091
4.81490 8.32707 11.63149 0.019640 -0.018531 -0.054446
4.22170 7.45131 10.18298 0.029506 0.006671 0.017437
9.13762 8.77586 10.68027 -0.028996 0.008488 -0.006303
8.93798 10.03481 9.41881 -0.005481 0.003166 -0.001997
9.69302 10.44884 10.98496 -0.024464 -0.023578 -0.008554
3.27458 10.69605 11.24395 0.017931 0.018887 0.006337
3.70299 12.31662 11.87713 -0.003082 -0.016760 0.000275
3.85501 11.97174 10.12833 0.005601 0.012094 0.013768
5.54994 8.96712 9.75965 -0.010140 -0.028385 0.032815
7.65412 10.18113 11.08453 0.029435 -0.008074 0.018775
5.31586 11.14184 11.39635 -0.000911 -0.003231 0.019125
-----------------------------------------------------------------------------------
total drift: -0.010050 0.021262 0.004907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5266587491 eV
energy without entropy= -116.5383964519 energy(sigma->0) = -116.53057132
d Force = 0.4528151E-03[ 0.367E-03, 0.539E-03] d Energy = 0.4524963E-03 0.319E-06
d Force = 0.8049218E+00[ 0.805E+00, 0.805E+00] d Ewald = 0.8049218E+00-0.687E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000452 1 .order -0.000453 -0.000539 -0.000367
(g-gl).g = 0.236E-02 g.g = 0.311E-02 gl.gl = 0.208E-02
g(Force) = 0.311E-02 g(Stress)= 0.000E+00 ortho = 0.278E-03
gamma = 1.13435
trial = 0.15752
opt step = 0.49382 (harmonic = 0.49382) maximal distance =0.00498110
next E = -116.527051 (d E = -0.00084)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2480771E-03 (-0.1239356E-01)
number of electron 53.9999952 magnetization 0.0000001
augmentation part 2.4824336 magnetization 0.0000000
free energy = -0.116526908374E+03 energy without entropy= -0.116538646658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1307028E-03 (-0.2165287E-03)
number of electron 53.9999952 magnetization 0.0000000
augmentation part 2.4824051 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
1.2203
free energy = -0.116527039076E+03 energy without entropy= -0.116538775510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1062494E-04 (-0.8803054E-05)
number of electron 53.9999952 magnetization 0.0000000
augmentation part 2.4824218 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6128
0.9896 2.2360
free energy = -0.116527028451E+03 energy without entropy= -0.116538762249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5767043E-05 (-0.3493887E-05)
number of electron 53.9999952 magnetization 0.0000000
augmentation part 2.4824218 magnetization 0.0000000
free energy = -0.116527034218E+03 energy without entropy= -0.116538766109E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.8489 4 -59.5683 5 -59.5262
6 -59.5286 7 -41.9104 8 -42.0579 9 -42.0101 10 -41.8104
11 -41.8680 12 -41.8465 13 -41.7633 14 -41.8116 15 -41.7683
16 -41.7916 17 -41.7932 18 -41.8086 19 -80.3139 20 -80.2456
21 -80.2379
E-fermi : -6.0296 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 -25.4398 1.00000
2 -24.7912 1.00000
3 -24.7492 1.00000
4 -18.8041 1.00000
5 -17.1204 1.00000
6 -16.6936 1.00000
7 -16.4183 1.00000
8 -14.1461 1.00000
9 -12.9149 1.00000
10 -11.8278 1.00000
11 -11.5710 1.00000
12 -11.4155 1.00000
13 -10.8645 1.00000
14 -10.7917 1.00000
15 -10.6685 1.00000
16 -10.4947 1.00000
17 -10.4042 1.00000
18 -10.2344 1.00000
19 -9.6553 1.00000
20 -8.2795 1.00000
21 -7.7287 1.00000
22 -7.4986 1.00000
23 -6.9251 1.00000
24 -6.8066 1.00000
25 -6.7248 1.00001
26 -6.6138 1.00014
27 -6.1979 0.99985
28 -1.6237 -0.00000
29 -0.5295 0.00000
30 -0.1953 0.00000
31 -0.1322 0.00000
32 0.0482 0.00000
33 0.0989 0.00000
34 0.1072 0.00000
35 0.2450 0.00000
36 0.2876 0.00000
37 0.2959 0.00000
38 0.3461 0.00000
39 0.4507 0.00000
40 0.4614 0.00000
41 0.4642 0.00000
42 0.4809 0.00000
43 0.4997 0.00000
44 0.5186 0.00000
45 0.5531 0.00000
46 0.5910 0.00000
47 0.6499 0.00000
48 0.6637 0.00000
49 0.6898 0.00000
50 0.7132 0.00000
51 0.7402 0.00000
52 0.7879 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4398 1.00000
2 -24.7912 1.00000
3 -24.7492 1.00000
4 -18.8041 1.00000
5 -17.1204 1.00000
6 -16.6936 1.00000
7 -16.4183 1.00000
8 -14.1461 1.00000
9 -12.9149 1.00000
10 -11.8278 1.00000
11 -11.5710 1.00000
12 -11.4155 1.00000
13 -10.8645 1.00000
14 -10.7917 1.00000
15 -10.6685 1.00000
16 -10.4947 1.00000
17 -10.4042 1.00000
18 -10.2344 1.00000
19 -9.6553 1.00000
20 -8.2795 1.00000
21 -7.7287 1.00000
22 -7.4986 1.00000
23 -6.9251 1.00000
24 -6.8066 1.00000
25 -6.7248 1.00001
26 -6.6138 1.00014
27 -6.1979 0.99985
28 -1.6237 -0.00000
29 -0.5295 0.00000
30 -0.1953 0.00000
31 -0.1322 0.00000
32 0.0482 0.00000
33 0.0989 0.00000
34 0.1072 0.00000
35 0.2450 0.00000
36 0.2876 0.00000
37 0.2959 0.00000
38 0.3461 0.00000
39 0.4507 0.00000
40 0.4614 0.00000
41 0.4642 0.00000
42 0.4809 0.00000
43 0.4997 0.00000
44 0.5185 0.00000
45 0.5530 0.00000
46 0.5910 0.00000
47 0.6499 0.00000
48 0.6637 0.00000
49 0.6898 0.00000
50 0.7132 0.00000
51 0.7401 0.00000
52 0.7879 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.016 -0.001
27.406 38.251 -0.007 0.012 -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 0.012 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 38.251 -0.007 0.012 -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 0.012 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
11.574 -5.967 -0.648 1.196 -0.126 0.278 -0.504 0.056
-5.967 3.265 0.482 -0.885 0.089 -0.190 0.342 -0.038
-0.648 0.482 5.214 0.602 0.047 -1.634 -0.305 -0.016
1.196 -0.885 0.602 5.356 0.255 -0.305 -1.673 -0.126
-0.126 0.089 0.047 0.255 5.597 -0.016 -0.126 -1.805
0.278 -0.190 -1.634 -0.305 -0.016 0.536 0.133 0.005
-0.504 0.342 -0.305 -1.673 -0.126 0.133 0.545 0.053
0.056 -0.038 -0.016 -0.126 -1.805 0.005 0.053 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 1200.80821 2138.27246 1290.79586 26.47062 -209.96302 -240.75086
Hartree 1763.13672 2741.52294 2043.23884 0.40230 -184.26580 -199.45393
E(xc) -215.70191 -215.47670 -215.58221 0.26014 -0.02544 -0.00566
Local -3521.31948 -5449.77619 -3907.19203 -25.43908 395.93034 438.00605
n-local -87.74907 -93.96604 -95.49919 -1.67114 -1.62685 -1.94193
augment 13.52691 15.45073 15.66771 0.37878 0.26693 0.47526
Kinetic 843.21954 859.93838 864.34238 -0.41880 -0.46115 3.58207
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1349366 -3.0902632 -3.2844975 -0.0171727 -0.1450123 -0.0890239
in kB -0.4185604 -0.4125958 -0.4385290 -0.0022928 -0.0193613 -0.0118860
external PRESSURE = -0.4232284 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.246E+02 0.501E+02 0.112E+02 0.259E+02 -.524E+02 0.484E-01 -.132E+01 0.227E+01 -.315E-02 -.749E-03 -.844E-03
0.164E+02 -.369E+01 0.149E+03 -.172E+02 0.112E+01 -.148E+03 0.793E+00 0.252E+01 -.198E+01 -.882E-03 0.400E-02 -.308E-02
-.662E+02 -.189E+03 0.829E+02 0.663E+02 0.190E+03 -.831E+02 -.153E+00 -.393E+00 0.173E+00 -.370E-02 -.199E-02 -.391E-02
0.907E+02 0.210E+03 -.740E+02 -.928E+02 -.215E+03 0.778E+02 0.211E+01 0.492E+01 -.382E+01 -.173E-02 0.805E-03 -.211E-02
-.235E+03 0.554E+02 0.255E+02 0.241E+03 -.570E+02 -.280E+02 -.606E+01 0.156E+01 0.242E+01 0.224E-03 -.128E-03 0.540E-02
0.221E+03 -.992E+02 -.314E+02 -.227E+03 0.101E+03 0.305E+02 0.619E+01 -.201E+01 0.869E+00 -.584E-02 0.539E-03 0.262E-02
0.163E+02 0.163E+02 0.823E+02 -.178E+02 -.185E+02 -.872E+02 0.148E+01 0.220E+01 0.491E+01 -.190E-03 0.797E-03 0.198E-04
-.145E+02 -.531E+02 0.599E+02 0.152E+02 0.562E+02 -.645E+02 -.699E+00 -.311E+01 0.468E+01 -.558E-03 -.338E-03 0.806E-04
-.286E+02 -.610E+02 -.342E+02 0.302E+02 0.634E+02 0.391E+02 -.156E+01 -.244E+01 -.488E+01 -.597E-03 -.604E-04 0.965E-05
-.330E+02 0.767E+02 -.158E+02 0.370E+02 -.805E+02 0.165E+02 -.397E+01 0.385E+01 -.690E+00 -.919E-03 0.420E-03 -.235E-03
0.340E+02 0.180E+02 -.713E+02 -.355E+02 -.161E+02 0.762E+02 0.145E+01 -.192E+01 -.503E+01 -.520E-03 -.935E-05 -.369E-03
0.647E+02 0.562E+02 0.206E+02 -.692E+02 -.587E+02 -.230E+02 0.449E+01 0.248E+01 0.234E+01 0.563E-04 0.606E-03 0.241E-03
-.479E+02 0.706E+02 -.952E+01 0.491E+02 -.760E+02 0.104E+02 -.116E+01 0.539E+01 -.889E+00 0.125E-03 0.316E-03 0.709E-03
-.454E+02 -.211E+00 0.666E+02 0.456E+02 0.119E+01 -.721E+02 -.208E+00 -.988E+00 0.546E+01 -.497E-04 0.134E-03 0.113E-03
-.782E+02 -.293E+02 -.284E+02 0.822E+02 0.324E+02 0.309E+02 -.401E+01 -.311E+01 -.246E+01 -.336E-03 -.570E-04 0.506E-03
0.769E+02 0.325E+02 -.149E+02 -.804E+02 -.368E+02 0.155E+02 0.354E+01 0.426E+01 -.527E+00 -.644E-03 0.284E-03 0.325E-03
0.433E+02 -.586E+02 -.504E+02 -.447E+02 0.625E+02 0.542E+02 0.137E+01 -.396E+01 -.379E+01 -.673E-03 -.246E-03 -.150E-03
0.461E+02 -.438E+02 0.523E+02 -.467E+02 0.460E+02 -.573E+02 0.637E+00 -.219E+01 0.507E+01 -.792E-03 0.536E-04 -.248E-04
0.702E+02 0.150E+03 0.209E+03 -.719E+02 -.149E+03 -.243E+03 0.163E+01 -.175E+00 0.343E+02 -.413E-02 -.839E-02 -.462E-02
-.138E+03 -.285E+01 -.209E+03 0.133E+03 0.897E+01 0.243E+03 0.571E+01 -.613E+01 -.333E+02 0.710E-02 0.158E-02 0.658E-02
0.258E+02 -.114E+03 -.234E+03 -.744E+01 0.119E+03 0.264E+03 -.184E+02 -.509E+01 -.303E+02 -.573E-02 0.346E-02 0.769E-02
-----------------------------------------------------------------------------------------------
0.680E+01 0.568E+01 0.252E+02 -.142E-13 -.711E-13 0.114E-12 -.679E+01 -.566E+01 -.252E+02 -.229E-01 0.103E-02 0.893E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24222 10.38034 10.26476 0.013622 -0.035398 0.001520
6.46100 11.37192 8.70749 -0.019368 -0.044028 -0.022440
6.96622 12.61359 8.73770 0.031678 0.075699 0.002581
5.10098 7.93349 10.63843 0.027236 -0.007223 -0.015685
8.91053 9.83954 10.50652 -0.018894 -0.015304 -0.066083
3.97079 11.54541 11.14152 0.017481 0.023164 0.012774
6.17174 10.94399 7.73988 0.007540 0.010734 0.025574
7.10241 13.21789 7.83495 -0.005329 -0.006039 0.002359
7.26869 13.08518 9.68011 -0.005038 0.001856 -0.051651
5.89026 7.17465 10.77433 -0.020583 0.027756 0.004235
4.81501 8.32612 11.63019 0.014161 -0.004784 -0.040872
4.22375 7.45137 10.18130 0.009555 -0.005575 0.009561
9.13504 8.77418 10.68108 -0.021401 0.006612 -0.005092
8.93811 10.03491 9.41923 0.001803 -0.009223 0.050322
9.69284 10.44620 10.98642 0.014619 0.000906 0.015477
3.27426 10.69605 11.24525 0.003463 -0.001665 0.004184
3.70327 12.31527 11.88047 -0.009675 -0.020398 -0.008359
3.85311 11.97387 10.13046 0.007203 0.005452 0.017640
5.55106 8.96694 9.75818 -0.006053 0.003964 0.055232
7.65475 10.18209 11.08537 -0.015494 -0.000806 0.009228
5.31577 11.14233 11.39736 -0.026526 -0.005700 -0.000506
-----------------------------------------------------------------------------------
total drift: -0.010075 0.020286 0.006390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5270342185 eV
energy without entropy= -116.5387661095 energy(sigma->0) = -116.53094485
d Force = 0.3567639E-03[-0.698E-04, 0.783E-03] d Energy = 0.3754693E-03-0.187E-04
d Force = 0.1720896E+01[ 0.172E+01, 0.172E+01] d Ewald = 0.1720897E+01-0.687E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2738318E-03 (-0.3502471E-02)
number of electron 53.9999952 magnetization 0.0000000
augmentation part 2.4823531 magnetization 0.0000000
free energy = -0.116527302283E+03 energy without entropy= -0.116539035190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3052397E-04 (-0.5543478E-04)
number of electron 53.9999952 magnetization 0.0000000
augmentation part 2.4823215 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
1.2002
free energy = -0.116527332807E+03 energy without entropy= -0.116539065401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1508300E-05 (-0.3021108E-05)
number of electron 53.9999952 magnetization 0.0000000
augmentation part 2.4823215 magnetization 0.0000000
free energy = -0.116527331299E+03 energy without entropy= -0.116539062409E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4296 3 -58.8494 4 -59.5660 5 -59.5247
6 -59.5289 7 -41.9112 8 -42.0619 9 -42.0115 10 -41.8135
11 -41.8702 12 -41.8488 13 -41.7661 14 -41.8107 15 -41.7694
16 -41.7960 17 -41.7980 18 -41.8094 19 -80.3163 20 -80.2424
21 -80.2368
E-fermi : -6.0291 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 -25.4377 1.00000
2 -24.7903 1.00000
3 -24.7470 1.00000
4 -18.8022 1.00000
5 -17.1205 1.00000
6 -16.6953 1.00000
7 -16.4189 1.00000
8 -14.1479 1.00000
9 -12.9140 1.00000
10 -11.8288 1.00000
11 -11.5693 1.00000
12 -11.4144 1.00000
13 -10.8653 1.00000
14 -10.7930 1.00000
15 -10.6684 1.00000
16 -10.4961 1.00000
17 -10.4061 1.00000
18 -10.2327 1.00000
19 -9.6572 1.00000
20 -8.2811 1.00000
21 -7.7289 1.00000
22 -7.4986 1.00000
23 -6.9239 1.00000
24 -6.8065 1.00000
25 -6.7237 1.00001
26 -6.6136 1.00014
27 -6.1974 0.99985
28 -1.6261 -0.00000
29 -0.5301 0.00000
30 -0.1954 0.00000
31 -0.1329 0.00000
32 0.0473 0.00000
33 0.0990 0.00000
34 0.1064 0.00000
35 0.2446 0.00000
36 0.2875 0.00000
37 0.2963 0.00000
38 0.3452 0.00000
39 0.4509 0.00000
40 0.4616 0.00000
41 0.4635 0.00000
42 0.4805 0.00000
43 0.4994 0.00000
44 0.5193 0.00000
45 0.5526 0.00000
46 0.5905 0.00000
47 0.6508 0.00000
48 0.6635 0.00000
49 0.6883 0.00000
50 0.7140 0.00000
51 0.7397 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 -25.4377 1.00000
2 -24.7903 1.00000
3 -24.7470 1.00000
4 -18.8022 1.00000
5 -17.1205 1.00000
6 -16.6953 1.00000
7 -16.4189 1.00000
8 -14.1479 1.00000
9 -12.9140 1.00000
10 -11.8288 1.00000
11 -11.5693 1.00000
12 -11.4144 1.00000
13 -10.8653 1.00000
14 -10.7930 1.00000
15 -10.6684 1.00000
16 -10.4961 1.00000
17 -10.4061 1.00000
18 -10.2327 1.00000
19 -9.6572 1.00000
20 -8.2811 1.00000
21 -7.7289 1.00000
22 -7.4986 1.00000
23 -6.9239 1.00000
24 -6.8065 1.00000
25 -6.7237 1.00001
26 -6.6136 1.00014
27 -6.1974 0.99985
28 -1.6261 -0.00000
29 -0.5301 0.00000
30 -0.1954 0.00000
31 -0.1329 0.00000
32 0.0473 0.00000
33 0.0991 0.00000
34 0.1064 0.00000
35 0.2446 0.00000
36 0.2875 0.00000
37 0.2963 0.00000
38 0.3452 0.00000
39 0.4509 0.00000
40 0.4616 0.00000
41 0.4635 0.00000
42 0.4805 0.00000
43 0.4993 0.00000
44 0.5193 0.00000
45 0.5526 0.00000
46 0.5905 0.00000
47 0.6508 0.00000
48 0.6635 0.00000
49 0.6883 0.00000
50 0.7140 0.00000
51 0.7397 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.016 -0.001
27.406 38.251 -0.007 0.012 -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 0.012 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 15.165
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 38.251 -0.007 0.012 -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 0.012 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.559 -5.958 -0.649 1.192 -0.127 0.279 -0.503 0.057
-5.958 3.260 0.483 -0.882 0.090 -0.191 0.341 -0.038
-0.649 0.483 5.210 0.602 0.048 -1.632 -0.305 -0.016
1.192 -0.882 0.602 5.352 0.253 -0.305 -1.672 -0.125
-0.127 0.090 0.048 0.253 5.588 -0.017 -0.125 -1.802
0.279 -0.191 -1.632 -0.305 -0.017 0.535 0.133 0.005
-0.503 0.341 -0.305 -1.672 -0.125 0.133 0.544 0.053
0.057 -0.038 -0.016 -0.125 -1.802 0.005 0.053 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 1199.89216 2138.12451 1291.09777 26.21943 -209.73826 -240.76752
Hartree 1762.52590 2741.26949 2043.36249 0.17151 -184.08489 -199.43675
E(xc) -215.70243 -215.47623 -215.58153 0.26012 -0.02540 -0.00554
Local -3519.82354 -5449.35201 -3907.57942 -24.96148 395.53558 438.00555
n-local -87.77243 -93.97972 -95.51825 -1.67358 -1.62712 -1.94487
augment 13.52881 15.44996 15.66707 0.37958 0.26586 0.47534
Kinetic 843.27515 859.92830 864.34317 -0.42070 -0.46873 3.57705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1322258 -3.0915529 -3.2645464 -0.0251145 -0.1429490 -0.0967436
in kB -0.4181984 -0.4127680 -0.4358652 -0.0033532 -0.0190858 -0.0129167
external PRESSURE = -0.4222772 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.112E+02 -.248E+02 0.501E+02 0.112E+02 0.260E+02 -.523E+02 0.521E-01 -.132E+01 0.227E+01 -.403E-02 0.144E-02 0.390E-04
0.163E+02 -.373E+01 0.149E+03 -.171E+02 0.117E+01 -.147E+03 0.782E+00 0.252E+01 -.198E+01 -.807E-03 0.387E-02 0.300E-02
-.660E+02 -.189E+03 0.829E+02 0.662E+02 0.189E+03 -.830E+02 -.155E+00 -.412E+00 0.158E+00 0.437E-03 -.130E-02 0.846E-02
0.907E+02 0.210E+03 -.739E+02 -.928E+02 -.215E+03 0.777E+02 0.211E+01 0.492E+01 -.382E+01 -.572E-02 0.114E-02 0.263E-02
-.235E+03 0.555E+02 0.255E+02 0.241E+03 -.571E+02 -.280E+02 -.607E+01 0.157E+01 0.243E+01 0.239E-02 0.488E-02 -.453E-02
0.221E+03 -.991E+02 -.313E+02 -.227E+03 0.101E+03 0.305E+02 0.620E+01 -.201E+01 0.872E+00 0.165E-02 -.112E-02 -.917E-02
0.163E+02 0.164E+02 0.823E+02 -.178E+02 -.186E+02 -.872E+02 0.148E+01 0.221E+01 0.491E+01 -.850E-03 0.181E-04 -.540E-03
-.145E+02 -.530E+02 0.599E+02 0.152E+02 0.561E+02 -.646E+02 -.700E+00 -.310E+01 0.469E+01 0.182E-03 0.627E-03 0.179E-02
-.286E+02 -.610E+02 -.342E+02 0.302E+02 0.634E+02 0.390E+02 -.156E+01 -.244E+01 -.488E+01 -.469E-03 -.170E-02 0.103E-02
-.330E+02 0.767E+02 -.159E+02 0.370E+02 -.805E+02 0.166E+02 -.398E+01 0.385E+01 -.696E+00 -.140E-02 -.883E-04 0.491E-03
0.341E+02 0.180E+02 -.713E+02 -.355E+02 -.161E+02 0.763E+02 0.146E+01 -.192E+01 -.503E+01 -.914E-03 -.547E-04 0.158E-04
0.647E+02 0.562E+02 0.207E+02 -.692E+02 -.587E+02 -.230E+02 0.449E+01 0.248E+01 0.235E+01 -.964E-03 0.661E-03 0.132E-02
-.478E+02 0.706E+02 -.952E+01 0.490E+02 -.760E+02 0.104E+02 -.115E+01 0.539E+01 -.889E+00 0.136E-02 0.226E-03 -.596E-03
-.454E+02 -.246E+00 0.666E+02 0.456E+02 0.123E+01 -.721E+02 -.207E+00 -.993E+00 0.546E+01 0.272E-03 0.769E-03 -.533E-03
-.782E+02 -.292E+02 -.284E+02 0.822E+02 0.324E+02 0.309E+02 -.402E+01 -.311E+01 -.247E+01 0.234E-03 0.147E-02 -.129E-02
0.769E+02 0.325E+02 -.149E+02 -.804E+02 -.368E+02 0.155E+02 0.354E+01 0.426E+01 -.528E+00 -.103E-03 -.683E-03 -.147E-02
0.433E+02 -.586E+02 -.505E+02 -.447E+02 0.625E+02 0.543E+02 0.137E+01 -.396E+01 -.380E+01 -.200E-03 0.129E-02 -.125E-02
0.460E+02 -.438E+02 0.522E+02 -.467E+02 0.460E+02 -.573E+02 0.639E+00 -.220E+01 0.507E+01 0.706E-03 -.107E-02 -.109E-02
0.701E+02 0.149E+03 0.209E+03 -.717E+02 -.149E+03 -.243E+03 0.161E+01 -.185E+00 0.343E+02 -.145E-01 -.163E-02 0.558E-02
-.138E+03 -.309E+01 -.209E+03 0.133E+03 0.926E+01 0.243E+03 0.570E+01 -.615E+01 -.333E+02 -.600E-02 -.870E-02 -.133E-01
0.258E+02 -.114E+03 -.234E+03 -.741E+01 0.119E+03 0.264E+03 -.184E+02 -.509E+01 -.303E+02 0.252E-02 -.348E-02 -.124E-01
-----------------------------------------------------------------------------------------------
0.683E+01 0.572E+01 0.252E+02 -.853E-13 -.711E-13 -.114E-12 -.681E+01 -.569E+01 -.252E+02 -.262E-01 -.344E-02 -.218E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24205 10.38075 10.26481 0.024135 -0.034077 0.008744
6.46134 11.37226 8.70714 -0.016345 -0.026185 -0.009684
6.96601 12.61464 8.73655 0.021418 0.041962 -0.009455
5.10162 7.93352 10.63773 0.028105 -0.007874 -0.017183
8.91061 9.83885 10.50699 -0.034730 -0.013492 -0.057229
3.97013 11.54553 11.14233 0.029532 0.021110 0.016681
6.17183 10.94332 7.74010 0.009369 0.013062 0.023450
7.10225 13.21682 7.83261 -0.005200 0.001214 0.000461
7.26893 13.08710 9.67809 -0.005286 0.004826 -0.045847
5.89078 7.17524 10.77434 -0.011956 0.018736 0.003073
4.81523 8.32554 11.62902 0.009124 0.003008 -0.026547
4.22500 7.45134 10.18046 -0.000035 -0.012317 0.004030
9.13337 8.77332 10.68148 -0.017217 0.002132 -0.005965
8.93820 10.03486 9.42001 0.003661 -0.010106 0.044911
9.69289 10.44474 10.98741 0.020991 0.001954 0.017515
3.27413 10.69604 11.24602 -0.001489 -0.005943 0.002065
3.70333 12.31429 11.88225 -0.014876 -0.013581 -0.004611
3.85213 11.97513 10.13185 0.007029 0.004284 0.016509
5.55161 8.96689 9.75795 0.001118 0.018099 0.045965
7.65494 10.18262 11.08594 -0.025062 0.003059 0.003299
5.31543 11.14253 11.39791 -0.022286 -0.009871 -0.010181
-----------------------------------------------------------------------------------
total drift: -0.007811 0.021224 0.006649
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5273312988 eV
energy without entropy= -116.5390624092 energy(sigma->0) = -116.53124167
d Force = 0.2874925E-03[ 0.249E-03, 0.326E-03] d Energy = 0.2970804E-03-0.959E-05
d Force = 0.7621036E+00[ 0.763E+00, 0.762E+00] d Ewald = 0.7621035E+00 0.514E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000297 1 .order -0.000287 -0.000326 -0.000249
(g-gl).g = 0.260E-02 g.g = 0.163E-02 gl.gl = 0.311E-02
g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho =-0.208E-03
gamma = 0.83578
trial = 0.22478
opt step = 0.89911 (harmonic = 0.94508) maximal distance =0.00766037
next E = -116.527720 (d E = -0.00069)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6643308E-04 (-0.3118636E-01)
number of electron 53.9999953 magnetization 0.0000000
augmentation part 2.4822801 magnetization 0.0000000
free energy = -0.116527399240E+03 energy without entropy= -0.116539131884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2651293E-03 (-0.4791528E-03)
number of electron 53.9999953 magnetization 0.0000000
augmentation part 2.4821798 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
1.2173
free energy = -0.116527664370E+03 energy without entropy= -0.116539395886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2413335E-04 (-0.2680383E-04)
number of electron 53.9999953 magnetization 0.0000000
augmentation part 2.4822297 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
0.9636 2.2264
free energy = -0.116527640236E+03 energy without entropy= -0.116539368106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2232872E-04 (-0.8356856E-05)
number of electron 53.9999953 magnetization -0.0000000
augmentation part 2.4821405 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
2.3687 1.0418 1.0418
free energy = -0.116527662565E+03 energy without entropy= -0.116539388521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1479402E-05 (-0.1307275E-05)
number of electron 53.9999953 magnetization -0.0000000
augmentation part 2.4821405 magnetization 0.0000000
free energy = -0.116527664044E+03 energy without entropy= -0.116539390796E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7818 2 -58.4347 3 -58.8524 4 -59.5591 5 -59.5190
6 -59.5280 7 -41.9145 8 -42.0635 9 -42.0252 10 -41.8186
11 -41.8807 12 -41.8561 13 -41.7682 14 -41.8154 15 -41.7739
16 -41.8041 17 -41.8038 18 -41.8170 19 -80.3190 20 -80.2303
21 -80.2352
E-fermi : -6.0261 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 -25.4311 1.00000
2 -24.7878 1.00000
3 -24.7388 1.00000
4 -18.7962 1.00000
5 -17.1203 1.00000
6 -16.7000 1.00000
7 -16.4196 1.00000
8 -14.1534 1.00000
9 -12.9111 1.00000
10 -11.8312 1.00000
11 -11.5639 1.00000
12 -11.4103 1.00000
13 -10.8668 1.00000
14 -10.7962 1.00000
15 -10.6668 1.00000
16 -10.4994 1.00000
17 -10.4106 1.00000
18 -10.2262 1.00000
19 -9.6634 1.00000
20 -8.2855 1.00000
21 -7.7284 1.00000
22 -7.4978 1.00000
23 -6.9199 1.00000
24 -6.8050 1.00000
25 -6.7191 1.00001
26 -6.6120 1.00014
27 -6.1943 0.99986
28 -1.6337 -0.00000
29 -0.5309 0.00000
30 -0.1954 0.00000
31 -0.1339 0.00000
32 0.0455 0.00000
33 0.0976 0.00000
34 0.1053 0.00000
35 0.2439 0.00000
36 0.2868 0.00000
37 0.2934 0.00000
38 0.3431 0.00000
39 0.4520 0.00000
40 0.4609 0.00000
41 0.4637 0.00000
42 0.4799 0.00000
43 0.4978 0.00000
44 0.5193 0.00000
45 0.5520 0.00000
46 0.5894 0.00000
47 0.6491 0.00000
48 0.6595 0.00000
49 0.6822 0.00000
50 0.7152 0.00000
51 0.7401 0.00000
52 0.7856 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4311 1.00000
2 -24.7878 1.00000
3 -24.7388 1.00000
4 -18.7962 1.00000
5 -17.1203 1.00000
6 -16.7000 1.00000
7 -16.4196 1.00000
8 -14.1534 1.00000
9 -12.9111 1.00000
10 -11.8312 1.00000
11 -11.5639 1.00000
12 -11.4103 1.00000
13 -10.8668 1.00000
14 -10.7962 1.00000
15 -10.6668 1.00000
16 -10.4994 1.00000
17 -10.4106 1.00000
18 -10.2262 1.00000
19 -9.6634 1.00000
20 -8.2855 1.00000
21 -7.7284 1.00000
22 -7.4978 1.00000
23 -6.9199 1.00000
24 -6.8050 1.00000
25 -6.7191 1.00001
26 -6.6120 1.00014
27 -6.1943 0.99986
28 -1.6337 -0.00000
29 -0.5309 0.00000
30 -0.1954 0.00000
31 -0.1338 0.00000
32 0.0456 0.00000
33 0.0977 0.00000
34 0.1053 0.00000
35 0.2439 0.00000
36 0.2868 0.00000
37 0.2935 0.00000
38 0.3431 0.00000
39 0.4520 0.00000
40 0.4609 0.00000
41 0.4638 0.00000
42 0.4800 0.00000
43 0.4978 0.00000
44 0.5194 0.00000
45 0.5520 0.00000
46 0.5894 0.00000
47 0.6491 0.00000
48 0.6595 0.00000
49 0.6822 0.00000
50 0.7152 0.00000
51 0.7401 0.00000
52 0.7856 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.638 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 0.022 -0.001
-0.005 -0.007 4.353 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 4.354 -0.000 0.002 8.124
-0.009 -0.013 8.122 0.004 -0.000 15.161 0.007 -0.000
0.015 0.022 0.004 8.123 0.002 0.007 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
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 0.022 -0.001
-0.005 -0.007 4.353 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 4.354 -0.000 0.002 8.124
-0.009 -0.013 8.122 0.004 -0.000 15.161 0.007 -0.000
0.015 0.022 0.004 8.123 0.002 0.007 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.511 -5.930 -0.652 1.182 -0.132 0.280 -0.499 0.058
-5.930 3.243 0.485 -0.876 0.093 -0.191 0.339 -0.039
-0.652 0.485 5.196 0.602 0.051 -1.627 -0.305 -0.017
1.182 -0.876 0.602 5.336 0.247 -0.304 -1.666 -0.123
-0.132 0.093 0.051 0.247 5.559 -0.017 -0.123 -1.791
0.280 -0.191 -1.627 -0.304 -0.017 0.533 0.133 0.005
-0.499 0.339 -0.305 -1.666 -0.123 0.133 0.542 0.052
0.058 -0.039 -0.017 -0.123 -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 1197.14499 2137.67750 1291.99918 25.46808 -209.06276 -240.81490
Hartree 1760.70955 2740.51126 2043.69078 -0.50302 -183.54754 -199.39112
E(xc) -215.70767 -215.47839 -215.58316 0.26014 -0.02524 -0.00511
Local -3515.37301 -5448.08299 -3908.68475 -23.54339 394.35553 438.00982
n-local -87.83893 -94.01678 -95.56874 -1.67914 -1.62232 -1.95184
augment 13.53132 15.44487 15.66233 0.38215 0.26249 0.47518
Kinetic 843.42291 859.89354 864.32064 -0.42686 -0.49929 3.55623
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1666952 -3.1068501 -3.2195663 -0.0420337 -0.1391242 -0.1217380
in kB -0.4228006 -0.4148104 -0.4298597 -0.0056121 -0.0185751 -0.0162538
external PRESSURE = -0.4224902 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.252E+02 0.500E+02 0.111E+02 0.264E+02 -.523E+02 0.629E-01 -.130E+01 0.229E+01 -.154E-02 -.277E-02 -.932E-03
0.160E+02 -.383E+01 0.149E+03 -.167E+02 0.134E+01 -.147E+03 0.752E+00 0.252E+01 -.195E+01 -.155E-02 -.173E-02 -.448E-02
-.655E+02 -.189E+03 0.828E+02 0.656E+02 0.189E+03 -.829E+02 -.151E+00 -.470E+00 0.128E+00 -.319E-03 0.372E-02 -.502E-02
0.907E+02 0.210E+03 -.737E+02 -.927E+02 -.215E+03 0.775E+02 0.212E+01 0.493E+01 -.381E+01 0.236E-03 -.261E-03 -.176E-02
-.235E+03 0.558E+02 0.255E+02 0.241E+03 -.574E+02 -.280E+02 -.607E+01 0.159E+01 0.243E+01 -.104E-02 -.221E-02 0.138E-02
0.221E+03 -.988E+02 -.312E+02 -.227E+03 0.101E+03 0.303E+02 0.621E+01 -.201E+01 0.873E+00 -.392E-02 0.686E-03 0.310E-02
0.163E+02 0.165E+02 0.822E+02 -.178E+02 -.187E+02 -.871E+02 0.149E+01 0.222E+01 0.490E+01 -.274E-03 -.170E-03 -.691E-03
-.145E+02 -.527E+02 0.602E+02 0.152E+02 0.558E+02 -.649E+02 -.702E+00 -.307E+01 0.472E+01 -.118E-03 0.217E-03 -.258E-03
-.286E+02 -.610E+02 -.341E+02 0.302E+02 0.635E+02 0.390E+02 -.158E+01 -.246E+01 -.488E+01 -.332E-04 0.690E-03 0.406E-04
-.331E+02 0.767E+02 -.160E+02 0.371E+02 -.806E+02 0.167E+02 -.399E+01 0.386E+01 -.711E+00 -.887E-03 0.647E-03 -.348E-03
0.342E+02 0.181E+02 -.713E+02 -.357E+02 -.161E+02 0.764E+02 0.147E+01 -.192E+01 -.505E+01 0.285E-04 -.388E-03 -.888E-03
0.647E+02 0.563E+02 0.208E+02 -.692E+02 -.588E+02 -.231E+02 0.450E+01 0.249E+01 0.236E+01 0.606E-03 0.489E-03 0.210E-03
-.476E+02 0.708E+02 -.952E+01 0.487E+02 -.762E+02 0.104E+02 -.112E+01 0.541E+01 -.892E+00 -.200E-03 0.197E-03 0.628E-04
-.454E+02 -.345E+00 0.666E+02 0.456E+02 0.134E+01 -.721E+02 -.206E+00 -.101E+01 0.547E+01 -.178E-03 -.261E-03 -.748E-04
-.782E+02 -.291E+02 -.285E+02 0.823E+02 0.322E+02 0.311E+02 -.402E+01 -.311E+01 -.248E+01 -.180E-03 -.227E-03 -.115E-04
0.768E+02 0.326E+02 -.149E+02 -.804E+02 -.369E+02 0.155E+02 0.354E+01 0.427E+01 -.531E+00 -.258E-03 0.307E-03 0.244E-03
0.432E+02 -.584E+02 -.507E+02 -.446E+02 0.624E+02 0.546E+02 0.136E+01 -.395E+01 -.383E+01 -.356E-03 -.384E-03 -.265E-03
0.460E+02 -.439E+02 0.521E+02 -.466E+02 0.462E+02 -.572E+02 0.644E+00 -.221E+01 0.506E+01 -.557E-03 0.446E-04 0.415E-04
0.697E+02 0.149E+03 0.209E+03 -.712E+02 -.149E+03 -.243E+03 0.153E+01 -.213E+00 0.343E+02 -.101E-02 -.628E-02 -.939E-03
-.138E+03 -.385E+01 -.209E+03 0.132E+03 0.101E+02 0.243E+03 0.567E+01 -.625E+01 -.333E+02 0.408E-02 -.151E-03 0.334E-02
0.257E+02 -.114E+03 -.233E+03 -.730E+01 0.119E+03 0.264E+03 -.184E+02 -.509E+01 -.303E+02 -.738E-02 0.180E-02 0.579E-02
-----------------------------------------------------------------------------------------------
0.691E+01 0.581E+01 0.252E+02 0.000E+00 -.142E-13 -.114E-12 -.690E+01 -.578E+01 -.252E+02 -.149E-01 -.604E-02 -.145E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24154 10.38198 10.26495 0.056601 -0.029037 0.036227
6.46238 11.37328 8.70611 -0.006586 0.026782 0.030814
6.96540 12.61781 8.73310 -0.001581 -0.061828 -0.039539
5.10355 7.93361 10.63563 0.032497 -0.009633 -0.019292
8.91085 9.83678 10.50839 -0.080567 0.001699 -0.040492
3.96814 11.54589 11.14476 0.067415 0.014593 0.024823
6.17210 10.94131 7.74076 0.014272 0.019805 0.016274
7.10179 13.21361 7.82559 -0.004134 0.024198 -0.004555
7.26965 13.09284 9.67205 -0.006015 0.012548 -0.029296
5.89234 7.17703 10.77439 0.015686 -0.009760 0.000620
4.81589 8.32380 11.62551 -0.006505 0.027149 0.018948
4.22875 7.45127 10.17795 -0.030308 -0.033395 -0.013373
9.12835 8.77073 10.68267 -0.003758 -0.012219 -0.009259
8.93847 10.03471 9.42234 0.009726 -0.012234 0.028256
9.69305 10.44035 10.99035 0.041090 0.006211 0.022911
3.27371 10.69599 11.24833 -0.016758 -0.019958 -0.004643
3.70349 12.31136 11.88758 -0.030771 0.009542 0.008579
3.84918 11.97888 10.13600 0.007758 0.000283 0.013615
5.55328 8.96673 9.75728 0.017571 0.061551 0.028243
7.65549 10.18421 11.08764 -0.059944 0.009273 -0.019525
5.31441 11.14316 11.39958 -0.015690 -0.025570 -0.049337
-----------------------------------------------------------------------------------
total drift: -0.003105 0.018602 0.004469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5276640443 eV
energy without entropy= -116.5393907960 energy(sigma->0) = -116.53157296
d Force = 0.3132955E-03[-0.119E-03, 0.746E-03] d Energy = 0.3327455E-03-0.195E-04
d Force = 0.2292796E+01[ 0.230E+01, 0.229E+01] d Ewald = 0.2292795E+01 0.141E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3570913E-03 (-0.5268452E-02)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4822711 magnetization 0.0000000
free energy = -0.116528019656E+03 energy without entropy= -0.116539752665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5197856E-04 (-0.8345481E-04)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4826099 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
1.2341
free energy = -0.116528071635E+03 energy without entropy= -0.116539806875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2621411E-05 (-0.3211233E-05)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4826099 magnetization 0.0000000
free energy = -0.116528069013E+03 energy without entropy= -0.116539802481E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4337 3 -58.8500 4 -59.5589 5 -59.5207
6 -59.5279 7 -41.9128 8 -42.0655 9 -42.0212 10 -41.8250
11 -41.8782 12 -41.8545 13 -41.7695 14 -41.8235 15 -41.7648
16 -41.7986 17 -41.8070 18 -41.8138 19 -80.3199 20 -80.2341
21 -80.2344
E-fermi : -6.0269 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 -25.4340 1.00000
2 -24.7908 1.00000
3 -24.7411 1.00000
4 -18.7956 1.00000
5 -17.1216 1.00000
6 -16.7015 1.00000
7 -16.4195 1.00000
8 -14.1520 1.00000
9 -12.9120 1.00000
10 -11.8337 1.00000
11 -11.5659 1.00000
12 -11.4089 1.00000
13 -10.8672 1.00000
14 -10.7984 1.00000
15 -10.6659 1.00000
16 -10.5009 1.00000
17 -10.4103 1.00000
18 -10.2267 1.00000
19 -9.6640 1.00000
20 -8.2845 1.00000
21 -7.7274 1.00000
22 -7.4995 1.00000
23 -6.9197 1.00000
24 -6.8040 1.00000
25 -6.7208 1.00001
26 -6.6107 1.00015
27 -6.1952 0.99985
28 -1.6308 -0.00000
29 -0.5313 0.00000
30 -0.1950 0.00000
31 -0.1348 0.00000
32 0.0464 0.00000
33 0.0968 0.00000
34 0.1059 0.00000
35 0.2447 0.00000
36 0.2891 0.00000
37 0.2938 0.00000
38 0.3440 0.00000
39 0.4539 0.00000
40 0.4627 0.00000
41 0.4652 0.00000
42 0.4814 0.00000
43 0.4993 0.00000
44 0.5202 0.00000
45 0.5514 0.00000
46 0.5908 0.00000
47 0.6484 0.00000
48 0.6621 0.00000
49 0.6849 0.00000
50 0.7173 0.00000
51 0.7402 0.00000
52 0.7862 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4340 1.00000
2 -24.7908 1.00000
3 -24.7411 1.00000
4 -18.7956 1.00000
5 -17.1216 1.00000
6 -16.7015 1.00000
7 -16.4195 1.00000
8 -14.1520 1.00000
9 -12.9120 1.00000
10 -11.8337 1.00000
11 -11.5659 1.00000
12 -11.4089 1.00000
13 -10.8672 1.00000
14 -10.7984 1.00000
15 -10.6659 1.00000
16 -10.5009 1.00000
17 -10.4103 1.00000
18 -10.2267 1.00000
19 -9.6640 1.00000
20 -8.2845 1.00000
21 -7.7274 1.00000
22 -7.4995 1.00000
23 -6.9197 1.00000
24 -6.8040 1.00000
25 -6.7208 1.00001
26 -6.6107 1.00015
27 -6.1952 0.99985
28 -1.6308 -0.00000
29 -0.5313 0.00000
30 -0.1950 0.00000
31 -0.1347 0.00000
32 0.0464 0.00000
33 0.0968 0.00000
34 0.1059 0.00000
35 0.2447 0.00000
36 0.2891 0.00000
37 0.2938 0.00000
38 0.3441 0.00000
39 0.4539 0.00000
40 0.4627 0.00000
41 0.4652 0.00000
42 0.4814 0.00000
43 0.4993 0.00000
44 0.5202 0.00000
45 0.5514 0.00000
46 0.5908 0.00000
47 0.6485 0.00000
48 0.6621 0.00000
49 0.6850 0.00000
50 0.7173 0.00000
51 0.7403 0.00000
52 0.7862 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.022 -0.001
-0.005 -0.007 4.353 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 4.354 -0.000 0.002 8.124
-0.009 -0.013 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.022 0.004 8.123 0.002 0.007 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
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 0.022 -0.001
-0.005 -0.007 4.353 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 4.354 -0.000 0.002 8.124
-0.009 -0.013 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.022 0.004 8.123 0.002 0.007 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.517 -5.934 -0.660 1.183 -0.125 0.283 -0.499 0.056
-5.934 3.246 0.490 -0.877 0.089 -0.193 0.339 -0.038
-0.660 0.490 5.198 0.603 0.052 -1.628 -0.305 -0.018
1.183 -0.877 0.603 5.335 0.253 -0.305 -1.666 -0.125
-0.125 0.089 0.052 0.253 5.566 -0.018 -0.125 -1.793
0.283 -0.193 -1.628 -0.305 -0.018 0.533 0.133 0.005
-0.499 0.339 -0.305 -1.666 -0.125 0.133 0.542 0.053
0.056 -0.038 -0.018 -0.125 -1.793 0.005 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 1196.68923 2137.90959 1292.14265 24.92777 -208.93091 -240.91535
Hartree 1760.24756 2740.58612 2043.95430 -0.86054 -183.42008 -199.51762
E(xc) -215.71267 -215.48174 -215.58748 0.25965 -0.02537 -0.00616
Local -3514.45813 -5448.35349 -3909.10620 -22.68432 394.09065 438.22970
n-local -87.83899 -94.02246 -95.59658 -1.67838 -1.61789 -1.93749
augment 13.53322 15.44392 15.66631 0.38387 0.26176 0.47503
Kinetic 843.45550 859.87277 864.38195 -0.40925 -0.49456 3.56886
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1401353 -3.1011423 -3.2008982 -0.0611981 -0.1363898 -0.1030215
in kB -0.4192545 -0.4140483 -0.4273672 -0.0081708 -0.0182101 -0.0137549
external PRESSURE = -0.4202233 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.254E+02 0.500E+02 0.110E+02 0.266E+02 -.523E+02 0.327E-01 -.126E+01 0.227E+01 -.734E-03 -.143E-02 0.370E-03
0.160E+02 -.382E+01 0.149E+03 -.167E+02 0.132E+01 -.147E+03 0.743E+00 0.251E+01 -.196E+01 0.111E-02 -.103E-02 0.365E-02
-.654E+02 -.189E+03 0.828E+02 0.655E+02 0.189E+03 -.830E+02 -.145E+00 -.466E+00 0.126E+00 0.349E-02 0.190E-03 0.108E-01
0.907E+02 0.210E+03 -.736E+02 -.927E+02 -.215E+03 0.774E+02 0.211E+01 0.494E+01 -.381E+01 -.495E-02 0.900E-03 0.224E-02
-.235E+03 0.559E+02 0.255E+02 0.241E+03 -.575E+02 -.279E+02 -.606E+01 0.161E+01 0.245E+01 0.666E-02 0.477E-02 -.206E-02
0.221E+03 -.989E+02 -.312E+02 -.227E+03 0.101E+03 0.304E+02 0.620E+01 -.202E+01 0.871E+00 0.248E-02 -.266E-02 -.888E-02
0.163E+02 0.166E+02 0.822E+02 -.178E+02 -.188E+02 -.871E+02 0.149E+01 0.223E+01 0.490E+01 -.405E-03 -.675E-03 -.591E-03
-.145E+02 -.526E+02 0.602E+02 0.152E+02 0.557E+02 -.650E+02 -.703E+00 -.307E+01 0.472E+01 0.614E-03 0.709E-03 0.216E-02
-.286E+02 -.611E+02 -.340E+02 0.302E+02 0.635E+02 0.389E+02 -.158E+01 -.247E+01 -.488E+01 -.664E-04 -.224E-02 0.135E-02
-.331E+02 0.767E+02 -.160E+02 0.372E+02 -.806E+02 0.168E+02 -.400E+01 0.386E+01 -.719E+00 -.104E-02 -.104E-03 0.580E-03
0.342E+02 0.181E+02 -.713E+02 -.357E+02 -.161E+02 0.764E+02 0.148E+01 -.192E+01 -.505E+01 -.262E-03 -.717E-03 -.286E-03
0.647E+02 0.563E+02 0.208E+02 -.692E+02 -.588E+02 -.232E+02 0.450E+01 0.249E+01 0.236E+01 -.354E-03 0.779E-03 0.167E-02
-.475E+02 0.708E+02 -.953E+01 0.487E+02 -.762E+02 0.104E+02 -.112E+01 0.541E+01 -.894E+00 0.172E-02 0.995E-03 -.690E-03
-.454E+02 -.388E+00 0.666E+02 0.456E+02 0.139E+01 -.721E+02 -.212E+00 -.101E+01 0.548E+01 0.833E-03 0.495E-03 -.313E-03
-.782E+02 -.290E+02 -.286E+02 0.823E+02 0.321E+02 0.311E+02 -.402E+01 -.309E+01 -.248E+01 -.655E-03 0.534E-03 -.211E-02
0.768E+02 0.326E+02 -.149E+02 -.803E+02 -.369E+02 0.154E+02 0.353E+01 0.427E+01 -.529E+00 0.419E-03 -.672E-03 -.160E-02
0.432E+02 -.584E+02 -.508E+02 -.446E+02 0.623E+02 0.547E+02 0.136E+01 -.395E+01 -.384E+01 0.214E-03 0.134E-02 -.120E-02
0.460E+02 -.440E+02 0.521E+02 -.467E+02 0.462E+02 -.571E+02 0.648E+00 -.222E+01 0.506E+01 0.852E-03 -.136E-02 -.124E-02
0.697E+02 0.149E+03 0.209E+03 -.712E+02 -.148E+03 -.243E+03 0.153E+01 -.242E+00 0.343E+02 -.133E-01 -.169E-01 0.372E-04
-.138E+03 -.414E+01 -.209E+03 0.133E+03 0.105E+02 0.243E+03 0.563E+01 -.629E+01 -.333E+02 0.117E-01 -.141E-01 -.608E-02
0.256E+02 -.114E+03 -.233E+03 -.724E+01 0.119E+03 0.263E+03 -.184E+02 -.505E+01 -.302E+02 0.128E-01 -.173E-02 -.219E-02
-----------------------------------------------------------------------------------------------
0.696E+01 0.581E+01 0.252E+02 0.568E-13 -.568E-13 -.568E-13 -.699E+01 -.576E+01 -.252E+02 0.212E-01 -.329E-01 -.439E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24190 10.38217 10.26538 0.038735 -0.006507 0.025017
6.46272 11.37394 8.70601 -0.016295 0.003775 0.037448
6.96514 12.61843 8.73135 0.007884 -0.048250 -0.037214
5.10462 7.93354 10.63462 0.015304 -0.000896 -0.013401
8.91014 9.83599 10.50853 -0.060164 0.010241 0.007785
3.96804 11.54618 11.14596 0.046885 -0.001523 0.021253
6.17235 10.94072 7.74118 0.015152 0.020897 0.016650
7.10156 13.21260 7.82280 -0.005286 0.025797 -0.004577
7.26988 13.09522 9.66939 -0.007898 0.010338 -0.030403
5.89311 7.17763 10.77442 0.028114 -0.020007 -0.002114
4.81608 8.32339 11.62433 -0.007463 0.027816 0.021314
4.22992 7.45090 10.17684 -0.025794 -0.032144 -0.015074
9.12635 8.76959 10.68305 -0.005169 -0.008500 -0.012261
8.93867 10.03453 9.42354 0.007016 -0.008612 0.002765
9.69353 10.43870 10.99174 0.022309 -0.008669 0.010510
3.27338 10.69578 11.24919 -0.009282 -0.008908 -0.008217
3.70324 12.31030 11.88975 -0.030790 0.015782 0.012935
3.84810 11.98035 10.13776 0.009065 -0.000678 0.014144
5.55411 8.96729 9.75730 0.016175 0.054039 0.020685
7.65510 10.18492 11.08812 -0.040421 0.004391 -0.018132
5.31386 11.14315 11.39974 0.001921 -0.028380 -0.049115
-----------------------------------------------------------------------------------
total drift: -0.003581 0.019029 0.005663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5280690134 eV
energy without entropy= -116.5398024811 energy(sigma->0) = -116.53198017
d Force = 0.4019735E-03[ 0.334E-03, 0.470E-03] d Energy = 0.4049691E-03-0.300E-05
d Force = 0.8020889E-01[ 0.813E-01, 0.791E-01] d Ewald = 0.8020889E-01 0.252E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000405 1 .order -0.000402 -0.000470 -0.000334
(g-gl).g = 0.207E-02 g.g = 0.249E-02 gl.gl = 0.163E-02
g(Force) = 0.249E-02 g(Stress)= 0.000E+00 ortho =-0.177E-03
gamma = 1.27187
trial = 0.20762
opt step = 0.71626 (harmonic = 0.71626) maximal distance =0.00819521
next E = -116.528475 (d E = -0.00081)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1138531E-03 (-0.3136874E-01)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4826745 magnetization 0.0000001
free energy = -0.116528185488E+03 energy without entropy= -0.116539933379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2857589E-03 (-0.4853280E-03)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4835660 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.2631
free energy = -0.116528471247E+03 energy without entropy= -0.116540226477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2790820E-04 (-0.1949648E-04)
number of electron 53.9999960 magnetization -0.0000001
augmentation part 2.4832136 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
0.9905 2.2643
free energy = -0.116528443339E+03 energy without entropy= -0.116540195232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2136288E-04 (-0.9794127E-05)
number of electron 53.9999960 magnetization -0.0000001
augmentation part 2.4830630 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
2.3697 0.9788 0.9788
free energy = -0.116528464702E+03 energy without entropy= -0.116540214866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5107427E-06 (-0.1417521E-05)
number of electron 53.9999960 magnetization -0.0000001
augmentation part 2.4830630 magnetization 0.0000000
free energy = -0.116528464191E+03 energy without entropy= -0.116540216845E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4298 3 -58.8455 4 -59.5594 5 -59.5276
6 -59.5243 7 -41.9073 8 -42.0576 9 -42.0185 10 -41.8369
11 -41.8785 12 -41.8535 13 -41.7716 14 -41.8506 15 -41.7512
16 -41.7813 17 -41.8044 18 -41.8098 19 -80.3254 20 -80.2409
21 -80.2331
E-fermi : -6.0295 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 -25.4415 1.00000
2 -24.7994 1.00000
3 -24.7465 1.00000
4 -18.7929 1.00000
5 -17.1250 1.00000
6 -16.7062 1.00000
7 -16.4195 1.00000
8 -14.1480 1.00000
9 -12.9149 1.00000
10 -11.8412 1.00000
11 -11.5710 1.00000
12 -11.4047 1.00000
13 -10.8678 1.00000
14 -10.8048 1.00000
15 -10.6645 1.00000
16 -10.5060 1.00000
17 -10.4089 1.00000
18 -10.2276 1.00000
19 -9.6651 1.00000
20 -8.2815 1.00000
21 -7.7260 1.00000
22 -7.5041 1.00000
23 -6.9187 1.00000
24 -6.8020 1.00000
25 -6.7253 1.00001
26 -6.6077 1.00017
27 -6.1977 0.99983
28 -1.6233 -0.00000
29 -0.5313 0.00000
30 -0.1931 0.00000
31 -0.1350 0.00000
32 0.0480 0.00000
33 0.0961 0.00000
34 0.1066 0.00000
35 0.2435 0.00000
36 0.2888 0.00000
37 0.2947 0.00000
38 0.3461 0.00000
39 0.4570 0.00000
40 0.4644 0.00000
41 0.4689 0.00000
42 0.4811 0.00000
43 0.4996 0.00000
44 0.5178 0.00000
45 0.5443 0.00000
46 0.5897 0.00000
47 0.6434 0.00000
48 0.6660 0.00000
49 0.6942 0.00000
50 0.7165 0.00000
51 0.7356 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 -25.4415 1.00000
2 -24.7994 1.00000
3 -24.7465 1.00000
4 -18.7929 1.00000
5 -17.1250 1.00000
6 -16.7062 1.00000
7 -16.4195 1.00000
8 -14.1480 1.00000
9 -12.9149 1.00000
10 -11.8412 1.00000
11 -11.5710 1.00000
12 -11.4047 1.00000
13 -10.8678 1.00000
14 -10.8048 1.00000
15 -10.6645 1.00000
16 -10.5060 1.00000
17 -10.4089 1.00000
18 -10.2276 1.00000
19 -9.6651 1.00000
20 -8.2815 1.00000
21 -7.7260 1.00000
22 -7.5041 1.00000
23 -6.9187 1.00000
24 -6.8020 1.00000
25 -6.7253 1.00001
26 -6.6077 1.00017
27 -6.1977 0.99983
28 -1.6233 -0.00000
29 -0.5313 0.00000
30 -0.1931 0.00000
31 -0.1350 0.00000
32 0.0480 0.00000
33 0.0961 0.00000
34 0.1066 0.00000
35 0.2435 0.00000
36 0.2888 0.00000
37 0.2947 0.00000
38 0.3462 0.00000
39 0.4571 0.00000
40 0.4645 0.00000
41 0.4689 0.00000
42 0.4811 0.00000
43 0.4997 0.00000
44 0.5178 0.00000
45 0.5443 0.00000
46 0.5898 0.00000
47 0.6434 0.00000
48 0.6661 0.00000
49 0.6943 0.00000
50 0.7165 0.00000
51 0.7356 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.016 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.013 0.022 -0.001
-0.005 -0.007 4.353 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 4.354 -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 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
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 38.251 -0.007 0.011 -0.001 -0.013 0.022 -0.001
-0.005 -0.007 4.353 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 4.354 -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 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.530 -5.942 -0.678 1.191 -0.114 0.290 -0.502 0.051
-5.942 3.251 0.500 -0.880 0.083 -0.197 0.340 -0.035
-0.678 0.500 5.202 0.606 0.055 -1.629 -0.307 -0.019
1.191 -0.880 0.606 5.331 0.267 -0.306 -1.665 -0.130
-0.114 0.083 0.055 0.267 5.582 -0.019 -0.130 -1.799
0.290 -0.197 -1.629 -0.306 -0.019 0.534 0.133 0.006
-0.502 0.340 -0.307 -1.665 -0.130 0.133 0.542 0.055
0.051 -0.035 -0.019 -0.130 -1.799 0.006 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
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 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 1195.56762 2138.47636 1292.49170 23.60508 -208.60749 -241.16131
Hartree 1759.14205 2740.76280 2044.57016 -1.71061 -183.10791 -199.82368
E(xc) -215.72471 -215.48969 -215.59776 0.25870 -0.02580 -0.00855
Local -3512.24921 -5449.01587 -3910.10930 -20.60799 393.43864 438.76617
n-local -87.83488 -94.03103 -95.65875 -1.67230 -1.60718 -1.90369
augment 13.53680 15.44014 15.67430 0.38792 0.25969 0.47469
Kinetic 843.52548 859.82572 864.51360 -0.37232 -0.49187 3.59495
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0926950 -3.0874287 -3.1719012 -0.1115141 -0.1419245 -0.0614111
in kB -0.4129205 -0.4122174 -0.4234957 -0.0148888 -0.0189490 -0.0081993
external PRESSURE = -0.4162112 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.259E+02 0.500E+02 0.109E+02 0.271E+02 -.522E+02 -.454E-01 -.117E+01 0.223E+01 0.403E-02 -.636E-02 0.114E-02
0.159E+02 -.378E+01 0.148E+03 -.167E+02 0.126E+01 -.146E+03 0.725E+00 0.248E+01 -.197E+01 0.222E-02 -.224E-02 -.292E-02
-.652E+02 -.189E+03 0.829E+02 0.653E+02 0.189E+03 -.831E+02 -.129E+00 -.456E+00 0.129E+00 0.546E-03 -.136E-02 -.578E-02
0.906E+02 0.210E+03 -.731E+02 -.927E+02 -.215E+03 0.769E+02 0.209E+01 0.496E+01 -.378E+01 0.578E-02 -.144E-02 -.201E-02
-.235E+03 0.562E+02 0.254E+02 0.241E+03 -.578E+02 -.278E+02 -.603E+01 0.164E+01 0.252E+01 -.439E-02 -.512E-02 0.848E-03
0.221E+03 -.989E+02 -.313E+02 -.227E+03 0.101E+03 0.304E+02 0.618E+01 -.205E+01 0.862E+00 -.183E-03 -.125E-03 0.495E-02
0.163E+02 0.167E+02 0.821E+02 -.178E+02 -.189E+02 -.870E+02 0.149E+01 0.224E+01 0.489E+01 0.530E-03 -.390E-03 -.129E-03
-.145E+02 -.524E+02 0.604E+02 0.152E+02 0.555E+02 -.651E+02 -.704E+00 -.304E+01 0.474E+01 0.191E-03 -.383E-03 -.149E-03
-.286E+02 -.611E+02 -.339E+02 0.302E+02 0.636E+02 0.387E+02 -.158E+01 -.249E+01 -.486E+01 0.416E-03 -.284E-04 0.100E-03
-.332E+02 0.768E+02 -.162E+02 0.373E+02 -.807E+02 0.169E+02 -.401E+01 0.387E+01 -.738E+00 0.301E-03 0.488E-03 -.368E-03
0.344E+02 0.182E+02 -.712E+02 -.359E+02 -.162E+02 0.763E+02 0.149E+01 -.192E+01 -.505E+01 0.110E-02 -.457E-03 -.392E-03
0.646E+02 0.564E+02 0.209E+02 -.691E+02 -.589E+02 -.232E+02 0.450E+01 0.249E+01 0.235E+01 0.960E-03 -.190E-03 -.139E-03
-.474E+02 0.709E+02 -.956E+01 0.485E+02 -.763E+02 0.104E+02 -.110E+01 0.541E+01 -.898E+00 -.436E-03 -.730E-03 0.898E-04
-.455E+02 -.489E+00 0.667E+02 0.458E+02 0.152E+01 -.722E+02 -.227E+00 -.103E+01 0.551E+01 -.312E-03 -.900E-03 -.319E-03
-.782E+02 -.287E+02 -.287E+02 0.821E+02 0.318E+02 0.311E+02 -.400E+01 -.306E+01 -.248E+01 0.278E-03 -.262E-03 0.453E-03
0.767E+02 0.327E+02 -.149E+02 -.802E+02 -.369E+02 0.154E+02 0.352E+01 0.425E+01 -.524E+00 -.770E-04 -.484E-03 0.633E-03
0.432E+02 -.582E+02 -.510E+02 -.446E+02 0.622E+02 0.549E+02 0.137E+01 -.394E+01 -.386E+01 0.415E-04 -.148E-03 0.473E-03
0.461E+02 -.441E+02 0.519E+02 -.467E+02 0.463E+02 -.570E+02 0.661E+00 -.223E+01 0.505E+01 -.895E-04 0.870E-04 -.187E-03
0.697E+02 0.149E+03 0.209E+03 -.712E+02 -.148E+03 -.243E+03 0.154E+01 -.323E+00 0.343E+02 0.916E-02 -.236E-02 0.249E-02
-.139E+03 -.489E+01 -.210E+03 0.133E+03 0.113E+02 0.243E+03 0.554E+01 -.640E+01 -.334E+02 -.463E-02 -.258E-02 0.321E-02
0.256E+02 -.114E+03 -.233E+03 -.711E+01 0.119E+03 0.263E+03 -.185E+02 -.497E+01 -.302E+02 0.517E-04 -.474E-02 0.441E-02
-----------------------------------------------------------------------------------------------
0.717E+01 0.579E+01 0.252E+02 0.284E-13 -.568E-13 0.000E+00 -.719E+01 -.573E+01 -.252E+02 0.155E-01 -.297E-01 0.641E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24279 10.38264 10.26641 -0.009047 0.056712 -0.000756
6.46356 11.37557 8.70577 -0.036765 -0.048407 0.055712
6.96451 12.61995 8.72706 0.032107 -0.015689 -0.025669
5.10726 7.93339 10.63213 -0.034790 0.017544 0.006375
8.90839 9.83404 10.50888 -0.007829 0.033871 0.124635
3.96779 11.54689 11.14890 -0.001576 -0.042695 0.006727
6.17295 10.93928 7.74221 0.017123 0.023762 0.017616
7.10101 13.21011 7.81596 -0.007919 0.030276 -0.005623
7.27043 13.10104 9.66287 -0.013857 0.001869 -0.037274
5.89499 7.17911 10.77448 0.061503 -0.048304 -0.007551
4.81655 8.32239 11.62143 -0.010440 0.029429 0.027874
4.23277 7.45001 10.17410 -0.015430 -0.029562 -0.019370
9.12145 8.76681 10.68396 -0.007329 0.000819 -0.019931
8.93917 10.03409 9.42648 0.001916 0.000807 -0.060164
9.69469 10.43464 10.99513 -0.027247 -0.047248 -0.022726
3.27257 10.69524 11.25130 0.009466 0.017706 -0.017299
3.70264 12.30772 11.89508 -0.031366 0.033035 0.025769
3.84547 11.98396 10.14208 0.013313 -0.004385 0.017197
5.55614 8.96865 9.75735 0.016275 0.035071 -0.002743
7.65416 10.18667 11.08928 0.008603 -0.005955 -0.007559
5.31250 11.14312 11.40012 0.043289 -0.038655 -0.055240
-----------------------------------------------------------------------------------
total drift: -0.004959 0.025239 0.006246
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5284641908 eV
energy without entropy= -116.5402168452 energy(sigma->0) = -116.53238174
d Force = 0.3795859E-03[-0.587E-04, 0.818E-03] d Energy = 0.3951774E-03-0.156E-04
d Force = 0.2058112E+00[ 0.212E+00, 0.199E+00] d Ewald = 0.2058111E+00 0.208E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5018524E-03 (-0.8001069E-02)
number of electron 53.9999963 magnetization -0.0000001
augmentation part 2.4832856 magnetization -0.0000000
free energy = -0.116528966554E+03 energy without entropy= -0.116540719109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7926475E-04 (-0.1248960E-03)
number of electron 53.9999963 magnetization -0.0000001
augmentation part 2.4838529 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
free energy = -0.116529045819E+03 energy without entropy= -0.116540801376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7661093E-05 (-0.5020674E-05)
number of electron 53.9999963 magnetization -0.0000001
augmentation part 2.4838529 magnetization -0.0000000
free energy = -0.116529038158E+03 energy without entropy= -0.116540791096E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4291 3 -58.8454 4 -59.5603 5 -59.5282
6 -59.5262 7 -41.9050 8 -42.0616 9 -42.0139 10 -41.8342
11 -41.8743 12 -41.8509 13 -41.7714 14 -41.8415 15 -41.7518
16 -41.7809 17 -41.8025 18 -41.8051 19 -80.3249 20 -80.2448
21 -80.2349
E-fermi : -6.0305 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 -25.4462 1.00000
2 -24.8022 1.00000
3 -24.7515 1.00000
4 -18.7909 1.00000
5 -17.1267 1.00000
6 -16.7056 1.00000
7 -16.4196 1.00000
8 -14.1487 1.00000
9 -12.9164 1.00000
10 -11.8430 1.00000
11 -11.5730 1.00000
12 -11.4045 1.00000
13 -10.8676 1.00000
14 -10.8042 1.00000
15 -10.6658 1.00000
16 -10.5054 1.00000
17 -10.4085 1.00000
18 -10.2309 1.00000
19 -9.6627 1.00000
20 -8.2810 1.00000
21 -7.7266 1.00000
22 -7.5038 1.00000
23 -6.9179 1.00000
24 -6.8018 1.00000
25 -6.7253 1.00001
26 -6.6087 1.00017
27 -6.1987 0.99982
28 -1.6237 -0.00000
29 -0.5316 0.00000
30 -0.1929 0.00000
31 -0.1352 0.00000
32 0.0479 0.00000
33 0.0965 0.00000
34 0.1068 0.00000
35 0.2440 0.00000
36 0.2883 0.00000
37 0.2955 0.00000
38 0.3485 0.00000
39 0.4556 0.00000
40 0.4631 0.00000
41 0.4695 0.00000
42 0.4813 0.00000
43 0.4997 0.00000
44 0.5172 0.00000
45 0.5454 0.00000
46 0.5898 0.00000
47 0.6439 0.00000
48 0.6683 0.00000
49 0.6946 0.00000
50 0.7163 0.00000
51 0.7350 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 -24.8022 1.00000
3 -24.7515 1.00000
4 -18.7909 1.00000
5 -17.1267 1.00000
6 -16.7056 1.00000
7 -16.4196 1.00000
8 -14.1487 1.00000
9 -12.9164 1.00000
10 -11.8430 1.00000
11 -11.5730 1.00000
12 -11.4045 1.00000
13 -10.8676 1.00000
14 -10.8042 1.00000
15 -10.6658 1.00000
16 -10.5054 1.00000
17 -10.4085 1.00000
18 -10.2309 1.00000
19 -9.6627 1.00000
20 -8.2810 1.00000
21 -7.7266 1.00000
22 -7.5038 1.00000
23 -6.9179 1.00000
24 -6.8018 1.00000
25 -6.7253 1.00001
26 -6.6087 1.00017
27 -6.1987 0.99982
28 -1.6237 -0.00000
29 -0.5316 0.00000
30 -0.1929 0.00000
31 -0.1352 0.00000
32 0.0479 0.00000
33 0.0965 0.00000
34 0.1068 0.00000
35 0.2440 0.00000
36 0.2883 0.00000
37 0.2955 0.00000
38 0.3485 0.00000
39 0.4556 0.00000
40 0.4632 0.00000
41 0.4695 0.00000
42 0.4813 0.00000
43 0.4997 0.00000
44 0.5172 0.00000
45 0.5455 0.00000
46 0.5899 0.00000
47 0.6440 0.00000
48 0.6683 0.00000
49 0.6947 0.00000
50 0.7164 0.00000
51 0.7350 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 -0.005 0.008 -0.000 -0.009 0.016 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.013 0.022 -0.001
-0.005 -0.007 4.353 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 15.162 0.007 -0.000
0.016 0.022 0.004 8.123 0.002 0.007 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
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 38.251 -0.007 0.011 -0.001 -0.013 0.022 -0.001
-0.005 -0.007 4.353 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 15.162 0.007 -0.000
0.016 0.022 0.004 8.123 0.002 0.007 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.554 -5.956 -0.681 1.197 -0.113 0.291 -0.504 0.051
-5.956 3.259 0.502 -0.884 0.083 -0.198 0.342 -0.035
-0.681 0.502 5.208 0.608 0.052 -1.631 -0.307 -0.018
1.197 -0.884 0.608 5.340 0.267 -0.307 -1.668 -0.130
-0.113 0.083 0.052 0.267 5.593 -0.018 -0.130 -1.803
0.291 -0.198 -1.631 -0.307 -0.018 0.535 0.134 0.005
-0.504 0.342 -0.307 -1.668 -0.130 0.134 0.543 0.055
0.051 -0.035 -0.018 -0.130 -1.803 0.005 0.055 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 1195.58300 2138.57672 1292.59524 22.99415 -208.49951 -241.44030
Hartree 1758.91305 2740.83859 2044.91188 -2.09325 -183.03612 -199.90904
E(xc) -215.72720 -215.49165 -215.60195 0.25810 -0.02598 -0.00980
Local -3511.98467 -5449.18000 -3910.62448 -19.64098 393.26704 439.09573
n-local -87.81859 -94.01387 -95.65704 -1.67953 -1.60468 -1.90338
augment 13.53947 15.44203 15.68285 0.38986 0.25947 0.47604
Kinetic 843.48786 859.78164 864.59812 -0.34086 -0.47114 3.63787
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0629288 -3.1023990 -3.1512417 -0.1125050 -0.1109299 -0.0528847
in kB -0.4089463 -0.4142161 -0.4207373 -0.0150211 -0.0148108 -0.0070609
external PRESSURE = -0.4146332 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.261E+02 0.500E+02 0.110E+02 0.273E+02 -.523E+02 -.354E-01 -.116E+01 0.221E+01 0.394E-03 -.366E-03 0.300E-02
0.159E+02 -.391E+01 0.148E+03 -.167E+02 0.140E+01 -.146E+03 0.732E+00 0.248E+01 -.199E+01 0.123E-02 -.938E-04 0.346E-02
-.651E+02 -.189E+03 0.831E+02 0.653E+02 0.189E+03 -.833E+02 -.131E+00 -.453E+00 0.129E+00 0.128E-02 -.320E-02 0.142E-01
0.906E+02 0.211E+03 -.729E+02 -.927E+02 -.216E+03 0.767E+02 0.209E+01 0.496E+01 -.377E+01 -.587E-02 -.209E-02 0.580E-02
-.235E+03 0.563E+02 0.253E+02 0.241E+03 -.579E+02 -.277E+02 -.603E+01 0.164E+01 0.250E+01 0.575E-02 0.564E-02 -.678E-02
0.221E+03 -.989E+02 -.315E+02 -.227E+03 0.101E+03 0.306E+02 0.618E+01 -.204E+01 0.862E+00 0.529E-02 -.914E-03 -.834E-02
0.163E+02 0.167E+02 0.821E+02 -.178E+02 -.190E+02 -.870E+02 0.149E+01 0.225E+01 0.489E+01 -.404E-03 -.522E-03 -.554E-03
-.145E+02 -.523E+02 0.605E+02 0.152E+02 0.554E+02 -.652E+02 -.702E+00 -.304E+01 0.474E+01 0.628E-03 0.121E-02 0.225E-02
-.286E+02 -.612E+02 -.338E+02 0.302E+02 0.637E+02 0.386E+02 -.158E+01 -.250E+01 -.485E+01 -.965E-04 -.262E-02 0.328E-02
-.332E+02 0.767E+02 -.162E+02 0.373E+02 -.806E+02 0.169E+02 -.401E+01 0.386E+01 -.744E+00 -.227E-02 0.341E-03 0.110E-02
0.344E+02 0.182E+02 -.712E+02 -.359E+02 -.162E+02 0.763E+02 0.149E+01 -.192E+01 -.505E+01 -.200E-03 -.117E-02 -.209E-03
0.646E+02 0.564E+02 0.209E+02 -.691E+02 -.589E+02 -.233E+02 0.449E+01 0.250E+01 0.235E+01 -.239E-03 0.905E-03 0.263E-02
-.473E+02 0.709E+02 -.951E+01 0.484E+02 -.763E+02 0.104E+02 -.109E+01 0.540E+01 -.890E+00 0.210E-02 0.122E-02 -.896E-03
-.456E+02 -.499E+00 0.666E+02 0.458E+02 0.153E+01 -.722E+02 -.233E+00 -.103E+01 0.550E+01 0.975E-03 0.280E-03 0.113E-02
-.782E+02 -.286E+02 -.287E+02 0.822E+02 0.316E+02 0.311E+02 -.401E+01 -.305E+01 -.247E+01 -.311E-03 0.146E-02 -.217E-02
0.767E+02 0.327E+02 -.149E+02 -.802E+02 -.369E+02 0.154E+02 0.352E+01 0.425E+01 -.520E+00 0.588E-03 -.867E-03 -.169E-02
0.432E+02 -.581E+02 -.511E+02 -.446E+02 0.621E+02 0.550E+02 0.137E+01 -.393E+01 -.386E+01 0.937E-03 0.993E-03 -.205E-02
0.461E+02 -.442E+02 0.518E+02 -.467E+02 0.464E+02 -.569E+02 0.666E+00 -.224E+01 0.504E+01 0.116E-02 -.167E-02 -.106E-02
0.697E+02 0.149E+03 0.209E+03 -.712E+02 -.148E+03 -.243E+03 0.153E+01 -.350E+00 0.343E+02 -.215E-01 -.250E-01 0.403E-02
-.139E+03 -.522E+01 -.210E+03 0.133E+03 0.117E+02 0.243E+03 0.555E+01 -.644E+01 -.334E+02 0.113E-01 -.136E-01 0.135E-02
0.257E+02 -.114E+03 -.233E+03 -.726E+01 0.119E+03 0.263E+03 -.184E+02 -.494E+01 -.301E+02 0.296E-02 0.877E-02 0.141E-01
-----------------------------------------------------------------------------------------------
0.716E+01 0.579E+01 0.252E+02 -.568E-13 -.142E-13 0.000E+00 -.716E+01 -.574E+01 -.252E+02 0.372E-02 -.313E-01 0.325E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24314 10.38345 10.26690 -0.011325 0.060543 -0.014713
6.46359 11.37587 8.70623 -0.028401 -0.033149 0.043528
6.96453 12.62053 8.72472 0.027759 -0.022985 -0.021574
5.10819 7.93350 10.63099 -0.028784 0.010899 0.014214
8.90746 9.83344 10.51033 0.000605 0.018659 0.093696
3.96765 11.54680 11.15039 -0.014126 -0.030690 0.010963
6.17342 10.93882 7.74290 0.014903 0.019769 0.018308
7.10066 13.20921 7.81257 -0.009336 0.026383 -0.005661
7.27055 13.10389 9.65932 -0.013371 0.000832 -0.035002
5.89653 7.17933 10.77443 0.051896 -0.037712 -0.012659
4.81667 8.32220 11.62030 -0.011172 0.027681 0.025999
4.23401 7.44928 10.17257 -0.007099 -0.023393 -0.019496
9.11899 8.76546 10.68421 -0.009276 0.006702 -0.017726
8.93943 10.03388 9.42729 -0.000275 -0.001508 -0.041656
9.69498 10.43219 10.99655 -0.026243 -0.043008 -0.016323
3.27228 10.69516 11.25215 0.011011 0.016640 -0.018262
3.70203 12.30681 11.89793 -0.022818 0.023602 0.018958
3.84432 11.98567 10.14436 0.014338 -0.006752 0.018475
5.55730 8.96967 9.75735 0.009135 0.017020 -0.006301
7.65379 10.18746 11.08976 0.017186 -0.004162 -0.000371
5.31228 11.14272 11.39975 0.035395 -0.025374 -0.034398
-----------------------------------------------------------------------------------
total drift: -0.005095 0.023481 0.001353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5290381576 eV
energy without entropy= -116.5407910956 energy(sigma->0) = -116.53295580
d Force = 0.5772520E-03[ 0.520E-03, 0.634E-03] d Energy = 0.5739668E-03 0.329E-05
d Force =-0.2192565E+00[-0.217E+00,-0.221E+00] d Ewald =-0.2192564E+00-0.144E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000574 1 .order -0.000577 -0.000634 -0.000520
(g-gl).g = 0.291E-02 g.g = 0.313E-02 gl.gl = 0.249E-02
g(Force) = 0.313E-02 g(Stress)= 0.000E+00 ortho =-0.115E-03
gamma = 1.17059
trial = 0.21142
opt step = 0.84568 (harmonic = 1.17904) maximal distance =0.01141540
next E = -116.530232 (d E = -0.00177)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3191093E-03 (-0.7146199E-01)
number of electron 53.9999975 magnetization -0.0000001
augmentation part 2.4836555 magnetization -0.0000000
free energy = -0.116529364928E+03 energy without entropy= -0.116541112242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6741390E-03 (-0.1090886E-02)
number of electron 53.9999974 magnetization -0.0000001
augmentation part 2.4854983 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
free energy = -0.116530039067E+03 energy without entropy= -0.116541796716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7850205E-04 (-0.4293215E-04)
number of electron 53.9999975 magnetization -0.0000001
augmentation part 2.4847421 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6326
0.9292 2.3360
free energy = -0.116529960565E+03 energy without entropy= -0.116541712031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6592895E-04 (-0.3148200E-04)
number of electron 53.9999975 magnetization -0.0000001
augmentation part 2.4844023 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
2.3329 0.9762 0.9762
free energy = -0.116530026494E+03 energy without entropy= -0.116541774343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5866300E-05 (-0.5570372E-05)
number of electron 53.9999975 magnetization -0.0000001
augmentation part 2.4844023 magnetization -0.0000000
free energy = -0.116530020628E+03 energy without entropy= -0.116541771971E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7735 2 -58.4240 3 -58.8430 4 -59.5673 5 -59.5328
6 -59.5321 7 -41.8994 8 -42.0543 9 -42.0127 10 -41.8221
11 -41.8723 12 -41.8475 13 -41.7621 14 -41.8227 15 -41.7574
16 -41.7799 17 -41.7888 18 -41.8040 19 -80.3234 20 -80.2550
21 -80.2443
E-fermi : -6.0341 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 -25.4603 1.00000
2 -24.8111 1.00000
3 -24.7668 1.00000
4 -18.7831 1.00000
5 -17.1321 1.00000
6 -16.7045 1.00000
7 -16.4206 1.00000
8 -14.1494 1.00000
9 -12.9222 1.00000
10 -11.8492 1.00000
11 -11.5806 1.00000
12 -11.4024 1.00000
13 -10.8675 1.00000
14 -10.8026 1.00000
15 -10.6701 1.00000
16 -10.5040 1.00000
17 -10.4089 1.00000
18 -10.2406 1.00000
19 -9.6545 1.00000
20 -8.2789 1.00000
21 -7.7290 1.00000
22 -7.5035 1.00000
23 -6.9146 1.00000
24 -6.8022 1.00000
25 -6.7256 1.00001
26 -6.6129 1.00017
27 -6.2023 0.99983
28 -1.6235 -0.00000
29 -0.5325 0.00000
30 -0.1923 0.00000
31 -0.1362 0.00000
32 0.0487 0.00000
33 0.0942 0.00000
34 0.1078 0.00000
35 0.2435 0.00000
36 0.2870 0.00000
37 0.2939 0.00000
38 0.3519 0.00000
39 0.4524 0.00000
40 0.4602 0.00000
41 0.4713 0.00000
42 0.4824 0.00000
43 0.5000 0.00000
44 0.5148 0.00000
45 0.5463 0.00000
46 0.5915 0.00000
47 0.6398 0.00000
48 0.6686 0.00000
49 0.6954 0.00000
50 0.7128 0.00000
51 0.7335 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 -25.4603 1.00000
2 -24.8111 1.00000
3 -24.7668 1.00000
4 -18.7831 1.00000
5 -17.1321 1.00000
6 -16.7045 1.00000
7 -16.4206 1.00000
8 -14.1494 1.00000
9 -12.9222 1.00000
10 -11.8492 1.00000
11 -11.5806 1.00000
12 -11.4024 1.00000
13 -10.8675 1.00000
14 -10.8026 1.00000
15 -10.6701 1.00000
16 -10.5040 1.00000
17 -10.4089 1.00000
18 -10.2406 1.00000
19 -9.6545 1.00000
20 -8.2789 1.00000
21 -7.7290 1.00000
22 -7.5035 1.00000
23 -6.9146 1.00000
24 -6.8022 1.00000
25 -6.7256 1.00001
26 -6.6129 1.00017
27 -6.2023 0.99983
28 -1.6235 -0.00000
29 -0.5324 0.00000
30 -0.1922 0.00000
31 -0.1362 0.00000
32 0.0487 0.00000
33 0.0942 0.00000
34 0.1079 0.00000
35 0.2436 0.00000
36 0.2871 0.00000
37 0.2940 0.00000
38 0.3519 0.00000
39 0.4525 0.00000
40 0.4603 0.00000
41 0.4713 0.00000
42 0.4824 0.00000
43 0.5000 0.00000
44 0.5148 0.00000
45 0.5463 0.00000
46 0.5916 0.00000
47 0.6398 0.00000
48 0.6687 0.00000
49 0.6954 0.00000
50 0.7128 0.00000
51 0.7335 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 -0.005 0.008 -0.000 -0.009 0.016 -0.001
27.406 38.251 -0.007 0.012 -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 0.012 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
0.016 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.016 -0.001
27.406 38.251 -0.007 0.012 -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 0.012 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
0.016 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.619 -5.995 -0.682 1.217 -0.120 0.291 -0.512 0.054
-5.995 3.281 0.502 -0.896 0.087 -0.198 0.346 -0.037
-0.682 0.502 5.227 0.615 0.043 -1.638 -0.310 -0.014
1.217 -0.896 0.615 5.369 0.265 -0.310 -1.680 -0.129
-0.120 0.087 0.043 0.265 5.628 -0.015 -0.129 -1.816
0.291 -0.198 -1.638 -0.310 -0.015 0.537 0.135 0.004
-0.512 0.346 -0.310 -1.680 -0.129 0.135 0.547 0.055
0.054 -0.037 -0.014 -0.129 -1.816 0.004 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 1195.61405 2138.86280 1292.91144 21.15316 -208.16996 -242.27441
Hartree 1758.23530 2741.03795 2045.89695 -3.20084 -182.82286 -200.16107
E(xc) -215.73061 -215.49338 -215.61022 0.25660 -0.02677 -0.01341
Local -3511.19449 -5449.65566 -3912.15367 -16.77853 392.75227 440.07590
n-local -87.77798 -93.98552 -95.65612 -1.70553 -1.60096 -1.89959
augment 13.54432 15.44376 15.70431 0.39520 0.25901 0.47962
Kinetic 843.37204 859.65662 864.82329 -0.25709 -0.41449 3.75664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9932302 -3.1892821 -3.1398697 -0.1370293 -0.0237440 -0.0363208
in kB -0.3996405 -0.4258163 -0.4192190 -0.0182954 -0.0031702 -0.0048494
external PRESSURE = -0.4148919 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.267E+02 0.502E+02 0.111E+02 0.279E+02 -.524E+02 -.269E-01 -.114E+01 0.214E+01 0.169E-02 -.424E-02 0.461E-02
0.159E+02 -.429E+01 0.147E+03 -.166E+02 0.181E+01 -.145E+03 0.752E+00 0.250E+01 -.205E+01 -.610E-03 -.183E-02 -.561E-03
-.650E+02 -.188E+03 0.836E+02 0.651E+02 0.188E+03 -.838E+02 -.137E+00 -.437E+00 0.149E+00 -.102E-03 0.186E-02 -.610E-02
0.906E+02 0.211E+03 -.722E+02 -.927E+02 -.216E+03 0.760E+02 0.210E+01 0.496E+01 -.374E+01 0.352E-02 0.388E-03 -.656E-03
-.235E+03 0.567E+02 0.250E+02 0.241E+03 -.583E+02 -.275E+02 -.604E+01 0.165E+01 0.245E+01 -.562E-02 -.375E-02 0.826E-02
0.221E+03 -.990E+02 -.321E+02 -.227E+03 0.101E+03 0.312E+02 0.619E+01 -.203E+01 0.854E+00 -.999E-03 -.201E-02 0.590E-02
0.162E+02 0.169E+02 0.821E+02 -.177E+02 -.191E+02 -.870E+02 0.148E+01 0.226E+01 0.489E+01 0.285E-04 -.744E-04 -.432E-05
-.144E+02 -.520E+02 0.607E+02 0.151E+02 0.550E+02 -.654E+02 -.697E+00 -.301E+01 0.476E+01 0.489E-04 0.661E-04 0.150E-03
-.285E+02 -.614E+02 -.336E+02 0.301E+02 0.639E+02 0.384E+02 -.158E+01 -.254E+01 -.483E+01 0.678E-04 0.245E-03 0.410E-03
-.332E+02 0.766E+02 -.163E+02 0.372E+02 -.805E+02 0.170E+02 -.400E+01 0.384E+01 -.758E+00 0.126E-02 -.742E-03 0.178E-03
0.345E+02 0.183E+02 -.711E+02 -.361E+02 -.164E+02 0.762E+02 0.150E+01 -.191E+01 -.504E+01 0.232E-03 0.815E-03 0.153E-02
0.644E+02 0.564E+02 0.210E+02 -.688E+02 -.589E+02 -.234E+02 0.447E+01 0.250E+01 0.235E+01 -.959E-03 -.747E-03 -.599E-03
-.471E+02 0.710E+02 -.936E+01 0.481E+02 -.764E+02 0.102E+02 -.107E+01 0.540E+01 -.867E+00 -.386E-03 -.311E-03 0.104E-02
-.458E+02 -.523E+00 0.665E+02 0.460E+02 0.154E+01 -.719E+02 -.251E+00 -.102E+01 0.547E+01 -.304E-03 -.618E-03 -.224E-04
-.784E+02 -.283E+02 -.287E+02 0.824E+02 0.313E+02 0.312E+02 -.403E+01 -.302E+01 -.248E+01 -.920E-04 -.188E-03 0.121E-02
0.767E+02 0.327E+02 -.148E+02 -.802E+02 -.369E+02 0.153E+02 0.352E+01 0.425E+01 -.511E+00 -.433E-03 -.716E-03 0.917E-03
0.432E+02 -.578E+02 -.513E+02 -.446E+02 0.617E+02 0.551E+02 0.137E+01 -.389E+01 -.386E+01 -.328E-03 0.206E-03 0.103E-02
0.462E+02 -.445E+02 0.516E+02 -.468E+02 0.467E+02 -.566E+02 0.681E+00 -.227E+01 0.502E+01 -.335E-03 0.111E-03 -.445E-03
0.696E+02 0.149E+03 0.209E+03 -.711E+02 -.148E+03 -.243E+03 0.147E+01 -.446E+00 0.342E+02 0.114E-01 0.108E-01 0.193E-02
-.139E+03 -.624E+01 -.210E+03 0.133E+03 0.128E+02 0.243E+03 0.561E+01 -.655E+01 -.334E+02 -.580E-02 -.322E-03 0.597E-02
0.262E+02 -.114E+03 -.232E+03 -.775E+01 0.119E+03 0.262E+03 -.184E+02 -.484E+01 -.300E+02 0.646E-02 -.974E-02 0.819E-03
-----------------------------------------------------------------------------------------------
0.709E+01 0.578E+01 0.252E+02 0.426E-13 0.284E-13 0.227E-12 -.711E+01 -.574E+01 -.252E+02 0.876E-02 -.108E-01 0.256E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24416 10.38587 10.26838 -0.027905 0.056409 -0.062507
6.46368 11.37677 8.70759 -0.002279 0.017770 0.008000
6.96460 12.62227 8.71768 0.014377 -0.042986 0.003110
5.11098 7.93381 10.62756 -0.011952 -0.008830 0.038289
8.90466 9.83164 10.51465 0.035585 -0.012129 -0.004156
3.96724 11.54653 11.15489 -0.050057 0.003697 0.018356
6.17484 10.93745 7.74494 0.008612 0.007765 0.019456
7.09962 13.20651 7.80241 -0.012672 0.016724 -0.009307
7.27093 13.11244 9.64866 -0.012706 -0.005236 -0.032825
5.90116 7.18001 10.77429 0.020306 -0.004926 -0.028780
4.81703 8.32163 11.61692 -0.012501 0.019476 0.014864
4.23770 7.44707 10.16798 0.021130 -0.002738 -0.018324
9.11161 8.76143 10.68494 -0.013315 0.026534 -0.013993
8.94022 10.03326 9.42973 -0.006204 -0.008750 0.019932
9.69585 10.42482 11.00080 -0.026627 -0.033304 -0.001521
3.27139 10.69493 11.25469 0.017281 0.014302 -0.023667
3.70019 12.30405 11.90649 0.003651 -0.006124 -0.004345
3.84088 11.99081 10.15118 0.019233 -0.016875 0.026549
5.56076 8.97272 9.75733 -0.012177 -0.041428 -0.021942
7.65267 10.18983 11.09122 0.038334 0.008833 0.050185
5.31162 11.14149 11.39862 0.009889 0.011817 0.022626
-----------------------------------------------------------------------------------
total drift: -0.010402 0.027317 0.014892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5300206277 eV
energy without entropy= -116.5417719711 energy(sigma->0) = -116.53393774
d Force = 0.9763068E-03[ 0.391E-03, 0.156E-02] d Energy = 0.9824701E-03-0.616E-05
d Force =-0.6333271E+00[-0.615E+00,-0.652E+00] d Ewald =-0.6333229E+00-0.425E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2704649E-04 (-0.8047350E-02)
number of electron 53.9999979 magnetization -0.0000001
augmentation part 2.4847692 magnetization -0.0000000
free energy = -0.116529999447E+03 energy without entropy= -0.116541750170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8231532E-04 (-0.1278225E-03)
number of electron 53.9999979 magnetization -0.0000001
augmentation part 2.4853600 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
1.1600
free energy = -0.116530081763E+03 energy without entropy= -0.116541835466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6241740E-05 (-0.5022780E-05)
number of electron 53.9999979 magnetization -0.0000001
augmentation part 2.4853600 magnetization -0.0000000
free energy = -0.116530075521E+03 energy without entropy= -0.116541826664E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7731 2 -58.4233 3 -58.8429 4 -59.5663 5 -59.5334
6 -59.5336 7 -41.8967 8 -42.0586 9 -42.0076 10 -41.8189
11 -41.8678 12 -41.8447 13 -41.7614 14 -41.8123 15 -41.7579
16 -41.7805 17 -41.7873 18 -41.7996 19 -80.3233 20 -80.2591
21 -80.2465
E-fermi : -6.0351 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 -25.4652 1.00000
2 -24.8144 1.00000
3 -24.7712 1.00000
4 -18.7807 1.00000
5 -17.1337 1.00000
6 -16.7034 1.00000
7 -16.4207 1.00000
8 -14.1500 1.00000
9 -12.9236 1.00000
10 -11.8509 1.00000
11 -11.5826 1.00000
12 -11.4020 1.00000
13 -10.8672 1.00000
14 -10.8017 1.00000
15 -10.6713 1.00000
16 -10.5030 1.00000
17 -10.4086 1.00000
18 -10.2436 1.00000
19 -9.6517 1.00000
20 -8.2783 1.00000
21 -7.7295 1.00000
22 -7.5031 1.00000
23 -6.9137 1.00000
24 -6.8021 1.00000
25 -6.7255 1.00001
26 -6.6140 1.00017
27 -6.2033 0.99983
28 -1.6240 -0.00000
29 -0.5329 0.00000
30 -0.1921 0.00000
31 -0.1367 0.00000
32 0.0488 0.00000
33 0.0941 0.00000
34 0.1083 0.00000
35 0.2443 0.00000
36 0.2879 0.00000
37 0.2942 0.00000
38 0.3529 0.00000
39 0.4514 0.00000
40 0.4603 0.00000
41 0.4715 0.00000
42 0.4815 0.00000
43 0.5005 0.00000
44 0.5163 0.00000
45 0.5481 0.00000
46 0.5913 0.00000
47 0.6412 0.00000
48 0.6685 0.00000
49 0.6957 0.00000
50 0.7132 0.00000
51 0.7341 0.00000
52 0.7937 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 -24.8144 1.00000
3 -24.7712 1.00000
4 -18.7807 1.00000
5 -17.1337 1.00000
6 -16.7034 1.00000
7 -16.4207 1.00000
8 -14.1500 1.00000
9 -12.9236 1.00000
10 -11.8509 1.00000
11 -11.5826 1.00000
12 -11.4020 1.00000
13 -10.8672 1.00000
14 -10.8017 1.00000
15 -10.6713 1.00000
16 -10.5030 1.00000
17 -10.4086 1.00000
18 -10.2436 1.00000
19 -9.6517 1.00000
20 -8.2783 1.00000
21 -7.7295 1.00000
22 -7.5031 1.00000
23 -6.9137 1.00000
24 -6.8021 1.00000
25 -6.7255 1.00001
26 -6.6140 1.00017
27 -6.2033 0.99983
28 -1.6240 -0.00000
29 -0.5329 0.00000
30 -0.1921 0.00000
31 -0.1367 0.00000
32 0.0488 0.00000
33 0.0941 0.00000
34 0.1084 0.00000
35 0.2443 0.00000
36 0.2880 0.00000
37 0.2942 0.00000
38 0.3529 0.00000
39 0.4514 0.00000
40 0.4603 0.00000
41 0.4715 0.00000
42 0.4815 0.00000
43 0.5006 0.00000
44 0.5164 0.00000
45 0.5481 0.00000
46 0.5914 0.00000
47 0.6412 0.00000
48 0.6685 0.00000
49 0.6957 0.00000
50 0.7132 0.00000
51 0.7341 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 -0.005 0.008 -0.000 -0.009 0.016 -0.000
27.406 38.251 -0.007 0.012 -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 0.012 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 15.163 0.007 -0.001
0.016 0.022 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 0.016 -0.000
27.406 38.251 -0.007 0.012 -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 0.012 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 15.163 0.007 -0.001
0.016 0.022 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
11.647 -6.012 -0.685 1.223 -0.119 0.293 -0.515 0.053
-6.012 3.291 0.504 -0.900 0.086 -0.199 0.348 -0.036
-0.685 0.504 5.233 0.617 0.041 -1.641 -0.311 -0.013
1.223 -0.900 0.617 5.379 0.265 -0.311 -1.684 -0.129
-0.119 0.086 0.041 0.265 5.640 -0.014 -0.130 -1.821
0.293 -0.199 -1.641 -0.311 -0.014 0.538 0.135 0.004
-0.515 0.348 -0.311 -1.684 -0.130 0.135 0.549 0.055
0.053 -0.036 -0.013 -0.129 -1.821 0.004 0.055 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 1195.61937 2138.95351 1293.01914 20.53443 -208.05780 -242.55251
Hartree 1758.00425 2741.10003 2046.24003 -3.58889 -182.74603 -200.24269
E(xc) -215.73277 -215.49498 -215.61404 0.25599 -0.02698 -0.01464
Local -3510.91724 -5449.79326 -3912.67083 -15.79816 392.57163 440.40105
n-local -87.75976 -93.96745 -95.65122 -1.71515 -1.59981 -1.89976
augment 13.54765 15.44661 15.71347 0.39720 0.25859 0.48092
Kinetic 843.32826 859.61035 864.90387 -0.22515 -0.39588 3.79885
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9660901 -3.2010401 -3.1154426 -0.1397449 0.0037077 -0.0287757
in kB -0.3960169 -0.4273862 -0.4159576 -0.0186580 0.0004950 -0.0038420
external PRESSURE = -0.4131202 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.269E+02 0.502E+02 0.111E+02 0.281E+02 -.524E+02 -.202E-01 -.113E+01 0.212E+01 -.108E-02 0.406E-03 0.429E-02
0.159E+02 -.442E+01 0.147E+03 -.166E+02 0.195E+01 -.145E+03 0.759E+00 0.251E+01 -.207E+01 0.219E-03 0.684E-03 0.423E-02
-.649E+02 -.188E+03 0.838E+02 0.651E+02 0.188E+03 -.840E+02 -.140E+00 -.433E+00 0.151E+00 0.523E-03 -.237E-02 0.145E-01
0.906E+02 0.211E+03 -.720E+02 -.928E+02 -.216E+03 0.758E+02 0.211E+01 0.496E+01 -.374E+01 -.684E-02 -.153E-02 0.652E-02
-.235E+03 0.568E+02 0.249E+02 0.241E+03 -.585E+02 -.274E+02 -.604E+01 0.165E+01 0.243E+01 0.519E-02 0.594E-02 -.508E-02
0.221E+03 -.990E+02 -.322E+02 -.227E+03 0.101E+03 0.314E+02 0.619E+01 -.203E+01 0.854E+00 0.458E-02 -.736E-03 -.737E-02
0.162E+02 0.169E+02 0.821E+02 -.177E+02 -.192E+02 -.870E+02 0.148E+01 0.226E+01 0.489E+01 -.616E-03 -.330E-03 -.454E-03
-.144E+02 -.519E+02 0.607E+02 0.151E+02 0.549E+02 -.655E+02 -.696E+00 -.301E+01 0.476E+01 0.483E-03 0.138E-02 0.231E-02
-.285E+02 -.614E+02 -.335E+02 0.301E+02 0.640E+02 0.383E+02 -.158E+01 -.255E+01 -.482E+01 -.326E-03 -.249E-02 0.347E-02
-.332E+02 0.766E+02 -.163E+02 0.372E+02 -.804E+02 0.170E+02 -.399E+01 0.383E+01 -.763E+00 -.256E-02 0.456E-03 0.124E-02
0.346E+02 0.183E+02 -.711E+02 -.361E+02 -.164E+02 0.761E+02 0.150E+01 -.191E+01 -.504E+01 -.364E-03 -.966E-03 -.120E-03
0.643E+02 0.565E+02 0.210E+02 -.688E+02 -.590E+02 -.234E+02 0.447E+01 0.250E+01 0.234E+01 -.368E-03 0.105E-02 0.281E-02
-.470E+02 0.711E+02 -.931E+01 0.480E+02 -.764E+02 0.102E+02 -.106E+01 0.540E+01 -.859E+00 0.201E-02 0.123E-02 -.576E-03
-.458E+02 -.533E+00 0.664E+02 0.461E+02 0.154E+01 -.718E+02 -.257E+00 -.102E+01 0.546E+01 0.844E-03 0.396E-03 0.123E-02
-.784E+02 -.282E+02 -.287E+02 0.825E+02 0.312E+02 0.312E+02 -.404E+01 -.301E+01 -.247E+01 -.381E-03 0.161E-02 -.183E-02
0.767E+02 0.327E+02 -.148E+02 -.802E+02 -.369E+02 0.153E+02 0.352E+01 0.425E+01 -.508E+00 0.593E-03 -.653E-03 -.150E-02
0.432E+02 -.577E+02 -.513E+02 -.445E+02 0.616E+02 0.552E+02 0.137E+01 -.388E+01 -.386E+01 0.903E-03 0.878E-03 -.200E-02
0.462E+02 -.445E+02 0.515E+02 -.468E+02 0.468E+02 -.565E+02 0.685E+00 -.227E+01 0.502E+01 0.103E-02 -.169E-02 -.709E-03
0.696E+02 0.149E+03 0.209E+03 -.711E+02 -.148E+03 -.243E+03 0.146E+01 -.470E+00 0.342E+02 -.231E-01 -.244E-01 0.621E-02
-.139E+03 -.657E+01 -.210E+03 0.133E+03 0.132E+02 0.244E+03 0.563E+01 -.659E+01 -.334E+02 0.923E-02 -.124E-01 0.325E-02
0.263E+02 -.114E+03 -.232E+03 -.791E+01 0.118E+03 0.262E+03 -.184E+02 -.481E+01 -.300E+02 0.150E-02 0.942E-02 0.155E-01
-----------------------------------------------------------------------------------------------
0.708E+01 0.579E+01 0.252E+02 0.426E-13 -.128E-12 0.114E-12 -.708E+01 -.574E+01 -.253E+02 -.856E-02 -.241E-01 0.459E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24451 10.38667 10.26888 -0.034251 0.056102 -0.077507
6.46371 11.37707 8.70804 0.006269 0.034652 -0.004080
6.96462 12.62285 8.71532 0.010038 -0.049376 0.010510
5.11192 7.93392 10.62641 -0.005358 -0.016213 0.044639
8.90373 9.83103 10.51610 0.047297 -0.024782 -0.035263
3.96710 11.54644 11.15639 -0.062768 0.015628 0.021667
6.17531 10.93699 7.74563 0.006229 0.003908 0.020472
7.09927 13.20560 7.79901 -0.014308 0.012728 -0.008492
7.27106 13.11530 9.64510 -0.012464 -0.006251 -0.030958
5.90271 7.18023 10.77424 0.011743 0.004698 -0.033461
4.81716 8.32144 11.61579 -0.013819 0.018540 0.014695
4.23894 7.44633 10.16645 0.027932 0.002961 -0.018902
9.10914 8.76008 10.68518 -0.015185 0.033106 -0.011365
8.94048 10.03306 9.43055 -0.008283 -0.010934 0.038265
9.69614 10.42236 11.00223 -0.026199 -0.029202 0.005143
3.27109 10.69485 11.25554 0.018420 0.013100 -0.024296
3.69957 12.30313 11.90936 0.011983 -0.014729 -0.010544
3.83973 11.99252 10.15347 0.020107 -0.019052 0.028037
5.56192 8.97374 9.75733 -0.019695 -0.057899 -0.026080
7.65230 10.19063 11.09171 0.050274 0.007675 0.054003
5.31140 11.14108 11.39825 0.002037 0.025339 0.043517
-----------------------------------------------------------------------------------
total drift: -0.007773 0.020798 0.003505
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5300755211 eV
energy without entropy= -116.5418266639 energy(sigma->0) = -116.53399257
d Force = 0.6335355E-04[-0.426E-05, 0.131E-03] d Energy = 0.5489339E-04 0.846E-05
d Force =-0.2037318E+00[-0.202E+00,-0.206E+00] d Ewald =-0.2037317E+00-0.191E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5320375E-03 (-0.1851827E-01)
number of electron 53.9999986 magnetization -0.0000001
augmentation part 2.4850555 magnetization -0.0000000
free energy = -0.116530613800E+03 energy without entropy= -0.116542355926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1589688E-03 (-0.2748589E-03)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4850030 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
1.3933
free energy = -0.116530772769E+03 energy without entropy= -0.116542517714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6429223E-06 (-0.1448134E-04)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4850867 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6237
0.9582 2.2892
free energy = -0.116530772126E+03 energy without entropy= -0.116542516359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1044369E-04 (-0.4439785E-05)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4849617 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.4060 0.9928 0.9928
free energy = -0.116530782570E+03 energy without entropy= -0.116542523763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1017147E-05 (-0.6934770E-06)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4849617 magnetization -0.0000001
free energy = -0.116530783587E+03 energy without entropy= -0.116542525043E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7734 2 -58.4244 3 -58.8459 4 -59.5678 5 -59.5257
6 -59.5342 7 -41.9004 8 -42.0483 9 -42.0139 10 -41.8131
11 -41.8701 12 -41.8431 13 -41.7621 14 -41.8130 15 -41.7627
16 -41.7911 17 -41.7919 18 -41.8074 19 -80.3190 20 -80.2495
21 -80.2473
E-fermi : -6.0319 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 -25.4577 1.00000
2 -24.8055 1.00000
3 -24.7659 1.00000
4 -18.7897 1.00000
5 -17.1331 1.00000
6 -16.7008 1.00000
7 -16.4226 1.00000
8 -14.1542 1.00000
9 -12.9219 1.00000
10 -11.8466 1.00000
11 -11.5791 1.00000
12 -11.4011 1.00000
13 -10.8682 1.00000
14 -10.7997 1.00000
15 -10.6710 1.00000
16 -10.5005 1.00000
17 -10.4104 1.00000
18 -10.2415 1.00000
19 -9.6582 1.00000
20 -8.2794 1.00000
21 -7.7282 1.00000
22 -7.5025 1.00000
23 -6.9186 1.00000
24 -6.8018 1.00000
25 -6.7214 1.00001
26 -6.6135 1.00015
27 -6.2001 0.99984
28 -1.6251 -0.00000
29 -0.5337 0.00000
30 -0.1938 0.00000
31 -0.1382 0.00000
32 0.0473 0.00000
33 0.0969 0.00000
34 0.1079 0.00000
35 0.2457 0.00000
36 0.2902 0.00000
37 0.2931 0.00000
38 0.3521 0.00000
39 0.4531 0.00000
40 0.4611 0.00000
41 0.4664 0.00000
42 0.4816 0.00000
43 0.4999 0.00000
44 0.5180 0.00000
45 0.5553 0.00000
46 0.5918 0.00000
47 0.6490 0.00000
48 0.6658 0.00000
49 0.6932 0.00000
50 0.7131 0.00000
51 0.7395 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 -25.4577 1.00000
2 -24.8055 1.00000
3 -24.7659 1.00000
4 -18.7897 1.00000
5 -17.1331 1.00000
6 -16.7008 1.00000
7 -16.4226 1.00000
8 -14.1542 1.00000
9 -12.9219 1.00000
10 -11.8466 1.00000
11 -11.5791 1.00000
12 -11.4011 1.00000
13 -10.8682 1.00000
14 -10.7997 1.00000
15 -10.6710 1.00000
16 -10.5005 1.00000
17 -10.4104 1.00000
18 -10.2415 1.00000
19 -9.6582 1.00000
20 -8.2794 1.00000
21 -7.7282 1.00000
22 -7.5025 1.00000
23 -6.9186 1.00000
24 -6.8018 1.00000
25 -6.7214 1.00001
26 -6.6135 1.00015
27 -6.2001 0.99984
28 -1.6251 -0.00000
29 -0.5338 0.00000
30 -0.1938 0.00000
31 -0.1383 0.00000
32 0.0473 0.00000
33 0.0969 0.00000
34 0.1079 0.00000
35 0.2457 0.00000
36 0.2902 0.00000
37 0.2931 0.00000
38 0.3520 0.00000
39 0.4531 0.00000
40 0.4611 0.00000
41 0.4664 0.00000
42 0.4816 0.00000
43 0.5000 0.00000
44 0.5180 0.00000
45 0.5553 0.00000
46 0.5918 0.00000
47 0.6490 0.00000
48 0.6658 0.00000
49 0.6932 0.00000
50 0.7131 0.00000
51 0.7395 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 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.000 -0.012 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 -0.012 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.000 -0.012 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 -0.012 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
11.629 -6.001 -0.673 1.216 -0.136 0.288 -0.513 0.060
-6.001 3.284 0.497 -0.896 0.097 -0.196 0.347 -0.040
-0.673 0.497 5.228 0.610 0.038 -1.639 -0.309 -0.012
1.216 -0.896 0.610 5.386 0.251 -0.308 -1.686 -0.124
-0.136 0.097 0.038 0.251 5.620 -0.013 -0.124 -1.813
0.288 -0.196 -1.639 -0.308 -0.013 0.537 0.135 0.003
-0.513 0.347 -0.309 -1.686 -0.124 0.135 0.549 0.053
0.060 -0.040 -0.012 -0.124 -1.813 0.003 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 1193.99842 2138.82780 1293.89811 19.83360 -207.89807 -243.26236
Hartree 1757.09830 2740.61721 2046.82994 -4.17593 -182.53854 -200.37151
E(xc) -215.73696 -215.49704 -215.61923 0.25602 -0.02556 -0.01520
Local -3508.48555 -5449.06879 -3914.13940 -14.49064 392.24178 441.15950
n-local -87.80696 -93.98280 -95.63551 -1.72764 -1.62394 -1.92922
augment 13.54919 15.44138 15.70774 0.39970 0.25866 0.48491
Kinetic 843.42891 859.58096 864.93957 -0.19745 -0.39497 3.87363
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0105016 -3.1371117 -3.0746329 -0.1023499 0.0193534 -0.0602487
in kB -0.4019465 -0.4188508 -0.4105089 -0.0136652 0.0025840 -0.0080441
external PRESSURE = -0.4104354 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.112E+02 -.271E+02 0.503E+02 0.112E+02 0.283E+02 -.525E+02 0.231E-01 -.120E+01 0.215E+01 -.633E-03 0.919E-03 -.375E-03
0.160E+02 -.445E+01 0.146E+03 -.167E+02 0.197E+01 -.144E+03 0.765E+00 0.249E+01 -.209E+01 -.497E-03 0.291E-02 -.236E-02
-.650E+02 -.188E+03 0.841E+02 0.652E+02 0.188E+03 -.843E+02 -.143E+00 -.399E+00 0.145E+00 -.157E-02 -.355E-03 -.330E-02
0.906E+02 0.211E+03 -.719E+02 -.927E+02 -.216E+03 0.757E+02 0.211E+01 0.496E+01 -.374E+01 0.120E-05 -.606E-03 -.459E-03
-.235E+03 0.570E+02 0.249E+02 0.241E+03 -.587E+02 -.274E+02 -.603E+01 0.167E+01 0.241E+01 -.207E-02 -.102E-02 0.226E-02
0.221E+03 -.989E+02 -.326E+02 -.227E+03 0.101E+03 0.317E+02 0.621E+01 -.202E+01 0.830E+00 -.334E-02 0.696E-03 0.236E-02
0.162E+02 0.170E+02 0.821E+02 -.177E+02 -.193E+02 -.869E+02 0.148E+01 0.227E+01 0.489E+01 0.175E-04 0.665E-03 0.147E-03
-.143E+02 -.518E+02 0.608E+02 0.150E+02 0.548E+02 -.655E+02 -.688E+00 -.299E+01 0.475E+01 -.228E-03 -.160E-03 0.180E-03
-.285E+02 -.615E+02 -.334E+02 0.301E+02 0.641E+02 0.382E+02 -.159E+01 -.258E+01 -.482E+01 -.374E-03 0.111E-03 -.468E-03
-.332E+02 0.765E+02 -.163E+02 0.372E+02 -.803E+02 0.170E+02 -.399E+01 0.382E+01 -.762E+00 0.135E-03 -.346E-03 -.807E-04
0.347E+02 0.183E+02 -.710E+02 -.362E+02 -.164E+02 0.761E+02 0.151E+01 -.191E+01 -.504E+01 -.319E-03 0.283E-03 0.473E-03
0.642E+02 0.565E+02 0.211E+02 -.686E+02 -.590E+02 -.235E+02 0.446E+01 0.251E+01 0.235E+01 -.528E-03 -.208E-03 -.292E-03
-.469E+02 0.712E+02 -.926E+01 0.479E+02 -.766E+02 0.101E+02 -.104E+01 0.541E+01 -.854E+00 -.263E-03 0.661E-03 0.125E-03
-.458E+02 -.570E+00 0.664E+02 0.461E+02 0.159E+01 -.718E+02 -.261E+00 -.103E+01 0.546E+01 -.276E-03 -.113E-03 0.376E-03
-.785E+02 -.280E+02 -.288E+02 0.826E+02 0.310E+02 0.313E+02 -.406E+01 -.301E+01 -.249E+01 -.602E-03 -.337E-03 -.466E-04
0.767E+02 0.328E+02 -.147E+02 -.802E+02 -.371E+02 0.152E+02 0.353E+01 0.427E+01 -.500E+00 -.161E-03 0.544E-03 0.306E-03
0.431E+02 -.576E+02 -.515E+02 -.445E+02 0.615E+02 0.553E+02 0.137E+01 -.388E+01 -.387E+01 -.326E-03 -.232E-03 -.147E-03
0.462E+02 -.447E+02 0.514E+02 -.468E+02 0.469E+02 -.564E+02 0.685E+00 -.229E+01 0.501E+01 -.336E-03 0.938E-04 0.205E-03
0.694E+02 0.149E+03 0.209E+03 -.708E+02 -.148E+03 -.243E+03 0.141E+01 -.468E+00 0.341E+02 0.607E-03 0.145E-03 -.219E-02
-.139E+03 -.712E+01 -.210E+03 0.133E+03 0.138E+02 0.244E+03 0.566E+01 -.664E+01 -.334E+02 0.497E-02 0.109E-02 0.410E-02
0.265E+02 -.114E+03 -.232E+03 -.811E+01 0.118E+03 0.262E+03 -.184E+02 -.475E+01 -.299E+02 -.341E-02 0.627E-03 0.116E-02
-----------------------------------------------------------------------------------------------
0.700E+01 0.578E+01 0.253E+02 0.142E-13 0.000E+00 0.568E-13 -.699E+01 -.577E+01 -.253E+02 -.919E-02 0.536E-02 0.196E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24440 10.38894 10.26822 -0.006452 0.001678 -0.027608
6.46388 11.37817 8.70866 -0.004926 0.000042 -0.031765
6.96484 12.62284 8.71192 0.025642 0.024777 -0.011772
5.11325 7.93378 10.62548 0.005737 -0.019189 0.034347
8.90317 9.82966 10.51767 0.023827 -0.016175 -0.045667
3.96574 11.54659 11.15909 -0.020821 0.020425 0.009167
6.17614 10.93636 7.74705 0.001320 -0.002397 0.014766
7.09848 13.20446 7.79366 -0.017024 -0.008394 0.009485
7.27102 13.11956 9.63908 -0.007918 -0.007198 -0.016805
5.90529 7.18067 10.77356 -0.002997 0.016482 -0.031662
4.81709 8.32149 11.61433 -0.013719 0.013451 0.014093
4.24134 7.44526 10.16376 0.035470 0.007988 -0.011465
9.10508 8.75862 10.68534 -0.006920 0.008637 -0.007698
8.94073 10.03254 9.43250 -0.006866 -0.008144 0.031800
9.69610 10.41806 11.00450 -0.004204 -0.015754 0.015182
3.27097 10.69497 11.25640 0.001882 -0.006912 -0.020963
3.69885 12.30145 11.91354 0.011138 -0.008554 -0.001320
3.83834 11.99480 10.15747 0.015516 -0.015260 0.020349
5.56333 8.97424 9.75685 -0.014588 -0.041278 -0.024484
7.65266 10.19198 11.09345 0.005437 0.018789 0.033588
5.31111 11.14093 11.39847 -0.019532 0.036986 0.048432
-----------------------------------------------------------------------------------
total drift: -0.007700 0.019376 0.007709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5307835870 eV
energy without entropy= -116.5425250434 energy(sigma->0) = -116.53469741
d Force = 0.6887203E-03[ 0.451E-03, 0.926E-03] d Energy = 0.7080660E-03-0.193E-04
d Force = 0.8676715E+00[ 0.873E+00, 0.863E+00] d Ewald = 0.8676706E+00 0.945E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000708 1 .order -0.000689 -0.000926 -0.000451
(g-gl).g = 0.267E-02 g.g = 0.245E-02 gl.gl = 0.313E-02
g(Force) = 0.245E-02 g(Stress)= 0.000E+00 ortho =-0.201E-04
gamma = 0.85128
trial = 0.38072
opt step = 0.74292 (harmonic = 0.74292) maximal distance =0.00830353
next E = -116.530979 (d E = -0.00090)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7761757E-04 (-0.1694150E-01)
number of electron 53.9999992 magnetization -0.0000000
augmentation part 2.4850481 magnetization -0.0000000
free energy = -0.116530860187E+03 energy without entropy= -0.116542594835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1542324E-03 (-0.2560815E-03)
number of electron 53.9999992 magnetization -0.0000000
augmentation part 2.4849490 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
1.3692
free energy = -0.116531014420E+03 energy without entropy= -0.116542750472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7536348E-05 (-0.1140648E-04)
number of electron 53.9999992 magnetization -0.0000000
augmentation part 2.4849715 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
0.9531 2.3703
free energy = -0.116531006883E+03 energy without entropy= -0.116542741066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8347138E-05 (-0.4892513E-05)
number of electron 53.9999992 magnetization -0.0000000
augmentation part 2.4849715 magnetization -0.0000000
free energy = -0.116531015231E+03 energy without entropy= -0.116542746700E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4261 3 -58.8490 4 -59.5681 5 -59.5164
6 -59.5352 7 -41.9042 8 -42.0430 9 -42.0183 10 -41.8072
11 -41.8694 12 -41.8400 13 -41.7632 14 -41.8115 15 -41.7658
16 -41.8018 17 -41.7981 18 -41.8131 19 -80.3149 20 -80.2385
21 -80.2478
E-fermi : -6.0280 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 -25.4502 1.00000
2 -24.7963 1.00000
3 -24.7604 1.00000
4 -18.7988 1.00000
5 -17.1321 1.00000
6 -16.6978 1.00000
7 -16.4237 1.00000
8 -14.1589 1.00000
9 -12.9198 1.00000
10 -11.8422 1.00000
11 -11.5751 1.00000
12 -11.4005 1.00000
13 -10.8692 1.00000
14 -10.7973 1.00000
15 -10.6700 1.00000
16 -10.4973 1.00000
17 -10.4119 1.00000
18 -10.2388 1.00000
19 -9.6648 1.00000
20 -8.2806 1.00000
21 -7.7266 1.00000
22 -7.5016 1.00000
23 -6.9238 1.00000
24 -6.8012 1.00000
25 -6.7168 1.00001
26 -6.6127 1.00014
27 -6.1962 0.99985
28 -1.6270 -0.00000
29 -0.5341 0.00000
30 -0.1946 0.00000
31 -0.1400 0.00000
32 0.0451 0.00000
33 0.0983 0.00000
34 0.1074 0.00000
35 0.2469 0.00000
36 0.2873 0.00000
37 0.2953 0.00000
38 0.3504 0.00000
39 0.4545 0.00000
40 0.4604 0.00000
41 0.4639 0.00000
42 0.4806 0.00000
43 0.4974 0.00000
44 0.5189 0.00000
45 0.5574 0.00000
46 0.5909 0.00000
47 0.6566 0.00000
48 0.6649 0.00000
49 0.6885 0.00000
50 0.7130 0.00000
51 0.7449 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 -25.4502 1.00000
2 -24.7963 1.00000
3 -24.7604 1.00000
4 -18.7988 1.00000
5 -17.1321 1.00000
6 -16.6978 1.00000
7 -16.4237 1.00000
8 -14.1589 1.00000
9 -12.9198 1.00000
10 -11.8422 1.00000
11 -11.5751 1.00000
12 -11.4005 1.00000
13 -10.8692 1.00000
14 -10.7973 1.00000
15 -10.6700 1.00000
16 -10.4973 1.00000
17 -10.4119 1.00000
18 -10.2388 1.00000
19 -9.6648 1.00000
20 -8.2806 1.00000
21 -7.7266 1.00000
22 -7.5016 1.00000
23 -6.9238 1.00000
24 -6.8012 1.00000
25 -6.7168 1.00001
26 -6.6127 1.00014
27 -6.1962 0.99985
28 -1.6270 -0.00000
29 -0.5341 0.00000
30 -0.1947 0.00000
31 -0.1400 0.00000
32 0.0451 0.00000
33 0.0983 0.00000
34 0.1074 0.00000
35 0.2469 0.00000
36 0.2872 0.00000
37 0.2952 0.00000
38 0.3503 0.00000
39 0.4545 0.00000
40 0.4603 0.00000
41 0.4639 0.00000
42 0.4806 0.00000
43 0.4974 0.00000
44 0.5189 0.00000
45 0.5574 0.00000
46 0.5909 0.00000
47 0.6565 0.00000
48 0.6649 0.00000
49 0.6885 0.00000
50 0.7130 0.00000
51 0.7449 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -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
11.613 -5.990 -0.662 1.210 -0.149 0.284 -0.511 0.065
-5.990 3.277 0.491 -0.893 0.104 -0.194 0.346 -0.043
-0.662 0.491 5.222 0.603 0.036 -1.636 -0.307 -0.011
1.210 -0.893 0.603 5.391 0.238 -0.306 -1.688 -0.119
-0.149 0.104 0.036 0.238 5.601 -0.012 -0.119 -1.806
0.284 -0.194 -1.636 -0.306 -0.012 0.536 0.134 0.003
-0.511 0.346 -0.307 -1.688 -0.119 0.134 0.550 0.051
0.065 -0.043 -0.011 -0.119 -1.806 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 1192.45045 2138.70474 1294.73436 19.16826 -207.74969 -243.93803
Hartree 1756.22354 2740.15223 2047.39276 -4.74156 -182.34180 -200.49845
E(xc) -215.74178 -215.49974 -215.62500 0.25596 -0.02417 -0.01583
Local -3506.15555 -5448.36825 -3915.53471 -13.23950 391.93130 441.88665
n-local -87.84910 -93.99645 -95.62467 -1.74147 -1.64640 -1.95492
augment 13.55043 15.43640 15.70214 0.40220 0.25863 0.48874
Kinetic 843.51980 859.54711 864.97347 -0.16899 -0.39260 3.94641
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0580665 -3.0798310 -3.0375024 -0.0651045 0.0352728 -0.0854311
in kB -0.4082971 -0.4112030 -0.4055515 -0.0086924 0.0047094 -0.0114063
external PRESSURE = -0.4083505 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.273E+02 0.504E+02 0.113E+02 0.285E+02 -.526E+02 0.635E-01 -.125E+01 0.218E+01 0.318E-03 0.181E-02 -.571E-03
0.160E+02 -.449E+01 0.146E+03 -.168E+02 0.199E+01 -.144E+03 0.769E+00 0.246E+01 -.211E+01 0.858E-04 0.693E-02 -.544E-02
-.652E+02 -.188E+03 0.845E+02 0.653E+02 0.188E+03 -.846E+02 -.147E+00 -.367E+00 0.141E+00 -.244E-02 -.617E-03 -.576E-02
0.905E+02 0.211E+03 -.718E+02 -.926E+02 -.216E+03 0.756E+02 0.212E+01 0.496E+01 -.375E+01 0.773E-03 -.162E-02 -.685E-03
-.235E+03 0.572E+02 0.249E+02 0.241E+03 -.589E+02 -.274E+02 -.602E+01 0.168E+01 0.240E+01 -.428E-02 -.145E-02 0.567E-02
0.221E+03 -.988E+02 -.328E+02 -.227E+03 0.101E+03 0.320E+02 0.623E+01 -.202E+01 0.807E+00 -.622E-02 0.160E-02 0.360E-02
0.162E+02 0.171E+02 0.821E+02 -.177E+02 -.194E+02 -.869E+02 0.147E+01 0.228E+01 0.489E+01 0.207E-03 0.145E-02 0.222E-03
-.143E+02 -.516E+02 0.608E+02 0.149E+02 0.546E+02 -.656E+02 -.681E+00 -.298E+01 0.475E+01 -.419E-03 -.539E-03 0.638E-03
-.284E+02 -.617E+02 -.332E+02 0.300E+02 0.643E+02 0.380E+02 -.159E+01 -.260E+01 -.481E+01 -.642E-03 0.246E-05 -.130E-02
-.333E+02 0.764E+02 -.163E+02 0.372E+02 -.802E+02 0.170E+02 -.399E+01 0.381E+01 -.761E+00 0.572E-03 -.746E-03 -.170E-03
0.347E+02 0.184E+02 -.709E+02 -.363E+02 -.164E+02 0.760E+02 0.152E+01 -.191E+01 -.504E+01 -.434E-03 0.540E-03 0.104E-02
0.641E+02 0.565E+02 0.212E+02 -.685E+02 -.590E+02 -.236E+02 0.445E+01 0.251E+01 0.236E+01 -.983E-03 -.565E-03 -.676E-03
-.467E+02 0.713E+02 -.920E+01 0.477E+02 -.768E+02 0.100E+02 -.103E+01 0.543E+01 -.850E+00 -.680E-03 0.176E-02 0.322E-03
-.459E+02 -.606E+00 0.664E+02 0.461E+02 0.163E+01 -.718E+02 -.265E+00 -.103E+01 0.546E+01 -.516E-03 -.289E-03 0.124E-02
-.786E+02 -.279E+02 -.289E+02 0.827E+02 0.309E+02 0.314E+02 -.407E+01 -.300E+01 -.250E+01 -.172E-02 -.871E-03 -.928E-04
0.767E+02 0.329E+02 -.147E+02 -.803E+02 -.372E+02 0.151E+02 0.353E+01 0.428E+01 -.493E+00 -.385E-03 0.104E-02 0.524E-03
0.431E+02 -.575E+02 -.516E+02 -.445E+02 0.614E+02 0.555E+02 0.137E+01 -.387E+01 -.389E+01 -.664E-03 -.361E-03 -.334E-03
0.461E+02 -.448E+02 0.514E+02 -.468E+02 0.471E+02 -.564E+02 0.685E+00 -.230E+01 0.501E+01 -.657E-03 0.247E-03 0.312E-03
0.692E+02 0.148E+03 0.209E+03 -.706E+02 -.148E+03 -.243E+03 0.136E+01 -.464E+00 0.341E+02 0.339E-02 0.128E-02 -.491E-02
-.138E+03 -.764E+01 -.210E+03 0.133E+03 0.144E+02 0.244E+03 0.570E+01 -.669E+01 -.334E+02 0.139E-01 0.164E-02 0.987E-02
0.267E+02 -.113E+03 -.231E+03 -.830E+01 0.118E+03 0.261E+03 -.184E+02 -.470E+01 -.299E+02 -.466E-02 0.104E-02 0.234E-02
-----------------------------------------------------------------------------------------------
0.691E+01 0.579E+01 0.254E+02 0.284E-13 -.284E-13 -.568E-13 -.692E+01 -.578E+01 -.254E+02 -.551E-02 0.123E-01 0.583E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24430 10.39110 10.26758 0.019820 -0.046137 0.017594
6.46403 11.37921 8.70925 -0.015971 -0.032263 -0.057833
6.96504 12.62282 8.70868 0.040824 0.094319 -0.029976
5.11451 7.93365 10.62459 0.015728 -0.022019 0.024846
8.90264 9.82835 10.51915 0.002823 -0.008009 -0.057015
3.96444 11.54673 11.16165 0.018759 0.024657 -0.001813
6.17694 10.93576 7.74840 -0.003168 -0.008576 0.010132
7.09772 13.20336 7.78857 -0.019519 -0.029223 0.028588
7.27099 13.12360 9.63336 -0.003408 -0.008390 -0.002348
5.90775 7.18108 10.77290 -0.016226 0.026895 -0.029299
4.81702 8.32154 11.61294 -0.013813 0.009000 0.015311
4.24363 7.44424 10.16120 0.041499 0.011936 -0.004163
9.10123 8.75723 10.68550 0.001099 -0.013910 -0.003684
8.94097 10.03205 9.43436 -0.005129 -0.005553 0.025044
9.69606 10.41396 11.00665 0.017114 -0.002979 0.025195
3.27086 10.69508 11.25721 -0.013577 -0.026011 -0.017297
3.69817 12.29986 11.91752 0.010693 -0.002876 0.007654
3.83702 11.99696 10.16128 0.011099 -0.011464 0.012865
5.56467 8.97472 9.75638 -0.012636 -0.024948 -0.021633
7.65299 10.19327 11.09510 -0.036111 0.025701 0.003848
5.31082 11.14077 11.39869 -0.039900 0.049852 0.053984
-----------------------------------------------------------------------------------
total drift: -0.011795 0.020826 -0.001860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5310152306 eV
energy without entropy= -116.5427467004 energy(sigma->0) = -116.53492572
d Force = 0.1923879E-03[-0.447E-04, 0.430E-03] d Energy = 0.2316436E-03-0.393E-04
d Force = 0.8347660E+00[ 0.839E+00, 0.830E+00] d Ewald = 0.8347652E+00 0.781E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2224331E-03 (-0.2589947E-01)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4845735 magnetization -0.0000000
free energy = -0.116531229317E+03 energy without entropy= -0.116542962454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3086955E-03 (-0.4643312E-03)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4843117 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
1.1801
free energy = -0.116531538012E+03 energy without entropy= -0.116543275839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1795413E-04 (-0.1747877E-04)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4844013 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6221
0.9846 2.2597
free energy = -0.116531520058E+03 energy without entropy= -0.116543256797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1751439E-04 (-0.8813311E-05)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4842709 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
2.3644 0.9590 0.9590
free energy = -0.116531537572E+03 energy without entropy= -0.116543271462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1951806E-05 (-0.1445152E-05)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4842709 magnetization -0.0000000
free energy = -0.116531539524E+03 energy without entropy= -0.116543274656E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4315 3 -58.8534 4 -59.5649 5 -59.5167
6 -59.5297 7 -41.9204 8 -42.0613 9 -42.0307 10 -41.8148
11 -41.8686 12 -41.8403 13 -41.7689 14 -41.8311 15 -41.7655
16 -41.7960 17 -41.8015 18 -41.8172 19 -80.3098 20 -80.2359
21 -80.2411
E-fermi : -6.0251 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 -25.4398 1.00000
2 -24.7860 1.00000
3 -24.7525 1.00000
4 -18.7949 1.00000
5 -17.1302 1.00000
6 -16.6966 1.00000
7 -16.4244 1.00000
8 -14.1726 1.00000
9 -12.9181 1.00000
10 -11.8349 1.00000
11 -11.5723 1.00000
12 -11.4006 1.00000
13 -10.8694 1.00000
14 -10.7971 1.00000
15 -10.6680 1.00000
16 -10.4968 1.00000
17 -10.4115 1.00000
18 -10.2341 1.00000
19 -9.6666 1.00000
20 -8.2907 1.00000
21 -7.7260 1.00000
22 -7.5028 1.00000
23 -6.9195 1.00000
24 -6.8031 1.00000
25 -6.7150 1.00001
26 -6.6086 1.00015
27 -6.1933 0.99985
28 -1.6405 -0.00000
29 -0.5344 0.00000
30 -0.1944 0.00000
31 -0.1416 0.00000
32 0.0449 0.00000
33 0.1007 0.00000
34 0.1066 0.00000
35 0.2474 0.00000
36 0.2879 0.00000
37 0.2957 0.00000
38 0.3478 0.00000
39 0.4598 0.00000
40 0.4613 0.00000
41 0.4648 0.00000
42 0.4823 0.00000
43 0.4984 0.00000
44 0.5197 0.00000
45 0.5568 0.00000
46 0.5930 0.00000
47 0.6550 0.00000
48 0.6652 0.00000
49 0.6886 0.00000
50 0.7149 0.00000
51 0.7477 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 -25.4398 1.00000
2 -24.7860 1.00000
3 -24.7525 1.00000
4 -18.7949 1.00000
5 -17.1302 1.00000
6 -16.6966 1.00000
7 -16.4244 1.00000
8 -14.1726 1.00000
9 -12.9181 1.00000
10 -11.8349 1.00000
11 -11.5723 1.00000
12 -11.4006 1.00000
13 -10.8694 1.00000
14 -10.7971 1.00000
15 -10.6680 1.00000
16 -10.4968 1.00000
17 -10.4115 1.00000
18 -10.2341 1.00000
19 -9.6666 1.00000
20 -8.2907 1.00000
21 -7.7260 1.00000
22 -7.5028 1.00000
23 -6.9195 1.00000
24 -6.8031 1.00000
25 -6.7150 1.00001
26 -6.6086 1.00015
27 -6.1933 0.99985
28 -1.6405 -0.00000
29 -0.5344 0.00000
30 -0.1944 0.00000
31 -0.1416 0.00000
32 0.0449 0.00000
33 0.1007 0.00000
34 0.1066 0.00000
35 0.2473 0.00000
36 0.2878 0.00000
37 0.2957 0.00000
38 0.3478 0.00000
39 0.4598 0.00000
40 0.4613 0.00000
41 0.4648 0.00000
42 0.4823 0.00000
43 0.4984 0.00000
44 0.5197 0.00000
45 0.5568 0.00000
46 0.5930 0.00000
47 0.6550 0.00000
48 0.6652 0.00000
49 0.6885 0.00000
50 0.7148 0.00000
51 0.7477 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -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 15.165
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 -0.006 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.574 -5.966 -0.662 1.198 -0.139 0.284 -0.506 0.061
-5.966 3.263 0.491 -0.886 0.099 -0.194 0.343 -0.041
-0.662 0.491 5.205 0.593 0.038 -1.630 -0.303 -0.012
1.198 -0.886 0.593 5.382 0.243 -0.302 -1.684 -0.121
-0.139 0.099 0.038 0.243 5.581 -0.012 -0.121 -1.798
0.284 -0.194 -1.630 -0.302 -0.012 0.534 0.132 0.003
-0.506 0.343 -0.303 -1.684 -0.121 0.132 0.549 0.051
0.061 -0.041 -0.012 -0.121 -1.798 0.003 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 1189.92863 2137.61897 1296.27449 18.13286 -207.22842 -243.94625
Hartree 1754.43840 2739.32429 2048.04193 -5.38867 -181.83574 -200.66064
E(xc) -215.74083 -215.49666 -215.62168 0.25453 -0.02165 -0.01706
Local -3501.95261 -5446.51753 -3917.51515 -11.65759 390.92514 442.08338
n-local -87.89017 -94.02674 -95.65875 -1.74534 -1.66447 -1.94701
augment 13.55262 15.43312 15.69205 0.40581 0.25674 0.48866
Kinetic 843.61943 859.51935 864.92473 -0.11739 -0.45945 3.98405
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1003725 -3.2010505 -2.9182284 -0.1157876 -0.0278386 -0.0148543
in kB -0.4139455 -0.4273876 -0.3896266 -0.0154594 -0.0037169 -0.0019833
external PRESSURE = -0.4103199 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.504E+02 0.111E+02 0.288E+02 -.525E+02 -.410E-02 -.124E+01 0.222E+01 0.296E-02 -.177E-02 -.186E-02
0.160E+02 -.486E+01 0.146E+03 -.168E+02 0.246E+01 -.144E+03 0.798E+00 0.249E+01 -.209E+01 -.450E-03 -.196E-02 -.703E-02
-.651E+02 -.187E+03 0.846E+02 0.653E+02 0.187E+03 -.847E+02 -.185E+00 -.417E+00 0.144E+00 0.144E-02 0.406E-02 -.752E-02
0.904E+02 0.211E+03 -.719E+02 -.925E+02 -.216E+03 0.757E+02 0.210E+01 0.497E+01 -.376E+01 0.208E-02 -.315E-02 -.191E-02
-.235E+03 0.574E+02 0.248E+02 0.241E+03 -.591E+02 -.272E+02 -.601E+01 0.170E+01 0.244E+01 -.212E-02 -.253E-02 -.275E-04
0.221E+03 -.987E+02 -.330E+02 -.227E+03 0.101E+03 0.322E+02 0.622E+01 -.203E+01 0.803E+00 -.234E-02 0.191E-02 0.176E-02
0.162E+02 0.172E+02 0.821E+02 -.177E+02 -.195E+02 -.870E+02 0.148E+01 0.230E+01 0.491E+01 0.261E-03 0.224E-03 -.427E-03
-.142E+02 -.515E+02 0.610E+02 0.148E+02 0.545E+02 -.658E+02 -.672E+00 -.298E+01 0.478E+01 0.925E-04 0.568E-04 -.151E-03
-.284E+02 -.617E+02 -.332E+02 0.300E+02 0.644E+02 0.380E+02 -.159E+01 -.262E+01 -.482E+01 0.279E-03 0.732E-03 -.668E-03
-.333E+02 0.764E+02 -.163E+02 0.373E+02 -.802E+02 0.170E+02 -.401E+01 0.382E+01 -.756E+00 0.104E-03 -.187E-03 -.443E-03
0.348E+02 0.183E+02 -.709E+02 -.364E+02 -.164E+02 0.759E+02 0.153E+01 -.192E+01 -.503E+01 0.142E-03 -.385E-03 0.325E-04
0.640E+02 0.566E+02 0.214E+02 -.685E+02 -.591E+02 -.237E+02 0.444E+01 0.251E+01 0.238E+01 0.182E-03 -.358E-03 -.344E-03
-.466E+02 0.714E+02 -.919E+01 0.476E+02 -.769E+02 0.100E+02 -.101E+01 0.544E+01 -.851E+00 -.115E-03 0.386E-03 -.272E-03
-.459E+02 -.675E+00 0.664E+02 0.462E+02 0.172E+01 -.719E+02 -.270E+00 -.104E+01 0.549E+01 -.119E-03 -.449E-03 0.161E-04
-.786E+02 -.277E+02 -.290E+02 0.827E+02 0.307E+02 0.315E+02 -.407E+01 -.299E+01 -.251E+01 -.223E-03 -.411E-03 -.305E-03
0.767E+02 0.329E+02 -.145E+02 -.802E+02 -.372E+02 0.150E+02 0.352E+01 0.428E+01 -.480E+00 0.102E-04 0.550E-03 0.143E-03
0.431E+02 -.574E+02 -.517E+02 -.445E+02 0.613E+02 0.557E+02 0.137E+01 -.387E+01 -.390E+01 -.364E-04 -.246E-03 -.490E-03
0.461E+02 -.449E+02 0.513E+02 -.468E+02 0.472E+02 -.564E+02 0.688E+00 -.231E+01 0.502E+01 -.150E-03 0.123E-03 0.149E-03
0.691E+02 0.148E+03 0.209E+03 -.705E+02 -.148E+03 -.243E+03 0.137E+01 -.438E+00 0.341E+02 0.315E-02 -.513E-02 -.552E-02
-.139E+03 -.827E+01 -.211E+03 0.133E+03 0.151E+02 0.244E+03 0.563E+01 -.677E+01 -.335E+02 0.395E-02 0.102E-02 0.302E-02
0.264E+02 -.113E+03 -.231E+03 -.795E+01 0.118E+03 0.261E+03 -.184E+02 -.465E+01 -.299E+02 -.868E-02 0.490E-02 0.534E-02
-----------------------------------------------------------------------------------------------
0.711E+01 0.581E+01 0.253E+02 0.426E-13 0.142E-13 0.568E-13 -.712E+01 -.578E+01 -.253E+02 0.416E-03 -.261E-02 -.165E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24463 10.39242 10.26728 -0.015223 -0.051392 0.060146
6.46385 11.37963 8.70863 0.043666 0.087085 -0.013894
6.96616 12.62486 8.70451 -0.027664 -0.046760 -0.010070
5.11622 7.93303 10.62418 0.003647 0.012857 0.003383
8.90213 9.82675 10.51952 -0.021783 0.005352 0.027251
3.96345 11.54742 11.16439 0.014820 -0.007855 0.006115
6.17773 10.93492 7.75009 -0.019462 -0.029862 -0.039883
7.09647 13.20154 7.78369 -0.008834 -0.001459 -0.016098
7.27088 13.12781 9.62711 0.008887 0.005325 0.023977
5.91005 7.18211 10.77156 -0.001077 0.010876 -0.016424
4.81665 8.32179 11.61177 -0.008963 -0.000392 0.009767
4.24701 7.44339 10.15833 0.034103 0.005534 0.001338
9.09708 8.75543 10.68559 0.002373 -0.027659 -0.004456
8.94111 10.03139 9.43692 -0.004962 0.006653 -0.028651
9.69639 10.40947 11.00954 0.013999 -0.006991 0.015662
3.27045 10.69464 11.25771 -0.012371 -0.017112 -0.015592
3.69766 12.29806 11.92200 0.000344 0.010122 0.018857
3.83583 11.99905 10.16569 0.004639 0.003576 -0.011792
5.56584 8.97469 9.75541 0.001597 0.002180 -0.008935
7.65257 10.19522 11.09698 -0.014644 0.020354 -0.018231
5.30964 11.14170 11.40010 0.006906 0.019568 0.017531
-----------------------------------------------------------------------------------
total drift: -0.009424 0.022386 0.007091
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5315395242 eV
energy without entropy= -116.5432746565 energy(sigma->0) = -116.53545123
d Force = 0.4791878E-03[ 0.244E-04, 0.934E-03] d Energy = 0.5242936E-03-0.451E-04
d Force = 0.2067480E+01[ 0.207E+01, 0.206E+01] d Ewald = 0.2067481E+01-0.111E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000524 1 .order -0.000479 -0.000934 -0.000024
(g-gl).g = 0.212E-02 g.g = 0.217E-02 gl.gl = 0.245E-02
g(Force) = 0.217E-02 g(Stress)= 0.000E+00 ortho =-0.123E-03
gamma = 0.86603
trial = 0.45316
opt step = 0.46248 (harmonic = 0.46531) maximal distance =0.00456948
next E = -116.531540 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4349776E-05 (-0.1241165E-04)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4843209 magnetization -0.0000000
free energy = -0.116531541922E+03 energy without entropy= -0.116543278311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1470562E-05 (-0.3463020E-06)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4843209 magnetization -0.0000000
free energy = -0.116531543393E+03 energy without entropy= -0.116543279583E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4313 3 -58.8534 4 -59.5647 5 -59.5172
6 -59.5303 7 -41.9213 8 -42.0630 9 -42.0304 10 -41.8154
11 -41.8681 12 -41.8401 13 -41.7695 14 -41.8315 15 -41.7651
16 -41.7955 17 -41.8017 18 -41.8165 19 -80.3089 20 -80.2376
21 -80.2395
E-fermi : -6.0250 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 -25.4394 1.00000
2 -24.7858 1.00000
3 -24.7520 1.00000
4 -18.7947 1.00000
5 -17.1301 1.00000
6 -16.6964 1.00000
7 -16.4245 1.00000
8 -14.1730 1.00000
9 -12.9180 1.00000
10 -11.8345 1.00000
11 -11.5722 1.00000
12 -11.4007 1.00000
13 -10.8693 1.00000
14 -10.7972 1.00000
15 -10.6680 1.00000
16 -10.4969 1.00000
17 -10.4113 1.00000
18 -10.2340 1.00000
19 -9.6665 1.00000
20 -8.2910 1.00000
21 -7.7258 1.00000
22 -7.5028 1.00000
23 -6.9193 1.00000
24 -6.8030 1.00000
25 -6.7150 1.00001
26 -6.6081 1.00015
27 -6.1932 0.99985
28 -1.6408 -0.00000
29 -0.5345 0.00000
30 -0.1948 0.00000
31 -0.1415 0.00000
32 0.0451 0.00000
33 0.1001 0.00000
34 0.1066 0.00000
35 0.2474 0.00000
36 0.2894 0.00000
37 0.2962 0.00000
38 0.3474 0.00000
39 0.4601 0.00000
40 0.4614 0.00000
41 0.4646 0.00000
42 0.4822 0.00000
43 0.4988 0.00000
44 0.5200 0.00000
45 0.5570 0.00000
46 0.5932 0.00000
47 0.6557 0.00000
48 0.6665 0.00000
49 0.6896 0.00000
50 0.7155 0.00000
51 0.7473 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 -25.4394 1.00000
2 -24.7858 1.00000
3 -24.7520 1.00000
4 -18.7947 1.00000
5 -17.1301 1.00000
6 -16.6964 1.00000
7 -16.4245 1.00000
8 -14.1730 1.00000
9 -12.9180 1.00000
10 -11.8345 1.00000
11 -11.5722 1.00000
12 -11.4007 1.00000
13 -10.8693 1.00000
14 -10.7972 1.00000
15 -10.6680 1.00000
16 -10.4969 1.00000
17 -10.4113 1.00000
18 -10.2340 1.00000
19 -9.6665 1.00000
20 -8.2910 1.00000
21 -7.7258 1.00000
22 -7.5028 1.00000
23 -6.9193 1.00000
24 -6.8030 1.00000
25 -6.7150 1.00001
26 -6.6081 1.00015
27 -6.1932 0.99985
28 -1.6408 -0.00000
29 -0.5345 0.00000
30 -0.1948 0.00000
31 -0.1415 0.00000
32 0.0451 0.00000
33 0.1001 0.00000
34 0.1066 0.00000
35 0.2473 0.00000
36 0.2893 0.00000
37 0.2962 0.00000
38 0.3474 0.00000
39 0.4601 0.00000
40 0.4614 0.00000
41 0.4646 0.00000
42 0.4822 0.00000
43 0.4988 0.00000
44 0.5200 0.00000
45 0.5569 0.00000
46 0.5931 0.00000
47 0.6556 0.00000
48 0.6664 0.00000
49 0.6895 0.00000
50 0.7154 0.00000
51 0.7472 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.353 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 15.165
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 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.353 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.571 -5.965 -0.663 1.198 -0.135 0.285 -0.506 0.060
-5.965 3.262 0.491 -0.886 0.097 -0.195 0.343 -0.040
-0.663 0.491 5.204 0.592 0.038 -1.629 -0.303 -0.012
1.198 -0.886 0.592 5.382 0.244 -0.302 -1.684 -0.121
-0.135 0.097 0.038 0.244 5.580 -0.013 -0.121 -1.798
0.285 -0.195 -1.629 -0.302 -0.013 0.534 0.132 0.003
-0.506 0.343 -0.303 -1.684 -0.121 0.132 0.549 0.052
0.060 -0.040 -0.012 -0.121 -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 1189.87671 2137.59661 1296.30616 18.11158 -207.21767 -243.94641
Hartree 1754.40191 2739.30218 2048.05593 -5.40558 -181.82526 -200.66194
E(xc) -215.74043 -215.49627 -215.62133 0.25451 -0.02159 -0.01708
Local -3501.86716 -5446.47102 -3917.55628 -11.61993 390.90420 442.08403
n-local -87.89310 -94.02908 -95.66068 -1.74549 -1.66460 -1.94729
augment 13.55273 15.43327 15.69207 0.40595 0.25671 0.48872
Kinetic 843.62274 859.52197 864.92574 -0.11480 -0.46025 3.98558
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1024433 -3.1981799 -2.9142428 -0.1137614 -0.0284677 -0.0143887
in kB -0.4142220 -0.4270043 -0.3890945 -0.0151888 -0.0038009 -0.0019211
external PRESSURE = -0.4101069 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.504E+02 0.111E+02 0.288E+02 -.525E+02 -.245E-02 -.124E+01 0.223E+01 -.694E-03 -.799E-04 -.184E-02
0.160E+02 -.487E+01 0.146E+03 -.168E+02 0.247E+01 -.143E+03 0.798E+00 0.249E+01 -.209E+01 0.403E-03 0.292E-03 -.103E-02
-.651E+02 -.187E+03 0.846E+02 0.653E+02 0.187E+03 -.847E+02 -.186E+00 -.418E+00 0.143E+00 0.654E-04 0.664E-04 -.101E-02
0.904E+02 0.211E+03 -.719E+02 -.925E+02 -.216E+03 0.757E+02 0.210E+01 0.497E+01 -.376E+01 0.318E-03 -.112E-03 -.112E-02
-.235E+03 0.574E+02 0.248E+02 0.241E+03 -.591E+02 -.272E+02 -.602E+01 0.170E+01 0.244E+01 0.209E-02 -.882E-03 -.219E-02
0.221E+03 -.987E+02 -.330E+02 -.227E+03 0.101E+03 0.322E+02 0.622E+01 -.203E+01 0.803E+00 0.105E-02 -.745E-04 -.764E-03
0.162E+02 0.172E+02 0.821E+02 -.177E+02 -.195E+02 -.870E+02 0.148E+01 0.230E+01 0.491E+01 0.120E-03 0.102E-03 -.142E-03
-.142E+02 -.515E+02 0.610E+02 0.148E+02 0.545E+02 -.658E+02 -.672E+00 -.298E+01 0.478E+01 0.487E-04 0.939E-04 -.445E-04
-.284E+02 -.617E+02 -.332E+02 0.300E+02 0.644E+02 0.380E+02 -.159E+01 -.262E+01 -.482E+01 -.196E-04 -.207E-04 -.266E-03
-.333E+02 0.764E+02 -.163E+02 0.374E+02 -.802E+02 0.170E+02 -.401E+01 0.382E+01 -.756E+00 0.419E-04 -.164E-03 -.174E-03
0.348E+02 0.183E+02 -.709E+02 -.364E+02 -.164E+02 0.759E+02 0.153E+01 -.192E+01 -.503E+01 0.230E-05 -.152E-03 -.138E-03
0.640E+02 0.566E+02 0.214E+02 -.685E+02 -.591E+02 -.237E+02 0.444E+01 0.251E+01 0.238E+01 -.253E-04 -.751E-04 -.126E-03
-.465E+02 0.714E+02 -.919E+01 0.476E+02 -.769E+02 0.100E+02 -.101E+01 0.544E+01 -.851E+00 0.335E-03 -.178E-03 -.294E-03
-.459E+02 -.677E+00 0.664E+02 0.462E+02 0.173E+01 -.719E+02 -.270E+00 -.104E+01 0.549E+01 0.143E-03 -.307E-04 -.453E-03
-.786E+02 -.277E+02 -.290E+02 0.827E+02 0.307E+02 0.315E+02 -.407E+01 -.299E+01 -.251E+01 0.342E-03 0.102E-04 -.370E-03
0.767E+02 0.329E+02 -.145E+02 -.802E+02 -.372E+02 0.150E+02 0.352E+01 0.428E+01 -.480E+00 -.919E-04 -.190E-03 -.146E-03
0.431E+02 -.574E+02 -.518E+02 -.445E+02 0.613E+02 0.557E+02 0.137E+01 -.387E+01 -.390E+01 -.281E-04 0.301E-03 -.464E-04
0.461E+02 -.449E+02 0.513E+02 -.468E+02 0.472E+02 -.564E+02 0.688E+00 -.231E+01 0.502E+01 0.143E-03 0.886E-04 -.509E-03
0.691E+02 0.148E+03 0.209E+03 -.705E+02 -.148E+03 -.243E+03 0.137E+01 -.439E+00 0.341E+02 0.537E-03 -.193E-03 -.155E-02
-.139E+03 -.829E+01 -.211E+03 0.133E+03 0.151E+02 0.244E+03 0.562E+01 -.677E+01 -.335E+02 -.222E-03 -.911E-03 -.313E-02
0.264E+02 -.113E+03 -.231E+03 -.794E+01 0.118E+03 0.261E+03 -.184E+02 -.465E+01 -.299E+02 0.982E-03 -.282E-03 -.197E-02
-----------------------------------------------------------------------------------------------
0.710E+01 0.581E+01 0.253E+02 0.142E-13 0.000E+00 0.171E-12 -.712E+01 -.578E+01 -.253E+02 0.554E-02 -.239E-02 -.173E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24463 10.39245 10.26727 -0.015498 -0.051583 0.061207
6.46385 11.37964 8.70861 0.044464 0.088276 -0.014519
6.96618 12.62490 8.70443 -0.028680 -0.048668 -0.010636
5.11626 7.93302 10.62417 0.003662 0.013204 0.002665
8.90212 9.82672 10.51953 -0.023219 0.005244 0.029566
3.96343 11.54743 11.16444 0.014662 -0.008405 0.006590
6.17775 10.93490 7.75013 -0.019741 -0.030255 -0.040863
7.09645 13.20151 7.78358 -0.008654 -0.001115 -0.016720
7.27087 13.12789 9.62698 0.009286 0.005952 0.024684
5.91010 7.18213 10.77153 -0.001043 0.010764 -0.016350
4.81665 8.32180 11.61175 -0.008837 -0.000665 0.009633
4.24708 7.44337 10.15827 0.034087 0.005421 0.001421
9.09699 8.75539 10.68559 0.002092 -0.027473 -0.004517
8.94111 10.03138 9.43697 -0.005219 0.006784 -0.029499
9.69640 10.40937 11.00960 0.013615 -0.007249 0.015409
3.27044 10.69463 11.25772 -0.012072 -0.016406 -0.015531
3.69765 12.29803 11.92209 0.000266 0.009774 0.018450
3.83580 11.99910 10.16578 0.004411 0.003765 -0.011893
5.56587 8.97468 9.75539 0.002138 0.001786 -0.010166
7.65256 10.19526 11.09702 -0.012974 0.020495 -0.018653
5.30962 11.14172 11.40013 0.007253 0.020355 0.019722
-----------------------------------------------------------------------------------
total drift: -0.009120 0.022793 0.007878
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5315433927 eV
energy without entropy= -116.5432795826 energy(sigma->0) = -116.53545546
d Force = 0.5064236E-06[ 0.511E-06, 0.502E-06] d Energy = 0.3868532E-05-0.336E-05
d Force = 0.4261026E-01[ 0.426E-01, 0.426E-01] d Ewald = 0.4261026E-01 0.355E-10
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2385387E-03 (-0.1816338E-01)
number of electron 54.0000004 magnetization -0.0000000
augmentation part 2.4839228 magnetization -0.0000000
free energy = -0.116531780461E+03 energy without entropy= -0.116543538540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2019305E-03 (-0.3305003E-03)
number of electron 54.0000004 magnetization -0.0000000
augmentation part 2.4843345 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
1.0779
free energy = -0.116531982391E+03 energy without entropy= -0.116543743562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1627118E-04 (-0.1260475E-04)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4842229 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6004
0.9905 2.2104
free energy = -0.116531966120E+03 energy without entropy= -0.116543725161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1107787E-04 (-0.6576031E-05)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4840292 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
2.3520 0.9543 0.9543
free energy = -0.116531977198E+03 energy without entropy= -0.116543734913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9836394E-06 (-0.1236282E-05)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4840292 magnetization -0.0000000
free energy = -0.116531978182E+03 energy without entropy= -0.116543737301E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7821 2 -58.4274 3 -58.8448 4 -59.5668 5 -59.5219
6 -59.5283 7 -41.9114 8 -42.0620 9 -42.0211 10 -41.8245
11 -41.8719 12 -41.8467 13 -41.7697 14 -41.8365 15 -41.7647
16 -41.7874 17 -41.7987 18 -41.8155 19 -80.3134 20 -80.2405
21 -80.2392
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 -25.4399 1.00000
2 -24.7877 1.00000
3 -24.7533 1.00000
4 -18.7964 1.00000
5 -17.1303 1.00000
6 -16.6999 1.00000
7 -16.4232 1.00000
8 -14.1642 1.00000
9 -12.9168 1.00000
10 -11.8341 1.00000
11 -11.5738 1.00000
12 -11.3963 1.00000
13 -10.8715 1.00000
14 -10.7994 1.00000
15 -10.6682 1.00000
16 -10.4980 1.00000
17 -10.4132 1.00000
18 -10.2336 1.00000
19 -9.6675 1.00000
20 -8.2846 1.00000
21 -7.7278 1.00000
22 -7.5048 1.00000
23 -6.9202 1.00000
24 -6.8023 1.00000
25 -6.7173 1.00001
26 -6.6054 1.00018
27 -6.1968 0.99982
28 -1.6270 -0.00000
29 -0.5337 0.00000
30 -0.1923 0.00000
31 -0.1397 0.00000
32 0.0470 0.00000
33 0.1020 0.00000
34 0.1056 0.00000
35 0.2447 0.00000
36 0.2906 0.00000
37 0.2914 0.00000
38 0.3483 0.00000
39 0.4602 0.00000
40 0.4651 0.00000
41 0.4673 0.00000
42 0.4817 0.00000
43 0.5004 0.00000
44 0.5177 0.00000
45 0.5462 0.00000
46 0.5907 0.00000
47 0.6450 0.00000
48 0.6627 0.00000
49 0.6939 0.00000
50 0.7153 0.00000
51 0.7383 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 -25.4399 1.00000
2 -24.7877 1.00000
3 -24.7533 1.00000
4 -18.7964 1.00000
5 -17.1303 1.00000
6 -16.6999 1.00000
7 -16.4232 1.00000
8 -14.1642 1.00000
9 -12.9168 1.00000
10 -11.8341 1.00000
11 -11.5738 1.00000
12 -11.3963 1.00000
13 -10.8715 1.00000
14 -10.7994 1.00000
15 -10.6682 1.00000
16 -10.4980 1.00000
17 -10.4132 1.00000
18 -10.2336 1.00000
19 -9.6675 1.00000
20 -8.2846 1.00000
21 -7.7278 1.00000
22 -7.5048 1.00000
23 -6.9202 1.00000
24 -6.8023 1.00000
25 -6.7173 1.00001
26 -6.6054 1.00018
27 -6.1968 0.99982
28 -1.6270 -0.00000
29 -0.5337 0.00000
30 -0.1923 0.00000
31 -0.1397 0.00000
32 0.0469 0.00000
33 0.1020 0.00000
34 0.1056 0.00000
35 0.2447 0.00000
36 0.2906 0.00000
37 0.2914 0.00000
38 0.3483 0.00000
39 0.4602 0.00000
40 0.4651 0.00000
41 0.4672 0.00000
42 0.4817 0.00000
43 0.5004 0.00000
44 0.5177 0.00000
45 0.5462 0.00000
46 0.5907 0.00000
47 0.6450 0.00000
48 0.6627 0.00000
49 0.6939 0.00000
50 0.7153 0.00000
51 0.7383 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 -0.005 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 4.353 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 15.161 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 15.165
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 4.353 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 15.161 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.549 -5.952 -0.671 1.203 -0.122 0.288 -0.507 0.054
-5.952 3.256 0.496 -0.888 0.089 -0.196 0.344 -0.037
-0.671 0.496 5.195 0.599 0.040 -1.626 -0.305 -0.013
1.203 -0.888 0.599 5.364 0.255 -0.304 -1.678 -0.125
-0.122 0.089 0.040 0.255 5.578 -0.013 -0.125 -1.797
0.288 -0.196 -1.626 -0.304 -0.013 0.533 0.133 0.004
-0.507 0.344 -0.305 -1.678 -0.125 0.133 0.547 0.053
0.054 -0.037 -0.013 -0.125 -1.797 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 1188.38071 2137.27465 1296.77330 17.50071 -206.27974 -243.72070
Hartree 1752.94712 2738.71488 2048.70798 -5.88281 -181.38189 -200.74876
E(xc) -215.73811 -215.49130 -215.61583 0.25368 -0.01997 -0.01814
Local -3498.92389 -5445.46594 -3918.73247 -10.53647 389.59594 441.98559
n-local -87.89367 -94.02261 -95.69134 -1.74099 -1.63667 -1.92412
augment 13.55153 15.42716 15.68923 0.40700 0.25097 0.48645
Kinetic 843.66321 859.46534 864.89843 -0.09115 -0.59557 3.97959
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0689574 -3.1536662 -3.0265581 -0.0900284 -0.0669281 0.0399137
in kB -0.4097512 -0.4210610 -0.4040902 -0.0120201 -0.0089359 0.0053291
external PRESSURE = -0.4116341 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.277E+02 0.503E+02 0.108E+02 0.289E+02 -.525E+02 -.719E-01 -.117E+01 0.218E+01 0.234E-02 -.466E-02 0.113E-02
0.162E+02 -.459E+01 0.145E+03 -.169E+02 0.213E+01 -.143E+03 0.777E+00 0.241E+01 -.209E+01 0.137E-02 -.403E-03 -.341E-02
-.652E+02 -.187E+03 0.846E+02 0.654E+02 0.188E+03 -.848E+02 -.182E+00 -.391E+00 0.155E+00 -.698E-03 -.305E-02 -.501E-02
0.903E+02 0.211E+03 -.720E+02 -.924E+02 -.216E+03 0.758E+02 0.210E+01 0.498E+01 -.377E+01 0.274E-02 -.285E-02 -.187E-02
-.234E+03 0.576E+02 0.247E+02 0.240E+03 -.593E+02 -.271E+02 -.601E+01 0.171E+01 0.245E+01 -.233E-02 -.381E-02 0.219E-02
0.221E+03 -.986E+02 -.330E+02 -.227E+03 0.101E+03 0.322E+02 0.621E+01 -.204E+01 0.799E+00 -.168E-03 -.714E-03 0.303E-02
0.162E+02 0.174E+02 0.820E+02 -.177E+02 -.197E+02 -.869E+02 0.148E+01 0.231E+01 0.489E+01 0.333E-03 -.670E-04 0.645E-04
-.141E+02 -.514E+02 0.611E+02 0.148E+02 0.544E+02 -.660E+02 -.665E+00 -.298E+01 0.480E+01 -.201E-04 -.411E-03 -.180E-03
-.283E+02 -.618E+02 -.331E+02 0.299E+02 0.644E+02 0.379E+02 -.158E+01 -.263E+01 -.480E+01 0.217E-03 -.360E-04 0.808E-04
-.334E+02 0.764E+02 -.162E+02 0.375E+02 -.803E+02 0.170E+02 -.402E+01 0.382E+01 -.750E+00 0.391E-04 0.472E-04 -.354E-03
0.349E+02 0.183E+02 -.708E+02 -.365E+02 -.164E+02 0.758E+02 0.154E+01 -.192E+01 -.502E+01 0.454E-03 -.478E-03 -.976E-04
0.640E+02 0.567E+02 0.215E+02 -.684E+02 -.592E+02 -.239E+02 0.444E+01 0.252E+01 0.239E+01 0.619E-03 -.252E-03 -.114E-03
-.464E+02 0.715E+02 -.914E+01 0.474E+02 -.769E+02 0.998E+01 -.100E+01 0.544E+01 -.845E+00 -.166E-03 -.787E-03 0.233E-03
-.460E+02 -.706E+00 0.664E+02 0.462E+02 0.176E+01 -.719E+02 -.275E+00 -.105E+01 0.549E+01 -.489E-04 -.704E-03 -.428E-03
-.786E+02 -.275E+02 -.291E+02 0.827E+02 0.304E+02 0.316E+02 -.407E+01 -.297E+01 -.252E+01 0.360E-03 -.267E-03 0.494E-03
0.766E+02 0.330E+02 -.144E+02 -.801E+02 -.372E+02 0.149E+02 0.351E+01 0.427E+01 -.467E+00 -.747E-04 -.523E-03 0.356E-03
0.431E+02 -.573E+02 -.519E+02 -.445E+02 0.612E+02 0.558E+02 0.137E+01 -.386E+01 -.391E+01 0.322E-04 -.205E-03 0.211E-03
0.461E+02 -.449E+02 0.513E+02 -.468E+02 0.473E+02 -.563E+02 0.690E+00 -.232E+01 0.502E+01 -.211E-03 -.702E-04 -.676E-04
0.690E+02 0.148E+03 0.209E+03 -.704E+02 -.148E+03 -.243E+03 0.138E+01 -.397E+00 0.341E+02 0.332E-02 -.801E-02 -.229E-02
-.139E+03 -.887E+01 -.211E+03 0.133E+03 0.158E+02 0.244E+03 0.555E+01 -.690E+01 -.335E+02 -.298E-02 0.148E-04 0.467E-02
0.262E+02 -.113E+03 -.231E+03 -.760E+01 0.118E+03 0.260E+03 -.185E+02 -.469E+01 -.299E+02 -.262E-02 0.628E-03 0.813E-02
-----------------------------------------------------------------------------------------------
0.732E+01 0.591E+01 0.252E+02 -.142E-13 0.284E-13 0.114E-12 -.733E+01 -.586E+01 -.252E+02 0.252E-02 -.266E-01 0.676E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24454 10.39233 10.26839 -0.036735 0.007797 0.029277
6.46469 11.38190 8.70782 -0.005179 -0.046157 0.011080
6.96640 12.62539 8.70103 0.003022 0.037711 0.020934
5.11764 7.93284 10.62391 -0.001292 0.035386 -0.008511
8.90122 9.82562 10.52045 -0.018417 0.005682 0.049687
3.96299 11.54777 11.16667 -0.009166 -0.021887 0.009822
6.17791 10.93360 7.75051 -0.014574 -0.017871 -0.029594
7.09531 13.20010 7.77950 -0.002976 0.010584 -0.033175
7.27099 13.13122 9.62278 0.005701 -0.003956 0.008683
5.91183 7.18315 10.77015 0.013354 -0.002111 -0.002922
4.81617 8.32197 11.61107 -0.002974 -0.007600 0.001775
4.25040 7.44285 10.15613 0.015900 -0.003865 0.001749
9.09389 8.75342 10.68556 -0.003834 -0.017958 -0.004463
8.94111 10.03103 9.43827 -0.005383 0.010262 -0.032600
9.69695 10.40580 11.01214 0.001193 -0.013304 0.006267
3.26986 10.69393 11.25776 -0.000406 0.000129 -0.012754
3.69727 12.29688 11.92589 -0.005309 0.007733 0.015428
3.83500 12.00077 10.16887 0.003338 0.009587 -0.016924
5.56681 8.97470 9.75443 0.004591 0.014461 0.004898
7.65195 10.19720 11.09803 0.017663 0.005098 -0.015217
5.30888 11.14287 11.40163 0.041483 -0.009721 -0.003438
-----------------------------------------------------------------------------------
total drift: -0.007853 0.023825 0.005577
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5319781817 eV
energy without entropy= -116.5437373013 energy(sigma->0) = -116.53589789
d Force = 0.4265661E-03[ 0.108E-03, 0.745E-03] d Energy = 0.4347889E-03-0.822E-05
d Force = 0.1350805E+01[ 0.135E+01, 0.135E+01] d Ewald = 0.1350805E+01-0.491E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000435 1 .order -0.000427 -0.000745 -0.000108
(g-gl).g = 0.164E-02 g.g = 0.160E-02 gl.gl = 0.217E-02
g(Force) = 0.160E-02 g(Stress)= 0.000E+00 ortho = 0.548E-04
gamma = 0.75642
trial = 0.45502
opt step = 0.53236 (harmonic = 0.53236) maximal distance =0.00445253
next E = -116.531979 (d E = -0.00044)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5640140E-05 (-0.5291452E-03)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4840800 magnetization -0.0000000
free energy = -0.116531982838E+03 energy without entropy= -0.116543747382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6916353E-05 (-0.1022714E-04)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4841553 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
1.0635
free energy = -0.116531989755E+03 energy without entropy= -0.116543754808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 3) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.2174088E-06 (-0.2960325E-06)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4841553 magnetization -0.0000000
free energy = -0.116531989537E+03 energy without entropy= -0.116543754000E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7824 2 -58.4272 3 -58.8434 4 -59.5671 5 -59.5217
6 -59.5280 7 -41.9098 8 -42.0632 9 -42.0175 10 -41.8271
11 -41.8722 12 -41.8478 13 -41.7706 14 -41.8367 15 -41.7641
16 -41.7860 17 -41.7991 18 -41.8141 19 -80.3145 20 -80.2419
21 -80.2387
E-fermi : -6.0294 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 -25.4400 1.00000
2 -24.7883 1.00000
3 -24.7534 1.00000
4 -18.7969 1.00000
5 -17.1303 1.00000
6 -16.7006 1.00000
7 -16.4228 1.00000
8 -14.1625 1.00000
9 -12.9166 1.00000
10 -11.8341 1.00000
11 -11.5740 1.00000
12 -11.3956 1.00000
13 -10.8719 1.00000
14 -10.8000 1.00000
15 -10.6681 1.00000
16 -10.4983 1.00000
17 -10.4135 1.00000
18 -10.2335 1.00000
19 -9.6676 1.00000
20 -8.2834 1.00000
21 -7.7283 1.00000
22 -7.5052 1.00000
23 -6.9204 1.00000
24 -6.8023 1.00000
25 -6.7179 1.00001
26 -6.6049 1.00018
27 -6.1976 0.99981
28 -1.6245 -0.00000
29 -0.5341 0.00000
30 -0.1923 0.00000
31 -0.1391 0.00000
32 0.0475 0.00000
33 0.1018 0.00000
34 0.1057 0.00000
35 0.2439 0.00000
36 0.2900 0.00000
37 0.2934 0.00000
38 0.3485 0.00000
39 0.4588 0.00000
40 0.4648 0.00000
41 0.4681 0.00000
42 0.4809 0.00000
43 0.5009 0.00000
44 0.5172 0.00000
45 0.5454 0.00000
46 0.5909 0.00000
47 0.6449 0.00000
48 0.6641 0.00000
49 0.6957 0.00000
50 0.7150 0.00000
51 0.7369 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 -25.4400 1.00000
2 -24.7883 1.00000
3 -24.7534 1.00000
4 -18.7969 1.00000
5 -17.1303 1.00000
6 -16.7006 1.00000
7 -16.4228 1.00000
8 -14.1625 1.00000
9 -12.9166 1.00000
10 -11.8341 1.00000
11 -11.5740 1.00000
12 -11.3956 1.00000
13 -10.8719 1.00000
14 -10.8000 1.00000
15 -10.6681 1.00000
16 -10.4983 1.00000
17 -10.4135 1.00000
18 -10.2335 1.00000
19 -9.6676 1.00000
20 -8.2834 1.00000
21 -7.7283 1.00000
22 -7.5052 1.00000
23 -6.9204 1.00000
24 -6.8023 1.00000
25 -6.7179 1.00001
26 -6.6049 1.00018
27 -6.1976 0.99981
28 -1.6245 -0.00000
29 -0.5341 0.00000
30 -0.1924 0.00000
31 -0.1391 0.00000
32 0.0475 0.00000
33 0.1017 0.00000
34 0.1057 0.00000
35 0.2439 0.00000
36 0.2900 0.00000
37 0.2934 0.00000
38 0.3485 0.00000
39 0.4587 0.00000
40 0.4648 0.00000
41 0.4681 0.00000
42 0.4809 0.00000
43 0.5009 0.00000
44 0.5172 0.00000
45 0.5453 0.00000
46 0.5909 0.00000
47 0.6449 0.00000
48 0.6640 0.00000
49 0.6957 0.00000
50 0.7150 0.00000
51 0.7368 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 -0.005 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 4.353 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 15.161 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.165
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 4.353 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 15.161 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.546 -5.951 -0.674 1.203 -0.117 0.289 -0.508 0.052
-5.951 3.255 0.497 -0.888 0.086 -0.197 0.344 -0.036
-0.674 0.497 5.194 0.600 0.041 -1.625 -0.305 -0.013
1.203 -0.888 0.600 5.362 0.258 -0.304 -1.677 -0.126
-0.117 0.086 0.041 0.258 5.579 -0.014 -0.126 -1.797
0.289 -0.197 -1.625 -0.304 -0.014 0.532 0.133 0.004
-0.508 0.344 -0.305 -1.677 -0.126 0.133 0.546 0.053
0.052 -0.036 -0.013 -0.126 -1.797 0.004 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 1188.12610 2137.21985 1296.85265 17.39700 -206.12077 -243.68249
Hartree 1752.69725 2738.61836 2048.82930 -5.96743 -181.30542 -200.76112
E(xc) -215.73748 -215.49022 -215.61462 0.25350 -0.01966 -0.01835
Local -3498.41636 -5445.29203 -3918.93801 -10.34889 389.37252 441.96443
n-local -87.89735 -94.02435 -95.70016 -1.74023 -1.63207 -1.92033
augment 13.55252 15.42726 15.68998 0.40720 0.25004 0.48609
Kinetic 843.67431 859.45770 864.90162 -0.08595 -0.61723 3.97924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0568595 -3.1392846 -3.0350956 -0.0847946 -0.0726019 0.0474605
in kB -0.4081359 -0.4191409 -0.4052301 -0.0113213 -0.0096934 0.0063367
external PRESSURE = -0.4108356 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.278E+02 0.503E+02 0.107E+02 0.289E+02 -.525E+02 -.832E-01 -.116E+01 0.217E+01 -.434E-03 -.275E-02 0.592E-03
0.162E+02 -.454E+01 0.145E+03 -.170E+02 0.207E+01 -.143E+03 0.773E+00 0.240E+01 -.209E+01 -.227E-03 -.344E-02 0.342E-02
-.653E+02 -.187E+03 0.846E+02 0.655E+02 0.188E+03 -.848E+02 -.183E+00 -.387E+00 0.156E+00 0.147E-02 0.752E-03 0.490E-02
0.903E+02 0.211E+03 -.721E+02 -.924E+02 -.216E+03 0.758E+02 0.210E+01 0.498E+01 -.378E+01 -.125E-02 -.552E-03 0.178E-02
-.234E+03 0.576E+02 0.247E+02 0.240E+03 -.593E+02 -.271E+02 -.601E+01 0.171E+01 0.245E+01 0.221E-02 -.849E-04 -.116E-02
0.221E+03 -.986E+02 -.330E+02 -.227E+03 0.101E+03 0.323E+02 0.621E+01 -.204E+01 0.799E+00 0.637E-03 -.229E-02 -.305E-02
0.162E+02 0.174E+02 0.820E+02 -.177E+02 -.197E+02 -.869E+02 0.148E+01 0.232E+01 0.489E+01 -.184E-03 -.754E-03 -.250E-05
-.141E+02 -.514E+02 0.612E+02 0.147E+02 0.544E+02 -.660E+02 -.664E+00 -.297E+01 0.480E+01 0.314E-03 0.400E-03 0.568E-03
-.283E+02 -.618E+02 -.331E+02 0.299E+02 0.644E+02 0.379E+02 -.158E+01 -.263E+01 -.480E+01 0.182E-06 -.758E-03 0.541E-03
-.334E+02 0.764E+02 -.162E+02 0.375E+02 -.803E+02 0.170E+02 -.402E+01 0.382E+01 -.749E+00 -.323E-03 -.210E-03 0.263E-03
0.349E+02 0.183E+02 -.708E+02 -.365E+02 -.164E+02 0.758E+02 0.154E+01 -.192E+01 -.502E+01 0.141E-03 -.484E-03 -.331E-03
0.640E+02 0.567E+02 0.215E+02 -.684E+02 -.592E+02 -.239E+02 0.444E+01 0.252E+01 0.240E+01 -.159E-03 -.148E-04 0.540E-03
-.464E+02 0.715E+02 -.913E+01 0.474E+02 -.769E+02 0.997E+01 -.998E+00 0.544E+01 -.844E+00 0.468E-03 0.287E-03 -.206E-03
-.460E+02 -.711E+00 0.664E+02 0.462E+02 0.177E+01 -.719E+02 -.276E+00 -.105E+01 0.549E+01 0.435E-03 -.312E-03 0.416E-03
-.787E+02 -.275E+02 -.291E+02 0.827E+02 0.304E+02 0.316E+02 -.407E+01 -.297E+01 -.252E+01 -.133E-03 -.917E-04 -.759E-03
0.766E+02 0.330E+02 -.144E+02 -.801E+02 -.372E+02 0.148E+02 0.351E+01 0.427E+01 -.465E+00 0.306E-03 -.550E-03 -.491E-03
0.431E+02 -.573E+02 -.519E+02 -.445E+02 0.612E+02 0.558E+02 0.137E+01 -.386E+01 -.391E+01 0.565E-04 0.180E-03 -.500E-03
0.461E+02 -.450E+02 0.513E+02 -.468E+02 0.473E+02 -.563E+02 0.690E+00 -.232E+01 0.502E+01 0.152E-03 -.654E-03 -.425E-03
0.690E+02 0.148E+03 0.209E+03 -.704E+02 -.148E+03 -.243E+03 0.138E+01 -.391E+00 0.341E+02 -.249E-02 -.310E-02 0.511E-02
-.139E+03 -.896E+01 -.211E+03 0.133E+03 0.159E+02 0.244E+03 0.554E+01 -.692E+01 -.334E+02 0.454E-02 -.110E-01 -.315E-02
0.261E+02 -.113E+03 -.231E+03 -.754E+01 0.118E+03 0.260E+03 -.185E+02 -.469E+01 -.298E+02 0.414E-02 -.886E-02 -.611E-02
-----------------------------------------------------------------------------------------------
0.735E+01 0.593E+01 0.252E+02 0.711E-13 0.142E-13 0.171E-12 -.737E+01 -.587E+01 -.252E+02 0.967E-02 -.343E-01 0.195E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24453 10.39231 10.26858 -0.039631 0.017857 0.023591
6.46483 11.38229 8.70768 -0.013204 -0.068623 0.014256
6.96644 12.62547 8.70045 0.007576 0.050838 0.025028
5.11787 7.93281 10.62386 -0.001766 0.039055 -0.010926
8.90107 9.82544 10.52061 -0.018691 0.004739 0.054005
3.96292 11.54783 11.16705 -0.012924 -0.023805 0.011275
6.17794 10.93338 7.75058 -0.013357 -0.015284 -0.027287
7.09512 13.19986 7.77881 -0.002089 0.012241 -0.035740
7.27101 13.13178 9.62206 0.005369 -0.005270 0.006526
5.91212 7.18332 10.76991 0.015607 -0.003819 -0.000869
4.81609 8.32200 11.61096 -0.001873 -0.008657 0.000589
4.25096 7.44276 10.15576 0.013166 -0.005244 0.001774
9.09336 8.75308 10.68555 -0.004887 -0.016871 -0.004223
8.94111 10.03097 9.43849 -0.005599 0.010996 -0.033994
9.69705 10.40519 11.01257 -0.000282 -0.013803 0.005326
3.26976 10.69381 11.25777 0.001483 0.002898 -0.012106
3.69721 12.29668 11.92654 -0.006088 0.007315 0.014850
3.83486 12.00105 10.16939 0.003136 0.010924 -0.018094
5.56697 8.97470 9.75426 0.005038 0.015763 0.007314
7.65185 10.19753 11.09821 0.022138 0.002730 -0.015761
5.30876 11.14307 11.40189 0.046878 -0.013979 -0.005533
-----------------------------------------------------------------------------------
total drift: -0.009716 0.022068 0.005325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5319895371 eV
energy without entropy= -116.5437540001 energy(sigma->0) = -116.53591102
d Force = 0.1037370E-04[ 0.236E-05, 0.184E-04] d Energy = 0.1135545E-04-0.982E-06
d Force = 0.2300634E+00[ 0.230E+00, 0.230E+00] d Ewald = 0.2300634E+00-0.252E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2366844E-03 (-0.1230936E-01)
number of electron 54.0000007 magnetization 0.0000000
augmentation part 2.4832785 magnetization -0.0000000
free energy = -0.116532226439E+03 energy without entropy= -0.116543996690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1138811E-03 (-0.2116743E-03)
number of electron 54.0000007 magnetization 0.0000000
augmentation part 2.4840625 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
1.1120
free energy = -0.116532340320E+03 energy without entropy= -0.116544109353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1479639E-04 (-0.9506198E-05)
number of electron 54.0000007 magnetization 0.0000000
augmentation part 2.4838104 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6138
0.9217 2.3060
free energy = -0.116532325524E+03 energy without entropy= -0.116544090177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9359372E-05 (-0.5846590E-05)
number of electron 54.0000007 magnetization 0.0000000
augmentation part 2.4838104 magnetization -0.0000000
free energy = -0.116532334883E+03 energy without entropy= -0.116544098693E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7846 2 -58.4280 3 -58.8423 4 -59.5692 5 -59.5242
6 -59.5366 7 -41.8990 8 -42.0576 9 -42.0216 10 -41.8245
11 -41.8775 12 -41.8524 13 -41.7627 14 -41.8175 15 -41.7635
16 -41.7931 17 -41.7980 18 -41.8119 19 -80.3183 20 -80.2400
21 -80.2440
E-fermi : -6.0320 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 -25.4448 1.00000
2 -24.7942 1.00000
3 -24.7574 1.00000
4 -18.7854 1.00000
5 -17.1306 1.00000
6 -16.7021 1.00000
7 -16.4212 1.00000
8 -14.1584 1.00000
9 -12.9168 1.00000
10 -11.8364 1.00000
11 -11.5753 1.00000
12 -11.3916 1.00000
13 -10.8728 1.00000
14 -10.7977 1.00000
15 -10.6695 1.00000
16 -10.4966 1.00000
17 -10.4181 1.00000
18 -10.2351 1.00000
19 -9.6622 1.00000
20 -8.2819 1.00000
21 -7.7329 1.00000
22 -7.5029 1.00000
23 -6.9140 1.00000
24 -6.8038 1.00000
25 -6.7165 1.00001
26 -6.6079 1.00018
27 -6.2002 0.99981
28 -1.6248 -0.00000
29 -0.5334 0.00000
30 -0.1894 0.00000
31 -0.1351 0.00000
32 0.0481 0.00000
33 0.1009 0.00000
34 0.1074 0.00000
35 0.2432 0.00000
36 0.2859 0.00000
37 0.2959 0.00000
38 0.3523 0.00000
39 0.4558 0.00000
40 0.4642 0.00000
41 0.4670 0.00000
42 0.4810 0.00000
43 0.5014 0.00000
44 0.5160 0.00000
45 0.5453 0.00000
46 0.5892 0.00000
47 0.6389 0.00000
48 0.6637 0.00000
49 0.6949 0.00000
50 0.7123 0.00000
51 0.7327 0.00000
52 0.7931 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4448 1.00000
2 -24.7942 1.00000
3 -24.7574 1.00000
4 -18.7854 1.00000
5 -17.1306 1.00000
6 -16.7021 1.00000
7 -16.4212 1.00000
8 -14.1584 1.00000
9 -12.9168 1.00000
10 -11.8364 1.00000
11 -11.5753 1.00000
12 -11.3916 1.00000
13 -10.8728 1.00000
14 -10.7977 1.00000
15 -10.6695 1.00000
16 -10.4966 1.00000
17 -10.4181 1.00000
18 -10.2351 1.00000
19 -9.6622 1.00000
20 -8.2819 1.00000
21 -7.7329 1.00000
22 -7.5029 1.00000
23 -6.9140 1.00000
24 -6.8038 1.00000
25 -6.7165 1.00001
26 -6.6079 1.00018
27 -6.2002 0.99981
28 -1.6248 -0.00000
29 -0.5334 0.00000
30 -0.1894 0.00000
31 -0.1351 0.00000
32 0.0481 0.00000
33 0.1009 0.00000
34 0.1074 0.00000
35 0.2432 0.00000
36 0.2858 0.00000
37 0.2958 0.00000
38 0.3523 0.00000
39 0.4558 0.00000
40 0.4642 0.00000
41 0.4670 0.00000
42 0.4810 0.00000
43 0.5014 0.00000
44 0.5160 0.00000
45 0.5452 0.00000
46 0.5892 0.00000
47 0.6389 0.00000
48 0.6637 0.00000
49 0.6949 0.00000
50 0.7123 0.00000
51 0.7327 0.00000
52 0.7931 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.012 0.021 -0.001
-0.005 -0.007 4.353 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 -0.012 8.122 0.004 -0.000 15.161 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.165
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 -0.012 0.021 -0.001
-0.005 -0.007 4.353 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 -0.012 8.122 0.004 -0.000 15.161 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.547 -5.952 -0.672 1.210 -0.121 0.288 -0.510 0.054
-5.952 3.256 0.496 -0.891 0.088 -0.196 0.345 -0.037
-0.672 0.496 5.195 0.613 0.039 -1.626 -0.310 -0.012
1.210 -0.891 0.613 5.361 0.254 -0.309 -1.677 -0.125
-0.121 0.088 0.039 0.254 5.578 -0.013 -0.125 -1.797
0.288 -0.196 -1.626 -0.309 -0.013 0.533 0.135 0.003
-0.510 0.345 -0.310 -1.677 -0.125 0.135 0.547 0.053
0.054 -0.037 -0.012 -0.125 -1.797 0.003 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 1187.15352 2136.69379 1297.36618 16.80272 -204.89236 -243.76645
Hartree 1751.67548 2738.08910 2049.33184 -6.30004 -180.82626 -200.68728
E(xc) -215.72125 -215.47378 -215.59722 0.25268 -0.01921 -0.01839
Local -3496.39629 -5444.26549 -3920.02780 -9.46058 387.78679 441.95249
n-local -87.86911 -93.98437 -95.67754 -1.74992 -1.59144 -1.92896
augment 13.55145 15.42391 15.69040 0.40876 0.24332 0.48627
Kinetic 843.58222 859.31887 864.78923 -0.05453 -0.74759 3.98574
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0798332 -3.2538242 -3.1807568 -0.1008968 -0.0467491 0.0234151
in kB -0.4112032 -0.4344336 -0.4246780 -0.0134712 -0.0062417 0.0031263
external PRESSURE = -0.4234383 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.278E+02 0.503E+02 0.106E+02 0.290E+02 -.524E+02 -.508E-01 -.114E+01 0.212E+01 -.212E-02 -.570E-02 0.724E-02
0.161E+02 -.464E+01 0.145E+03 -.168E+02 0.221E+01 -.143E+03 0.766E+00 0.240E+01 -.210E+01 -.392E-02 -.753E-02 -.203E-03
-.651E+02 -.187E+03 0.847E+02 0.653E+02 0.187E+03 -.848E+02 -.195E+00 -.416E+00 0.145E+00 0.577E-04 0.446E-02 -.156E-02
0.903E+02 0.211E+03 -.722E+02 -.923E+02 -.216E+03 0.760E+02 0.210E+01 0.497E+01 -.378E+01 0.138E-02 0.108E-02 -.305E-02
-.234E+03 0.579E+02 0.246E+02 0.240E+03 -.596E+02 -.271E+02 -.600E+01 0.171E+01 0.241E+01 -.822E-02 -.206E-02 0.896E-02
0.221E+03 -.984E+02 -.332E+02 -.227E+03 0.100E+03 0.324E+02 0.622E+01 -.203E+01 0.779E+00 0.109E-02 -.298E-02 0.630E-02
0.162E+02 0.174E+02 0.819E+02 -.177E+02 -.197E+02 -.867E+02 0.148E+01 0.232E+01 0.487E+01 -.950E-03 -.144E-02 -.105E-02
-.140E+02 -.513E+02 0.612E+02 0.147E+02 0.542E+02 -.661E+02 -.655E+00 -.296E+01 0.481E+01 0.183E-04 0.113E-02 -.117E-02
-.283E+02 -.618E+02 -.330E+02 0.299E+02 0.644E+02 0.378E+02 -.158E+01 -.264E+01 -.480E+01 0.142E-03 0.982E-03 0.170E-02
-.335E+02 0.764E+02 -.162E+02 0.375E+02 -.802E+02 0.169E+02 -.402E+01 0.382E+01 -.742E+00 -.619E-03 0.627E-03 -.444E-03
0.350E+02 0.183E+02 -.707E+02 -.366E+02 -.164E+02 0.758E+02 0.155E+01 -.191E+01 -.502E+01 0.201E-03 0.195E-03 -.414E-03
0.639E+02 0.568E+02 0.216E+02 -.683E+02 -.593E+02 -.240E+02 0.444E+01 0.253E+01 0.241E+01 0.638E-03 0.517E-03 0.441E-04
-.463E+02 0.715E+02 -.903E+01 0.473E+02 -.769E+02 0.986E+01 -.989E+00 0.543E+01 -.829E+00 -.677E-03 -.152E-02 0.127E-02
-.460E+02 -.714E+00 0.663E+02 0.463E+02 0.176E+01 -.717E+02 -.278E+00 -.104E+01 0.546E+01 -.735E-03 -.495E-03 -.790E-03
-.787E+02 -.273E+02 -.291E+02 0.828E+02 0.302E+02 0.317E+02 -.408E+01 -.295E+01 -.252E+01 0.835E-04 0.414E-03 0.183E-02
0.766E+02 0.330E+02 -.143E+02 -.801E+02 -.373E+02 0.147E+02 0.352E+01 0.428E+01 -.452E+00 -.779E-03 -.141E-02 0.908E-03
0.431E+02 -.572E+02 -.519E+02 -.444E+02 0.611E+02 0.558E+02 0.137E+01 -.385E+01 -.391E+01 -.252E-03 0.257E-03 0.137E-02
0.461E+02 -.450E+02 0.512E+02 -.468E+02 0.473E+02 -.562E+02 0.688E+00 -.233E+01 0.501E+01 -.709E-03 0.125E-03 -.613E-03
0.689E+02 0.148E+03 0.209E+03 -.703E+02 -.147E+03 -.243E+03 0.133E+01 -.372E+00 0.342E+02 -.114E-03 -.702E-02 -.423E-04
-.139E+03 -.954E+01 -.210E+03 0.133E+03 0.166E+02 0.244E+03 0.557E+01 -.707E+01 -.334E+02 -.757E-02 0.340E-02 0.104E-01
0.262E+02 -.113E+03 -.230E+03 -.765E+01 0.118E+03 0.260E+03 -.185E+02 -.479E+01 -.298E+02 0.898E-02 -.361E-02 0.126E-01
-----------------------------------------------------------------------------------------------
0.737E+01 0.609E+01 0.251E+02 -.568E-13 0.000E+00 0.568E-13 -.736E+01 -.606E+01 -.252E+02 -.141E-01 -.206E-01 0.433E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24355 10.39261 10.27004 0.000548 0.038605 -0.025806
6.46523 11.38261 8.70735 -0.006291 -0.035937 0.019363
6.96679 12.62703 8.69819 -0.023055 -0.017308 0.006491
5.11898 7.93354 10.62340 0.011516 0.016606 -0.011524
8.89989 9.82463 10.52261 0.004222 -0.004796 -0.020398
3.96226 11.54758 11.16916 -0.000233 0.003826 -0.005273
6.17778 10.93195 7.75028 -0.004682 -0.001088 -0.004072
7.09412 13.19896 7.77460 0.000919 0.012750 -0.024404
7.27124 13.13443 9.61871 0.009243 0.002343 0.015281
5.91392 7.18409 10.76874 0.009217 0.005782 0.007554
4.81565 8.32195 11.61041 0.001658 -0.008531 -0.002214
4.25402 7.44221 10.15401 -0.002777 -0.008534 0.000711
9.09066 8.75106 10.68543 -0.011258 0.000523 -0.001665
8.94098 10.03093 9.43880 -0.003583 0.003467 0.019885
9.69750 10.40190 11.01480 -0.002500 -0.011793 0.006264
3.26931 10.69330 11.25753 0.005110 0.000861 -0.005974
3.69675 12.29589 11.93005 -0.004265 -0.008427 0.001821
3.83426 12.00269 10.17155 0.005914 0.003003 0.003428
5.56787 8.97507 9.75363 -0.000825 0.025374 0.018047
7.65185 10.19920 11.09869 0.002375 -0.004508 0.000303
5.30921 11.14371 11.40302 0.008747 -0.012217 0.002182
-----------------------------------------------------------------------------------
total drift: -0.012158 0.014350 -0.003230
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5323348830 eV
energy without entropy= -116.5440986926 energy(sigma->0) = -116.53625615
d Force = 0.3203681E-03[ 0.367E-04, 0.604E-03] d Energy = 0.3453459E-03-0.250E-04
d Force = 0.9850994E+00[ 0.988E+00, 0.983E+00] d Ewald = 0.9850996E+00-0.202E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000345 1 .order -0.000320 -0.000604 -0.000037
(g-gl).g = 0.129E-02 g.g = 0.126E-02 gl.gl = 0.160E-02
g(Force) = 0.126E-02 g(Stress)= 0.000E+00 ortho = 0.305E-04
gamma = 0.80591
trial = 0.47049
opt step = 0.50096 (harmonic = 0.50096) maximal distance =0.00373556
next E = -116.532311 (d E = -0.00032)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 1) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1246466E-04 (-0.5741186E-04)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4836649 magnetization -0.0000000
free energy = -0.116532337988E+03 energy without entropy= -0.116544103037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 2) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.8442653E-06 (-0.1543935E-05)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4836649 magnetization -0.0000000
free energy = -0.116532338833E+03 energy without entropy= -0.116544104244E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7846 2 -58.4252 3 -58.8398 4 -59.5701 5 -59.5219
6 -59.5345 7 -41.8981 8 -42.0578 9 -42.0205 10 -41.8251
11 -41.8778 12 -41.8530 13 -41.7625 14 -41.8147 15 -41.7628
16 -41.7939 17 -41.7986 18 -41.8108 19 -80.3211 20 -80.2441
21 -80.2475
E-fermi : -6.0336 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 -25.4466 1.00000
2 -24.7962 1.00000
3 -24.7590 1.00000
4 -18.7830 1.00000
5 -17.1307 1.00000
6 -16.7027 1.00000
7 -16.4207 1.00000
8 -14.1574 1.00000
9 -12.9169 1.00000
10 -11.8374 1.00000
11 -11.5758 1.00000
12 -11.3909 1.00000
13 -10.8729 1.00000
14 -10.7977 1.00000
15 -10.6696 1.00000
16 -10.4967 1.00000
17 -10.4186 1.00000
18 -10.2356 1.00000
19 -9.6608 1.00000
20 -8.2817 1.00000
21 -7.7340 1.00000
22 -7.5034 1.00000
23 -6.9128 1.00000
24 -6.8049 1.00000
25 -6.7176 1.00001
26 -6.6091 1.00018
27 -6.2018 0.99981
28 -1.6239 -0.00000
29 -0.5339 0.00000
30 -0.1895 0.00000
31 -0.1351 0.00000
32 0.0480 0.00000
33 0.1003 0.00000
34 0.1075 0.00000
35 0.2435 0.00000
36 0.2860 0.00000
37 0.2973 0.00000
38 0.3523 0.00000
39 0.4554 0.00000
40 0.4643 0.00000
41 0.4668 0.00000
42 0.4809 0.00000
43 0.5014 0.00000
44 0.5168 0.00000
45 0.5460 0.00000
46 0.5893 0.00000
47 0.6401 0.00000
48 0.6650 0.00000
49 0.6960 0.00000
50 0.7127 0.00000
51 0.7329 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 -25.4466 1.00000
2 -24.7962 1.00000
3 -24.7590 1.00000
4 -18.7830 1.00000
5 -17.1307 1.00000
6 -16.7027 1.00000
7 -16.4207 1.00000
8 -14.1574 1.00000
9 -12.9169 1.00000
10 -11.8374 1.00000
11 -11.5758 1.00000
12 -11.3909 1.00000
13 -10.8729 1.00000
14 -10.7977 1.00000
15 -10.6696 1.00000
16 -10.4967 1.00000
17 -10.4186 1.00000
18 -10.2356 1.00000
19 -9.6608 1.00000
20 -8.2817 1.00000
21 -7.7340 1.00000
22 -7.5034 1.00000
23 -6.9128 1.00000
24 -6.8049 1.00000
25 -6.7176 1.00001
26 -6.6091 1.00018
27 -6.2018 0.99981
28 -1.6239 -0.00000
29 -0.5339 0.00000
30 -0.1895 0.00000
31 -0.1351 0.00000
32 0.0479 0.00000
33 0.1003 0.00000
34 0.1074 0.00000
35 0.2435 0.00000
36 0.2860 0.00000
37 0.2972 0.00000
38 0.3523 0.00000
39 0.4554 0.00000
40 0.4643 0.00000
41 0.4668 0.00000
42 0.4809 0.00000
43 0.5013 0.00000
44 0.5168 0.00000
45 0.5460 0.00000
46 0.5892 0.00000
47 0.6401 0.00000
48 0.6649 0.00000
49 0.6959 0.00000
50 0.7127 0.00000
51 0.7329 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 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.007 0.011 -0.001 -0.012 0.021 -0.001
-0.005 -0.007 4.353 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 -0.012 8.122 0.004 -0.000 15.161 0.008 -0.001
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 -0.001 0.003 15.165
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 -0.012 0.021 -0.001
-0.005 -0.007 4.353 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 -0.012 8.122 0.004 -0.000 15.161 0.008 -0.001
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 -0.001 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.547 -5.952 -0.674 1.212 -0.120 0.288 -0.510 0.054
-5.952 3.256 0.497 -0.892 0.088 -0.196 0.345 -0.037
-0.674 0.497 5.195 0.615 0.039 -1.626 -0.310 -0.012
1.212 -0.892 0.615 5.361 0.254 -0.310 -1.677 -0.125
-0.120 0.088 0.039 0.254 5.578 -0.013 -0.125 -1.797
0.288 -0.196 -1.626 -0.310 -0.013 0.533 0.135 0.003
-0.510 0.345 -0.310 -1.677 -0.125 0.135 0.547 0.053
0.054 -0.037 -0.012 -0.125 -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 1187.09036 2136.65975 1297.39943 16.76416 -204.81280 -243.77183
Hartree 1751.61789 2738.06279 2049.38296 -6.32260 -180.78332 -200.67686
E(xc) -215.71899 -215.47152 -215.59497 0.25264 -0.01915 -0.01837
Local -3496.26382 -5444.19053 -3920.10723 -9.40008 387.66935 441.94490
n-local -87.87407 -93.98749 -95.68093 -1.75016 -1.58904 -1.92960
augment 13.55491 15.42734 15.69405 0.40890 0.24293 0.48638
Kinetic 843.58298 859.31992 864.79101 -0.05084 -0.75765 3.98661
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0665842 -3.2355873 -3.1715091 -0.0979740 -0.0496704 0.0212346
in kB -0.4094343 -0.4319987 -0.4234433 -0.0130810 -0.0066317 0.0028351
external PRESSURE = -0.4216255 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.278E+02 0.503E+02 0.106E+02 0.290E+02 -.524E+02 -.486E-01 -.114E+01 0.212E+01 -.354E-02 -.211E-02 0.116E-02
0.161E+02 -.465E+01 0.145E+03 -.168E+02 0.221E+01 -.143E+03 0.764E+00 0.240E+01 -.210E+01 -.232E-02 -.145E-02 0.218E-02
-.651E+02 -.187E+03 0.847E+02 0.653E+02 0.187E+03 -.848E+02 -.195E+00 -.416E+00 0.141E+00 -.188E-02 -.155E-02 0.185E-02
0.903E+02 0.211E+03 -.722E+02 -.923E+02 -.216E+03 0.760E+02 0.210E+01 0.497E+01 -.378E+01 -.184E-02 -.398E-03 0.156E-02
-.234E+03 0.579E+02 0.246E+02 0.240E+03 -.596E+02 -.271E+02 -.601E+01 0.171E+01 0.241E+01 0.441E-03 -.147E-02 -.189E-03
0.221E+03 -.984E+02 -.332E+02 -.227E+03 0.100E+03 0.324E+02 0.623E+01 -.203E+01 0.782E+00 -.174E-02 -.144E-02 -.612E-03
0.162E+02 0.174E+02 0.819E+02 -.177E+02 -.198E+02 -.867E+02 0.148E+01 0.232E+01 0.487E+01 -.501E-03 -.294E-03 0.412E-03
-.140E+02 -.513E+02 0.613E+02 0.147E+02 0.542E+02 -.661E+02 -.655E+00 -.296E+01 0.481E+01 -.155E-03 0.171E-03 0.317E-03
-.283E+02 -.618E+02 -.330E+02 0.299E+02 0.644E+02 0.378E+02 -.158E+01 -.264E+01 -.480E+01 -.421E-03 -.369E-03 0.759E-03
-.335E+02 0.764E+02 -.162E+02 0.375E+02 -.802E+02 0.169E+02 -.402E+01 0.382E+01 -.742E+00 -.657E-03 -.392E-04 0.230E-03
0.350E+02 0.183E+02 -.707E+02 -.366E+02 -.164E+02 0.757E+02 0.155E+01 -.191E+01 -.502E+01 -.238E-03 0.155E-04 -.506E-04
0.639E+02 0.568E+02 0.216E+02 -.683E+02 -.593E+02 -.240E+02 0.444E+01 0.253E+01 0.241E+01 -.275E-03 0.171E-03 0.429E-03
-.463E+02 0.715E+02 -.902E+01 0.473E+02 -.769E+02 0.985E+01 -.989E+00 0.543E+01 -.828E+00 0.306E-04 -.135E-03 0.103E-03
-.460E+02 -.714E+00 0.663E+02 0.463E+02 0.176E+01 -.717E+02 -.278E+00 -.104E+01 0.546E+01 0.110E-04 -.431E-03 0.384E-03
-.787E+02 -.273E+02 -.291E+02 0.828E+02 0.302E+02 0.317E+02 -.408E+01 -.295E+01 -.252E+01 -.279E-04 0.332E-04 -.943E-04
0.766E+02 0.330E+02 -.143E+02 -.801E+02 -.373E+02 0.147E+02 0.352E+01 0.428E+01 -.451E+00 0.161E-03 -.126E-03 -.142E-03
0.431E+02 -.572E+02 -.519E+02 -.444E+02 0.611E+02 0.558E+02 0.137E+01 -.385E+01 -.391E+01 -.146E-03 -.307E-03 -.514E-03
0.461E+02 -.450E+02 0.512E+02 -.468E+02 0.473E+02 -.562E+02 0.688E+00 -.233E+01 0.501E+01 -.291E-03 -.734E-03 0.446E-03
0.689E+02 0.148E+03 0.209E+03 -.703E+02 -.147E+03 -.243E+03 0.133E+01 -.371E+00 0.342E+02 -.464E-02 -.209E-02 0.356E-02
-.139E+03 -.957E+01 -.210E+03 0.133E+03 0.166E+02 0.244E+03 0.557E+01 -.707E+01 -.334E+02 -.402E-02 -.627E-02 0.770E-03
0.262E+02 -.113E+03 -.230E+03 -.766E+01 0.118E+03 0.260E+03 -.185E+02 -.479E+01 -.298E+02 -.601E-02 -.375E-02 -.511E-03
-----------------------------------------------------------------------------------------------
0.738E+01 0.611E+01 0.252E+02 0.711E-13 -.426E-13 0.568E-13 -.736E+01 -.606E+01 -.252E+02 -.281E-01 -.226E-01 0.121E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24349 10.39263 10.27014 0.003810 0.040403 -0.029233
6.46525 11.38263 8.70732 -0.006475 -0.036093 0.019015
6.96681 12.62713 8.69804 -0.024925 -0.020967 0.004520
5.11905 7.93359 10.62337 0.012585 0.014458 -0.013015
8.89982 9.82458 10.52274 0.004195 -0.006970 -0.022476
3.96222 11.54756 11.16929 -0.000726 0.005503 -0.003652
6.17777 10.93186 7.75026 -0.004557 -0.000982 -0.003516
7.09406 13.19891 7.77433 0.000919 0.012833 -0.024714
7.27125 13.13460 9.61849 0.009395 0.002998 0.015671
5.91403 7.18414 10.76866 0.008404 0.006424 0.007511
4.81562 8.32195 11.61037 0.001852 -0.008971 -0.003030
4.25422 7.44217 10.15390 -0.003618 -0.008862 0.000428
9.09048 8.75093 10.68542 -0.012361 0.000438 -0.001140
8.94097 10.03093 9.43882 -0.004242 0.002748 0.022321
9.69753 10.40168 11.01494 -0.002690 -0.011897 0.007103
3.26928 10.69326 11.25751 0.004608 -0.000298 -0.005246
3.69672 12.29584 11.93028 -0.004557 -0.009574 0.001868
3.83422 12.00280 10.17169 0.005758 0.002703 0.004128
5.56792 8.97510 9.75359 0.001643 0.025497 0.017575
7.65185 10.19931 11.09873 0.001805 0.001228 0.000998
5.30923 11.14375 11.40309 0.009177 -0.010618 0.004883
-----------------------------------------------------------------------------------
total drift: -0.007056 0.021537 -0.000031
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5323388326 eV
energy without entropy= -116.5441042444 energy(sigma->0) = -116.53626064
d Force = 0.2910226E-05[ 0.344E-05, 0.238E-05] d Energy = 0.3949554E-05-0.104E-05
d Force = 0.6395925E-01[ 0.640E-01, 0.639E-01] d Ewald = 0.6395925E-01-0.455E-11
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3398216E-05 (-0.2072420E-03)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4836716 magnetization 0.0000000
free energy = -0.116532341387E+03 energy without entropy= -0.116544107312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9997761E-06 (-0.3268481E-05)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4836716 magnetization 0.0000000
free energy = -0.116532342386E+03 energy without entropy= -0.116544107849E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4246 3 -58.8392 4 -59.5705 5 -59.5216
6 -59.5352 7 -41.8966 8 -42.0581 9 -42.0201 10 -41.8252
11 -41.8782 12 -41.8534 13 -41.7619 14 -41.8111 15 -41.7623
16 -41.7952 17 -41.7992 18 -41.8097 19 -80.3219 20 -80.2438
21 -80.2482
E-fermi : -6.0339 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 -25.4472 1.00000
2 -24.7970 1.00000
3 -24.7595 1.00000
4 -18.7812 1.00000
5 -17.1306 1.00000
6 -16.7030 1.00000
7 -16.4203 1.00000
8 -14.1567 1.00000
9 -12.9168 1.00000
10 -11.8377 1.00000
11 -11.5758 1.00000
12 -11.3903 1.00000
13 -10.8730 1.00000
14 -10.7973 1.00000
15 -10.6697 1.00000
16 -10.4963 1.00000
17 -10.4193 1.00000
18 -10.2357 1.00000
19 -9.6598 1.00000
20 -8.2814 1.00000
21 -7.7346 1.00000
22 -7.5031 1.00000
23 -6.9118 1.00000
24 -6.8052 1.00000
25 -6.7173 1.00001
26 -6.6094 1.00018
27 -6.2021 0.99981
28 -1.6237 -0.00000
29 -0.5342 0.00000
30 -0.1895 0.00000
31 -0.1350 0.00000
32 0.0480 0.00000
33 0.1000 0.00000
34 0.1076 0.00000
35 0.2437 0.00000
36 0.2862 0.00000
37 0.2979 0.00000
38 0.3524 0.00000
39 0.4552 0.00000
40 0.4643 0.00000
41 0.4666 0.00000
42 0.4811 0.00000
43 0.5014 0.00000
44 0.5174 0.00000
45 0.5467 0.00000
46 0.5894 0.00000
47 0.6413 0.00000
48 0.6656 0.00000
49 0.6963 0.00000
50 0.7130 0.00000
51 0.7334 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 -25.4472 1.00000
2 -24.7970 1.00000
3 -24.7595 1.00000
4 -18.7812 1.00000
5 -17.1306 1.00000
6 -16.7030 1.00000
7 -16.4203 1.00000
8 -14.1567 1.00000
9 -12.9168 1.00000
10 -11.8377 1.00000
11 -11.5758 1.00000
12 -11.3903 1.00000
13 -10.8730 1.00000
14 -10.7973 1.00000
15 -10.6697 1.00000
16 -10.4963 1.00000
17 -10.4193 1.00000
18 -10.2357 1.00000
19 -9.6598 1.00000
20 -8.2814 1.00000
21 -7.7346 1.00000
22 -7.5031 1.00000
23 -6.9118 1.00000
24 -6.8052 1.00000
25 -6.7173 1.00001
26 -6.6094 1.00018
27 -6.2021 0.99981
28 -1.6237 -0.00000
29 -0.5342 0.00000
30 -0.1895 0.00000
31 -0.1350 0.00000
32 0.0479 0.00000
33 0.1000 0.00000
34 0.1075 0.00000
35 0.2437 0.00000
36 0.2862 0.00000
37 0.2979 0.00000
38 0.3523 0.00000
39 0.4551 0.00000
40 0.4642 0.00000
41 0.4666 0.00000
42 0.4810 0.00000
43 0.5014 0.00000
44 0.5174 0.00000
45 0.5466 0.00000
46 0.5893 0.00000
47 0.6413 0.00000
48 0.6655 0.00000
49 0.6962 0.00000
50 0.7129 0.00000
51 0.7333 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 -0.007 0.011 -0.001 -0.012 0.021 -0.001
-0.005 -0.007 4.353 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 -0.012 8.122 0.004 -0.000 15.161 0.008 -0.001
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 -0.001 0.003 15.165
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 -0.012 0.021 -0.001
-0.005 -0.007 4.353 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 -0.012 8.122 0.004 -0.000 15.161 0.008 -0.001
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 -0.001 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.547 -5.952 -0.674 1.213 -0.121 0.289 -0.511 0.054
-5.952 3.256 0.497 -0.893 0.088 -0.196 0.345 -0.037
-0.674 0.497 5.195 0.617 0.039 -1.626 -0.311 -0.012
1.213 -0.893 0.617 5.360 0.254 -0.311 -1.677 -0.125
-0.121 0.088 0.039 0.254 5.578 -0.013 -0.125 -1.797
0.289 -0.196 -1.626 -0.311 -0.013 0.533 0.135 0.003
-0.511 0.345 -0.311 -1.677 -0.125 0.135 0.547 0.053
0.054 -0.037 -0.012 -0.125 -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 1186.96397 2136.59166 1297.46594 16.68703 -204.65367 -243.78255
Hartree 1751.47917 2737.99232 2049.45099 -6.36696 -180.71793 -200.66552
E(xc) -215.71718 -215.46966 -215.59299 0.25252 -0.01905 -0.01838
Local -3495.99423 -5444.05176 -3920.25019 -9.28279 387.45990 441.94085
n-local -87.87019 -93.98161 -95.67596 -1.75105 -1.58395 -1.92992
augment 13.55558 15.42760 15.69482 0.40909 0.24210 0.48641
Kinetic 843.56932 859.29834 864.77488 -0.04644 -0.77348 3.98804
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0694278 -3.2489742 -3.1883703 -0.0986069 -0.0460841 0.0189336
in kB -0.4098140 -0.4337861 -0.4256946 -0.0131655 -0.0061529 0.0025279
external PRESSURE = -0.4230982 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.278E+02 0.503E+02 0.105E+02 0.290E+02 -.524E+02 -.449E-01 -.114E+01 0.211E+01 -.401E-02 -.732E-03 0.875E-03
0.160E+02 -.466E+01 0.145E+03 -.168E+02 0.223E+01 -.143E+03 0.762E+00 0.240E+01 -.210E+01 -.206E-02 0.295E-03 0.397E-02
-.651E+02 -.187E+03 0.847E+02 0.653E+02 0.187E+03 -.849E+02 -.197E+00 -.420E+00 0.138E+00 -.259E-02 -.440E-02 0.571E-02
0.902E+02 0.211E+03 -.722E+02 -.923E+02 -.216E+03 0.760E+02 0.210E+01 0.496E+01 -.379E+01 -.384E-02 -.293E-03 0.374E-02
-.234E+03 0.579E+02 0.246E+02 0.241E+03 -.596E+02 -.271E+02 -.601E+01 0.171E+01 0.241E+01 0.205E-02 0.855E-03 -.324E-02
0.221E+03 -.983E+02 -.332E+02 -.227E+03 0.100E+03 0.325E+02 0.623E+01 -.203E+01 0.780E+00 -.499E-03 -.115E-02 -.382E-02
0.162E+02 0.174E+02 0.818E+02 -.177E+02 -.198E+02 -.867E+02 0.148E+01 0.232E+01 0.487E+01 -.448E-03 0.363E-04 0.955E-03
-.140E+02 -.512E+02 0.613E+02 0.146E+02 0.542E+02 -.661E+02 -.654E+00 -.296E+01 0.481E+01 -.957E-04 0.115E-03 0.963E-03
-.283E+02 -.618E+02 -.330E+02 0.299E+02 0.644E+02 0.378E+02 -.158E+01 -.264E+01 -.480E+01 -.599E-03 -.102E-02 0.112E-02
-.335E+02 0.764E+02 -.162E+02 0.375E+02 -.802E+02 0.169E+02 -.402E+01 0.382E+01 -.741E+00 -.106E-02 -.213E-03 0.564E-03
0.350E+02 0.184E+02 -.707E+02 -.366E+02 -.164E+02 0.757E+02 0.155E+01 -.191E+01 -.502E+01 -.417E-03 -.872E-04 -.107E-03
0.639E+02 0.568E+02 0.216E+02 -.683E+02 -.593E+02 -.240E+02 0.444E+01 0.253E+01 0.241E+01 -.770E-03 0.176E-03 0.842E-03
-.463E+02 0.715E+02 -.901E+01 0.472E+02 -.769E+02 0.983E+01 -.988E+00 0.543E+01 -.826E+00 0.437E-03 0.404E-03 -.266E-03
-.460E+02 -.714E+00 0.663E+02 0.463E+02 0.176E+01 -.717E+02 -.279E+00 -.104E+01 0.546E+01 0.267E-03 -.234E-03 0.881E-03
-.787E+02 -.273E+02 -.291E+02 0.828E+02 0.302E+02 0.317E+02 -.409E+01 -.295E+01 -.252E+01 -.193E-03 0.376E-03 -.870E-03
0.766E+02 0.330E+02 -.142E+02 -.801E+02 -.373E+02 0.147E+02 0.352E+01 0.428E+01 -.449E+00 0.531E-03 0.119E-03 -.611E-03
0.431E+02 -.572E+02 -.519E+02 -.444E+02 0.611E+02 0.558E+02 0.136E+01 -.385E+01 -.391E+01 0.933E-04 -.325E-03 -.136E-02
0.461E+02 -.450E+02 0.512E+02 -.468E+02 0.474E+02 -.562E+02 0.687E+00 -.233E+01 0.501E+01 -.117E-04 -.114E-02 0.595E-03
0.689E+02 0.148E+03 0.209E+03 -.702E+02 -.147E+03 -.243E+03 0.133E+01 -.368E+00 0.342E+02 -.877E-02 -.204E-02 0.650E-02
-.139E+03 -.964E+01 -.210E+03 0.133E+03 0.167E+02 0.244E+03 0.557E+01 -.709E+01 -.334E+02 -.394E-02 -.120E-01 -.933E-03
0.262E+02 -.113E+03 -.230E+03 -.767E+01 0.118E+03 0.260E+03 -.185E+02 -.480E+01 -.298E+02 -.105E-01 -.529E-02 -.451E-02
-----------------------------------------------------------------------------------------------
0.738E+01 0.613E+01 0.252E+02 -.711E-13 0.995E-13 -.568E-13 -.735E+01 -.609E+01 -.252E+02 -.364E-01 -.265E-01 0.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24336 10.39267 10.27033 0.009353 0.043098 -0.035188
6.46530 11.38268 8.70728 -0.006069 -0.032819 0.019743
6.96686 12.62733 8.69775 -0.029089 -0.029089 0.000919
5.11920 7.93368 10.62331 0.014626 0.011726 -0.013372
8.89966 9.82448 10.52300 0.006927 -0.008653 -0.031388
3.96214 11.54753 11.16956 0.001060 0.008912 -0.005438
6.17775 10.93167 7.75022 -0.003491 0.000722 -0.000973
7.09393 13.19879 7.77378 0.001523 0.013191 -0.023176
7.27128 13.13495 9.61806 0.010080 0.004082 0.017162
5.91427 7.18424 10.76851 0.007534 0.007867 0.008629
4.81556 8.32194 11.61030 0.002496 -0.008840 -0.003351
4.25462 7.44210 10.15368 -0.005500 -0.008984 0.000489
9.09013 8.75066 10.68540 -0.012934 0.002561 -0.000503
8.94095 10.03092 9.43886 -0.003967 0.001936 0.028768
9.69759 10.40126 11.01523 -0.002698 -0.011148 0.007446
3.26922 10.69320 11.25748 0.004898 -0.000843 -0.004239
3.69666 12.29574 11.93073 -0.004327 -0.011101 0.000560
3.83414 12.00301 10.17197 0.006154 0.001907 0.006366
5.56804 8.97514 9.75350 0.000500 0.026953 0.019408
7.65185 10.19953 11.09879 -0.001658 -0.000941 0.002738
5.30929 11.14383 11.40324 0.004582 -0.010537 0.005401
-----------------------------------------------------------------------------------
total drift: -0.009494 0.019045 -0.002016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5323423863 eV
energy without entropy= -116.5441078494 energy(sigma->0) = -116.53626421
d Force = 0.2189224E-05[-0.250E-05, 0.688E-05] d Energy = 0.3553726E-05-0.136E-05
d Force = 0.1279799E+00[ 0.128E+00, 0.128E+00] d Ewald = 0.1279799E+00-0.614E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1839334E-03 (-0.3391864E-02)
number of electron 54.0000010 magnetization 0.0000000
augmentation part 2.4832550 magnetization -0.0000000
free energy = -0.116532525320E+03 energy without entropy= -0.116544281786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2231744E-04 (-0.5785837E-04)
number of electron 54.0000010 magnetization 0.0000000
augmentation part 2.4834375 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
1.1713
free energy = -0.116532547637E+03 energy without entropy= -0.116544303229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8677762E-06 (-0.3815623E-05)
number of electron 54.0000010 magnetization 0.0000000
augmentation part 2.4834375 magnetization -0.0000000
free energy = -0.116532546770E+03 energy without entropy= -0.116544301019E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7841 2 -58.4270 3 -58.8457 4 -59.5695 5 -59.5197
6 -59.5383 7 -41.8928 8 -42.0502 9 -42.0146 10 -41.8227
11 -41.8756 12 -41.8494 13 -41.7607 14 -41.8143 15 -41.7585
16 -41.7969 17 -41.8013 18 -41.8115 19 -80.3212 20 -80.2391
21 -80.2496
E-fermi : -6.0325 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 -25.4463 1.00000
2 -24.7962 1.00000
3 -24.7571 1.00000
4 -18.7798 1.00000
5 -17.1300 1.00000
6 -16.7018 1.00000
7 -16.4202 1.00000
8 -14.1561 1.00000
9 -12.9153 1.00000
10 -11.8381 1.00000
11 -11.5746 1.00000
12 -11.3883 1.00000
13 -10.8724 1.00000
14 -10.7955 1.00000
15 -10.6686 1.00000
16 -10.4942 1.00000
17 -10.4189 1.00000
18 -10.2336 1.00000
19 -9.6582 1.00000
20 -8.2833 1.00000
21 -7.7339 1.00000
22 -7.5036 1.00000
23 -6.9118 1.00000
24 -6.8063 1.00000
25 -6.7159 1.00001
26 -6.6110 1.00017
27 -6.2008 0.99982
28 -1.6282 -0.00000
29 -0.5348 0.00000
30 -0.1894 0.00000
31 -0.1355 0.00000
32 0.0471 0.00000
33 0.1001 0.00000
34 0.1084 0.00000
35 0.2454 0.00000
36 0.2877 0.00000
37 0.2973 0.00000
38 0.3532 0.00000
39 0.4542 0.00000
40 0.4643 0.00000
41 0.4651 0.00000
42 0.4814 0.00000
43 0.5008 0.00000
44 0.5183 0.00000
45 0.5504 0.00000
46 0.5894 0.00000
47 0.6471 0.00000
48 0.6660 0.00000
49 0.6947 0.00000
50 0.7128 0.00000
51 0.7364 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 -25.4463 1.00000
2 -24.7962 1.00000
3 -24.7571 1.00000
4 -18.7798 1.00000
5 -17.1300 1.00000
6 -16.7018 1.00000
7 -16.4202 1.00000
8 -14.1561 1.00000
9 -12.9153 1.00000
10 -11.8381 1.00000
11 -11.5746 1.00000
12 -11.3883 1.00000
13 -10.8724 1.00000
14 -10.7955 1.00000
15 -10.6686 1.00000
16 -10.4942 1.00000
17 -10.4189 1.00000
18 -10.2336 1.00000
19 -9.6582 1.00000
20 -8.2833 1.00000
21 -7.7339 1.00000
22 -7.5036 1.00000
23 -6.9118 1.00000
24 -6.8063 1.00000
25 -6.7159 1.00001
26 -6.6110 1.00017
27 -6.2008 0.99982
28 -1.6282 -0.00000
29 -0.5348 0.00000
30 -0.1894 0.00000
31 -0.1355 0.00000
32 0.0471 0.00000
33 0.1001 0.00000
34 0.1084 0.00000
35 0.2454 0.00000
36 0.2876 0.00000
37 0.2973 0.00000
38 0.3531 0.00000
39 0.4542 0.00000
40 0.4643 0.00000
41 0.4651 0.00000
42 0.4814 0.00000
43 0.5007 0.00000
44 0.5182 0.00000
45 0.5503 0.00000
46 0.5894 0.00000
47 0.6470 0.00000
48 0.6659 0.00000
49 0.6946 0.00000
50 0.7128 0.00000
51 0.7364 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 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.406 38.252 -0.007 0.011 -0.001 -0.012 0.021 -0.001
-0.005 -0.007 4.353 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 0.008 -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 15.165
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 -0.007 0.011 -0.001 -0.012 0.021 -0.001
-0.005 -0.007 4.353 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 0.008 -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 15.165
total augmentation occupancy for first ion, spin component: 1
11.552 -5.955 -0.671 1.210 -0.126 0.287 -0.510 0.056
-5.955 3.258 0.496 -0.892 0.091 -0.196 0.345 -0.038
-0.671 0.496 5.197 0.614 0.038 -1.627 -0.311 -0.012
1.210 -0.892 0.614 5.368 0.248 -0.310 -1.680 -0.123
-0.126 0.091 0.038 0.248 5.575 -0.013 -0.123 -1.796
0.287 -0.196 -1.627 -0.310 -0.013 0.533 0.135 0.003
-0.510 0.345 -0.311 -1.680 -0.123 0.135 0.547 0.052
0.056 -0.038 -0.012 -0.123 -1.796 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 1186.23318 2136.54076 1298.17696 16.27357 -204.58067 -243.96980
Hartree 1751.14705 2737.84658 2049.89987 -6.66837 -180.53595 -200.66173
E(xc) -215.70957 -215.46082 -215.58491 0.25219 -0.01904 -0.01802
Local -3494.98932 -5443.84500 -3921.41249 -8.59247 387.18452 442.09544
n-local -87.85653 -93.95484 -95.62915 -1.75512 -1.58795 -1.94121
augment 13.55694 15.42567 15.69253 0.41073 0.24225 0.48745
Kinetic 843.56627 859.21596 864.69378 -0.03015 -0.76474 4.00080
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1078152 -3.2875572 -3.2192650 -0.1096009 -0.0615782 -0.0070589
in kB -0.4149393 -0.4389375 -0.4298195 -0.0146333 -0.0082216 -0.0009425
external PRESSURE = -0.4278987 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.280E+02 0.503E+02 0.105E+02 0.292E+02 -.524E+02 -.314E-01 -.115E+01 0.213E+01 -.430E-02 0.991E-03 -.467E-02
0.159E+02 -.474E+01 0.145E+03 -.167E+02 0.232E+01 -.143E+03 0.757E+00 0.242E+01 -.212E+01 -.480E-02 -.364E-02 -.203E-02
-.650E+02 -.187E+03 0.848E+02 0.652E+02 0.187E+03 -.850E+02 -.187E+00 -.414E+00 0.134E+00 -.159E-02 -.489E-02 0.582E-02
0.902E+02 0.211E+03 -.722E+02 -.923E+02 -.216E+03 0.760E+02 0.210E+01 0.496E+01 -.378E+01 -.767E-02 -.415E-03 0.115E-02
-.234E+03 0.581E+02 0.246E+02 0.240E+03 -.598E+02 -.271E+02 -.600E+01 0.172E+01 0.242E+01 0.334E-02 0.488E-02 -.380E-02
0.220E+03 -.983E+02 -.333E+02 -.227E+03 0.100E+03 0.325E+02 0.623E+01 -.203E+01 0.777E+00 -.222E-02 0.137E-03 -.838E-02
0.162E+02 0.174E+02 0.818E+02 -.177E+02 -.197E+02 -.867E+02 0.147E+01 0.231E+01 0.486E+01 -.346E-03 0.577E-03 0.138E-02
-.140E+02 -.511E+02 0.612E+02 0.146E+02 0.541E+02 -.660E+02 -.652E+00 -.294E+01 0.479E+01 0.262E-03 0.448E-03 0.961E-03
-.283E+02 -.618E+02 -.329E+02 0.299E+02 0.644E+02 0.377E+02 -.158E+01 -.264E+01 -.479E+01 -.417E-03 -.979E-03 0.192E-02
-.335E+02 0.764E+02 -.162E+02 0.375E+02 -.802E+02 0.169E+02 -.401E+01 0.381E+01 -.741E+00 -.231E-02 -.298E-03 0.269E-03
0.351E+02 0.184E+02 -.707E+02 -.366E+02 -.165E+02 0.757E+02 0.155E+01 -.191E+01 -.502E+01 -.981E-03 -.632E-03 -.973E-03
0.638E+02 0.568E+02 0.216E+02 -.683E+02 -.594E+02 -.241E+02 0.443E+01 0.254E+01 0.241E+01 -.698E-03 0.930E-03 0.137E-02
-.462E+02 0.715E+02 -.899E+01 0.472E+02 -.770E+02 0.981E+01 -.981E+00 0.543E+01 -.825E+00 0.143E-02 0.497E-03 -.424E-03
-.460E+02 -.748E+00 0.663E+02 0.463E+02 0.180E+01 -.717E+02 -.280E+00 -.105E+01 0.546E+01 0.154E-03 0.643E-03 -.748E-03
-.787E+02 -.272E+02 -.292E+02 0.828E+02 0.301E+02 0.317E+02 -.408E+01 -.294E+01 -.252E+01 -.538E-04 0.138E-02 -.164E-02
0.766E+02 0.330E+02 -.142E+02 -.801E+02 -.373E+02 0.146E+02 0.351E+01 0.428E+01 -.443E+00 -.967E-04 0.172E-03 -.121E-02
0.431E+02 -.572E+02 -.520E+02 -.444E+02 0.610E+02 0.559E+02 0.136E+01 -.385E+01 -.392E+01 -.254E-03 0.664E-03 -.192E-02
0.461E+02 -.451E+02 0.511E+02 -.467E+02 0.474E+02 -.561E+02 0.687E+00 -.233E+01 0.500E+01 0.490E-04 -.119E-02 -.905E-03
0.689E+02 0.148E+03 0.209E+03 -.702E+02 -.147E+03 -.243E+03 0.131E+01 -.390E+00 0.342E+02 -.135E-01 -.125E-01 -.403E-02
-.139E+03 -.986E+01 -.210E+03 0.133E+03 0.170E+02 0.244E+03 0.557E+01 -.712E+01 -.334E+02 -.316E-02 -.139E-01 -.118E-01
0.263E+02 -.113E+03 -.230E+03 -.781E+01 0.118E+03 0.260E+03 -.185E+02 -.479E+01 -.299E+02 -.152E-01 0.269E-02 -.157E-01
-----------------------------------------------------------------------------------------------
0.738E+01 0.613E+01 0.252E+02 -.142E-13 0.156E-12 0.114E-12 -.733E+01 -.608E+01 -.252E+02 -.523E-01 -.244E-01 -.454E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24311 10.39383 10.27020 0.025286 0.021275 -0.014394
6.46535 11.38206 8.70758 -0.002278 0.003871 -0.014131
6.96634 12.62740 8.69668 -0.021307 -0.019928 -0.009008
5.12008 7.93431 10.62277 0.008169 -0.003670 -0.007416
8.89926 9.82388 10.52322 0.007673 -0.007269 -0.010743
3.96184 11.54761 11.17046 0.010005 0.006089 -0.002826
6.17759 10.93100 7.75005 0.000048 0.003184 0.013824
7.09348 13.19867 7.77120 -0.004176 -0.008530 0.009431
7.27162 13.13632 9.61684 0.001823 -0.006987 -0.002384
5.91531 7.18479 10.76815 0.006647 0.013239 0.008823
4.81541 8.32171 11.60996 0.005277 -0.008648 -0.006952
4.25597 7.44162 10.15284 -0.001291 -0.003977 0.001305
9.08852 8.74974 10.68533 -0.014070 0.003668 -0.002267
8.94080 10.03095 9.43968 -0.001301 0.003709 0.016207
9.69775 10.39940 11.01648 -0.005714 -0.014158 0.002422
3.26912 10.69293 11.25727 0.007901 0.000872 -0.002773
3.69634 12.29510 11.93244 -0.003742 -0.013994 -0.002059
3.83400 12.00385 10.17317 0.006696 0.002451 0.008484
5.56848 8.97596 9.75366 -0.000160 0.028581 0.013411
7.65181 10.20031 11.09909 -0.007860 0.000693 -0.003043
5.30962 11.14389 11.40391 -0.017627 -0.000472 0.004087
-----------------------------------------------------------------------------------
total drift: -0.011194 0.021465 -0.002130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5325467696 eV
energy without entropy= -116.5443010187 energy(sigma->0) = -116.53646485
d Force = 0.2009241E-03[ 0.118E-03, 0.283E-03] d Energy = 0.2043833E-03-0.346E-05
d Force = 0.7065230E-01[ 0.714E-01, 0.699E-01] d Ewald = 0.7065244E-01-0.143E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000204 1 .order -0.000201 -0.000283 -0.000118
(g-gl).g = 0.585E-03 g.g = 0.599E-03 gl.gl = 0.126E-02
g(Force) = 0.599E-03 g(Stress)= 0.000E+00 ortho =-0.411E-04
gamma = 0.46483
trial = 0.48877
opt step = 0.83904 (harmonic = 0.83904) maximal distance =0.00293092
next E = -116.532586 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3558745E-04 (-0.1714781E-02)
number of electron 54.0000011 magnetization 0.0000000
augmentation part 2.4830171 magnetization 0.0000000
free energy = -0.116532583225E+03 energy without entropy= -0.116544331412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9312825E-05 (-0.2829005E-04)
number of electron 54.0000011 magnetization 0.0000000
augmentation part 2.4831646 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
1.2025
free energy = -0.116532592538E+03 energy without entropy= -0.116544340111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2719412E-06 (-0.1907489E-05)
number of electron 54.0000011 magnetization 0.0000000
augmentation part 2.4831646 magnetization 0.0000000
free energy = -0.116532592810E+03 energy without entropy= -0.116544339212E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4289 3 -58.8497 4 -59.5695 5 -59.5179
6 -59.5400 7 -41.8919 8 -42.0447 9 -42.0127 10 -41.8203
11 -41.8740 12 -41.8472 13 -41.7583 14 -41.8162 15 -41.7560
16 -41.7985 17 -41.8025 18 -41.8141 19 -80.3217 20 -80.2358
21 -80.2505
E-fermi : -6.0315 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 -25.4458 1.00000
2 -24.7958 1.00000
3 -24.7552 1.00000
4 -18.7791 1.00000
5 -17.1294 1.00000
6 -16.7010 1.00000
7 -16.4199 1.00000
8 -14.1562 1.00000
9 -12.9144 1.00000
10 -11.8386 1.00000
11 -11.5736 1.00000
12 -11.3871 1.00000
13 -10.8721 1.00000
14 -10.7943 1.00000
15 -10.6676 1.00000
16 -10.4924 1.00000
17 -10.4187 1.00000
18 -10.2319 1.00000
19 -9.6574 1.00000
20 -8.2849 1.00000
21 -7.7336 1.00000
22 -7.5038 1.00000
23 -6.9120 1.00000
24 -6.8073 1.00000
25 -6.7150 1.00001
26 -6.6122 1.00016
27 -6.1998 0.99983
28 -1.6316 -0.00000
29 -0.5353 0.00000
30 -0.1898 0.00000
31 -0.1368 0.00000
32 0.0460 0.00000
33 0.1002 0.00000
34 0.1081 0.00000
35 0.2462 0.00000
36 0.2882 0.00000
37 0.2971 0.00000
38 0.3532 0.00000
39 0.4539 0.00000
40 0.4639 0.00000
41 0.4646 0.00000
42 0.4814 0.00000
43 0.4996 0.00000
44 0.5194 0.00000
45 0.5530 0.00000
46 0.5899 0.00000
47 0.6534 0.00000
48 0.6655 0.00000
49 0.6913 0.00000
50 0.7132 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 -25.4458 1.00000
2 -24.7958 1.00000
3 -24.7552 1.00000
4 -18.7791 1.00000
5 -17.1294 1.00000
6 -16.7010 1.00000
7 -16.4199 1.00000
8 -14.1562 1.00000
9 -12.9144 1.00000
10 -11.8386 1.00000
11 -11.5736 1.00000
12 -11.3871 1.00000
13 -10.8721 1.00000
14 -10.7943 1.00000
15 -10.6676 1.00000
16 -10.4924 1.00000
17 -10.4187 1.00000
18 -10.2319 1.00000
19 -9.6574 1.00000
20 -8.2849 1.00000
21 -7.7336 1.00000
22 -7.5038 1.00000
23 -6.9120 1.00000
24 -6.8073 1.00000
25 -6.7150 1.00001
26 -6.6122 1.00016
27 -6.1998 0.99983
28 -1.6316 -0.00000
29 -0.5353 0.00000
30 -0.1899 0.00000
31 -0.1368 0.00000
32 0.0459 0.00000
33 0.1001 0.00000
34 0.1081 0.00000
35 0.2462 0.00000
36 0.2881 0.00000
37 0.2971 0.00000
38 0.3531 0.00000
39 0.4539 0.00000
40 0.4638 0.00000
41 0.4646 0.00000
42 0.4814 0.00000
43 0.4995 0.00000
44 0.5194 0.00000
45 0.5530 0.00000
46 0.5898 0.00000
47 0.6534 0.00000
48 0.6655 0.00000
49 0.6912 0.00000
50 0.7132 0.00000
51 0.7388 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 -0.001 -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 4.353 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 15.165
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 4.353 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.556 -5.957 -0.670 1.207 -0.129 0.287 -0.509 0.057
-5.957 3.259 0.495 -0.890 0.093 -0.196 0.344 -0.039
-0.670 0.495 5.199 0.613 0.039 -1.627 -0.310 -0.012
1.207 -0.890 0.613 5.375 0.244 -0.309 -1.682 -0.121
-0.129 0.093 0.039 0.244 5.572 -0.013 -0.121 -1.795
0.287 -0.196 -1.627 -0.309 -0.013 0.533 0.135 0.003
-0.509 0.344 -0.310 -1.682 -0.121 0.135 0.548 0.052
0.057 -0.039 -0.012 -0.121 -1.795 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 1185.70885 2136.50398 1298.68656 15.97731 -204.52864 -244.10357
Hartree 1750.90900 2737.73844 2050.22304 -6.87858 -180.40526 -200.65722
E(xc) -215.70335 -215.45366 -215.57842 0.25207 -0.01904 -0.01777
Local -3494.26917 -5443.69244 -3922.24657 -8.10381 386.98708 442.20386
n-local -87.84894 -93.93548 -95.59662 -1.75730 -1.58894 -1.94962
augment 13.55812 15.42464 15.69105 0.41192 0.24234 0.48815
Kinetic 843.56538 859.15946 864.63327 -0.01933 -0.75839 4.00940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1359541 -3.3109193 -3.2435529 -0.1177244 -0.0708394 -0.0267682
in kB -0.4186962 -0.4420567 -0.4330622 -0.0157179 -0.0094581 -0.0035739
external PRESSURE = -0.4312717 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.282E+02 0.503E+02 0.105E+02 0.293E+02 -.524E+02 -.207E-01 -.116E+01 0.215E+01 -.329E-02 0.161E-02 -.453E-02
0.158E+02 -.480E+01 0.145E+03 -.166E+02 0.239E+01 -.143E+03 0.753E+00 0.244E+01 -.213E+01 -.365E-02 -.216E-02 -.206E-02
-.649E+02 -.187E+03 0.849E+02 0.651E+02 0.187E+03 -.851E+02 -.181E+00 -.410E+00 0.132E+00 -.173E-02 -.368E-02 0.355E-02
0.902E+02 0.211E+03 -.722E+02 -.923E+02 -.216E+03 0.760E+02 0.209E+01 0.495E+01 -.378E+01 -.556E-02 -.145E-03 0.256E-03
-.234E+03 0.581E+02 0.246E+02 0.240E+03 -.599E+02 -.270E+02 -.599E+01 0.172E+01 0.243E+01 0.202E-02 0.363E-02 -.331E-02
0.220E+03 -.982E+02 -.334E+02 -.227E+03 0.100E+03 0.326E+02 0.623E+01 -.203E+01 0.774E+00 -.227E-02 0.758E-03 -.630E-02
0.162E+02 0.174E+02 0.818E+02 -.177E+02 -.197E+02 -.867E+02 0.147E+01 0.231E+01 0.486E+01 -.244E-03 0.585E-03 0.100E-02
-.139E+02 -.511E+02 0.612E+02 0.146E+02 0.540E+02 -.660E+02 -.650E+00 -.293E+01 0.479E+01 0.743E-04 0.230E-03 0.678E-03
-.283E+02 -.618E+02 -.329E+02 0.299E+02 0.644E+02 0.376E+02 -.158E+01 -.265E+01 -.478E+01 -.443E-03 -.687E-03 0.116E-02
-.335E+02 0.764E+02 -.162E+02 0.375E+02 -.802E+02 0.169E+02 -.401E+01 0.381E+01 -.741E+00 -.158E-02 -.305E-03 0.783E-04
0.351E+02 0.184E+02 -.707E+02 -.367E+02 -.165E+02 0.757E+02 0.156E+01 -.190E+01 -.502E+01 -.822E-03 -.327E-03 -.636E-03
0.638E+02 0.569E+02 0.217E+02 -.682E+02 -.594E+02 -.241E+02 0.442E+01 0.254E+01 0.241E+01 -.644E-03 0.643E-03 0.795E-03
-.462E+02 0.716E+02 -.898E+01 0.471E+02 -.770E+02 0.980E+01 -.977E+00 0.543E+01 -.824E+00 0.103E-02 0.309E-03 -.393E-03
-.460E+02 -.772E+00 0.663E+02 0.463E+02 0.183E+01 -.717E+02 -.281E+00 -.105E+01 0.547E+01 -.432E-04 0.579E-03 -.842E-03
-.787E+02 -.271E+02 -.292E+02 0.828E+02 0.300E+02 0.317E+02 -.408E+01 -.294E+01 -.252E+01 0.121E-04 0.107E-02 -.122E-02
0.766E+02 0.330E+02 -.141E+02 -.801E+02 -.373E+02 0.146E+02 0.351E+01 0.428E+01 -.439E+00 -.159E-03 0.332E-03 -.919E-03
0.431E+02 -.571E+02 -.520E+02 -.444E+02 0.609E+02 0.559E+02 0.136E+01 -.384E+01 -.392E+01 -.276E-03 0.526E-03 -.147E-02
0.460E+02 -.451E+02 0.511E+02 -.467E+02 0.474E+02 -.561E+02 0.686E+00 -.233E+01 0.500E+01 0.604E-05 -.750E-03 -.757E-03
0.690E+02 0.148E+03 0.209E+03 -.702E+02 -.147E+03 -.243E+03 0.129E+01 -.407E+00 0.342E+02 -.922E-02 -.694E-02 -.427E-02
-.139E+03 -.100E+02 -.210E+03 0.133E+03 0.172E+02 0.244E+03 0.558E+01 -.714E+01 -.334E+02 -.272E-02 -.788E-02 -.941E-02
0.264E+02 -.113E+03 -.231E+03 -.790E+01 0.118E+03 0.260E+03 -.185E+02 -.478E+01 -.299E+02 -.111E-01 0.323E-02 -.118E-01
-----------------------------------------------------------------------------------------------
0.735E+01 0.612E+01 0.252E+02 0.142E-13 -.426E-13 -.227E-12 -.732E+01 -.609E+01 -.252E+02 -.406E-01 -.936E-02 -.404E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24293 10.39466 10.27012 0.038236 0.006774 0.002940
6.46539 11.38162 8.70780 -0.000083 0.027578 -0.038235
6.96598 12.62744 8.69591 -0.015699 -0.013077 -0.015581
5.12071 7.93477 10.62238 0.002388 -0.015289 -0.003251
8.89897 9.82346 10.52338 0.008469 -0.006279 0.003761
3.96164 11.54767 11.17109 0.017089 0.004107 -0.001731
6.17747 10.93052 7.74993 0.002675 0.005296 0.024959
7.09317 13.19858 7.76935 -0.008267 -0.023566 0.031969
7.27187 13.13731 9.61597 -0.004117 -0.014845 -0.016195
5.91606 7.18519 10.76789 0.005551 0.017394 0.008786
4.81530 8.32154 11.60971 0.007306 -0.008701 -0.010339
4.25694 7.44128 10.15225 0.002074 0.000201 0.001977
9.08737 8.74909 10.68528 -0.015024 0.004505 -0.003629
8.94068 10.03097 9.44028 0.000553 0.005072 0.006645
9.69786 10.39808 11.01738 -0.008206 -0.016386 -0.001596
3.26904 10.69274 11.25711 0.009892 0.002170 -0.001886
3.69611 12.29464 11.93366 -0.003499 -0.015944 -0.004146
3.83390 12.00445 10.17402 0.006940 0.002863 0.009808
5.56880 8.97654 9.75376 -0.001130 0.030033 0.009172
7.65178 10.20088 11.09931 -0.012800 0.001609 -0.007366
5.30985 11.14394 11.40439 -0.032348 0.006483 0.003937
-----------------------------------------------------------------------------------
total drift: -0.009877 0.022283 0.001860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5325928096 eV
energy without entropy= -116.5443392125 energy(sigma->0) = -116.53650828
d Force = 0.4259525E-04[ 0.377E-06, 0.848E-04] d Energy = 0.4604000E-04-0.344E-05
d Force = 0.5151659E-01[ 0.519E-01, 0.511E-01] d Ewald = 0.5151664E-01-0.530E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1572286E-03 (-0.5225722E-02)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4833771 magnetization 0.0000000
free energy = -0.116532749766E+03 energy without entropy= -0.116544498969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6562387E-04 (-0.9667237E-04)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4834783 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0864
1.0864
free energy = -0.116532815390E+03 energy without entropy= -0.116544565858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2686106E-05 (-0.3318743E-05)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4834783 magnetization 0.0000000
free energy = -0.116532812704E+03 energy without entropy= -0.116544563217E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7824 2 -58.4299 3 -58.8515 4 -59.5682 5 -59.5186
6 -59.5380 7 -41.9005 8 -42.0460 9 -42.0063 10 -41.8225
11 -41.8708 12 -41.8459 13 -41.7628 14 -41.8212 15 -41.7590
16 -41.7948 17 -41.8040 18 -41.8151 19 -80.3197 20 -80.2379
21 -80.2474
E-fermi : -6.0314 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 -25.4452 1.00000
2 -24.7936 1.00000
3 -24.7552 1.00000
4 -18.7847 1.00000
5 -17.1306 1.00000
6 -16.7016 1.00000
7 -16.4210 1.00000
8 -14.1569 1.00000
9 -12.9149 1.00000
10 -11.8381 1.00000
11 -11.5743 1.00000
12 -11.3884 1.00000
13 -10.8724 1.00000
14 -10.7952 1.00000
15 -10.6689 1.00000
16 -10.4931 1.00000
17 -10.4170 1.00000
18 -10.2327 1.00000
19 -9.6607 1.00000
20 -8.2840 1.00000
21 -7.7321 1.00000
22 -7.5056 1.00000
23 -6.9152 1.00000
24 -6.8060 1.00000
25 -6.7158 1.00001
26 -6.6109 1.00016
27 -6.1997 0.99983
28 -1.6303 -0.00000
29 -0.5363 0.00000
30 -0.1908 0.00000
31 -0.1391 0.00000
32 0.0460 0.00000
33 0.0991 0.00000
34 0.1080 0.00000
35 0.2476 0.00000
36 0.2911 0.00000
37 0.2958 0.00000
38 0.3523 0.00000
39 0.4571 0.00000
40 0.4644 0.00000
41 0.4658 0.00000
42 0.4823 0.00000
43 0.4995 0.00000
44 0.5210 0.00000
45 0.5564 0.00000
46 0.5922 0.00000
47 0.6581 0.00000
48 0.6675 0.00000
49 0.6884 0.00000
50 0.7152 0.00000
51 0.7426 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 -25.4452 1.00000
2 -24.7936 1.00000
3 -24.7552 1.00000
4 -18.7847 1.00000
5 -17.1306 1.00000
6 -16.7016 1.00000
7 -16.4210 1.00000
8 -14.1569 1.00000
9 -12.9149 1.00000
10 -11.8381 1.00000
11 -11.5743 1.00000
12 -11.3884 1.00000
13 -10.8724 1.00000
14 -10.7952 1.00000
15 -10.6689 1.00000
16 -10.4931 1.00000
17 -10.4170 1.00000
18 -10.2327 1.00000
19 -9.6607 1.00000
20 -8.2840 1.00000
21 -7.7321 1.00000
22 -7.5056 1.00000
23 -6.9152 1.00000
24 -6.8060 1.00000
25 -6.7158 1.00001
26 -6.6109 1.00016
27 -6.1997 0.99983
28 -1.6303 -0.00000
29 -0.5363 0.00000
30 -0.1908 0.00000
31 -0.1391 0.00000
32 0.0460 0.00000
33 0.0990 0.00000
34 0.1080 0.00000
35 0.2475 0.00000
36 0.2911 0.00000
37 0.2957 0.00000
38 0.3522 0.00000
39 0.4571 0.00000
40 0.4643 0.00000
41 0.4658 0.00000
42 0.4823 0.00000
43 0.4995 0.00000
44 0.5210 0.00000
45 0.5564 0.00000
46 0.5922 0.00000
47 0.6580 0.00000
48 0.6675 0.00000
49 0.6884 0.00000
50 0.7152 0.00000
51 0.7425 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 -0.001 -0.009 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.005 -0.006 4.353 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 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.165
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 -0.001
-0.005 -0.006 4.353 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 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.562 -5.960 -0.680 1.204 -0.120 0.291 -0.508 0.053
-5.960 3.261 0.501 -0.889 0.088 -0.198 0.344 -0.037
-0.680 0.501 5.196 0.607 0.041 -1.626 -0.308 -0.013
1.204 -0.889 0.607 5.378 0.251 -0.307 -1.683 -0.123
-0.120 0.088 0.041 0.251 5.577 -0.014 -0.124 -1.797
0.291 -0.198 -1.626 -0.307 -0.014 0.533 0.134 0.004
-0.508 0.344 -0.308 -1.683 -0.124 0.134 0.549 0.052
0.053 -0.037 -0.013 -0.123 -1.797 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
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -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 1185.46618 2136.58527 1299.21793 15.40995 -204.63214 -243.83536
Hartree 1750.71598 2737.72351 2050.83079 -7.32594 -180.33502 -200.66099
E(xc) -215.71152 -215.46003 -215.58670 0.25143 -0.01869 -0.01786
Local -3493.83854 -5443.70049 -3923.41618 -7.10220 386.99615 441.98305
n-local -87.85542 -93.95043 -95.60662 -1.75725 -1.60242 -1.93748
augment 13.55820 15.42301 15.69167 0.41364 0.24431 0.48637
Kinetic 843.63258 859.18525 864.70649 0.00191 -0.73314 3.98987
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0883868 -3.2497497 -3.2184652 -0.1084701 -0.0809559 0.0075988
in kB -0.4123453 -0.4338896 -0.4297127 -0.0144824 -0.0108088 0.0010146
external PRESSURE = -0.4253158 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.285E+02 0.502E+02 0.105E+02 0.296E+02 -.524E+02 -.659E-01 -.112E+01 0.216E+01 0.188E-02 0.317E-02 -.427E-02
0.158E+02 -.470E+01 0.145E+03 -.166E+02 0.228E+01 -.143E+03 0.745E+00 0.244E+01 -.212E+01 0.102E-02 -.452E-02 0.584E-02
-.648E+02 -.187E+03 0.850E+02 0.650E+02 0.187E+03 -.851E+02 -.164E+00 -.393E+00 0.139E+00 0.619E-02 0.582E-03 0.124E-01
0.901E+02 0.211E+03 -.720E+02 -.922E+02 -.216E+03 0.758E+02 0.209E+01 0.496E+01 -.378E+01 -.606E-02 -.260E-02 -.138E-03
-.234E+03 0.583E+02 0.245E+02 0.240E+03 -.600E+02 -.269E+02 -.600E+01 0.173E+01 0.243E+01 0.577E-02 0.577E-02 -.499E-02
0.220E+03 -.983E+02 -.334E+02 -.227E+03 0.100E+03 0.326E+02 0.622E+01 -.203E+01 0.774E+00 -.164E-02 0.806E-03 -.910E-02
0.162E+02 0.175E+02 0.818E+02 -.177E+02 -.198E+02 -.867E+02 0.148E+01 0.232E+01 0.486E+01 0.765E-04 -.407E-03 -.353E-03
-.139E+02 -.510E+02 0.612E+02 0.146E+02 0.539E+02 -.660E+02 -.652E+00 -.293E+01 0.479E+01 0.140E-02 0.120E-02 0.100E-02
-.283E+02 -.618E+02 -.328E+02 0.299E+02 0.644E+02 0.375E+02 -.159E+01 -.264E+01 -.477E+01 0.373E-03 -.141E-02 0.137E-02
-.335E+02 0.764E+02 -.162E+02 0.375E+02 -.802E+02 0.169E+02 -.402E+01 0.381E+01 -.745E+00 -.157E-02 -.112E-02 0.331E-03
0.351E+02 0.185E+02 -.707E+02 -.367E+02 -.166E+02 0.757E+02 0.156E+01 -.190E+01 -.501E+01 -.596E-03 -.140E-02 -.510E-03
0.637E+02 0.569E+02 0.217E+02 -.682E+02 -.594E+02 -.241E+02 0.442E+01 0.254E+01 0.241E+01 -.590E-03 0.322E-03 0.137E-02
-.461E+02 0.716E+02 -.896E+01 0.470E+02 -.771E+02 0.978E+01 -.969E+00 0.544E+01 -.823E+00 0.224E-02 0.581E-03 -.566E-03
-.461E+02 -.819E+00 0.663E+02 0.463E+02 0.188E+01 -.718E+02 -.281E+00 -.106E+01 0.547E+01 0.802E-03 0.727E-03 -.721E-03
-.788E+02 -.270E+02 -.293E+02 0.829E+02 0.299E+02 0.318E+02 -.409E+01 -.293E+01 -.253E+01 0.281E-03 0.168E-02 -.200E-02
0.766E+02 0.330E+02 -.141E+02 -.801E+02 -.373E+02 0.145E+02 0.351E+01 0.428E+01 -.433E+00 -.579E-03 -.270E-03 -.102E-02
0.431E+02 -.571E+02 -.521E+02 -.445E+02 0.609E+02 0.560E+02 0.137E+01 -.384E+01 -.393E+01 -.142E-03 0.175E-02 -.118E-02
0.460E+02 -.451E+02 0.511E+02 -.467E+02 0.475E+02 -.561E+02 0.687E+00 -.234E+01 0.500E+01 0.203E-03 -.549E-03 -.212E-02
0.691E+02 0.148E+03 0.209E+03 -.704E+02 -.147E+03 -.243E+03 0.131E+01 -.442E+00 0.342E+02 -.745E-02 -.358E-01 -.886E-02
-.139E+03 -.102E+02 -.210E+03 0.133E+03 0.174E+02 0.244E+03 0.554E+01 -.714E+01 -.334E+02 0.214E-01 -.150E-01 -.383E-02
0.262E+02 -.113E+03 -.231E+03 -.775E+01 0.118E+03 0.260E+03 -.185E+02 -.471E+01 -.299E+02 0.187E-01 -.230E-02 -.220E-01
-----------------------------------------------------------------------------------------------
0.737E+01 0.603E+01 0.252E+02 -.142E-13 0.426E-13 0.000E+00 -.742E+01 -.595E+01 -.252E+02 0.417E-01 -.488E-01 -.393E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24364 10.39601 10.27007 0.008262 0.008124 0.016001
6.46544 11.38169 8.70714 -0.007998 0.011907 -0.018576
6.96506 12.62718 8.69444 0.009982 0.031607 -0.001233
5.12166 7.93502 10.62176 -0.004071 -0.002550 0.000111
8.89878 9.82270 10.52370 -0.009914 0.001009 0.017711
3.96177 11.54786 11.17195 0.002351 -0.007068 -0.001594
6.17737 10.92997 7.75039 -0.002678 -0.003434 0.007787
7.09251 13.19787 7.76755 -0.010585 -0.024642 0.033125
7.27211 13.13832 9.61433 -0.013461 -0.027374 -0.034199
5.91725 7.18619 10.76774 0.013007 0.013422 0.006924
4.81533 8.32109 11.60910 0.007724 -0.008365 -0.010126
4.25835 7.44080 10.15146 0.003964 0.002652 -0.001587
9.08537 8.74827 10.68512 -0.014278 -0.004208 -0.003055
8.94054 10.03112 9.44128 0.004104 0.006273 -0.007114
9.69781 10.39579 11.01861 -0.002284 -0.011878 0.001056
3.26919 10.69252 11.25685 0.011925 0.006807 -0.002336
3.69570 12.29359 11.93528 -0.005454 -0.010961 -0.001572
3.83392 12.00537 10.17548 0.005787 0.007137 0.004246
5.56923 8.97812 9.75415 -0.006869 0.012528 0.004345
7.65141 10.20171 11.09942 0.013216 -0.001152 -0.001825
5.30937 11.14416 11.40517 -0.002732 0.000165 -0.008088
-----------------------------------------------------------------------------------
total drift: -0.009820 0.023835 -0.001991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5328127040 eV
energy without entropy= -116.5445632167 energy(sigma->0) = -116.53672954
d Force = 0.2217909E-03[ 0.139E-03, 0.304E-03] d Energy = 0.2198944E-03 0.190E-05
d Force =-0.3699985E+00[-0.369E+00,-0.371E+00] d Ewald =-0.3699985E+00-0.105E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000220 1 .order -0.000222 -0.000304 -0.000139
(g-gl).g = 0.567E-03 g.g = 0.582E-03 gl.gl = 0.599E-03
g(Force) = 0.582E-03 g(Stress)= 0.000E+00 ortho = 0.108E-05
gamma = 0.94657
trial = 0.52209
opt step = 0.96144 (harmonic = 0.96144) maximal distance =0.00298674
next E = -116.532873 (d E = -0.00028)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1130182E-04 (-0.3638372E-02)
number of electron 54.0000014 magnetization 0.0000001
augmentation part 2.4836174 magnetization 0.0000000
free energy = -0.116532826692E+03 energy without entropy= -0.116544579749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4144921E-04 (-0.6363211E-04)
number of electron 54.0000014 magnetization 0.0000001
augmentation part 2.4836885 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
1.1241
free energy = -0.116532868141E+03 energy without entropy= -0.116544622518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1532941E-05 (-0.2293162E-05)
number of electron 54.0000014 magnetization 0.0000001
augmentation part 2.4836885 magnetization 0.0000000
free energy = -0.116532866608E+03 energy without entropy= -0.116544621366E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4296 3 -58.8525 4 -59.5673 5 -59.5198
6 -59.5347 7 -41.9063 8 -42.0454 9 -42.0024 10 -41.8240
11 -41.8688 12 -41.8454 13 -41.7672 14 -41.8274 15 -41.7632
16 -41.7896 17 -41.8022 18 -41.8145 19 -80.3171 20 -80.2392
21 -80.2442
E-fermi : -6.0309 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 -25.4440 1.00000
2 -24.7914 1.00000
3 -24.7546 1.00000
4 -18.7889 1.00000
5 -17.1311 1.00000
6 -16.7018 1.00000
7 -16.4214 1.00000
8 -14.1574 1.00000
9 -12.9150 1.00000
10 -11.8372 1.00000
11 -11.5745 1.00000
12 -11.3892 1.00000
13 -10.8718 1.00000
14 -10.7959 1.00000
15 -10.6697 1.00000
16 -10.4940 1.00000
17 -10.4146 1.00000
18 -10.2330 1.00000
19 -9.6629 1.00000
20 -8.2829 1.00000
21 -7.7305 1.00000
22 -7.5067 1.00000
23 -6.9176 1.00000
24 -6.8046 1.00000
25 -6.7162 1.00001
26 -6.6091 1.00017
27 -6.1991 0.99982
28 -1.6291 -0.00000
29 -0.5373 0.00000
30 -0.1926 0.00000
31 -0.1413 0.00000
32 0.0458 0.00000
33 0.0974 0.00000
34 0.1077 0.00000
35 0.2479 0.00000
36 0.2929 0.00000
37 0.2967 0.00000
38 0.3503 0.00000
39 0.4605 0.00000
40 0.4626 0.00000
41 0.4670 0.00000
42 0.4820 0.00000
43 0.4984 0.00000
44 0.5196 0.00000
45 0.5584 0.00000
46 0.5939 0.00000
47 0.6606 0.00000
48 0.6718 0.00000
49 0.6907 0.00000
50 0.7175 0.00000
51 0.7433 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 -25.4440 1.00000
2 -24.7914 1.00000
3 -24.7546 1.00000
4 -18.7889 1.00000
5 -17.1311 1.00000
6 -16.7018 1.00000
7 -16.4214 1.00000
8 -14.1574 1.00000
9 -12.9150 1.00000
10 -11.8372 1.00000
11 -11.5745 1.00000
12 -11.3892 1.00000
13 -10.8718 1.00000
14 -10.7959 1.00000
15 -10.6697 1.00000
16 -10.4940 1.00000
17 -10.4146 1.00000
18 -10.2330 1.00000
19 -9.6629 1.00000
20 -8.2829 1.00000
21 -7.7305 1.00000
22 -7.5067 1.00000
23 -6.9176 1.00000
24 -6.8046 1.00000
25 -6.7162 1.00001
26 -6.6091 1.00017
27 -6.1991 0.99982
28 -1.6291 -0.00000
29 -0.5373 0.00000
30 -0.1926 0.00000
31 -0.1413 0.00000
32 0.0458 0.00000
33 0.0974 0.00000
34 0.1077 0.00000
35 0.2479 0.00000
36 0.2929 0.00000
37 0.2966 0.00000
38 0.3503 0.00000
39 0.4605 0.00000
40 0.4626 0.00000
41 0.4670 0.00000
42 0.4820 0.00000
43 0.4983 0.00000
44 0.5196 0.00000
45 0.5583 0.00000
46 0.5939 0.00000
47 0.6605 0.00000
48 0.6717 0.00000
49 0.6907 0.00000
50 0.7175 0.00000
51 0.7432 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 -0.001 -0.009 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.005 -0.006 4.353 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 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.165
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 -0.001
-0.005 -0.006 4.353 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 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.566 -5.963 -0.688 1.203 -0.112 0.294 -0.508 0.050
-5.963 3.262 0.506 -0.888 0.083 -0.200 0.344 -0.035
-0.688 0.506 5.195 0.602 0.043 -1.626 -0.306 -0.014
1.203 -0.888 0.602 5.380 0.257 -0.306 -1.684 -0.126
-0.112 0.083 0.043 0.257 5.582 -0.014 -0.126 -1.799
0.294 -0.200 -1.626 -0.306 -0.014 0.533 0.133 0.004
-0.508 0.344 -0.306 -1.684 -0.126 0.133 0.549 0.053
0.050 -0.035 -0.014 -0.126 -1.799 0.004 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 1185.26075 2136.65330 1299.66502 14.93245 -204.71961 -243.60937
Hartree 1750.54659 2737.70361 2051.32884 -7.69709 -180.27774 -200.66503
E(xc) -215.71929 -215.46613 -215.59451 0.25104 -0.01839 -0.01787
Local -3493.46831 -5443.69919 -3924.38862 -6.26311 387.00624 441.80144
n-local -87.86139 -93.96784 -95.61496 -1.75768 -1.61437 -1.92694
augment 13.55827 15.42160 15.69199 0.41503 0.24598 0.48514
Kinetic 843.68456 859.20386 864.75850 0.01974 -0.71032 3.97557
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0546669 -3.2066462 -3.2095956 -0.0996181 -0.0882142 0.0429219
in kB -0.4078432 -0.4281346 -0.4285284 -0.0133005 -0.0117779 0.0057307
external PRESSURE = -0.4215021 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.288E+02 0.502E+02 0.105E+02 0.299E+02 -.524E+02 -.105E+00 -.109E+01 0.217E+01 0.345E-02 0.170E-02 -.406E-02
0.158E+02 -.463E+01 0.145E+03 -.165E+02 0.219E+01 -.142E+03 0.738E+00 0.244E+01 -.211E+01 0.211E-02 -.398E-02 0.379E-02
-.647E+02 -.187E+03 0.850E+02 0.649E+02 0.187E+03 -.852E+02 -.151E+00 -.377E+00 0.145E+00 0.569E-02 -.172E-03 0.919E-02
0.901E+02 0.211E+03 -.718E+02 -.922E+02 -.216E+03 0.756E+02 0.208E+01 0.497E+01 -.377E+01 -.345E-02 -.255E-02 -.605E-03
-.234E+03 0.584E+02 0.245E+02 0.240E+03 -.601E+02 -.269E+02 -.601E+01 0.174E+01 0.244E+01 0.589E-02 0.408E-02 -.428E-02
0.221E+03 -.983E+02 -.334E+02 -.227E+03 0.100E+03 0.326E+02 0.621E+01 -.204E+01 0.773E+00 -.126E-03 0.527E-03 -.748E-02
0.162E+02 0.175E+02 0.819E+02 -.177E+02 -.199E+02 -.867E+02 0.148E+01 0.233E+01 0.487E+01 0.381E-03 -.333E-03 -.286E-03
-.139E+02 -.510E+02 0.613E+02 0.146E+02 0.539E+02 -.660E+02 -.654E+00 -.293E+01 0.479E+01 0.128E-02 0.849E-03 0.786E-03
-.283E+02 -.618E+02 -.327E+02 0.299E+02 0.644E+02 0.374E+02 -.159E+01 -.264E+01 -.475E+01 0.585E-03 -.119E-02 0.104E-02
-.335E+02 0.764E+02 -.162E+02 0.376E+02 -.802E+02 0.169E+02 -.402E+01 0.381E+01 -.748E+00 -.879E-03 -.104E-02 0.228E-03
0.352E+02 0.185E+02 -.706E+02 -.367E+02 -.166E+02 0.756E+02 0.156E+01 -.190E+01 -.501E+01 -.186E-03 -.129E-02 -.331E-03
0.637E+02 0.569E+02 0.217E+02 -.681E+02 -.595E+02 -.241E+02 0.442E+01 0.255E+01 0.241E+01 -.387E-03 0.238E-04 0.956E-03
-.460E+02 0.717E+02 -.895E+01 0.470E+02 -.771E+02 0.977E+01 -.962E+00 0.544E+01 -.822E+00 0.199E-02 0.543E-03 -.500E-03
-.461E+02 -.859E+00 0.663E+02 0.464E+02 0.193E+01 -.718E+02 -.281E+00 -.106E+01 0.548E+01 0.840E-03 0.475E-03 -.541E-03
-.788E+02 -.269E+02 -.293E+02 0.829E+02 0.299E+02 0.319E+02 -.409E+01 -.293E+01 -.254E+01 0.341E-03 0.122E-02 -.170E-02
0.766E+02 0.330E+02 -.140E+02 -.801E+02 -.373E+02 0.145E+02 0.351E+01 0.428E+01 -.428E+00 -.381E-03 -.358E-03 -.834E-03
0.431E+02 -.570E+02 -.521E+02 -.445E+02 0.608E+02 0.561E+02 0.137E+01 -.383E+01 -.393E+01 0.401E-04 0.152E-02 -.884E-03
0.460E+02 -.452E+02 0.511E+02 -.467E+02 0.475E+02 -.561E+02 0.688E+00 -.234E+01 0.500E+01 0.365E-03 -.398E-03 -.193E-02
0.692E+02 0.148E+03 0.209E+03 -.706E+02 -.147E+03 -.243E+03 0.133E+01 -.478E+00 0.341E+02 -.300E-02 -.278E-01 -.789E-02
-.139E+03 -.104E+02 -.210E+03 0.134E+03 0.176E+02 0.244E+03 0.551E+01 -.715E+01 -.334E+02 0.188E-01 -.121E-01 -.374E-02
0.261E+02 -.113E+03 -.231E+03 -.761E+01 0.118E+03 0.260E+03 -.185E+02 -.465E+01 -.299E+02 0.168E-01 -.223E-02 -.174E-01
-----------------------------------------------------------------------------------------------
0.742E+01 0.593E+01 0.252E+02 -.853E-13 -.142E-13 -.114E-12 -.749E+01 -.586E+01 -.252E+02 0.501E-01 -.425E-01 -.364E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24423 10.39714 10.27002 -0.020310 0.006898 0.027527
6.46548 11.38175 8.70659 -0.014639 -0.002806 -0.001649
6.96429 12.62696 8.69320 0.032071 0.071455 0.011400
5.12246 7.93523 10.62123 -0.009214 0.009539 0.002654
8.89861 9.82206 10.52397 -0.025771 0.006333 0.029579
3.96189 11.54803 11.17267 -0.010473 -0.016189 -0.000944
6.17729 10.92951 7.75078 -0.007419 -0.011106 -0.007923
7.09195 13.19726 7.76603 -0.012234 -0.025073 0.033404
7.27232 13.13918 9.61295 -0.021371 -0.037996 -0.050317
5.91826 7.18703 10.76762 0.019432 0.010208 0.005411
4.81535 8.32071 11.60859 0.008300 -0.008159 -0.010538
4.25955 7.44039 10.15079 0.006107 0.005205 -0.004461
9.08368 8.74758 10.68498 -0.013382 -0.011401 -0.002786
8.94042 10.03125 9.44212 0.007359 0.007503 -0.018623
9.69777 10.39387 11.01964 0.002747 -0.008006 0.003028
3.26931 10.69234 11.25662 0.013614 0.010656 -0.002774
3.69535 12.29270 11.93665 -0.007165 -0.006149 0.001120
3.83395 12.00614 10.17670 0.004962 0.011289 -0.000982
5.56958 8.97945 9.75447 -0.011680 -0.003526 0.001606
7.65111 10.20242 11.09952 0.036749 -0.003620 0.003383
5.30896 11.14435 11.40582 0.022316 -0.005054 -0.018113
-----------------------------------------------------------------------------------
total drift: -0.013026 0.020997 -0.002926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5328666082 eV
energy without entropy= -116.5446213665 energy(sigma->0) = -116.53678486
d Force = 0.5597177E-04[-0.513E-05, 0.117E-03] d Energy = 0.5390420E-04 0.207E-05
d Force =-0.3096903E+00[-0.309E+00,-0.310E+00] d Ewald =-0.3096903E+00-0.698E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1347597E-03 (-0.1754313E-02)
number of electron 54.0000014 magnetization 0.0000001
augmentation part 2.4838496 magnetization 0.0000000
free energy = -0.116533002901E+03 energy without entropy= -0.116544757136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1718668E-04 (-0.2920836E-04)
number of electron 54.0000014 magnetization 0.0000000
augmentation part 2.4839721 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
1.2068
free energy = -0.116533020087E+03 energy without entropy= -0.116544774131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5756824E-06 (-0.7799698E-06)
number of electron 54.0000014 magnetization 0.0000000
augmentation part 2.4839721 magnetization 0.0000000
free energy = -0.116533019512E+03 energy without entropy= -0.116544773487E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4304 3 -58.8514 4 -59.5664 5 -59.5202
6 -59.5330 7 -41.9102 8 -42.0502 9 -42.0094 10 -41.8229
11 -41.8694 12 -41.8457 13 -41.7684 14 -41.8273 15 -41.7658
16 -41.7891 17 -41.8000 18 -41.8136 19 -80.3156 20 -80.2398
21 -80.2436
E-fermi : -6.0304 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 -25.4445 1.00000
2 -24.7914 1.00000
3 -24.7555 1.00000
4 -18.7885 1.00000
5 -17.1316 1.00000
6 -16.7016 1.00000
7 -16.4215 1.00000
8 -14.1608 1.00000
9 -12.9160 1.00000
10 -11.8372 1.00000
11 -11.5752 1.00000
12 -11.3910 1.00000
13 -10.8716 1.00000
14 -10.7963 1.00000
15 -10.6705 1.00000
16 -10.4949 1.00000
17 -10.4139 1.00000
18 -10.2338 1.00000
19 -9.6636 1.00000
20 -8.2838 1.00000
21 -7.7303 1.00000
22 -7.5061 1.00000
23 -6.9169 1.00000
24 -6.8040 1.00000
25 -6.7156 1.00001
26 -6.6088 1.00017
27 -6.1986 0.99982
28 -1.6311 -0.00000
29 -0.5373 0.00000
30 -0.1930 0.00000
31 -0.1419 0.00000
32 0.0461 0.00000
33 0.0962 0.00000
34 0.1077 0.00000
35 0.2461 0.00000
36 0.2933 0.00000
37 0.2973 0.00000
38 0.3508 0.00000
39 0.4577 0.00000
40 0.4630 0.00000
41 0.4682 0.00000
42 0.4808 0.00000
43 0.4994 0.00000
44 0.5189 0.00000
45 0.5562 0.00000
46 0.5925 0.00000
47 0.6598 0.00000
48 0.6719 0.00000
49 0.6915 0.00000
50 0.7179 0.00000
51 0.7421 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 -25.4445 1.00000
2 -24.7914 1.00000
3 -24.7555 1.00000
4 -18.7885 1.00000
5 -17.1316 1.00000
6 -16.7016 1.00000
7 -16.4215 1.00000
8 -14.1608 1.00000
9 -12.9160 1.00000
10 -11.8372 1.00000
11 -11.5752 1.00000
12 -11.3910 1.00000
13 -10.8716 1.00000
14 -10.7963 1.00000
15 -10.6705 1.00000
16 -10.4949 1.00000
17 -10.4139 1.00000
18 -10.2338 1.00000
19 -9.6636 1.00000
20 -8.2838 1.00000
21 -7.7303 1.00000
22 -7.5061 1.00000
23 -6.9169 1.00000
24 -6.8040 1.00000
25 -6.7156 1.00001
26 -6.6088 1.00017
27 -6.1986 0.99982
28 -1.6311 -0.00000
29 -0.5373 0.00000
30 -0.1930 0.00000
31 -0.1419 0.00000
32 0.0461 0.00000
33 0.0962 0.00000
34 0.1077 0.00000
35 0.2461 0.00000
36 0.2933 0.00000
37 0.2973 0.00000
38 0.3508 0.00000
39 0.4577 0.00000
40 0.4630 0.00000
41 0.4682 0.00000
42 0.4807 0.00000
43 0.4994 0.00000
44 0.5189 0.00000
45 0.5561 0.00000
46 0.5925 0.00000
47 0.6598 0.00000
48 0.6719 0.00000
49 0.6915 0.00000
50 0.7178 0.00000
51 0.7421 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 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.353 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 15.165
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 4.353 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.569 -5.964 -0.689 1.204 -0.112 0.295 -0.508 0.050
-5.964 3.263 0.506 -0.888 0.083 -0.200 0.344 -0.035
-0.689 0.506 5.194 0.601 0.042 -1.625 -0.306 -0.014
1.204 -0.888 0.601 5.382 0.257 -0.305 -1.685 -0.126
-0.112 0.083 0.042 0.257 5.585 -0.014 -0.126 -1.800
0.295 -0.200 -1.625 -0.305 -0.014 0.532 0.133 0.004
-0.508 0.344 -0.306 -1.685 -0.126 0.133 0.549 0.053
0.050 -0.035 -0.014 -0.126 -1.800 0.004 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 1185.21566 2136.59540 1300.00386 14.54898 -204.67815 -243.53897
Hartree 1750.46667 2737.70161 2051.62892 -7.93610 -180.24565 -200.62396
E(xc) -215.72595 -215.47250 -215.60177 0.25076 -0.01834 -0.01771
Local -3493.33061 -5443.63838 -3925.02063 -5.65945 386.93870 441.70187
n-local -87.87134 -93.98854 -95.62884 -1.76268 -1.61595 -1.92681
augment 13.55933 15.42215 15.69349 0.41620 0.24644 0.48500
Kinetic 843.71392 859.23678 864.80724 0.03916 -0.70245 3.96995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0281656 -3.1993353 -3.1735749 -0.1031277 -0.0754042 0.0493608
in kB -0.4043049 -0.4271585 -0.4237191 -0.0137691 -0.0100676 0.0065904
external PRESSURE = -0.4183942 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.290E+02 0.502E+02 0.105E+02 0.301E+02 -.524E+02 -.104E+00 -.108E+01 0.217E+01 0.280E-02 0.111E-02 0.449E-04
0.157E+02 -.467E+01 0.145E+03 -.165E+02 0.224E+01 -.142E+03 0.738E+00 0.244E+01 -.210E+01 0.416E-02 0.400E-02 0.219E-02
-.646E+02 -.187E+03 0.850E+02 0.648E+02 0.187E+03 -.852E+02 -.154E+00 -.393E+00 0.143E+00 0.305E-02 -.112E-02 0.542E-02
0.900E+02 0.211E+03 -.717E+02 -.921E+02 -.216E+03 0.755E+02 0.208E+01 0.497E+01 -.377E+01 -.230E-02 -.258E-02 0.581E-03
-.234E+03 0.585E+02 0.245E+02 0.240E+03 -.602E+02 -.269E+02 -.601E+01 0.174E+01 0.243E+01 0.458E-02 0.317E-02 -.324E-02
0.221E+03 -.983E+02 -.334E+02 -.227E+03 0.100E+03 0.327E+02 0.622E+01 -.204E+01 0.772E+00 0.690E-03 0.142E-02 -.356E-02
0.162E+02 0.176E+02 0.819E+02 -.177E+02 -.199E+02 -.867E+02 0.148E+01 0.233E+01 0.487E+01 0.305E-03 0.107E-03 -.847E-03
-.139E+02 -.510E+02 0.613E+02 0.146E+02 0.539E+02 -.661E+02 -.654E+00 -.293E+01 0.480E+01 0.862E-03 0.669E-03 0.584E-03
-.284E+02 -.618E+02 -.327E+02 0.299E+02 0.644E+02 0.374E+02 -.159E+01 -.265E+01 -.476E+01 0.446E-03 -.464E-03 0.994E-03
-.336E+02 0.764E+02 -.162E+02 0.376E+02 -.802E+02 0.170E+02 -.402E+01 0.381E+01 -.750E+00 -.779E-03 -.775E-03 0.283E-03
0.352E+02 0.185E+02 -.706E+02 -.368E+02 -.166E+02 0.757E+02 0.157E+01 -.190E+01 -.502E+01 -.193E-03 -.642E-03 0.128E-03
0.637E+02 0.570E+02 0.217E+02 -.681E+02 -.595E+02 -.241E+02 0.442E+01 0.255E+01 0.241E+01 -.399E-03 -.134E-03 0.759E-03
-.460E+02 0.717E+02 -.892E+01 0.469E+02 -.772E+02 0.974E+01 -.957E+00 0.544E+01 -.819E+00 0.141E-02 0.487E-03 -.230E-03
-.461E+02 -.883E+00 0.663E+02 0.464E+02 0.196E+01 -.718E+02 -.282E+00 -.107E+01 0.548E+01 0.723E-03 0.332E-03 0.116E-03
-.788E+02 -.269E+02 -.294E+02 0.829E+02 0.298E+02 0.319E+02 -.410E+01 -.292E+01 -.254E+01 0.162E-03 0.102E-02 -.108E-02
0.766E+02 0.331E+02 -.140E+02 -.801E+02 -.373E+02 0.144E+02 0.351E+01 0.428E+01 -.425E+00 -.329E-03 -.206E-03 -.314E-03
0.431E+02 -.570E+02 -.522E+02 -.445E+02 0.608E+02 0.561E+02 0.137E+01 -.383E+01 -.393E+01 0.237E-03 0.910E-03 -.690E-03
0.460E+02 -.452E+02 0.510E+02 -.467E+02 0.476E+02 -.560E+02 0.688E+00 -.234E+01 0.500E+01 0.134E-03 -.144E-03 -.814E-03
0.693E+02 0.148E+03 0.209E+03 -.707E+02 -.147E+03 -.243E+03 0.134E+01 -.509E+00 0.341E+02 -.778E-03 -.176E-01 -.300E-02
-.139E+03 -.106E+02 -.210E+03 0.134E+03 0.178E+02 0.244E+03 0.552E+01 -.716E+01 -.334E+02 0.271E-02 -.594E-02 -.162E-03
0.261E+02 -.113E+03 -.231E+03 -.759E+01 0.118E+03 0.260E+03 -.185E+02 -.462E+01 -.299E+02 0.410E-02 0.143E-02 -.331E-02
-----------------------------------------------------------------------------------------------
0.742E+01 0.590E+01 0.252E+02 0.568E-13 -.142E-13 -.114E-12 -.746E+01 -.587E+01 -.252E+02 0.216E-01 -.149E-01 -.614E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24449 10.39802 10.27023 -0.027418 0.000142 0.024916
6.46538 11.38177 8.70617 -0.006564 0.017314 0.013665
6.96401 12.62742 8.69240 0.020975 0.036550 0.009739
5.12296 7.93547 10.62087 -0.005569 0.011044 0.001810
8.89827 9.82165 10.52443 -0.024440 0.004509 0.020697
3.96188 11.54800 11.17319 -0.010481 -0.012020 -0.001280
6.17717 10.92908 7.75099 -0.010166 -0.014460 -0.017439
7.09145 13.19661 7.76522 -0.009792 -0.013006 0.018612
7.27228 13.13947 9.61151 -0.017796 -0.029418 -0.037260
5.91916 7.18772 10.76758 0.019875 0.010503 0.003634
4.81544 8.32036 11.60813 0.006396 -0.005563 -0.005811
4.26046 7.44014 10.15027 0.006147 0.005823 -0.006707
9.08234 8.74699 10.68486 -0.012779 -0.013790 -0.002490
8.94039 10.03141 9.44257 0.008924 0.006407 -0.015860
9.69776 10.39240 11.02042 0.006766 -0.005341 0.005148
3.26952 10.69230 11.25643 0.010587 0.006313 -0.002712
3.69504 12.29200 11.93765 -0.007269 -0.004323 0.002479
3.83401 12.00680 10.17758 0.004315 0.012412 -0.002504
5.56974 8.98039 9.75472 -0.012644 -0.009205 -0.000707
7.65121 10.20290 11.09962 0.032651 -0.001033 0.009263
5.30885 11.14444 11.40614 0.028284 -0.002857 -0.017193
-----------------------------------------------------------------------------------
total drift: -0.014706 0.017262 -0.004065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5330195118 eV
energy without entropy= -116.5447734873 energy(sigma->0) = -116.53693750
d Force = 0.1549478E-03[ 0.130E-03, 0.180E-03] d Energy = 0.1529036E-03 0.204E-05
d Force =-0.2358389E+00[-0.235E+00,-0.236E+00] d Ewald =-0.2358389E+00 0.588E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000153 1 .order -0.000155 -0.000180 -0.000130
(g-gl).g = 0.102E-02 g.g = 0.101E-02 gl.gl = 0.582E-03
g(Force) = 0.101E-02 g(Stress)= 0.000E+00 ortho =-0.117E-04
gamma = 1.75976
trial = 0.18109
opt step = 0.64976 (harmonic = 0.64976) maximal distance =0.00358717
next E = -116.533190 (d E = -0.00032)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2548086E-04 (-0.1194957E-01)
number of electron 54.0000014 magnetization 0.0000000
augmentation part 2.4844379 magnetization 0.0000000
free energy = -0.116533045568E+03 energy without entropy= -0.116544798372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1252370E-03 (-0.2034384E-03)
number of electron 54.0000014 magnetization 0.0000000
augmentation part 2.4847806 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
1.1433
free energy = -0.116533170805E+03 energy without entropy= -0.116544922647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5044053E-05 (-0.7374958E-05)
number of electron 54.0000014 magnetization 0.0000000
augmentation part 2.4847806 magnetization 0.0000000
free energy = -0.116533165761E+03 energy without entropy= -0.116544916686E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4326 3 -58.8507 4 -59.5628 5 -59.5199
6 -59.5318 7 -41.9202 8 -42.0662 9 -42.0222 10 -41.8213
11 -41.8687 12 -41.8442 13 -41.7713 14 -41.8223 15 -41.7681
16 -41.7919 17 -41.8010 18 -41.8124 19 -80.3107 20 -80.2436
21 -80.2454
E-fermi : -6.0301 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 -25.4470 1.00000
2 -24.7923 1.00000
3 -24.7594 1.00000
4 -18.7882 1.00000
5 -17.1335 1.00000
6 -16.7015 1.00000
7 -16.4224 1.00000
8 -14.1690 1.00000
9 -12.9190 1.00000
10 -11.8374 1.00000
11 -11.5781 1.00000
12 -11.3963 1.00000
13 -10.8720 1.00000
14 -10.7971 1.00000
15 -10.6735 1.00000
16 -10.4965 1.00000
17 -10.4138 1.00000
18 -10.2374 1.00000
19 -9.6657 1.00000
20 -8.2865 1.00000
21 -7.7300 1.00000
22 -7.5053 1.00000
23 -6.9153 1.00000
24 -6.8033 1.00000
25 -6.7145 1.00001
26 -6.6094 1.00016
27 -6.1983 0.99983
28 -1.6362 -0.00000
29 -0.5370 0.00000
30 -0.1918 0.00000
31 -0.1421 0.00000
32 0.0466 0.00000
33 0.0950 0.00000
34 0.1085 0.00000
35 0.2453 0.00000
36 0.2936 0.00000
37 0.2973 0.00000
38 0.3527 0.00000
39 0.4556 0.00000
40 0.4627 0.00000
41 0.4680 0.00000
42 0.4805 0.00000
43 0.4999 0.00000
44 0.5179 0.00000
45 0.5550 0.00000
46 0.5916 0.00000
47 0.6579 0.00000
48 0.6734 0.00000
49 0.6904 0.00000
50 0.7172 0.00000
51 0.7420 0.00000
52 0.7920 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4470 1.00000
2 -24.7923 1.00000
3 -24.7594 1.00000
4 -18.7882 1.00000
5 -17.1335 1.00000
6 -16.7015 1.00000
7 -16.4224 1.00000
8 -14.1690 1.00000
9 -12.9190 1.00000
10 -11.8374 1.00000
11 -11.5781 1.00000
12 -11.3963 1.00000
13 -10.8720 1.00000
14 -10.7971 1.00000
15 -10.6735 1.00000
16 -10.4965 1.00000
17 -10.4138 1.00000
18 -10.2374 1.00000
19 -9.6657 1.00000
20 -8.2865 1.00000
21 -7.7300 1.00000
22 -7.5053 1.00000
23 -6.9153 1.00000
24 -6.8033 1.00000
25 -6.7145 1.00001
26 -6.6094 1.00016
27 -6.1983 0.99983
28 -1.6362 -0.00000
29 -0.5370 0.00000
30 -0.1918 0.00000
31 -0.1421 0.00000
32 0.0466 0.00000
33 0.0950 0.00000
34 0.1085 0.00000
35 0.2453 0.00000
36 0.2936 0.00000
37 0.2973 0.00000
38 0.3527 0.00000
39 0.4556 0.00000
40 0.4627 0.00000
41 0.4680 0.00000
42 0.4805 0.00000
43 0.4999 0.00000
44 0.5179 0.00000
45 0.5550 0.00000
46 0.5916 0.00000
47 0.6578 0.00000
48 0.6734 0.00000
49 0.6904 0.00000
50 0.7172 0.00000
51 0.7420 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
19.638 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 4.353 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 15.165
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 4.353 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.578 -5.969 -0.694 1.208 -0.111 0.296 -0.510 0.050
-5.969 3.265 0.509 -0.891 0.083 -0.201 0.345 -0.034
-0.694 0.509 5.190 0.599 0.040 -1.624 -0.305 -0.013
1.208 -0.891 0.599 5.389 0.257 -0.304 -1.687 -0.126
-0.111 0.083 0.040 0.257 5.592 -0.013 -0.126 -1.802
0.296 -0.201 -1.624 -0.304 -0.013 0.532 0.133 0.004
-0.510 0.345 -0.305 -1.687 -0.126 0.133 0.550 0.053
0.050 -0.034 -0.013 -0.126 -1.802 0.004 0.053 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 1185.09656 2136.44506 1300.87951 13.55644 -204.56917 -243.35543
Hartree 1750.25971 2737.70909 2052.41266 -8.56596 -180.16014 -200.51935
E(xc) -215.74219 -215.48826 -215.61954 0.24964 -0.01821 -0.01741
Local -3492.97017 -5443.49564 -3926.65519 -4.08861 386.75914 441.43868
n-local -87.90195 -94.03982 -95.67181 -1.77757 -1.62289 -1.92637
augment 13.56192 15.42361 15.69754 0.41941 0.24767 0.48429
Kinetic 843.79454 859.32264 864.94781 0.09214 -0.68489 3.95169
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9574465 -3.1791914 -3.0648706 -0.1145086 -0.0484919 0.0560982
in kB -0.3948628 -0.4244690 -0.4092055 -0.0152886 -0.0064744 0.0074899
external PRESSURE = -0.4095125 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.295E+02 0.502E+02 0.106E+02 0.305E+02 -.523E+02 -.937E-01 -.105E+01 0.217E+01 0.358E-02 0.363E-02 0.156E-02
0.156E+02 -.476E+01 0.144E+03 -.164E+02 0.237E+01 -.142E+03 0.737E+00 0.246E+01 -.207E+01 0.843E-02 0.101E-01 0.837E-02
-.644E+02 -.187E+03 0.850E+02 0.645E+02 0.187E+03 -.852E+02 -.162E+00 -.438E+00 0.137E+00 0.737E-02 -.153E-02 0.170E-01
0.899E+02 0.211E+03 -.714E+02 -.920E+02 -.216E+03 0.751E+02 0.208E+01 0.497E+01 -.376E+01 -.862E-02 -.472E-02 0.194E-02
-.234E+03 0.587E+02 0.244E+02 0.240E+03 -.605E+02 -.269E+02 -.601E+01 0.175E+01 0.242E+01 0.103E-01 0.991E-02 -.755E-02
0.221E+03 -.983E+02 -.335E+02 -.227E+03 0.100E+03 0.327E+02 0.622E+01 -.203E+01 0.773E+00 -.382E-03 0.381E-02 -.930E-02
0.163E+02 0.177E+02 0.819E+02 -.178E+02 -.200E+02 -.868E+02 0.149E+01 0.235E+01 0.488E+01 0.146E-03 0.253E-04 -.223E-02
-.139E+02 -.509E+02 0.615E+02 0.146E+02 0.539E+02 -.663E+02 -.654E+00 -.293E+01 0.482E+01 0.212E-02 0.211E-02 0.161E-02
-.284E+02 -.618E+02 -.327E+02 0.300E+02 0.645E+02 0.375E+02 -.160E+01 -.266E+01 -.478E+01 0.743E-03 -.119E-02 0.304E-02
-.336E+02 0.763E+02 -.162E+02 0.377E+02 -.801E+02 0.170E+02 -.403E+01 0.380E+01 -.756E+00 -.286E-02 -.162E-02 0.893E-03
0.353E+02 0.186E+02 -.706E+02 -.368E+02 -.167E+02 0.757E+02 0.157E+01 -.189E+01 -.502E+01 -.101E-02 -.136E-02 0.164E-03
0.636E+02 0.570E+02 0.218E+02 -.680E+02 -.596E+02 -.242E+02 0.441E+01 0.256E+01 0.241E+01 -.112E-02 0.299E-03 0.241E-02
-.459E+02 0.718E+02 -.885E+01 0.468E+02 -.773E+02 0.966E+01 -.946E+00 0.545E+01 -.812E+00 0.337E-02 0.130E-02 -.405E-03
-.462E+02 -.946E+00 0.663E+02 0.464E+02 0.202E+01 -.717E+02 -.285E+00 -.107E+01 0.547E+01 0.163E-02 0.111E-02 0.486E-03
-.789E+02 -.267E+02 -.294E+02 0.830E+02 0.296E+02 0.320E+02 -.411E+01 -.291E+01 -.255E+01 0.166E-03 0.306E-02 -.269E-02
0.766E+02 0.331E+02 -.139E+02 -.801E+02 -.374E+02 0.143E+02 0.351E+01 0.429E+01 -.416E+00 -.949E-03 -.316E-03 -.808E-03
0.432E+02 -.569E+02 -.523E+02 -.446E+02 0.607E+02 0.562E+02 0.138E+01 -.382E+01 -.394E+01 0.419E-03 0.223E-02 -.193E-02
0.460E+02 -.453E+02 0.510E+02 -.467E+02 0.477E+02 -.560E+02 0.687E+00 -.235E+01 0.500E+01 0.371E-04 -.615E-03 -.156E-02
0.695E+02 0.147E+03 0.209E+03 -.709E+02 -.147E+03 -.243E+03 0.137E+01 -.574E+00 0.341E+02 -.821E-02 -.504E-01 -.698E-02
-.139E+03 -.111E+02 -.210E+03 0.134E+03 0.183E+02 0.244E+03 0.553E+01 -.719E+01 -.334E+02 0.462E-02 -.167E-01 0.213E-02
0.261E+02 -.113E+03 -.231E+03 -.754E+01 0.118E+03 0.261E+03 -.185E+02 -.456E+01 -.299E+02 0.857E-02 0.457E-02 -.102E-01
-----------------------------------------------------------------------------------------------
0.736E+01 0.591E+01 0.252E+02 0.284E-13 -.426E-13 0.171E-12 -.740E+01 -.586E+01 -.252E+02 0.283E-01 -.364E-01 -.406E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24515 10.40030 10.27078 -0.034315 -0.016514 0.017555
6.46512 11.38182 8.70510 0.016484 0.074434 0.053466
6.96329 12.62862 8.69032 -0.011927 -0.060695 0.003973
5.12425 7.93609 10.61994 0.004051 0.014837 -0.002135
8.89738 9.82060 10.52561 -0.018403 0.001305 -0.004516
3.96185 11.54794 11.17452 -0.011479 -0.001084 -0.001734
6.17685 10.92796 7.75154 -0.017297 -0.022831 -0.041273
7.09013 13.19491 7.76313 -0.003981 0.017718 -0.019709
7.27219 13.14022 9.60779 -0.008239 -0.005849 -0.001130
5.92149 7.18953 10.76747 0.020099 0.011225 -0.000982
4.81568 8.31945 11.60693 0.000661 0.001450 0.007913
4.26284 7.43950 10.14892 0.004727 0.006669 -0.012679
9.07887 8.74544 10.68454 -0.011825 -0.019190 -0.001928
8.94033 10.03183 9.44374 0.012292 0.003253 -0.008371
9.69774 10.38861 11.02242 0.016803 0.001521 0.010922
3.27006 10.69219 11.25595 0.002025 -0.005130 -0.002403
3.69422 12.29020 11.94023 -0.007415 -0.000513 0.004648
3.83417 12.00851 10.17986 0.001955 0.015029 -0.006137
5.57014 8.98280 9.75536 -0.016375 -0.025146 -0.004809
7.65146 10.20414 11.09989 0.021028 0.007143 0.022457
5.30859 11.14468 11.40696 0.041134 0.002368 -0.013128
-----------------------------------------------------------------------------------
total drift: -0.008761 0.011799 -0.007232
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5331657613 eV
energy without entropy= -116.5449166858 energy(sigma->0) = -116.53708274
d Force = 0.1626930E-03[-0.107E-04, 0.336E-03] d Energy = 0.1462495E-03 0.164E-04
d Force =-0.6061777E+00[-0.603E+00,-0.609E+00] d Ewald =-0.6061787E+00 0.101E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1526846E-03 (-0.2656632E-02)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4846553 magnetization 0.0000000
free energy = -0.116533323490E+03 energy without entropy= -0.116545075809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2500874E-04 (-0.4830516E-04)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4849548 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
1.2172
free energy = -0.116533348499E+03 energy without entropy= -0.116545099726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1289226E-05 (-0.2470676E-05)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4849548 magnetization 0.0000000
free energy = -0.116533349788E+03 energy without entropy= -0.116545100407E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4312 3 -58.8471 4 -59.5625 5 -59.5194
6 -59.5325 7 -41.9112 8 -42.0637 9 -42.0269 10 -41.8183
11 -41.8697 12 -41.8440 13 -41.7679 14 -41.8208 15 -41.7665
16 -41.7943 17 -41.8002 18 -41.8138 19 -80.3097 20 -80.2438
21 -80.2466
E-fermi : -6.0301 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 -25.4485 1.00000
2 -24.7942 1.00000
3 -24.7605 1.00000
4 -18.7919 1.00000
5 -17.1338 1.00000
6 -16.7006 1.00000
7 -16.4224 1.00000
8 -14.1663 1.00000
9 -12.9190 1.00000
10 -11.8384 1.00000
11 -11.5787 1.00000
12 -11.3966 1.00000
13 -10.8724 1.00000
14 -10.7976 1.00000
15 -10.6737 1.00000
16 -10.4966 1.00000
17 -10.4141 1.00000
18 -10.2379 1.00000
19 -9.6667 1.00000
20 -8.2840 1.00000
21 -7.7290 1.00000
22 -7.5047 1.00000
23 -6.9170 1.00000
24 -6.8022 1.00000
25 -6.7135 1.00001
26 -6.6095 1.00016
27 -6.1983 0.99983
28 -1.6315 -0.00000
29 -0.5363 0.00000
30 -0.1906 0.00000
31 -0.1416 0.00000
32 0.0478 0.00000
33 0.0945 0.00000
34 0.1096 0.00000
35 0.2464 0.00000
36 0.2944 0.00000
37 0.2978 0.00000
38 0.3551 0.00000
39 0.4561 0.00000
40 0.4622 0.00000
41 0.4681 0.00000
42 0.4814 0.00000
43 0.5011 0.00000
44 0.5185 0.00000
45 0.5563 0.00000
46 0.5929 0.00000
47 0.6565 0.00000
48 0.6750 0.00000
49 0.6915 0.00000
50 0.7168 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 -25.4485 1.00000
2 -24.7942 1.00000
3 -24.7605 1.00000
4 -18.7919 1.00000
5 -17.1338 1.00000
6 -16.7006 1.00000
7 -16.4224 1.00000
8 -14.1663 1.00000
9 -12.9190 1.00000
10 -11.8384 1.00000
11 -11.5787 1.00000
12 -11.3966 1.00000
13 -10.8724 1.00000
14 -10.7976 1.00000
15 -10.6737 1.00000
16 -10.4966 1.00000
17 -10.4141 1.00000
18 -10.2379 1.00000
19 -9.6667 1.00000
20 -8.2840 1.00000
21 -7.7290 1.00000
22 -7.5047 1.00000
23 -6.9170 1.00000
24 -6.8022 1.00000
25 -6.7135 1.00001
26 -6.6095 1.00016
27 -6.1983 0.99983
28 -1.6315 -0.00000
29 -0.5363 0.00000
30 -0.1906 0.00000
31 -0.1416 0.00000
32 0.0478 0.00000
33 0.0945 0.00000
34 0.1096 0.00000
35 0.2464 0.00000
36 0.2944 0.00000
37 0.2978 0.00000
38 0.3552 0.00000
39 0.4561 0.00000
40 0.4622 0.00000
41 0.4681 0.00000
42 0.4814 0.00000
43 0.5011 0.00000
44 0.5185 0.00000
45 0.5564 0.00000
46 0.5929 0.00000
47 0.6565 0.00000
48 0.6750 0.00000
49 0.6915 0.00000
50 0.7168 0.00000
51 0.7430 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 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.353 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 -0.001
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 15.165
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 4.353 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 -0.001
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 15.165
total augmentation occupancy for first ion, spin component: 1
11.578 -5.970 -0.693 1.212 -0.118 0.296 -0.511 0.053
-5.970 3.266 0.508 -0.893 0.087 -0.201 0.346 -0.036
-0.693 0.508 5.190 0.602 0.039 -1.624 -0.306 -0.013
1.212 -0.893 0.602 5.390 0.252 -0.305 -1.688 -0.124
-0.118 0.087 0.039 0.252 5.592 -0.013 -0.124 -1.803
0.296 -0.201 -1.624 -0.305 -0.013 0.532 0.133 0.004
-0.511 0.346 -0.306 -1.688 -0.124 0.133 0.550 0.053
0.053 -0.036 -0.013 -0.124 -1.803 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 1184.92687 2136.63665 1301.19408 13.20823 -204.51711 -243.44615
Hartree 1750.13688 2737.73547 2052.77029 -8.82635 -180.14401 -200.44498
E(xc) -215.74962 -215.49490 -215.62701 0.24983 -0.01846 -0.01711
Local -3492.68648 -5443.66278 -3927.35542 -3.47304 386.69655 441.43295
n-local -87.91602 -94.04968 -95.67777 -1.78587 -1.61648 -1.93214
augment 13.56259 15.42177 15.69811 0.42018 0.24722 0.48486
Kinetic 843.82763 859.33784 864.98192 0.10457 -0.68316 3.95040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9539868 -3.1314748 -3.0716681 -0.1024508 -0.0354419 0.0278273
in kB -0.3944009 -0.4180982 -0.4101131 -0.0136787 -0.0047320 0.0037153
external PRESSURE = -0.4075374 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.295E+02 0.502E+02 0.107E+02 0.306E+02 -.524E+02 -.658E-01 -.106E+01 0.215E+01 -.418E-03 -.522E-03 0.391E-03
0.157E+02 -.463E+01 0.144E+03 -.164E+02 0.221E+01 -.142E+03 0.725E+00 0.243E+01 -.208E+01 0.138E-02 0.148E-02 -.290E-03
-.644E+02 -.187E+03 0.852E+02 0.645E+02 0.187E+03 -.853E+02 -.157E+00 -.428E+00 0.136E+00 0.393E-02 0.579E-02 0.443E-02
0.899E+02 0.211E+03 -.713E+02 -.919E+02 -.216E+03 0.751E+02 0.208E+01 0.497E+01 -.375E+01 -.357E-02 -.614E-03 0.774E-03
-.235E+03 0.589E+02 0.245E+02 0.241E+03 -.607E+02 -.269E+02 -.600E+01 0.176E+01 0.242E+01 0.489E-02 0.372E-02 -.310E-02
0.221E+03 -.983E+02 -.336E+02 -.227E+03 0.100E+03 0.328E+02 0.623E+01 -.202E+01 0.771E+00 -.713E-03 0.146E-02 -.321E-02
0.163E+02 0.177E+02 0.818E+02 -.178E+02 -.201E+02 -.867E+02 0.149E+01 0.235E+01 0.487E+01 0.224E-03 0.499E-03 -.176E-03
-.139E+02 -.509E+02 0.615E+02 0.146E+02 0.539E+02 -.664E+02 -.653E+00 -.293E+01 0.483E+01 0.596E-03 0.349E-03 0.208E-02
-.285E+02 -.619E+02 -.327E+02 0.301E+02 0.646E+02 0.375E+02 -.161E+01 -.267E+01 -.478E+01 -.177E-03 -.552E-03 0.234E-03
-.336E+02 0.763E+02 -.162E+02 0.377E+02 -.801E+02 0.170E+02 -.403E+01 0.380E+01 -.757E+00 -.159E-02 -.415E-03 0.288E-03
0.353E+02 0.187E+02 -.706E+02 -.369E+02 -.168E+02 0.757E+02 0.158E+01 -.189E+01 -.503E+01 -.387E-03 -.204E-03 -.202E-03
0.635E+02 0.571E+02 0.218E+02 -.679E+02 -.596E+02 -.242E+02 0.441E+01 0.256E+01 0.241E+01 -.406E-03 0.423E-03 0.111E-02
-.458E+02 0.718E+02 -.881E+01 0.467E+02 -.773E+02 0.961E+01 -.939E+00 0.545E+01 -.808E+00 0.145E-02 0.727E-03 -.785E-04
-.462E+02 -.974E+00 0.662E+02 0.465E+02 0.205E+01 -.717E+02 -.288E+00 -.107E+01 0.547E+01 0.539E-03 0.437E-03 0.222E-03
-.789E+02 -.266E+02 -.295E+02 0.831E+02 0.295E+02 0.320E+02 -.411E+01 -.291E+01 -.255E+01 -.157E-03 0.126E-02 -.123E-02
0.766E+02 0.331E+02 -.139E+02 -.801E+02 -.374E+02 0.143E+02 0.351E+01 0.429E+01 -.412E+00 -.321E-03 0.142E-03 -.260E-03
0.432E+02 -.568E+02 -.523E+02 -.446E+02 0.606E+02 0.562E+02 0.138E+01 -.382E+01 -.395E+01 0.158E-03 0.722E-03 -.108E-02
0.460E+02 -.454E+02 0.509E+02 -.467E+02 0.478E+02 -.559E+02 0.686E+00 -.236E+01 0.500E+01 -.137E-03 -.457E-03 -.321E-03
0.696E+02 0.147E+03 0.209E+03 -.710E+02 -.147E+03 -.243E+03 0.138E+01 -.613E+00 0.341E+02 -.168E-02 -.146E-01 -.653E-03
-.139E+03 -.113E+02 -.210E+03 0.133E+03 0.185E+02 0.244E+03 0.555E+01 -.723E+01 -.334E+02 -.687E-02 -.877E-02 -.414E-02
0.262E+02 -.113E+03 -.231E+03 -.764E+01 0.118E+03 0.261E+03 -.185E+02 -.456E+01 -.299E+02 -.913E-02 0.244E-02 0.521E-03
-----------------------------------------------------------------------------------------------
0.732E+01 0.597E+01 0.253E+02 0.142E-13 -.568E-13 0.000E+00 -.732E+01 -.595E+01 -.253E+02 -.124E-01 -.665E-02 -.470E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24514 10.40123 10.27120 -0.021671 -0.025329 0.006412
6.46516 11.38253 8.70509 -0.006604 0.020140 0.037665
6.96283 12.62863 8.68938 0.000831 -0.032358 -0.003199
5.12491 7.93652 10.61948 0.006636 0.005289 0.000542
8.89678 9.82011 10.52612 -0.002141 -0.000431 -0.013239
3.96174 11.54789 11.17513 -0.002129 0.005300 -0.002815
6.17654 10.92722 7.75141 -0.011712 -0.012353 -0.021359
7.08947 13.19427 7.76195 -0.002794 0.022501 -0.026450
7.27206 13.14052 9.60601 -0.004241 0.002847 0.012445
5.92278 7.19050 10.76741 0.016847 0.013084 -0.003125
4.81579 8.31904 11.60643 -0.002004 0.004191 0.012738
4.26402 7.43926 10.14815 0.005949 0.006844 -0.013003
9.07711 8.74453 10.68437 -0.011921 -0.017071 -0.003193
8.94042 10.03205 9.44421 0.012400 0.001660 -0.002911
9.69789 10.38682 11.02348 0.015939 -0.000407 0.008868
3.27033 10.69210 11.25570 -0.001920 -0.012074 -0.002575
3.69377 12.28934 11.94151 -0.006380 0.000098 0.005353
3.83426 12.00946 10.18088 0.001277 0.014385 -0.005148
5.57018 8.98372 9.75562 -0.013985 -0.022059 -0.009484
7.65178 10.20479 11.10022 0.001345 0.012534 0.025244
5.30885 11.14482 11.40723 0.026278 0.013210 -0.002766
-----------------------------------------------------------------------------------
total drift: -0.007216 0.012104 -0.005304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5333497879 eV
energy without entropy= -116.5451004067 energy(sigma->0) = -116.53726666
d Force = 0.1720991E-03[ 0.121E-03, 0.224E-03] d Energy = 0.1840266E-03-0.119E-04
d Force =-0.3364831E+00[-0.336E+00,-0.337E+00] d Ewald =-0.3364832E+00 0.735E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000184 1 .order -0.000172 -0.000224 -0.000121
(g-gl).g = 0.117E-02 g.g = 0.118E-02 gl.gl = 0.101E-02
g(Force) = 0.118E-02 g(Stress)= 0.000E+00 ortho =-0.228E-04
gamma = 1.15196
trial = 0.19347
opt step = 0.42027 (harmonic = 0.42027) maximal distance =0.00281227
next E = -116.533409 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4007301E-04 (-0.3725934E-02)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4849808 magnetization 0.0000000
free energy = -0.116533388572E+03 energy without entropy= -0.116545140667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3490669E-04 (-0.6686785E-04)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4853117 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
1.1996
free energy = -0.116533423478E+03 energy without entropy= -0.116545173918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2979918E-06 (-0.3268816E-05)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4853117 magnetization 0.0000000
free energy = -0.116533423776E+03 energy without entropy= -0.116545173254E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4311 3 -58.8445 4 -59.5615 5 -59.5183
6 -59.5344 7 -41.9030 8 -42.0646 9 -42.0301 10 -41.8156
11 -41.8698 12 -41.8427 13 -41.7653 14 -41.8167 15 -41.7632
16 -41.7990 17 -41.8022 18 -41.8150 19 -80.3099 20 -80.2437
21 -80.2494
E-fermi : -6.0305 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 -25.4510 1.00000
2 -24.7970 1.00000
3 -24.7626 1.00000
4 -18.7967 1.00000
5 -17.1345 1.00000
6 -16.7002 1.00000
7 -16.4225 1.00000
8 -14.1644 1.00000
9 -12.9195 1.00000
10 -11.8402 1.00000
11 -11.5799 1.00000
12 -11.3978 1.00000
13 -10.8737 1.00000
14 -10.7985 1.00000
15 -10.6743 1.00000
16 -10.4968 1.00000
17 -10.4152 1.00000
18 -10.2388 1.00000
19 -9.6686 1.00000
20 -8.2820 1.00000
21 -7.7285 1.00000
22 -7.5045 1.00000
23 -6.9197 1.00000
24 -6.8016 1.00000
25 -6.7127 1.00001
26 -6.6104 1.00016
27 -6.1987 0.99983
28 -1.6269 -0.00000
29 -0.5356 0.00000
30 -0.1893 0.00000
31 -0.1405 0.00000
32 0.0479 0.00000
33 0.0950 0.00000
34 0.1096 0.00000
35 0.2466 0.00000
36 0.2934 0.00000
37 0.2967 0.00000
38 0.3564 0.00000
39 0.4571 0.00000
40 0.4586 0.00000
41 0.4664 0.00000
42 0.4812 0.00000
43 0.5007 0.00000
44 0.5174 0.00000
45 0.5562 0.00000
46 0.5931 0.00000
47 0.6536 0.00000
48 0.6745 0.00000
49 0.6896 0.00000
50 0.7149 0.00000
51 0.7414 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 -25.4510 1.00000
2 -24.7970 1.00000
3 -24.7626 1.00000
4 -18.7967 1.00000
5 -17.1345 1.00000
6 -16.7002 1.00000
7 -16.4225 1.00000
8 -14.1644 1.00000
9 -12.9195 1.00000
10 -11.8402 1.00000
11 -11.5799 1.00000
12 -11.3978 1.00000
13 -10.8737 1.00000
14 -10.7985 1.00000
15 -10.6743 1.00000
16 -10.4968 1.00000
17 -10.4152 1.00000
18 -10.2388 1.00000
19 -9.6686 1.00000
20 -8.2820 1.00000
21 -7.7285 1.00000
22 -7.5045 1.00000
23 -6.9197 1.00000
24 -6.8016 1.00000
25 -6.7127 1.00001
26 -6.6104 1.00016
27 -6.1987 0.99983
28 -1.6269 -0.00000
29 -0.5356 0.00000
30 -0.1893 0.00000
31 -0.1405 0.00000
32 0.0479 0.00000
33 0.0950 0.00000
34 0.1096 0.00000
35 0.2466 0.00000
36 0.2935 0.00000
37 0.2967 0.00000
38 0.3564 0.00000
39 0.4571 0.00000
40 0.4586 0.00000
41 0.4664 0.00000
42 0.4812 0.00000
43 0.5007 0.00000
44 0.5174 0.00000
45 0.5563 0.00000
46 0.5931 0.00000
47 0.6536 0.00000
48 0.6746 0.00000
49 0.6896 0.00000
50 0.7149 0.00000
51 0.7414 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 -0.004 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 -0.001
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 15.165
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 -0.001
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 15.165
total augmentation occupancy for first ion, spin component: 1
11.582 -5.972 -0.691 1.217 -0.125 0.295 -0.513 0.056
-5.972 3.267 0.507 -0.896 0.091 -0.200 0.347 -0.038
-0.691 0.507 5.189 0.604 0.036 -1.624 -0.307 -0.012
1.217 -0.896 0.604 5.393 0.247 -0.306 -1.689 -0.122
-0.125 0.091 0.036 0.247 5.593 -0.012 -0.122 -1.803
0.295 -0.200 -1.624 -0.306 -0.012 0.532 0.134 0.003
-0.513 0.347 -0.307 -1.689 -0.122 0.134 0.551 0.052
0.056 -0.038 -0.012 -0.122 -1.803 0.003 0.052 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 1184.72629 2136.86159 1301.56254 12.79978 -204.45612 -243.55213
Hartree 1750.00130 2737.78011 2053.21400 -9.14298 -180.12323 -200.35785
E(xc) -215.75674 -215.50121 -215.63440 0.24986 -0.01878 -0.01678
Local -3492.35806 -5443.86644 -3928.20222 -2.73930 386.61918 441.42295
n-local -87.92796 -94.06195 -95.68479 -1.79343 -1.61040 -1.93918
augment 13.56358 15.42021 15.69909 0.42137 0.24663 0.48542
Kinetic 843.87578 859.36489 865.03482 0.12263 -0.68150 3.94874
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9316530 -3.0586462 -3.0668236 -0.0820579 -0.0242027 -0.0088295
in kB -0.3914190 -0.4083745 -0.4094663 -0.0109559 -0.0032314 -0.0011789
external PRESSURE = -0.4030866 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.296E+02 0.502E+02 0.108E+02 0.307E+02 -.524E+02 -.344E-01 -.108E+01 0.212E+01 -.127E-02 -.579E-04 0.110E-02
0.158E+02 -.448E+01 0.144E+03 -.165E+02 0.203E+01 -.142E+03 0.711E+00 0.241E+01 -.209E+01 0.101E-02 0.116E-02 0.115E-02
-.644E+02 -.187E+03 0.853E+02 0.645E+02 0.187E+03 -.854E+02 -.152E+00 -.420E+00 0.133E+00 0.460E-02 0.657E-02 0.705E-02
0.898E+02 0.212E+03 -.712E+02 -.919E+02 -.216E+03 0.750E+02 0.208E+01 0.497E+01 -.375E+01 -.613E-02 -.111E-02 0.158E-02
-.235E+03 0.591E+02 0.246E+02 0.241E+03 -.609E+02 -.270E+02 -.600E+01 0.177E+01 0.242E+01 0.512E-02 0.552E-02 -.411E-02
0.221E+03 -.982E+02 -.336E+02 -.227E+03 0.100E+03 0.329E+02 0.624E+01 -.202E+01 0.769E+00 -.153E-02 0.193E-02 -.442E-02
0.163E+02 0.178E+02 0.818E+02 -.177E+02 -.201E+02 -.866E+02 0.148E+01 0.235E+01 0.485E+01 0.214E-04 0.367E-03 -.231E-03
-.139E+02 -.509E+02 0.616E+02 0.145E+02 0.538E+02 -.664E+02 -.652E+00 -.292E+01 0.483E+01 0.744E-03 0.677E-03 0.230E-02
-.285E+02 -.619E+02 -.327E+02 0.301E+02 0.646E+02 0.375E+02 -.161E+01 -.267E+01 -.478E+01 -.277E-03 -.623E-03 0.657E-03
-.337E+02 0.763E+02 -.162E+02 0.377E+02 -.801E+02 0.170E+02 -.403E+01 0.379E+01 -.760E+00 -.225E-02 -.520E-03 0.424E-03
0.353E+02 0.187E+02 -.706E+02 -.369E+02 -.168E+02 0.757E+02 0.158E+01 -.188E+01 -.503E+01 -.783E-03 -.252E-03 -.256E-03
0.635E+02 0.571E+02 0.218E+02 -.679E+02 -.597E+02 -.243E+02 0.441E+01 0.256E+01 0.241E+01 -.616E-03 0.641E-03 0.153E-02
-.457E+02 0.719E+02 -.877E+01 0.467E+02 -.773E+02 0.956E+01 -.932E+00 0.545E+01 -.804E+00 0.166E-02 0.874E-03 -.147E-03
-.462E+02 -.101E+01 0.662E+02 0.465E+02 0.209E+01 -.717E+02 -.292E+00 -.108E+01 0.546E+01 0.577E-03 0.619E-03 0.316E-03
-.790E+02 -.265E+02 -.295E+02 0.831E+02 0.294E+02 0.321E+02 -.411E+01 -.290E+01 -.255E+01 -.280E-03 0.165E-02 -.157E-02
0.766E+02 0.332E+02 -.138E+02 -.801E+02 -.375E+02 0.142E+02 0.351E+01 0.429E+01 -.408E+00 -.465E-03 0.209E-03 -.398E-03
0.432E+02 -.568E+02 -.523E+02 -.446E+02 0.606E+02 0.563E+02 0.138E+01 -.381E+01 -.395E+01 0.888E-04 0.855E-03 -.142E-02
0.460E+02 -.455E+02 0.509E+02 -.467E+02 0.478E+02 -.559E+02 0.684E+00 -.236E+01 0.500E+01 -.308E-03 -.641E-03 -.233E-03
0.697E+02 0.147E+03 0.209E+03 -.711E+02 -.147E+03 -.243E+03 0.139E+01 -.649E+00 0.341E+02 -.460E-02 -.208E-01 -.141E-02
-.139E+03 -.116E+02 -.210E+03 0.133E+03 0.189E+02 0.244E+03 0.556E+01 -.727E+01 -.334E+02 -.956E-02 -.113E-01 -.443E-02
0.262E+02 -.113E+03 -.231E+03 -.776E+01 0.118E+03 0.261E+03 -.185E+02 -.456E+01 -.299E+02 -.125E-01 0.325E-02 0.462E-04
-----------------------------------------------------------------------------------------------
0.725E+01 0.606E+01 0.254E+02 -.568E-13 -.142E-13 0.114E-12 -.723E+01 -.604E+01 -.254E+02 -.267E-01 -.110E-01 -.248E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24514 10.40232 10.27169 -0.007523 -0.036328 -0.005889
6.46519 11.38338 8.70507 -0.034489 -0.043899 0.017971
6.96230 12.62863 8.68826 0.014910 0.002223 -0.013513
5.12567 7.93702 10.61893 0.012935 -0.003880 0.003117
8.89609 9.81954 10.52673 0.015966 -0.004962 -0.022594
3.96160 11.54785 11.17586 0.009101 0.012392 -0.004720
6.17617 10.92634 7.75127 -0.004523 0.001263 0.003748
7.08869 13.19351 7.76057 -0.001933 0.026551 -0.031710
7.27192 13.14087 9.60392 0.000067 0.012852 0.027520
5.92430 7.19163 10.76734 0.013159 0.015625 -0.005684
4.81593 8.31855 11.60585 -0.004901 0.007957 0.018681
4.26539 7.43898 10.14726 0.006929 0.007045 -0.013565
9.07504 8.74345 10.68417 -0.012135 -0.013755 -0.004463
8.94052 10.03232 9.44477 0.012487 -0.000160 0.002909
9.69807 10.38472 11.02472 0.014571 -0.002634 0.006730
3.27065 10.69198 11.25540 -0.006064 -0.019541 -0.002499
3.69323 12.28833 11.94300 -0.004807 0.000368 0.005759
3.83437 12.01058 10.18208 0.000309 0.013622 -0.003821
5.57022 8.98479 9.75592 -0.010340 -0.017233 -0.014608
7.65216 10.20556 11.10061 -0.021823 0.017454 0.027708
5.30915 11.14498 11.40754 0.008104 0.025040 0.008924
-----------------------------------------------------------------------------------
total drift: -0.005055 0.009802 -0.006875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5334237764 eV
energy without entropy= -116.5451732542 energy(sigma->0) = -116.53734027
d Force = 0.7276231E-04[ 0.410E-05, 0.141E-03] d Energy = 0.7398847E-04-0.123E-05
d Force =-0.3928162E+00[-0.392E+00,-0.394E+00] d Ewald =-0.3928163E+00 0.114E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1459228E-03 (-0.1509427E-02)
number of electron 54.0000011 magnetization 0.0000000
augmentation part 2.4848151 magnetization 0.0000000
free energy = -0.116533569401E+03 energy without entropy= -0.116545318344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1534383E-04 (-0.2717578E-04)
number of electron 54.0000011 magnetization 0.0000000
augmentation part 2.4849984 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
1.1840
free energy = -0.116533584745E+03 energy without entropy= -0.116545334308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1768940E-06 (-0.1027842E-05)
number of electron 54.0000011 magnetization 0.0000000
augmentation part 2.4849984 magnetization 0.0000000
free energy = -0.116533584922E+03 energy without entropy= -0.116545334302E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4302 3 -58.8454 4 -59.5622 5 -59.5184
6 -59.5351 7 -41.8991 8 -42.0627 9 -42.0295 10 -41.8161
11 -41.8688 12 -41.8418 13 -41.7629 14 -41.8186 15 -41.7610
16 -41.7981 17 -41.8028 18 -41.8164 19 -80.3113 20 -80.2431
21 -80.2494
E-fermi : -6.0310 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 -25.4511 1.00000
2 -24.7972 1.00000
3 -24.7622 1.00000
4 -18.7948 1.00000
5 -17.1340 1.00000
6 -16.7001 1.00000
7 -16.4220 1.00000
8 -14.1636 1.00000
9 -12.9186 1.00000
10 -11.8411 1.00000
11 -11.5789 1.00000
12 -11.3965 1.00000
13 -10.8736 1.00000
14 -10.7989 1.00000
15 -10.6734 1.00000
16 -10.4965 1.00000
17 -10.4152 1.00000
18 -10.2372 1.00000
19 -9.6663 1.00000
20 -8.2828 1.00000
21 -7.7286 1.00000
22 -7.5053 1.00000
23 -6.9189 1.00000
24 -6.8025 1.00000
25 -6.7130 1.00001
26 -6.6110 1.00016
27 -6.1992 0.99983
28 -1.6276 -0.00000
29 -0.5352 0.00000
30 -0.1886 0.00000
31 -0.1396 0.00000
32 0.0475 0.00000
33 0.0965 0.00000
34 0.1095 0.00000
35 0.2466 0.00000
36 0.2908 0.00000
37 0.2957 0.00000
38 0.3567 0.00000
39 0.4551 0.00000
40 0.4590 0.00000
41 0.4651 0.00000
42 0.4801 0.00000
43 0.4997 0.00000
44 0.5186 0.00000
45 0.5536 0.00000
46 0.5924 0.00000
47 0.6518 0.00000
48 0.6713 0.00000
49 0.6888 0.00000
50 0.7138 0.00000
51 0.7391 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 -25.4511 1.00000
2 -24.7972 1.00000
3 -24.7622 1.00000
4 -18.7948 1.00000
5 -17.1340 1.00000
6 -16.7001 1.00000
7 -16.4220 1.00000
8 -14.1636 1.00000
9 -12.9186 1.00000
10 -11.8411 1.00000
11 -11.5789 1.00000
12 -11.3965 1.00000
13 -10.8736 1.00000
14 -10.7989 1.00000
15 -10.6734 1.00000
16 -10.4965 1.00000
17 -10.4152 1.00000
18 -10.2372 1.00000
19 -9.6663 1.00000
20 -8.2828 1.00000
21 -7.7286 1.00000
22 -7.5053 1.00000
23 -6.9189 1.00000
24 -6.8025 1.00000
25 -6.7130 1.00001
26 -6.6110 1.00016
27 -6.1992 0.99983
28 -1.6276 -0.00000
29 -0.5352 0.00000
30 -0.1886 0.00000
31 -0.1396 0.00000
32 0.0475 0.00000
33 0.0965 0.00000
34 0.1096 0.00000
35 0.2466 0.00000
36 0.2908 0.00000
37 0.2957 0.00000
38 0.3567 0.00000
39 0.4551 0.00000
40 0.4591 0.00000
41 0.4651 0.00000
42 0.4802 0.00000
43 0.4997 0.00000
44 0.5186 0.00000
45 0.5537 0.00000
46 0.5924 0.00000
47 0.6518 0.00000
48 0.6714 0.00000
49 0.6888 0.00000
50 0.7138 0.00000
51 0.7391 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 -0.004 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 -0.001
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 15.165
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 -0.001
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 15.165
total augmentation occupancy for first ion, spin component: 1
11.581 -5.972 -0.690 1.216 -0.128 0.295 -0.513 0.057
-5.972 3.267 0.507 -0.896 0.093 -0.200 0.347 -0.038
-0.690 0.507 5.191 0.606 0.037 -1.624 -0.308 -0.012
1.216 -0.896 0.606 5.394 0.247 -0.307 -1.689 -0.122
-0.128 0.093 0.037 0.247 5.591 -0.012 -0.122 -1.802
0.295 -0.200 -1.624 -0.307 -0.012 0.532 0.134 0.003
-0.513 0.347 -0.308 -1.689 -0.122 0.134 0.551 0.052
0.057 -0.038 -0.012 -0.122 -1.802 0.003 0.052 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 1184.23654 2136.81613 1301.98372 12.58899 -204.36277 -243.44108
Hartree 1749.68765 2737.68740 2053.49959 -9.31795 -180.01778 -200.25429
E(xc) -215.75253 -215.49637 -215.62933 0.24991 -0.01903 -0.01677
Local -3491.58421 -5443.72585 -3928.90551 -2.36220 386.41141 441.20334
n-local -87.91931 -94.04590 -95.66583 -1.79473 -1.60607 -1.93771
augment 13.56432 15.41884 15.69747 0.42184 0.24550 0.48481
Kinetic 843.86620 859.33057 864.98178 0.12732 -0.68181 3.94301
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9571981 -3.0710503 -3.0939608 -0.0868278 -0.0305505 -0.0186927
in kB -0.3948297 -0.4100306 -0.4130895 -0.0115928 -0.0040789 -0.0024957
external PRESSURE = -0.4059832 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.296E+02 0.502E+02 0.108E+02 0.307E+02 -.524E+02 -.278E-01 -.108E+01 0.212E+01 -.119E-02 -.174E-02 -.140E-02
0.158E+02 -.452E+01 0.144E+03 -.165E+02 0.207E+01 -.142E+03 0.716E+00 0.241E+01 -.210E+01 0.189E-02 0.209E-03 -.193E-04
-.644E+02 -.187E+03 0.854E+02 0.645E+02 0.187E+03 -.855E+02 -.156E+00 -.419E+00 0.136E+00 0.792E-03 -.144E-02 0.350E-02
0.898E+02 0.212E+03 -.712E+02 -.919E+02 -.217E+03 0.750E+02 0.208E+01 0.498E+01 -.374E+01 -.445E-02 -.307E-03 0.148E-02
-.235E+03 0.592E+02 0.246E+02 0.241E+03 -.610E+02 -.270E+02 -.599E+01 0.177E+01 0.242E+01 0.249E-02 0.223E-02 -.237E-02
0.221E+03 -.982E+02 -.337E+02 -.227E+03 0.100E+03 0.329E+02 0.623E+01 -.202E+01 0.770E+00 -.254E-02 -.950E-03 -.330E-02
0.162E+02 0.178E+02 0.817E+02 -.177E+02 -.201E+02 -.866E+02 0.148E+01 0.235E+01 0.485E+01 0.379E-03 0.241E-03 0.327E-03
-.139E+02 -.509E+02 0.616E+02 0.145E+02 0.538E+02 -.664E+02 -.650E+00 -.292E+01 0.483E+01 0.357E-03 0.186E-03 0.107E-02
-.285E+02 -.619E+02 -.327E+02 0.301E+02 0.646E+02 0.375E+02 -.161E+01 -.267E+01 -.478E+01 -.167E-03 -.509E-03 0.471E-03
-.337E+02 0.763E+02 -.163E+02 0.378E+02 -.801E+02 0.170E+02 -.403E+01 0.379E+01 -.761E+00 -.123E-02 -.485E-03 0.171E-03
0.353E+02 0.187E+02 -.706E+02 -.369E+02 -.168E+02 0.757E+02 0.158E+01 -.188E+01 -.503E+01 -.429E-03 -.185E-03 -.539E-03
0.635E+02 0.571E+02 0.219E+02 -.679E+02 -.597E+02 -.243E+02 0.440E+01 0.256E+01 0.241E+01 -.425E-03 0.396E-03 0.917E-03
-.457E+02 0.719E+02 -.875E+01 0.466E+02 -.773E+02 0.954E+01 -.925E+00 0.545E+01 -.802E+00 0.985E-03 0.571E-03 -.214E-03
-.462E+02 -.103E+01 0.662E+02 0.465E+02 0.212E+01 -.717E+02 -.295E+00 -.108E+01 0.546E+01 0.930E-04 0.116E-03 -.415E-04
-.790E+02 -.264E+02 -.295E+02 0.831E+02 0.293E+02 0.321E+02 -.411E+01 -.289E+01 -.256E+01 -.268E-03 0.658E-03 -.114E-02
0.766E+02 0.332E+02 -.138E+02 -.801E+02 -.375E+02 0.142E+02 0.351E+01 0.429E+01 -.405E+00 -.653E-04 0.274E-03 -.353E-03
0.432E+02 -.567E+02 -.524E+02 -.446E+02 0.605E+02 0.563E+02 0.138E+01 -.381E+01 -.395E+01 -.163E-03 0.328E-03 -.901E-03
0.460E+02 -.455E+02 0.509E+02 -.467E+02 0.479E+02 -.559E+02 0.684E+00 -.237E+01 0.499E+01 -.316E-03 -.790E-03 -.219E-03
0.697E+02 0.147E+03 0.209E+03 -.711E+02 -.146E+03 -.243E+03 0.140E+01 -.668E+00 0.341E+02 0.994E-03 -.791E-02 0.430E-03
-.139E+03 -.117E+02 -.211E+03 0.133E+03 0.190E+02 0.244E+03 0.554E+01 -.731E+01 -.334E+02 0.684E-03 -.134E-01 -.132E-01
0.262E+02 -.113E+03 -.231E+03 -.776E+01 0.118E+03 0.261E+03 -.185E+02 -.458E+01 -.299E+02 -.874E-02 -.737E-02 -.561E-02
-----------------------------------------------------------------------------------------------
0.724E+01 0.614E+01 0.254E+02 0.568E-13 0.142E-13 -.114E-12 -.724E+01 -.610E+01 -.254E+02 -.113E-01 -.299E-01 -.209E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24505 10.40253 10.27191 -0.001559 -0.033823 -0.003917
6.46482 11.38335 8.70527 -0.032156 -0.039838 0.001152
6.96217 12.62866 8.68747 0.012104 0.000913 -0.012000
5.12626 7.93727 10.61866 0.004913 -0.007839 0.007783
8.89587 9.81915 10.52682 0.016869 -0.004744 -0.008520
3.96162 11.54796 11.17622 0.008218 0.008816 -0.002483
6.17591 10.92586 7.75123 -0.003040 0.005025 0.013994
7.08822 13.19339 7.75941 -0.002306 0.021697 -0.026389
7.27184 13.14122 9.60304 -0.000168 0.012573 0.023933
5.92532 7.19246 10.76724 0.013305 0.013677 -0.006002
4.81595 8.31836 11.60573 -0.003817 0.007005 0.014742
4.26626 7.43890 10.14660 0.009829 0.006470 -0.010931
9.07372 8.74268 10.68400 -0.012428 -0.008870 -0.006233
8.94072 10.03247 9.44512 0.011133 0.000531 -0.000239
9.69834 10.38349 11.02550 0.009803 -0.007099 0.002564
3.27077 10.69169 11.25521 -0.001793 -0.014996 -0.003765
3.69287 12.28776 11.94392 -0.003866 0.000043 0.004811
3.83443 12.01137 10.18273 0.000307 0.012665 -0.002693
5.57013 8.98520 9.75593 -0.008022 -0.014124 -0.015774
7.65212 10.20620 11.10116 -0.018045 0.015224 0.020242
5.30942 11.14536 11.40783 0.000719 0.026693 0.009725
-----------------------------------------------------------------------------------
total drift: -0.004196 0.012252 -0.005320
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5335849219 eV
energy without entropy= -116.5453343017 energy(sigma->0) = -116.53750138
d Force = 0.1592265E-03[ 0.146E-03, 0.172E-03] d Energy = 0.1611455E-03-0.192E-05
d Force = 0.1140396E+00[ 0.114E+00, 0.114E+00] d Ewald = 0.1140396E+00-0.627E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000161 1 .order -0.000159 -0.000172 -0.000146
(g-gl).g = 0.643E-03 g.g = 0.711E-03 gl.gl = 0.118E-02
g(Force) = 0.711E-03 g(Stress)= 0.000E+00 ortho = 0.181E-04
gamma = 0.54410
trial = 0.23883
opt step = 0.95532 (harmonic = 1.57887) maximal distance =0.00408465
next E = -116.533993 (d E = -0.00057)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1389333E-03 (-0.1374580E-01)
number of electron 54.0000007 magnetization -0.0000000
augmentation part 2.4838945 magnetization 0.0000000
free energy = -0.116533723678E+03 energy without entropy= -0.116545471442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1612816E-03 (-0.2538293E-03)
number of electron 54.0000007 magnetization -0.0000000
augmentation part 2.4844562 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1118
1.1118
free energy = -0.116533884960E+03 energy without entropy= -0.116545635060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7337099E-05 (-0.8027167E-05)
number of electron 54.0000007 magnetization -0.0000000
augmentation part 2.4844562 magnetization 0.0000000
free energy = -0.116533877623E+03 energy without entropy= -0.116545627496E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4301 3 -58.8466 4 -59.5623 5 -59.5190
6 -59.5367 7 -41.8882 8 -42.0617 9 -42.0234 10 -41.8185
11 -41.8634 12 -41.8367 13 -41.7612 14 -41.8230 15 -41.7537
16 -41.7936 17 -41.8043 18 -41.8156 19 -80.3160 20 -80.2416
21 -80.2500
E-fermi : -6.0326 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 -24.7992 1.00000
3 -24.7598 1.00000
4 -18.7903 1.00000
5 -17.1322 1.00000
6 -16.6994 1.00000
7 -16.4201 1.00000
8 -14.1609 1.00000
9 -12.9157 1.00000
10 -11.8438 1.00000
11 -11.5758 1.00000
12 -11.3928 1.00000
13 -10.8728 1.00000
14 -10.7999 1.00000
15 -10.6706 1.00000
16 -10.4956 1.00000
17 -10.4143 1.00000
18 -10.2321 1.00000
19 -9.6601 1.00000
20 -8.2855 1.00000
21 -7.7287 1.00000
22 -7.5078 1.00000
23 -6.9167 1.00000
24 -6.8053 1.00000
25 -6.7137 1.00001
26 -6.6124 1.00016
27 -6.2008 0.99983
28 -1.6295 -0.00000
29 -0.5348 0.00000
30 -0.1871 0.00000
31 -0.1396 0.00000
32 0.0471 0.00000
33 0.1004 0.00000
34 0.1093 0.00000
35 0.2467 0.00000
36 0.2904 0.00000
37 0.2945 0.00000
38 0.3580 0.00000
39 0.4566 0.00000
40 0.4630 0.00000
41 0.4654 0.00000
42 0.4802 0.00000
43 0.5002 0.00000
44 0.5212 0.00000
45 0.5505 0.00000
46 0.5914 0.00000
47 0.6491 0.00000
48 0.6662 0.00000
49 0.6890 0.00000
50 0.7154 0.00000
51 0.7386 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 -25.4518 1.00000
2 -24.7992 1.00000
3 -24.7598 1.00000
4 -18.7903 1.00000
5 -17.1322 1.00000
6 -16.6994 1.00000
7 -16.4201 1.00000
8 -14.1609 1.00000
9 -12.9157 1.00000
10 -11.8438 1.00000
11 -11.5758 1.00000
12 -11.3928 1.00000
13 -10.8728 1.00000
14 -10.7999 1.00000
15 -10.6706 1.00000
16 -10.4956 1.00000
17 -10.4143 1.00000
18 -10.2321 1.00000
19 -9.6601 1.00000
20 -8.2855 1.00000
21 -7.7287 1.00000
22 -7.5078 1.00000
23 -6.9167 1.00000
24 -6.8053 1.00000
25 -6.7137 1.00001
26 -6.6124 1.00016
27 -6.2008 0.99983
28 -1.6295 -0.00000
29 -0.5348 0.00000
30 -0.1870 0.00000
31 -0.1396 0.00000
32 0.0471 0.00000
33 0.1004 0.00000
34 0.1094 0.00000
35 0.2467 0.00000
36 0.2904 0.00000
37 0.2946 0.00000
38 0.3580 0.00000
39 0.4566 0.00000
40 0.4630 0.00000
41 0.4655 0.00000
42 0.4802 0.00000
43 0.5002 0.00000
44 0.5213 0.00000
45 0.5506 0.00000
46 0.5914 0.00000
47 0.6491 0.00000
48 0.6663 0.00000
49 0.6891 0.00000
50 0.7155 0.00000
51 0.7387 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
19.638 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 -0.001
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 38.251 -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 -0.001
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
11.584 -5.973 -0.688 1.214 -0.135 0.294 -0.512 0.059
-5.973 3.268 0.506 -0.894 0.097 -0.200 0.346 -0.040
-0.688 0.506 5.194 0.610 0.040 -1.626 -0.309 -0.013
1.214 -0.894 0.610 5.399 0.246 -0.309 -1.691 -0.122
-0.135 0.097 0.040 0.246 5.587 -0.013 -0.122 -1.801
0.294 -0.200 -1.626 -0.309 -0.013 0.533 0.135 0.004
-0.512 0.346 -0.309 -1.691 -0.122 0.135 0.551 0.052
0.059 -0.040 -0.013 -0.122 -1.801 0.004 0.052 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 1182.76509 2136.67867 1303.24544 11.95762 -204.08199 -243.10625
Hartree 1748.75676 2737.40937 2054.39708 -9.86550 -179.69610 -199.93907
E(xc) -215.73954 -215.48203 -215.61405 0.24969 -0.01988 -0.01658
Local -3489.26367 -5443.29609 -3931.04898 -1.20967 385.77898 440.54058
n-local -87.89504 -93.99356 -95.61507 -1.79766 -1.59357 -1.93468
augment 13.56738 15.41554 15.69365 0.42347 0.24202 0.48329
Kinetic 843.84390 859.22622 864.83812 0.14364 -0.68489 3.92877
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0209729 -3.0977279 -3.1596658 -0.0984153 -0.0554389 -0.0439504
in kB -0.4033445 -0.4135925 -0.4218621 -0.0131399 -0.0074019 -0.0058680
external PRESSURE = -0.4129330 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.296E+02 0.502E+02 0.109E+02 0.307E+02 -.523E+02 -.219E-02 -.108E+01 0.212E+01 -.140E-02 -.611E-02 -.517E-02
0.159E+02 -.464E+01 0.144E+03 -.166E+02 0.221E+01 -.142E+03 0.730E+00 0.241E+01 -.214E+01 0.712E-02 -.188E-02 -.139E-02
-.644E+02 -.187E+03 0.857E+02 0.646E+02 0.187E+03 -.859E+02 -.165E+00 -.417E+00 0.140E+00 0.468E-02 -.416E-02 0.102E-01
0.897E+02 0.212E+03 -.713E+02 -.918E+02 -.217E+03 0.750E+02 0.206E+01 0.499E+01 -.374E+01 -.138E-01 -.273E-02 0.447E-02
-.234E+03 0.594E+02 0.246E+02 0.240E+03 -.612E+02 -.270E+02 -.597E+01 0.178E+01 0.245E+01 0.105E-01 0.720E-02 -.894E-02
0.221E+03 -.981E+02 -.337E+02 -.227E+03 0.100E+03 0.329E+02 0.623E+01 -.202E+01 0.776E+00 -.610E-02 -.295E-02 -.111E-01
0.162E+02 0.178E+02 0.817E+02 -.177E+02 -.201E+02 -.865E+02 0.147E+01 0.235E+01 0.483E+01 0.145E-02 0.421E-03 0.764E-03
-.138E+02 -.508E+02 0.616E+02 0.144E+02 0.537E+02 -.664E+02 -.643E+00 -.291E+01 0.483E+01 0.145E-02 0.678E-03 0.283E-02
-.285E+02 -.619E+02 -.326E+02 0.301E+02 0.646E+02 0.374E+02 -.161E+01 -.267E+01 -.478E+01 0.520E-04 -.148E-02 0.146E-02
-.338E+02 0.762E+02 -.163E+02 0.379E+02 -.800E+02 0.170E+02 -.404E+01 0.378E+01 -.764E+00 -.383E-02 -.159E-02 0.454E-03
0.354E+02 0.188E+02 -.706E+02 -.370E+02 -.169E+02 0.756E+02 0.159E+01 -.187E+01 -.502E+01 -.119E-02 -.118E-02 -.200E-02
0.634E+02 0.572E+02 0.219E+02 -.678E+02 -.598E+02 -.244E+02 0.440E+01 0.256E+01 0.242E+01 -.964E-03 0.106E-02 0.298E-02
-.455E+02 0.719E+02 -.868E+01 0.464E+02 -.774E+02 0.947E+01 -.907E+00 0.544E+01 -.798E+00 0.344E-02 0.187E-02 -.999E-03
-.463E+02 -.112E+01 0.662E+02 0.466E+02 0.221E+01 -.717E+02 -.302E+00 -.109E+01 0.547E+01 0.792E-03 0.286E-03 -.407E-05
-.790E+02 -.262E+02 -.296E+02 0.831E+02 0.291E+02 0.321E+02 -.411E+01 -.287E+01 -.256E+01 -.574E-03 0.180E-02 -.394E-02
0.765E+02 0.332E+02 -.137E+02 -.800E+02 -.375E+02 0.141E+02 0.350E+01 0.429E+01 -.396E+00 -.162E-03 0.478E-03 -.129E-02
0.433E+02 -.566E+02 -.525E+02 -.447E+02 0.604E+02 0.564E+02 0.139E+01 -.380E+01 -.396E+01 -.295E-03 0.116E-02 -.268E-02
0.460E+02 -.456E+02 0.508E+02 -.466E+02 0.480E+02 -.558E+02 0.683E+00 -.238E+01 0.499E+01 -.741E-03 -.243E-02 -.949E-03
0.699E+02 0.147E+03 0.209E+03 -.714E+02 -.146E+03 -.243E+03 0.146E+01 -.712E+00 0.341E+02 0.476E-02 -.289E-01 -.517E-03
-.139E+03 -.122E+02 -.211E+03 0.134E+03 0.196E+02 0.244E+03 0.548E+01 -.741E+01 -.334E+02 0.385E-02 -.449E-01 -.431E-01
0.263E+02 -.114E+03 -.231E+03 -.779E+01 0.118E+03 0.261E+03 -.185E+02 -.463E+01 -.299E+02 -.264E-01 -.232E-01 -.179E-01
-----------------------------------------------------------------------------------------------
0.725E+01 0.638E+01 0.254E+02 0.568E-13 -.284E-13 0.114E-12 -.724E+01 -.627E+01 -.254E+02 -.173E-01 -.107E+00 -.768E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24477 10.40315 10.27256 0.015289 -0.023521 0.003074
6.46369 11.38328 8.70587 -0.023941 -0.026032 -0.048227
6.96176 12.62875 8.68509 0.003201 -0.007740 -0.006868
5.12802 7.93800 10.61783 -0.018079 -0.018045 0.022701
8.89522 9.81800 10.52708 0.017804 -0.004965 0.035290
3.96170 11.54831 11.17730 0.003594 -0.005955 0.004688
6.17512 10.92440 7.75110 0.001534 0.016617 0.045472
7.08682 13.19301 7.75594 -0.003045 0.007863 -0.010153
7.27159 13.14227 9.60040 -0.000363 0.012773 0.015025
5.92838 7.19494 10.76692 0.015060 0.007468 -0.006355
4.81602 8.31780 11.60537 -0.000426 0.005236 0.004185
4.26887 7.43865 10.14459 0.017429 0.004292 -0.003059
9.06975 8.74036 10.68350 -0.013190 0.006869 -0.010941
8.94132 10.03292 9.44618 0.007146 0.003014 -0.010540
9.69914 10.37979 11.02786 -0.004243 -0.019370 -0.009308
3.27111 10.69082 11.25461 0.011828 -0.000521 -0.007131
3.69178 12.28604 11.94669 -0.000966 -0.000335 0.002655
3.83463 12.01376 10.18466 0.000049 0.010751 0.000244
5.56985 8.98645 9.75595 0.001027 -0.002915 -0.022046
7.65201 10.20813 11.10279 -0.005408 0.004334 -0.007346
5.31022 11.14650 11.40868 -0.024302 0.030183 0.008641
-----------------------------------------------------------------------------------
total drift: -0.006364 0.007680 -0.011044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5338776228 eV
energy without entropy= -116.5456274961 energy(sigma->0) = -116.53779425
d Force = 0.3063859E-03[ 0.174E-03, 0.439E-03] d Energy = 0.2927009E-03 0.137E-04
d Force = 0.3471939E+00[ 0.351E+00, 0.343E+00] d Ewald = 0.3471956E+00-0.170E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8291495E-03 (-0.5477430E-01)
number of electron 53.9999998 magnetization -0.0000000
augmentation part 2.4820260 magnetization 0.0000000
free energy = -0.116533055810E+03 energy without entropy= -0.116544802070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6340305E-03 (-0.1008988E-02)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4832283 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
1.1153
free energy = -0.116533689841E+03 energy without entropy= -0.116545441100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2660981E-04 (-0.3292045E-04)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4830066 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
0.9494 2.3581
free energy = -0.116533663231E+03 energy without entropy= -0.116545414226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4038439E-04 (-0.2213727E-04)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4825413 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
2.3862 0.9340 0.9340
free energy = -0.116533703615E+03 energy without entropy= -0.116545453739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4631479E-06 (-0.4558711E-05)
number of electron 53.9999999 magnetization -0.0000000
augmentation part 2.4825413 magnetization 0.0000000
free energy = -0.116533704079E+03 energy without entropy= -0.116545454370E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4326 3 -58.8501 4 -59.5673 5 -59.5247
6 -59.5411 7 -41.8676 8 -42.0520 9 -42.0200 10 -41.8215
11 -41.8592 12 -41.8352 13 -41.7545 14 -41.8385 15 -41.7472
16 -41.7861 17 -41.8031 18 -41.8189 19 -80.3280 20 -80.2339
21 -80.2474
E-fermi : -6.0350 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 -25.4533 1.00000
2 -24.8071 1.00000
3 -24.7502 1.00000
4 -18.7816 1.00000
5 -17.1292 1.00000
6 -16.7007 1.00000
7 -16.4169 1.00000
8 -14.1563 1.00000
9 -12.9109 1.00000
10 -11.8505 1.00000
11 -11.5693 1.00000
12 -11.3855 1.00000
13 -10.8728 1.00000
14 -10.8040 1.00000
15 -10.6650 1.00000
16 -10.4954 1.00000
17 -10.4138 1.00000
18 -10.2209 1.00000
19 -9.6488 1.00000
20 -8.2903 1.00000
21 -7.7304 1.00000
22 -7.5125 1.00000
23 -6.9123 1.00000
24 -6.8100 1.00000
25 -6.7152 1.00001
26 -6.6148 1.00016
27 -6.2032 0.99983
28 -1.6336 -0.00000
29 -0.5364 0.00000
30 -0.1879 0.00000
31 -0.1414 0.00000
32 0.0448 0.00000
33 0.1041 0.00000
34 0.1094 0.00000
35 0.2459 0.00000
36 0.2897 0.00000
37 0.2921 0.00000
38 0.3589 0.00000
39 0.4585 0.00000
40 0.4652 0.00000
41 0.4680 0.00000
42 0.4789 0.00000
43 0.5001 0.00000
44 0.5220 0.00000
45 0.5480 0.00000
46 0.5913 0.00000
47 0.6424 0.00000
48 0.6608 0.00000
49 0.6894 0.00000
50 0.7172 0.00000
51 0.7406 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 -25.4533 1.00000
2 -24.8071 1.00000
3 -24.7502 1.00000
4 -18.7816 1.00000
5 -17.1292 1.00000
6 -16.7007 1.00000
7 -16.4169 1.00000
8 -14.1563 1.00000
9 -12.9109 1.00000
10 -11.8505 1.00000
11 -11.5693 1.00000
12 -11.3855 1.00000
13 -10.8728 1.00000
14 -10.8040 1.00000
15 -10.6650 1.00000
16 -10.4954 1.00000
17 -10.4138 1.00000
18 -10.2209 1.00000
19 -9.6488 1.00000
20 -8.2903 1.00000
21 -7.7304 1.00000
22 -7.5125 1.00000
23 -6.9123 1.00000
24 -6.8100 1.00000
25 -6.7152 1.00001
26 -6.6148 1.00016
27 -6.2032 0.99983
28 -1.6336 -0.00000
29 -0.5364 0.00000
30 -0.1879 0.00000
31 -0.1414 0.00000
32 0.0449 0.00000
33 0.1041 0.00000
34 0.1095 0.00000
35 0.2459 0.00000
36 0.2897 0.00000
37 0.2922 0.00000
38 0.3589 0.00000
39 0.4586 0.00000
40 0.4653 0.00000
41 0.4681 0.00000
42 0.4789 0.00000
43 0.5001 0.00000
44 0.5220 0.00000
45 0.5480 0.00000
46 0.5913 0.00000
47 0.6424 0.00000
48 0.6609 0.00000
49 0.6895 0.00000
50 0.7172 0.00000
51 0.7407 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 38.251 -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 0.001
-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 38.251 -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 0.001
-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
11.592 -5.978 -0.684 1.202 -0.151 0.293 -0.508 0.066
-5.978 3.271 0.503 -0.886 0.107 -0.199 0.344 -0.044
-0.684 0.503 5.202 0.618 0.046 -1.629 -0.312 -0.016
1.202 -0.886 0.618 5.410 0.244 -0.312 -1.695 -0.121
-0.151 0.107 0.046 0.244 5.578 -0.016 -0.121 -1.797
0.293 -0.199 -1.629 -0.312 -0.016 0.534 0.136 0.005
-0.508 0.344 -0.312 -1.695 -0.121 0.136 0.553 0.052
0.066 -0.044 -0.016 -0.121 -1.797 0.005 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 1179.81243 2136.39900 1305.76058 10.69945 -203.51704 -242.42907
Hartree 1746.90342 2736.83253 2056.12472 -10.91852 -179.06004 -199.31760
E(xc) -215.71067 -215.45036 -215.58062 0.24950 -0.02165 -0.01625
Local -3484.64341 -5442.44527 -3935.27310 1.04381 384.52061 439.22159
n-local -87.83872 -93.88803 -95.50561 -1.80166 -1.56334 -1.92865
augment 13.56766 15.40408 15.68054 0.42644 0.23503 0.48014
Kinetic 843.78990 859.01821 864.54004 0.16346 -0.69885 3.89546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1752411 -3.1856933 -3.3093091 -0.1375216 -0.1052890 -0.0943776
in kB -0.4239416 -0.4253371 -0.4418417 -0.0183612 -0.0140576 -0.0126008
external PRESSURE = -0.4303735 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.295E+02 0.501E+02 0.111E+02 0.306E+02 -.522E+02 0.467E-01 -.109E+01 0.211E+01 -.220E-02 -.564E-02 0.277E-02
0.161E+02 -.490E+01 0.144E+03 -.168E+02 0.249E+01 -.142E+03 0.754E+00 0.241E+01 -.223E+01 -.514E-02 -.425E-02 -.625E-03
-.645E+02 -.186E+03 0.863E+02 0.647E+02 0.187E+03 -.865E+02 -.184E+00 -.411E+00 0.161E+00 -.214E-02 0.320E-02 -.477E-02
0.895E+02 0.212E+03 -.714E+02 -.916E+02 -.217E+03 0.752E+02 0.203E+01 0.501E+01 -.372E+01 0.639E-02 0.827E-03 -.418E-02
-.234E+03 0.598E+02 0.247E+02 0.240E+03 -.616E+02 -.271E+02 -.594E+01 0.180E+01 0.249E+01 -.423E-02 -.632E-02 0.128E-02
0.220E+03 -.978E+02 -.338E+02 -.227E+03 0.998E+02 0.331E+02 0.622E+01 -.203E+01 0.780E+00 0.298E-02 -.145E-02 0.355E-02
0.161E+02 0.179E+02 0.816E+02 -.176E+02 -.202E+02 -.862E+02 0.145E+01 0.234E+01 0.480E+01 -.752E-03 -.102E-02 -.898E-03
-.137E+02 -.506E+02 0.616E+02 0.143E+02 0.535E+02 -.664E+02 -.629E+00 -.290E+01 0.482E+01 -.180E-03 0.623E-03 -.107E-02
-.285E+02 -.619E+02 -.324E+02 0.301E+02 0.646E+02 0.372E+02 -.161E+01 -.268E+01 -.476E+01 -.598E-04 0.732E-03 0.387E-03
-.340E+02 0.762E+02 -.163E+02 0.381E+02 -.799E+02 0.171E+02 -.406E+01 0.377E+01 -.771E+00 0.291E-03 0.585E-03 -.745E-03
0.355E+02 0.190E+02 -.705E+02 -.371E+02 -.171E+02 0.755E+02 0.160E+01 -.185E+01 -.501E+01 0.814E-03 0.200E-03 -.279E-03
0.632E+02 0.574E+02 0.221E+02 -.676E+02 -.599E+02 -.245E+02 0.438E+01 0.257E+01 0.242E+01 0.718E-03 0.174E-03 -.685E-03
-.451E+02 0.720E+02 -.857E+01 0.460E+02 -.774E+02 0.933E+01 -.869E+00 0.544E+01 -.790E+00 -.427E-03 -.165E-02 0.899E-04
-.464E+02 -.128E+01 0.661E+02 0.467E+02 0.240E+01 -.716E+02 -.317E+00 -.111E+01 0.548E+01 -.305E-03 -.106E-02 -.142E-02
-.790E+02 -.258E+02 -.297E+02 0.830E+02 0.286E+02 0.323E+02 -.410E+01 -.283E+01 -.257E+01 0.763E-03 -.306E-04 0.712E-03
0.764E+02 0.332E+02 -.135E+02 -.799E+02 -.375E+02 0.139E+02 0.348E+01 0.428E+01 -.379E+00 -.530E-03 -.109E-02 0.493E-03
0.434E+02 -.563E+02 -.526E+02 -.448E+02 0.600E+02 0.566E+02 0.140E+01 -.377E+01 -.398E+01 -.184E-03 0.234E-03 0.664E-03
0.459E+02 -.458E+02 0.506E+02 -.466E+02 0.482E+02 -.556E+02 0.680E+00 -.240E+01 0.498E+01 -.179E-03 0.158E-03 -.808E-03
0.703E+02 0.146E+03 0.209E+03 -.719E+02 -.145E+03 -.243E+03 0.157E+01 -.818E+00 0.342E+02 -.173E-02 0.176E-03 0.416E-03
-.140E+03 -.131E+02 -.211E+03 0.134E+03 0.208E+02 0.244E+03 0.535E+01 -.764E+01 -.335E+02 -.746E-02 0.466E-02 0.131E-01
0.263E+02 -.114E+03 -.231E+03 -.784E+01 0.119E+03 0.261E+03 -.185E+02 -.473E+01 -.299E+02 0.840E-02 -.534E-03 0.490E-02
-----------------------------------------------------------------------------------------------
0.726E+01 0.667E+01 0.254E+02 0.114E-12 0.000E+00 -.114E-12 -.725E+01 -.665E+01 -.254E+02 -.515E-02 -.115E-01 0.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24423 10.40439 10.27385 0.050030 0.001803 0.018181
6.46144 11.38314 8.70706 -0.004499 0.002662 -0.148768
6.96096 12.62892 8.68034 -0.015031 -0.024445 0.008996
5.13155 7.93947 10.61619 -0.067091 -0.042348 0.055390
8.89393 9.81568 10.52760 0.020767 -0.003699 0.122588
3.96186 11.54900 11.17946 -0.005151 -0.035587 0.011999
6.17355 10.92149 7.75086 0.011259 0.040813 0.109746
7.08402 13.19226 7.74899 -0.004914 -0.020371 0.021969
7.27110 13.14437 9.59512 -0.002341 0.010346 -0.005569
5.93451 7.19991 10.76628 0.018140 -0.006185 -0.007353
4.81616 8.31668 11.60466 0.005966 -0.000342 -0.021001
4.27408 7.43816 10.14059 0.033499 0.000703 0.013171
9.06182 8.73573 10.68250 -0.015011 0.040503 -0.021994
8.94253 10.03382 9.44830 -0.000256 0.007429 -0.028892
9.70075 10.37240 11.03259 -0.037067 -0.047511 -0.037529
3.27180 10.68908 11.25342 0.040058 0.030233 -0.015446
3.68961 12.28259 11.95222 0.003891 -0.003044 -0.004178
3.83503 12.01854 10.18853 -0.000914 0.004752 0.008145
5.56929 8.98894 9.75599 0.015964 0.018944 -0.040283
7.65178 10.21197 11.10606 0.019719 -0.016267 -0.054865
5.31183 11.14879 11.41037 -0.067020 0.041612 0.015693
-----------------------------------------------------------------------------------
total drift: 0.003160 0.011150 -0.000727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5337040786 eV
energy without entropy= -116.5454543697 energy(sigma->0) = -116.53762084
d Force =-0.1838279E-03[-0.716E-03, 0.348E-03] d Energy =-0.1735441E-03-0.103E-04
d Force = 0.7171539E+00[ 0.732E+00, 0.702E+00] d Ewald = 0.7171678E+00-0.139E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6426141E-04 (-0.2500478E-01)
number of electron 54.0000004 magnetization -0.0000000
augmentation part 2.4842059 magnetization 0.0000000
free energy = -0.116533639354E+03 energy without entropy= -0.116545392113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3021945E-03 (-0.4551591E-03)
number of electron 54.0000004 magnetization -0.0000000
augmentation part 2.4835872 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
1.1241
free energy = -0.116533941549E+03 energy without entropy= -0.116545691458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1157221E-04 (-0.1569700E-04)
number of electron 54.0000004 magnetization -0.0000000
augmentation part 2.4837113 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6391
0.9504 2.3279
free energy = -0.116533929976E+03 energy without entropy= -0.116545680116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2111007E-04 (-0.9940832E-05)
number of electron 54.0000004 magnetization -0.0000001
augmentation part 2.4839872 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
2.3665 0.9511 0.9511
free energy = -0.116533951086E+03 energy without entropy= -0.116545702052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3085856E-06 (-0.1969040E-05)
number of electron 54.0000004 magnetization -0.0000001
augmentation part 2.4839872 magnetization 0.0000000
free energy = -0.116533951395E+03 energy without entropy= -0.116545702339E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4301 3 -58.8464 4 -59.5664 5 -59.5205
6 -59.5376 7 -41.8812 8 -42.0567 9 -42.0231 10 -41.8216
11 -41.8652 12 -41.8398 13 -41.7591 14 -41.8298 15 -41.7532
16 -41.7916 17 -41.8034 18 -41.8177 19 -80.3223 20 -80.2394
21 -80.2496
E-fermi : -6.0340 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 -25.4530 1.00000
2 -24.8029 1.00000
3 -24.7572 1.00000
4 -18.7866 1.00000
5 -17.1317 1.00000
6 -16.7017 1.00000
7 -16.4191 1.00000
8 -14.1591 1.00000
9 -12.9145 1.00000
10 -11.8473 1.00000
11 -11.5739 1.00000
12 -11.3902 1.00000
13 -10.8737 1.00000
14 -10.8024 1.00000
15 -10.6688 1.00000
16 -10.4967 1.00000
17 -10.4152 1.00000
18 -10.2284 1.00000
19 -9.6561 1.00000
20 -8.2869 1.00000
21 -7.7305 1.00000
22 -7.5098 1.00000
23 -6.9148 1.00000
24 -6.8072 1.00000
25 -6.7150 1.00001
26 -6.6135 1.00016
27 -6.2022 0.99983
28 -1.6303 -0.00000
29 -0.5391 0.00000
30 -0.1937 0.00000
31 -0.1420 0.00000
32 0.0454 0.00000
33 0.1000 0.00000
34 0.1074 0.00000
35 0.2464 0.00000
36 0.2924 0.00000
37 0.2993 0.00000
38 0.3535 0.00000
39 0.4583 0.00000
40 0.4652 0.00000
41 0.4668 0.00000
42 0.4793 0.00000
43 0.5008 0.00000
44 0.5212 0.00000
45 0.5528 0.00000
46 0.5925 0.00000
47 0.6524 0.00000
48 0.6713 0.00000
49 0.6963 0.00000
50 0.7178 0.00000
51 0.7407 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 -25.4530 1.00000
2 -24.8029 1.00000
3 -24.7572 1.00000
4 -18.7866 1.00000
5 -17.1317 1.00000
6 -16.7017 1.00000
7 -16.4191 1.00000
8 -14.1591 1.00000
9 -12.9145 1.00000
10 -11.8473 1.00000
11 -11.5739 1.00000
12 -11.3902 1.00000
13 -10.8737 1.00000
14 -10.8024 1.00000
15 -10.6688 1.00000
16 -10.4967 1.00000
17 -10.4152 1.00000
18 -10.2284 1.00000
19 -9.6561 1.00000
20 -8.2869 1.00000
21 -7.7305 1.00000
22 -7.5098 1.00000
23 -6.9148 1.00000
24 -6.8072 1.00000
25 -6.7150 1.00001
26 -6.6135 1.00016
27 -6.2022 0.99983
28 -1.6303 -0.00000
29 -0.5390 0.00000
30 -0.1937 0.00000
31 -0.1420 0.00000
32 0.0454 0.00000
33 0.1000 0.00000
34 0.1074 0.00000
35 0.2464 0.00000
36 0.2924 0.00000
37 0.2993 0.00000
38 0.3535 0.00000
39 0.4584 0.00000
40 0.4653 0.00000
41 0.4668 0.00000
42 0.4793 0.00000
43 0.5008 0.00000
44 0.5212 0.00000
45 0.5528 0.00000
46 0.5925 0.00000
47 0.6525 0.00000
48 0.6713 0.00000
49 0.6964 0.00000
50 0.7179 0.00000
51 0.7407 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
19.638 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 -0.001
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 38.251 -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 -0.001
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
11.591 -5.978 -0.686 1.210 -0.141 0.294 -0.511 0.062
-5.978 3.271 0.504 -0.892 0.101 -0.199 0.345 -0.041
-0.686 0.504 5.198 0.614 0.043 -1.627 -0.311 -0.014
1.210 -0.892 0.614 5.405 0.246 -0.310 -1.693 -0.122
-0.141 0.101 0.043 0.246 5.584 -0.015 -0.122 -1.799
0.294 -0.199 -1.627 -0.310 -0.015 0.533 0.135 0.004
-0.511 0.345 -0.311 -1.693 -0.122 0.135 0.552 0.052
0.062 -0.041 -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
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -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 1181.80014 2136.58783 1304.06984 11.54517 -203.89759 -242.88572
Hartree 1748.16099 2737.22988 2054.96015 -10.20588 -179.48301 -199.73690
E(xc) -215.72907 -215.47077 -215.60223 0.24969 -0.02037 -0.01652
Local -3487.76094 -5443.02229 -3932.42361 -0.47261 385.36203 440.11282
n-local -87.87891 -93.96206 -95.57820 -1.79791 -1.58321 -1.93390
augment 13.56890 15.41323 15.69083 0.42434 0.23984 0.48231
Kinetic 843.82911 859.16312 864.74654 0.14923 -0.68981 3.91837
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0656377 -3.1169126 -3.1925358 -0.1079688 -0.0721196 -0.0595355
in kB -0.4093079 -0.4161539 -0.4262507 -0.0144154 -0.0096290 -0.0079489
external PRESSURE = -0.4172375 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.296E+02 0.502E+02 0.110E+02 0.306E+02 -.523E+02 0.126E-01 -.109E+01 0.212E+01 0.106E-02 0.230E-02 -.229E-02
0.159E+02 -.473E+01 0.144E+03 -.167E+02 0.230E+01 -.142E+03 0.736E+00 0.241E+01 -.217E+01 0.341E-02 0.193E-02 0.197E-03
-.644E+02 -.186E+03 0.859E+02 0.646E+02 0.187E+03 -.861E+02 -.172E+00 -.415E+00 0.148E+00 0.118E-02 -.298E-02 0.257E-02
0.896E+02 0.212E+03 -.713E+02 -.917E+02 -.217E+03 0.751E+02 0.205E+01 0.500E+01 -.373E+01 -.391E-02 -.108E-02 0.227E-02
-.234E+03 0.595E+02 0.247E+02 0.240E+03 -.613E+02 -.270E+02 -.596E+01 0.178E+01 0.246E+01 0.257E-02 0.277E-02 -.144E-02
0.220E+03 -.980E+02 -.338E+02 -.227E+03 0.100E+03 0.330E+02 0.622E+01 -.203E+01 0.777E+00 -.229E-02 0.123E-03 -.252E-02
0.162E+02 0.178E+02 0.816E+02 -.176E+02 -.201E+02 -.864E+02 0.147E+01 0.234E+01 0.482E+01 0.510E-03 0.426E-03 0.632E-03
-.138E+02 -.507E+02 0.616E+02 0.144E+02 0.536E+02 -.664E+02 -.638E+00 -.291E+01 0.482E+01 0.748E-04 -.547E-03 0.618E-03
-.285E+02 -.619E+02 -.325E+02 0.301E+02 0.646E+02 0.373E+02 -.161E+01 -.267E+01 -.477E+01 -.561E-04 -.655E-03 -.532E-03
-.339E+02 0.762E+02 -.163E+02 0.379E+02 -.800E+02 0.171E+02 -.405E+01 0.378E+01 -.767E+00 -.159E-03 -.381E-03 0.340E-03
0.354E+02 0.189E+02 -.706E+02 -.370E+02 -.170E+02 0.756E+02 0.159E+01 -.186E+01 -.502E+01 -.480E-03 -.296E-03 -.123E-04
0.633E+02 0.573E+02 0.220E+02 -.677E+02 -.598E+02 -.244E+02 0.439E+01 0.257E+01 0.242E+01 -.270E-03 -.114E-03 0.385E-03
-.454E+02 0.720E+02 -.865E+01 0.463E+02 -.774E+02 0.943E+01 -.894E+00 0.544E+01 -.796E+00 0.143E-03 0.837E-03 -.205E-03
-.463E+02 -.117E+01 0.662E+02 0.466E+02 0.228E+01 -.716E+02 -.307E+00 -.110E+01 0.547E+01 0.139E-03 0.375E-03 0.868E-03
-.790E+02 -.261E+02 -.296E+02 0.831E+02 0.289E+02 0.322E+02 -.410E+01 -.286E+01 -.256E+01 -.530E-03 -.340E-03 -.636E-03
0.765E+02 0.332E+02 -.136E+02 -.800E+02 -.375E+02 0.140E+02 0.350E+01 0.429E+01 -.390E+00 0.327E-03 0.545E-03 -.365E-03
0.433E+02 -.565E+02 -.525E+02 -.447E+02 0.603E+02 0.565E+02 0.139E+01 -.379E+01 -.397E+01 -.617E-04 -.297E-03 -.465E-03
0.459E+02 -.457E+02 0.507E+02 -.466E+02 0.481E+02 -.557E+02 0.682E+00 -.238E+01 0.499E+01 0.203E-04 -.261E-03 0.545E-03
0.700E+02 0.147E+03 0.209E+03 -.715E+02 -.146E+03 -.243E+03 0.149E+01 -.753E+00 0.341E+02 0.134E-02 -.197E-02 -.782E-03
-.139E+03 -.125E+02 -.211E+03 0.134E+03 0.200E+02 0.244E+03 0.544E+01 -.749E+01 -.335E+02 0.451E-02 -.565E-02 -.981E-02
0.263E+02 -.114E+03 -.231E+03 -.780E+01 0.118E+03 0.261E+03 -.185E+02 -.466E+01 -.299E+02 -.683E-02 -.131E-02 -.390E-02
-----------------------------------------------------------------------------------------------
0.724E+01 0.643E+01 0.254E+02 0.142E-13 -.853E-13 -.171E-12 -.725E+01 -.641E+01 -.254E+02 0.703E-03 -.657E-02 -.145E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24460 10.40355 10.27298 0.027721 -0.011039 0.010485
6.46296 11.38324 8.70626 -0.018702 -0.017558 -0.080668
6.96150 12.62880 8.68354 -0.003105 -0.012267 -0.001707
5.12918 7.93848 10.61730 -0.033354 -0.026045 0.033117
8.89480 9.81724 10.52725 0.018788 -0.005074 0.064325
3.96175 11.54853 11.17801 0.001836 -0.015799 0.007073
6.17461 10.92345 7.75102 0.004551 0.024373 0.066184
7.08590 13.19277 7.75367 -0.003911 -0.001361 -0.000496
7.27143 13.14296 9.59867 -0.001119 0.012140 0.008082
5.93039 7.19657 10.76671 0.016273 0.002920 -0.007027
4.81607 8.31743 11.60514 0.001824 0.002958 -0.004922
4.27057 7.43849 10.14328 0.022953 0.003213 0.001904
9.06716 8.73885 10.68317 -0.013970 0.016735 -0.014739
8.94172 10.03322 9.44688 0.004686 0.004421 -0.017598
9.69967 10.37737 11.02941 -0.014851 -0.029059 -0.018810
3.27134 10.69025 11.25422 0.020643 0.008819 -0.010141
3.69107 12.28491 11.94850 0.000303 -0.001057 0.000848
3.83476 12.01532 10.18593 -0.000260 0.009047 0.002075
5.56966 8.98726 9.75596 0.004893 0.002647 -0.028195
7.65193 10.20939 11.10386 0.002603 -0.002096 -0.020547
5.31075 11.14725 11.40923 -0.037803 0.034081 0.010757
-----------------------------------------------------------------------------------
total drift: -0.001751 0.012806 -0.000700
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5339513950 eV
energy without entropy= -116.5457023392 energy(sigma->0) = -116.53786838
d Force = 0.2254739E-03[-0.307E-04, 0.482E-03] d Energy = 0.2473163E-03-0.218E-04
d Force =-0.4857810E+00[-0.479E+00,-0.493E+00] d Ewald =-0.4857853E+00 0.428E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1278926E-03 (-0.1386378E-02)
number of electron 54.0000003 magnetization -0.0000001
augmentation part 2.4835925 magnetization 0.0000000
free energy = -0.116534078979E+03 energy without entropy= -0.116545831401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1649076E-04 (-0.2535910E-04)
number of electron 54.0000003 magnetization -0.0000001
augmentation part 2.4836767 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
1.1279
free energy = -0.116534095470E+03 energy without entropy= -0.116545849141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6896785E-06 (-0.8199086E-06)
number of electron 54.0000003 magnetization -0.0000001
augmentation part 2.4836767 magnetization 0.0000000
free energy = -0.116534094780E+03 energy without entropy= -0.116545848449E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4301 3 -58.8477 4 -59.5661 5 -59.5219
6 -59.5376 7 -41.8851 8 -42.0559 9 -42.0208 10 -41.8215
11 -41.8656 12 -41.8405 13 -41.7605 14 -41.8266 15 -41.7552
16 -41.7912 17 -41.8028 18 -41.8158 19 -80.3223 20 -80.2398
21 -80.2487
E-fermi : -6.0347 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 -25.4525 1.00000
2 -24.8025 1.00000
3 -24.7569 1.00000
4 -18.7854 1.00000
5 -17.1313 1.00000
6 -16.7018 1.00000
7 -16.4187 1.00000
8 -14.1591 1.00000
9 -12.9143 1.00000
10 -11.8467 1.00000
11 -11.5732 1.00000
12 -11.3895 1.00000
13 -10.8732 1.00000
14 -10.8025 1.00000
15 -10.6690 1.00000
16 -10.4970 1.00000
17 -10.4152 1.00000
18 -10.2280 1.00000
19 -9.6553 1.00000
20 -8.2867 1.00000
21 -7.7312 1.00000
22 -7.5098 1.00000
23 -6.9140 1.00000
24 -6.8074 1.00000
25 -6.7150 1.00001
26 -6.6135 1.00017
27 -6.2029 0.99982
28 -1.6308 -0.00000
29 -0.5388 0.00000
30 -0.1927 0.00000
31 -0.1418 0.00000
32 0.0457 0.00000
33 0.0987 0.00000
34 0.1077 0.00000
35 0.2454 0.00000
36 0.2919 0.00000
37 0.2988 0.00000
38 0.3533 0.00000
39 0.4575 0.00000
40 0.4638 0.00000
41 0.4667 0.00000
42 0.4798 0.00000
43 0.4998 0.00000
44 0.5203 0.00000
45 0.5520 0.00000
46 0.5919 0.00000
47 0.6516 0.00000
48 0.6714 0.00000
49 0.6960 0.00000
50 0.7156 0.00000
51 0.7412 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 -25.4525 1.00000
2 -24.8025 1.00000
3 -24.7569 1.00000
4 -18.7854 1.00000
5 -17.1313 1.00000
6 -16.7018 1.00000
7 -16.4187 1.00000
8 -14.1591 1.00000
9 -12.9143 1.00000
10 -11.8467 1.00000
11 -11.5732 1.00000
12 -11.3895 1.00000
13 -10.8732 1.00000
14 -10.8025 1.00000
15 -10.6690 1.00000
16 -10.4970 1.00000
17 -10.4152 1.00000
18 -10.2280 1.00000
19 -9.6553 1.00000
20 -8.2867 1.00000
21 -7.7312 1.00000
22 -7.5098 1.00000
23 -6.9140 1.00000
24 -6.8074 1.00000
25 -6.7150 1.00001
26 -6.6135 1.00017
27 -6.2029 0.99982
28 -1.6308 -0.00000
29 -0.5388 0.00000
30 -0.1927 0.00000
31 -0.1418 0.00000
32 0.0457 0.00000
33 0.0988 0.00000
34 0.1077 0.00000
35 0.2454 0.00000
36 0.2919 0.00000
37 0.2988 0.00000
38 0.3533 0.00000
39 0.4576 0.00000
40 0.4638 0.00000
41 0.4668 0.00000
42 0.4798 0.00000
43 0.4998 0.00000
44 0.5203 0.00000
45 0.5520 0.00000
46 0.5919 0.00000
47 0.6516 0.00000
48 0.6715 0.00000
49 0.6960 0.00000
50 0.7156 0.00000
51 0.7412 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 38.251 -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 -0.001
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 38.251 -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 -0.001
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
11.587 -5.975 -0.688 1.208 -0.140 0.294 -0.510 0.061
-5.975 3.269 0.505 -0.890 0.100 -0.200 0.345 -0.041
-0.688 0.505 5.196 0.614 0.043 -1.627 -0.311 -0.015
1.208 -0.890 0.614 5.402 0.248 -0.310 -1.692 -0.123
-0.140 0.100 0.043 0.248 5.583 -0.015 -0.123 -1.799
0.294 -0.200 -1.627 -0.310 -0.015 0.533 0.135 0.004
-0.510 0.345 -0.311 -1.692 -0.123 0.135 0.552 0.052
0.061 -0.041 -0.015 -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 1181.49039 2136.38388 1304.38240 11.33628 -203.67602 -242.61497
Hartree 1747.85255 2737.05067 2055.23846 -10.38951 -179.37118 -199.61174
E(xc) -215.72635 -215.46798 -215.59918 0.24945 -0.02034 -0.01655
Local -3487.13925 -5442.64597 -3933.02952 -0.08433 385.05030 439.73670
n-local -87.87541 -93.95635 -95.57378 -1.79833 -1.58130 -1.92789
augment 13.56747 15.41149 15.68880 0.42470 0.23844 0.48102
Kinetic 843.81635 859.14722 864.72412 0.15270 -0.70599 3.90357
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0701181 -3.1329007 -3.2245678 -0.1090341 -0.0660774 -0.0498732
in kB -0.4099061 -0.4182885 -0.4305274 -0.0145577 -0.0088223 -0.0066588
external PRESSURE = -0.4195740 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.296E+02 0.501E+02 0.110E+02 0.307E+02 -.522E+02 0.909E-02 -.107E+01 0.212E+01 0.622E-03 -.103E-02 -.415E-04
0.160E+02 -.477E+01 0.144E+03 -.167E+02 0.235E+01 -.142E+03 0.746E+00 0.241E+01 -.217E+01 0.349E-02 -.974E-03 0.468E-02
-.645E+02 -.186E+03 0.859E+02 0.646E+02 0.187E+03 -.861E+02 -.175E+00 -.413E+00 0.149E+00 0.216E-02 -.208E-02 0.618E-02
0.896E+02 0.212E+03 -.713E+02 -.917E+02 -.217E+03 0.751E+02 0.206E+01 0.500E+01 -.373E+01 -.370E-02 -.853E-03 0.208E-02
-.234E+03 0.596E+02 0.246E+02 0.240E+03 -.614E+02 -.270E+02 -.597E+01 0.179E+01 0.245E+01 0.223E-02 0.343E-02 -.371E-02
0.221E+03 -.980E+02 -.338E+02 -.227E+03 0.100E+03 0.330E+02 0.622E+01 -.202E+01 0.777E+00 -.754E-03 -.113E-02 -.372E-02
0.162E+02 0.178E+02 0.816E+02 -.177E+02 -.202E+02 -.864E+02 0.147E+01 0.235E+01 0.483E+01 0.367E-03 -.353E-03 -.203E-03
-.137E+02 -.507E+02 0.616E+02 0.144E+02 0.536E+02 -.664E+02 -.636E+00 -.291E+01 0.482E+01 0.595E-03 0.382E-03 0.710E-03
-.285E+02 -.619E+02 -.325E+02 0.301E+02 0.646E+02 0.373E+02 -.161E+01 -.267E+01 -.477E+01 0.195E-03 -.623E-03 0.843E-03
-.339E+02 0.762E+02 -.163E+02 0.380E+02 -.800E+02 0.171E+02 -.405E+01 0.377E+01 -.766E+00 -.109E-02 -.612E-03 0.337E-03
0.355E+02 0.189E+02 -.706E+02 -.370E+02 -.170E+02 0.756E+02 0.160E+01 -.186E+01 -.502E+01 -.288E-03 -.346E-03 -.303E-03
0.633E+02 0.573E+02 0.220E+02 -.677E+02 -.599E+02 -.244E+02 0.439E+01 0.257E+01 0.242E+01 -.526E-03 0.496E-04 0.928E-03
-.453E+02 0.720E+02 -.861E+01 0.462E+02 -.774E+02 0.939E+01 -.889E+00 0.544E+01 -.792E+00 0.105E-02 0.498E-03 -.262E-03
-.463E+02 -.119E+01 0.661E+02 0.466E+02 0.230E+01 -.716E+02 -.308E+00 -.110E+01 0.546E+01 0.189E-03 0.997E-04 0.509E-03
-.790E+02 -.260E+02 -.297E+02 0.831E+02 0.289E+02 0.322E+02 -.411E+01 -.285E+01 -.257E+01 -.121E-03 0.851E-03 -.107E-02
0.765E+02 0.332E+02 -.136E+02 -.800E+02 -.375E+02 0.140E+02 0.349E+01 0.429E+01 -.387E+00 -.128E-03 -.272E-03 -.317E-03
0.434E+02 -.564E+02 -.526E+02 -.448E+02 0.602E+02 0.565E+02 0.140E+01 -.379E+01 -.397E+01 0.366E-04 0.451E-03 -.611E-03
0.459E+02 -.457E+02 0.507E+02 -.466E+02 0.481E+02 -.557E+02 0.681E+00 -.239E+01 0.498E+01 -.501E-04 -.769E-03 -.399E-03
0.701E+02 0.147E+03 0.209E+03 -.716E+02 -.146E+03 -.243E+03 0.152E+01 -.754E+00 0.341E+02 0.151E-02 -.948E-02 0.478E-02
-.140E+03 -.127E+02 -.211E+03 0.134E+03 0.202E+02 0.244E+03 0.542E+01 -.753E+01 -.335E+02 0.243E-02 -.134E-01 -.945E-02
0.262E+02 -.114E+03 -.231E+03 -.770E+01 0.118E+03 0.261E+03 -.185E+02 -.468E+01 -.299E+02 0.118E-02 -.142E-01 -.806E-02
-----------------------------------------------------------------------------------------------
0.725E+01 0.647E+01 0.254E+02 0.284E-13 0.000E+00 0.568E-13 -.726E+01 -.642E+01 -.253E+02 0.941E-02 -.404E-01 -.709E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24466 10.40369 10.27323 0.023097 -0.003754 0.007545
6.46251 11.38312 8.70602 -0.007186 -0.003273 -0.067850
6.96136 12.62877 8.68279 -0.006501 -0.015586 -0.000694
5.12955 7.93857 10.61722 -0.027563 -0.023226 0.029649
8.89470 9.81686 10.52767 0.011104 -0.004115 0.055016
3.96179 11.54856 11.17837 -0.002334 -0.011916 0.005340
6.17439 10.92313 7.75133 0.000284 0.019387 0.055110
7.08545 13.19264 7.75260 -0.003979 -0.005346 0.005601
7.27135 13.14334 9.59791 -0.002584 0.008856 0.002765
5.93142 7.19735 10.76658 0.014091 0.001837 -0.006231
4.81610 8.31728 11.60501 0.001045 0.003679 -0.004288
4.27149 7.43843 10.14268 0.019936 -0.000193 0.002756
9.06586 8.73822 10.68294 -0.013228 0.017203 -0.013861
8.94193 10.03338 9.44711 0.004123 0.002843 -0.008474
9.69984 10.37608 11.03004 -0.012426 -0.027429 -0.015997
3.27155 10.69003 11.25399 0.021767 0.010228 -0.010698
3.69074 12.28437 11.94935 0.000294 -0.002242 -0.000914
3.83482 12.01611 10.18653 -0.000862 0.007064 0.005230
5.56960 8.98766 9.75582 0.004969 0.001969 -0.024651
7.65191 10.20997 11.10425 0.008054 -0.004925 -0.023413
5.31080 11.14778 11.40955 -0.032100 0.028938 0.008058
-----------------------------------------------------------------------------------
total drift: -0.000096 0.009764 -0.003325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5340947801 eV
energy without entropy= -116.5458484486 energy(sigma->0) = -116.53801267
d Force = 0.1459468E-03[ 0.131E-03, 0.160E-03] d Energy = 0.1433851E-03 0.256E-05
d Force = 0.2011372E+00[ 0.202E+00, 0.201E+00] d Ewald = 0.2011372E+00-0.219E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000143 1 .order -0.000146 -0.000160 -0.000131
(g-gl).g = 0.144E-02 g.g = 0.141E-02 gl.gl = 0.711E-03
g(Force) = 0.141E-02 g(Stress)= 0.000E+00 ortho = 0.319E-04
gamma = 2.02873
trial = 0.10863
opt step = 0.43452 (harmonic = 0.59926) maximal distance =0.00411027
next E = -116.534394 (d E = -0.00044)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1094496E-03 (-0.1242791E-01)
number of electron 54.0000000 magnetization -0.0000001
augmentation part 2.4829864 magnetization -0.0000000
free energy = -0.116534204919E+03 energy without entropy= -0.116545963674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1510700E-03 (-0.2314568E-03)
number of electron 54.0000000 magnetization -0.0000001
augmentation part 2.4833417 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
1.1213
free energy = -0.116534355989E+03 energy without entropy= -0.116546119249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6270287E-05 (-0.7596479E-05)
number of electron 54.0000000 magnetization -0.0000001
augmentation part 2.4833417 magnetization -0.0000000
free energy = -0.116534349719E+03 energy without entropy= -0.116546113151E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4275 3 -58.8485 4 -59.5661 5 -59.5237
6 -59.5360 7 -41.8957 8 -42.0527 9 -42.0133 10 -41.8232
11 -41.8679 12 -41.8438 13 -41.7652 14 -41.8182 15 -41.7610
16 -41.7894 17 -41.8005 18 -41.8099 19 -80.3235 20 -80.2430
21 -80.2473
E-fermi : -6.0373 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 -25.4517 1.00000
2 -24.8023 1.00000
3 -24.7564 1.00000
4 -18.7801 1.00000
5 -17.1302 1.00000
6 -16.7029 1.00000
7 -16.4170 1.00000
8 -14.1582 1.00000
9 -12.9136 1.00000
10 -11.8453 1.00000
11 -11.5711 1.00000
12 -11.3870 1.00000
13 -10.8717 1.00000
14 -10.8032 1.00000
15 -10.6694 1.00000
16 -10.4985 1.00000
17 -10.4152 1.00000
18 -10.2268 1.00000
19 -9.6517 1.00000
20 -8.2859 1.00000
21 -7.7337 1.00000
22 -7.5102 1.00000
23 -6.9108 1.00000
24 -6.8086 1.00000
25 -6.7155 1.00001
26 -6.6137 1.00018
27 -6.2055 0.99981
28 -1.6313 -0.00000
29 -0.5380 0.00000
30 -0.1898 0.00000
31 -0.1416 0.00000
32 0.0465 0.00000
33 0.0998 0.00000
34 0.1089 0.00000
35 0.2451 0.00000
36 0.2913 0.00000
37 0.2976 0.00000
38 0.3553 0.00000
39 0.4567 0.00000
40 0.4627 0.00000
41 0.4698 0.00000
42 0.4813 0.00000
43 0.5000 0.00000
44 0.5211 0.00000
45 0.5500 0.00000
46 0.5902 0.00000
47 0.6483 0.00000
48 0.6697 0.00000
49 0.6955 0.00000
50 0.7137 0.00000
51 0.7418 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 -25.4517 1.00000
2 -24.8023 1.00000
3 -24.7564 1.00000
4 -18.7801 1.00000
5 -17.1302 1.00000
6 -16.7029 1.00000
7 -16.4170 1.00000
8 -14.1582 1.00000
9 -12.9136 1.00000
10 -11.8453 1.00000
11 -11.5711 1.00000
12 -11.3870 1.00000
13 -10.8717 1.00000
14 -10.8032 1.00000
15 -10.6694 1.00000
16 -10.4985 1.00000
17 -10.4152 1.00000
18 -10.2268 1.00000
19 -9.6517 1.00000
20 -8.2859 1.00000
21 -7.7337 1.00000
22 -7.5102 1.00000
23 -6.9108 1.00000
24 -6.8086 1.00000
25 -6.7155 1.00001
26 -6.6137 1.00018
27 -6.2055 0.99981
28 -1.6313 -0.00000
29 -0.5380 0.00000
30 -0.1898 0.00000
31 -0.1416 0.00000
32 0.0466 0.00000
33 0.0998 0.00000
34 0.1089 0.00000
35 0.2451 0.00000
36 0.2913 0.00000
37 0.2976 0.00000
38 0.3553 0.00000
39 0.4568 0.00000
40 0.4628 0.00000
41 0.4699 0.00000
42 0.4813 0.00000
43 0.5000 0.00000
44 0.5211 0.00000
45 0.5501 0.00000
46 0.5902 0.00000
47 0.6484 0.00000
48 0.6698 0.00000
49 0.6956 0.00000
50 0.7138 0.00000
51 0.7418 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 38.251 -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
11.580 -5.971 -0.692 1.206 -0.135 0.296 -0.509 0.059
-5.971 3.267 0.507 -0.889 0.097 -0.201 0.344 -0.040
-0.692 0.507 5.193 0.617 0.046 -1.625 -0.312 -0.015
1.206 -0.889 0.617 5.399 0.256 -0.311 -1.691 -0.125
-0.135 0.097 0.046 0.256 5.582 -0.016 -0.126 -1.799
0.296 -0.201 -1.625 -0.311 -0.016 0.532 0.135 0.005
-0.509 0.344 -0.312 -1.691 -0.126 0.135 0.552 0.053
0.059 -0.040 -0.015 -0.125 -1.799 0.005 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 1180.55902 2135.77141 1305.31843 10.71184 -203.01053 -241.80221
Hartree 1746.94056 2736.53039 2056.08758 -10.94260 -179.02232 -199.23304
E(xc) -215.71792 -215.45951 -215.58994 0.24883 -0.02008 -0.01660
Local -3485.27225 -5441.51148 -3934.84460 1.08782 384.09865 438.60646
n-local -87.87126 -93.94071 -95.56271 -1.79998 -1.57141 -1.90978
augment 13.56775 15.41052 15.68731 0.42561 0.23454 0.47730
Kinetic 843.78029 859.10342 864.66253 0.16485 -0.75237 3.86149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0696793 -3.1518053 -3.2972555 -0.1036416 -0.0435212 -0.0163838
in kB -0.4098475 -0.4208126 -0.4402323 -0.0138377 -0.0058107 -0.0021875
external PRESSURE = -0.4236308 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.296E+02 0.499E+02 0.110E+02 0.307E+02 -.520E+02 -.480E-03 -.103E+01 0.213E+01 0.132E-02 -.586E-02 -.814E-03
0.161E+02 -.488E+01 0.144E+03 -.168E+02 0.250E+01 -.142E+03 0.771E+00 0.243E+01 -.215E+01 0.902E-02 -.457E-02 0.120E-01
-.645E+02 -.186E+03 0.861E+02 0.647E+02 0.187E+03 -.862E+02 -.182E+00 -.402E+00 0.148E+00 0.542E-02 -.687E-02 0.155E-01
0.894E+02 0.212E+03 -.713E+02 -.915E+02 -.217E+03 0.751E+02 0.206E+01 0.501E+01 -.373E+01 -.882E-02 -.310E-02 0.525E-02
-.234E+03 0.598E+02 0.246E+02 0.240E+03 -.616E+02 -.270E+02 -.597E+01 0.180E+01 0.243E+01 0.727E-02 0.696E-02 -.105E-01
0.221E+03 -.978E+02 -.338E+02 -.227E+03 0.998E+02 0.330E+02 0.622E+01 -.201E+01 0.779E+00 -.277E-02 -.360E-02 -.960E-02
0.162E+02 0.179E+02 0.817E+02 -.177E+02 -.203E+02 -.865E+02 0.147E+01 0.236E+01 0.484E+01 0.109E-02 -.116E-02 -.515E-03
-.137E+02 -.506E+02 0.616E+02 0.143E+02 0.535E+02 -.664E+02 -.630E+00 -.290E+01 0.482E+01 0.173E-02 0.120E-02 0.172E-02
-.285E+02 -.619E+02 -.324E+02 0.301E+02 0.646E+02 0.372E+02 -.161E+01 -.268E+01 -.476E+01 0.676E-03 -.160E-02 0.253E-02
-.340E+02 0.761E+02 -.163E+02 0.381E+02 -.799E+02 0.171E+02 -.406E+01 0.376E+01 -.765E+00 -.328E-02 -.148E-02 0.754E-03
0.355E+02 0.189E+02 -.705E+02 -.371E+02 -.170E+02 0.756E+02 0.160E+01 -.186E+01 -.502E+01 -.484E-03 -.118E-02 -.120E-02
0.633E+02 0.574E+02 0.221E+02 -.676E+02 -.599E+02 -.246E+02 0.439E+01 0.257E+01 0.244E+01 -.113E-02 0.275E-03 0.268E-02
-.452E+02 0.721E+02 -.851E+01 0.460E+02 -.775E+02 0.928E+01 -.871E+00 0.545E+01 -.782E+00 0.303E-02 0.143E-02 -.751E-03
-.463E+02 -.126E+01 0.661E+02 0.467E+02 0.236E+01 -.715E+02 -.312E+00 -.110E+01 0.545E+01 0.633E-03 -.269E-03 0.159E-02
-.790E+02 -.259E+02 -.297E+02 0.832E+02 0.287E+02 0.323E+02 -.412E+01 -.285E+01 -.257E+01 -.286E-03 0.217E-02 -.315E-02
0.765E+02 0.333E+02 -.135E+02 -.799E+02 -.375E+02 0.139E+02 0.349E+01 0.429E+01 -.378E+00 -.272E-03 -.850E-03 -.756E-03
0.434E+02 -.563E+02 -.526E+02 -.448E+02 0.601E+02 0.566E+02 0.140E+01 -.378E+01 -.397E+01 0.125E-03 0.108E-02 -.192E-02
0.459E+02 -.458E+02 0.506E+02 -.466E+02 0.482E+02 -.556E+02 0.679E+00 -.240E+01 0.497E+01 -.264E-03 -.245E-02 -.101E-02
0.703E+02 0.146E+03 0.209E+03 -.719E+02 -.146E+03 -.243E+03 0.158E+01 -.756E+00 0.342E+02 0.437E-02 -.305E-01 0.146E-01
-.140E+03 -.131E+02 -.211E+03 0.134E+03 0.208E+02 0.244E+03 0.537E+01 -.762E+01 -.334E+02 0.887E-02 -.416E-01 -.246E-01
0.259E+02 -.114E+03 -.231E+03 -.740E+01 0.119E+03 0.261E+03 -.186E+02 -.473E+01 -.299E+02 0.137E-02 -.421E-01 -.218E-01
-----------------------------------------------------------------------------------------------
0.726E+01 0.658E+01 0.253E+02 0.426E-13 -.284E-13 0.000E+00 -.728E+01 -.644E+01 -.253E+02 0.276E-01 -.134E+00 -.198E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24484 10.40409 10.27400 0.011354 0.020616 0.002872
6.46118 11.38278 8.70530 0.024446 0.039698 -0.020748
6.96094 12.62865 8.68057 -0.015307 -0.019981 0.000586
5.13065 7.93884 10.61698 -0.011870 -0.015456 0.018910
8.89440 9.81571 10.52892 -0.012196 -0.001336 0.024943
3.96189 11.54863 11.17948 -0.013561 -0.000808 0.001472
6.17374 10.92217 7.75226 -0.013286 0.002825 0.019369
7.08410 13.19227 7.74938 -0.004312 -0.016993 0.022290
7.27111 13.14450 9.59560 -0.006806 -0.000518 -0.013328
5.93450 7.19968 10.76617 0.008136 -0.001347 -0.004608
4.81619 8.31680 11.60460 -0.001033 0.005563 -0.002620
4.27426 7.43826 10.14086 0.011093 -0.010750 0.004395
9.06198 8.73635 10.68225 -0.010851 0.016160 -0.011434
8.94256 10.03386 9.44781 0.002243 -0.001983 0.016998
9.70035 10.37222 11.03192 -0.003649 -0.022116 -0.007221
3.27219 10.68937 11.25328 0.023712 0.012093 -0.012659
3.68974 12.28277 11.95192 -0.000195 -0.004734 -0.004797
3.83500 12.01845 10.18835 -0.002414 0.001984 0.012534
5.56942 8.98885 9.75540 0.004855 -0.001117 -0.011368
7.65185 10.21171 11.10544 0.023882 -0.013870 -0.031566
5.31094 11.14937 11.41050 -0.014242 0.012069 -0.004019
-----------------------------------------------------------------------------------
total drift: 0.002608 0.006908 -0.001382
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5343497191 eV
energy without entropy= -116.5461131515 energy(sigma->0) = -116.53827086
d Force = 0.2671892E-03[ 0.140E-03, 0.394E-03] d Energy = 0.2549390E-03 0.123E-04
d Force = 0.6077842E+00[ 0.611E+00, 0.605E+00] d Ewald = 0.6077848E+00-0.602E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8281681E-03 (-0.4959777E-01)
number of electron 53.9999994 magnetization -0.0000001
augmentation part 2.4817658 magnetization -0.0000000
free energy = -0.116533527821E+03 energy without entropy= -0.116545301938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5931432E-03 (-0.9215559E-03)
number of electron 53.9999994 magnetization -0.0000001
augmentation part 2.4825543 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
1.1250
free energy = -0.116534120964E+03 energy without entropy= -0.116545905558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2291243E-04 (-0.3071046E-04)
number of electron 53.9999994 magnetization -0.0000001
augmentation part 2.4823921 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
0.9722 2.3455
free energy = -0.116534098052E+03 energy without entropy= -0.116545883280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2614641E-04 (-0.1746856E-04)
number of electron 53.9999994 magnetization -0.0000001
augmentation part 2.4819822 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
2.4032 0.9195 0.9195
free energy = -0.116534124198E+03 energy without entropy= -0.116545908081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1390185E-06 (-0.3617878E-05)
number of electron 53.9999994 magnetization -0.0000001
augmentation part 2.4819822 magnetization -0.0000000
free energy = -0.116534124337E+03 energy without entropy= -0.116545909900E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4231 3 -58.8481 4 -59.5713 5 -59.5327
6 -59.5316 7 -41.9110 8 -42.0359 9 -42.0049 10 -41.8277
11 -41.8798 12 -41.8593 13 -41.7724 14 -41.8114 15 -41.7793
16 -41.7834 17 -41.7892 18 -41.7996 19 -80.3283 20 -80.2462
21 -80.2418
E-fermi : -6.0420 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 -25.4505 1.00000
2 -24.8034 1.00000
3 -24.7545 1.00000
4 -18.7680 1.00000
5 -17.1290 1.00000
6 -16.7079 1.00000
7 -16.4142 1.00000
8 -14.1549 1.00000
9 -12.9126 1.00000
10 -11.8444 1.00000
11 -11.5673 1.00000
12 -11.3808 1.00000
13 -10.8694 1.00000
14 -10.8066 1.00000
15 -10.6702 1.00000
16 -10.5035 1.00000
17 -10.4160 1.00000
18 -10.2236 1.00000
19 -9.6438 1.00000
20 -8.2834 1.00000
21 -7.7401 1.00000
22 -7.5110 1.00000
23 -6.9032 1.00000
24 -6.8105 1.00000
25 -6.7172 1.00001
26 -6.6133 1.00020
27 -6.2102 0.99979
28 -1.6308 -0.00000
29 -0.5388 0.00000
30 -0.1880 0.00000
31 -0.1412 0.00000
32 0.0452 0.00000
33 0.1028 0.00000
34 0.1083 0.00000
35 0.2413 0.00000
36 0.2850 0.00000
37 0.2945 0.00000
38 0.3545 0.00000
39 0.4534 0.00000
40 0.4608 0.00000
41 0.4697 0.00000
42 0.4778 0.00000
43 0.4989 0.00000
44 0.5167 0.00000
45 0.5428 0.00000
46 0.5861 0.00000
47 0.6358 0.00000
48 0.6623 0.00000
49 0.6945 0.00000
50 0.7092 0.00000
51 0.7381 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 -25.4505 1.00000
2 -24.8034 1.00000
3 -24.7545 1.00000
4 -18.7680 1.00000
5 -17.1290 1.00000
6 -16.7079 1.00000
7 -16.4142 1.00000
8 -14.1549 1.00000
9 -12.9126 1.00000
10 -11.8444 1.00000
11 -11.5673 1.00000
12 -11.3808 1.00000
13 -10.8694 1.00000
14 -10.8066 1.00000
15 -10.6702 1.00000
16 -10.5035 1.00000
17 -10.4160 1.00000
18 -10.2236 1.00000
19 -9.6438 1.00000
20 -8.2834 1.00000
21 -7.7401 1.00000
22 -7.5110 1.00000
23 -6.9032 1.00000
24 -6.8105 1.00000
25 -6.7172 1.00001
26 -6.6133 1.00020
27 -6.2102 0.99979
28 -1.6308 -0.00000
29 -0.5388 0.00000
30 -0.1880 0.00000
31 -0.1412 0.00000
32 0.0452 0.00000
33 0.1028 0.00000
34 0.1083 0.00000
35 0.2413 0.00000
36 0.2850 0.00000
37 0.2945 0.00000
38 0.3545 0.00000
39 0.4534 0.00000
40 0.4609 0.00000
41 0.4698 0.00000
42 0.4779 0.00000
43 0.4989 0.00000
44 0.5167 0.00000
45 0.5429 0.00000
46 0.5861 0.00000
47 0.6358 0.00000
48 0.6624 0.00000
49 0.6945 0.00000
50 0.7092 0.00000
51 0.7382 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
19.638 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 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
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 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.564 -5.962 -0.698 1.194 -0.130 0.298 -0.504 0.057
-5.962 3.262 0.510 -0.881 0.094 -0.202 0.341 -0.039
-0.698 0.510 5.186 0.622 0.052 -1.623 -0.314 -0.018
1.194 -0.881 0.622 5.392 0.271 -0.313 -1.688 -0.131
-0.130 0.094 0.052 0.271 5.577 -0.018 -0.131 -1.796
0.298 -0.202 -1.623 -0.313 -0.018 0.531 0.136 0.006
-0.504 0.341 -0.314 -1.688 -0.131 0.136 0.551 0.055
0.057 -0.039 -0.018 -0.131 -1.796 0.006 0.055 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 1178.68678 2134.54365 1307.18318 9.47299 -201.67606 -240.17431
Hartree 1745.12755 2735.47752 2057.73120 -12.00896 -178.33078 -198.48485
E(xc) -215.70051 -215.44191 -215.57087 0.24790 -0.01964 -0.01656
Local -3481.55365 -5439.25880 -3938.42858 3.38165 382.21017 436.36647
n-local -87.84956 -93.90550 -95.52189 -1.80290 -1.55446 -1.87471
augment 13.56398 15.40397 15.67957 0.42691 0.22698 0.47017
Kinetic 843.69604 859.00517 864.51805 0.17851 -0.84771 3.77763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0852178 -3.2317439 -3.4651811 -0.1039050 0.0085005 0.0638375
in kB -0.4119222 -0.4314856 -0.4626529 -0.0138728 0.0011349 0.0085232
external PRESSURE = -0.4353535 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.297E+02 0.496E+02 0.111E+02 0.307E+02 -.517E+02 -.270E-01 -.968E+00 0.215E+01 0.167E-02 -.833E-02 0.415E-02
0.162E+02 -.512E+01 0.143E+03 -.170E+02 0.280E+01 -.141E+03 0.818E+00 0.245E+01 -.212E+01 -.364E-02 -.549E-02 -.623E-02
-.647E+02 -.186E+03 0.864E+02 0.648E+02 0.186E+03 -.865E+02 -.202E+00 -.389E+00 0.154E+00 -.842E-03 0.133E-02 -.701E-02
0.891E+02 0.212E+03 -.714E+02 -.912E+02 -.217E+03 0.751E+02 0.207E+01 0.502E+01 -.373E+01 0.561E-02 -.304E-02 -.117E-02
-.234E+03 0.602E+02 0.245E+02 0.240E+03 -.620E+02 -.269E+02 -.598E+01 0.183E+01 0.239E+01 -.172E-02 -.765E-02 0.700E-02
0.221E+03 -.976E+02 -.338E+02 -.227E+03 0.996E+02 0.330E+02 0.621E+01 -.199E+01 0.780E+00 0.414E-02 -.412E-02 0.546E-02
0.162E+02 0.181E+02 0.817E+02 -.177E+02 -.205E+02 -.867E+02 0.148E+01 0.239E+01 0.487E+01 -.158E-03 -.767E-03 -.400E-03
-.136E+02 -.505E+02 0.616E+02 0.142E+02 0.533E+02 -.664E+02 -.616E+00 -.288E+01 0.481E+01 -.177E-04 0.942E-04 -.827E-03
-.284E+02 -.619E+02 -.323E+02 0.300E+02 0.646E+02 0.370E+02 -.160E+01 -.268E+01 -.474E+01 0.578E-03 0.663E-03 0.445E-03
-.343E+02 0.760E+02 -.163E+02 0.383E+02 -.797E+02 0.171E+02 -.408E+01 0.374E+01 -.761E+00 0.504E-03 0.161E-03 -.245E-03
0.356E+02 0.190E+02 -.705E+02 -.372E+02 -.171E+02 0.755E+02 0.161E+01 -.185E+01 -.502E+01 0.105E-02 -.528E-03 0.733E-04
0.631E+02 0.575E+02 0.223E+02 -.675E+02 -.601E+02 -.248E+02 0.438E+01 0.258E+01 0.246E+01 0.864E-03 -.363E-03 -.224E-03
-.448E+02 0.722E+02 -.831E+01 0.456E+02 -.777E+02 0.907E+01 -.834E+00 0.546E+01 -.762E+00 -.214E-03 -.125E-02 0.821E-03
-.464E+02 -.139E+01 0.659E+02 0.467E+02 0.249E+01 -.713E+02 -.319E+00 -.111E+01 0.542E+01 0.281E-03 -.140E-02 -.551E-03
-.792E+02 -.255E+02 -.298E+02 0.833E+02 0.284E+02 0.324E+02 -.415E+01 -.283E+01 -.259E+01 0.548E-03 -.727E-03 0.116E-02
0.764E+02 0.333E+02 -.133E+02 -.799E+02 -.376E+02 0.137E+02 0.348E+01 0.429E+01 -.361E+00 0.244E-03 -.118E-02 0.775E-03
0.435E+02 -.561E+02 -.528E+02 -.450E+02 0.598E+02 0.568E+02 0.141E+01 -.375E+01 -.398E+01 0.353E-03 -.598E-03 0.603E-03
0.459E+02 -.460E+02 0.505E+02 -.465E+02 0.484E+02 -.554E+02 0.675E+00 -.241E+01 0.495E+01 0.206E-04 -.416E-03 -.634E-04
0.707E+02 0.146E+03 0.209E+03 -.724E+02 -.145E+03 -.243E+03 0.171E+01 -.781E+00 0.342E+02 0.166E-02 -.355E-02 -.137E-02
-.140E+03 -.141E+02 -.211E+03 0.135E+03 0.219E+02 0.244E+03 0.528E+01 -.784E+01 -.334E+02 -.103E-02 -.334E-03 0.137E-01
0.255E+02 -.114E+03 -.230E+03 -.679E+01 0.119E+03 0.260E+03 -.187E+02 -.485E+01 -.298E+02 0.956E-03 0.221E-02 0.114E-01
-----------------------------------------------------------------------------------------------
0.733E+01 0.661E+01 0.251E+02 -.426E-13 0.284E-13 -.114E-12 -.734E+01 -.657E+01 -.251E+02 0.109E-01 -.353E-01 0.275E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24521 10.40488 10.27552 -0.018821 0.075189 -0.011124
6.45851 11.38210 8.70386 0.089259 0.124193 0.072733
6.96011 12.62843 8.67613 -0.036902 -0.037969 0.006426
5.13285 7.93938 10.61650 0.020173 0.000875 -0.001306
8.89379 9.81342 10.53143 -0.057159 0.009371 -0.042584
3.96209 11.54877 11.18170 -0.036989 0.023221 -0.008148
6.17243 10.92025 7.75412 -0.041007 -0.032468 -0.054522
7.08138 13.19154 7.74296 -0.004756 -0.039716 0.053814
7.27062 13.14682 9.59098 -0.015650 -0.020685 -0.047060
5.94066 7.20436 10.76536 -0.004003 -0.008053 -0.001042
4.81637 8.31586 11.60379 -0.004929 0.008075 -0.001247
4.27979 7.43791 10.13722 -0.006002 -0.031559 0.007942
9.05422 8.73260 10.68087 -0.005555 0.015706 -0.007296
8.94382 10.03484 9.44921 -0.001070 -0.012540 0.072618
9.70136 10.36448 11.03569 0.012711 -0.013298 0.008335
3.27348 10.68804 11.25186 0.028182 0.016098 -0.017053
3.68774 12.27956 11.95705 -0.001210 -0.010422 -0.013127
3.83535 12.02315 10.19198 -0.004722 -0.009304 0.029229
5.56906 8.99124 9.75455 0.002908 -0.010372 0.015281
7.65172 10.21519 11.10780 0.057483 -0.027222 -0.038550
5.31123 11.15255 11.41240 0.028061 -0.019119 -0.023321
-----------------------------------------------------------------------------------
total drift: 0.002357 0.005787 0.006370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5341243375 eV
energy without entropy= -116.5459099005 energy(sigma->0) = -116.53805286
d Force =-0.2166245E-03[-0.714E-03, 0.280E-03] d Energy =-0.2253816E-03 0.876E-05
d Force = 0.1235220E+01[ 0.125E+01, 0.122E+01] d Ewald = 0.1235225E+01-0.510E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6525185E-04 (-0.2578149E-01)
number of electron 53.9999998 magnetization -0.0000001
augmentation part 2.4831398 magnetization -0.0000000
free energy = -0.116534058947E+03 energy without entropy= -0.116545836720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3239157E-03 (-0.4781319E-03)
number of electron 53.9999998 magnetization -0.0000001
augmentation part 2.4827450 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
1.1213
free energy = -0.116534382862E+03 energy without entropy= -0.116546154269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.9440324E-05 (-0.1623368E-04)
number of electron 53.9999998 magnetization -0.0000001
augmentation part 2.4828151 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
0.9754 2.3305
free energy = -0.116534373422E+03 energy without entropy= -0.116546144874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2241282E-04 (-0.9397802E-05)
number of electron 53.9999998 magnetization -0.0000000
augmentation part 2.4830870 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
2.3834 0.9247 0.9247
free energy = -0.116534395835E+03 energy without entropy= -0.116546169110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1419531E-05 (-0.1718710E-05)
number of electron 53.9999998 magnetization -0.0000000
augmentation part 2.4830870 magnetization -0.0000000
free energy = -0.116534397254E+03 energy without entropy= -0.116546169632E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4253 3 -58.8459 4 -59.5704 5 -59.5273
6 -59.5333 7 -41.8981 8 -42.0445 9 -42.0104 10 -41.8277
11 -41.8751 12 -41.8526 13 -41.7692 14 -41.8195 15 -41.7695
16 -41.7857 17 -41.7943 18 -41.8053 19 -80.3266 20 -80.2449
21 -80.2454
E-fermi : -6.0393 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 -25.4521 1.00000
2 -24.8041 1.00000
3 -24.7558 1.00000
4 -18.7748 1.00000
5 -17.1305 1.00000
6 -16.7064 1.00000
7 -16.4163 1.00000
8 -14.1559 1.00000
9 -12.9135 1.00000
10 -11.8464 1.00000
11 -11.5703 1.00000
12 -11.3843 1.00000
13 -10.8713 1.00000
14 -10.8056 1.00000
15 -10.6697 1.00000
16 -10.5019 1.00000
17 -10.4157 1.00000
18 -10.2259 1.00000
19 -9.6483 1.00000
20 -8.2844 1.00000
21 -7.7365 1.00000
22 -7.5109 1.00000
23 -6.9075 1.00000
24 -6.8092 1.00000
25 -6.7169 1.00001
26 -6.6135 1.00019
27 -6.2075 0.99980
28 -1.6297 -0.00000
29 -0.5402 0.00000
30 -0.1931 0.00000
31 -0.1392 0.00000
32 0.0475 0.00000
33 0.1004 0.00000
34 0.1078 0.00000
35 0.2450 0.00000
36 0.2923 0.00000
37 0.3020 0.00000
38 0.3540 0.00000
39 0.4526 0.00000
40 0.4640 0.00000
41 0.4696 0.00000
42 0.4785 0.00000
43 0.5029 0.00000
44 0.5200 0.00000
45 0.5538 0.00000
46 0.5921 0.00000
47 0.6506 0.00000
48 0.6743 0.00000
49 0.7005 0.00000
50 0.7159 0.00000
51 0.7424 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 -25.4521 1.00000
2 -24.8041 1.00000
3 -24.7558 1.00000
4 -18.7748 1.00000
5 -17.1305 1.00000
6 -16.7064 1.00000
7 -16.4163 1.00000
8 -14.1559 1.00000
9 -12.9135 1.00000
10 -11.8464 1.00000
11 -11.5703 1.00000
12 -11.3843 1.00000
13 -10.8713 1.00000
14 -10.8056 1.00000
15 -10.6697 1.00000
16 -10.5019 1.00000
17 -10.4157 1.00000
18 -10.2259 1.00000
19 -9.6483 1.00000
20 -8.2844 1.00000
21 -7.7365 1.00000
22 -7.5109 1.00000
23 -6.9075 1.00000
24 -6.8092 1.00000
25 -6.7169 1.00001
26 -6.6135 1.00019
27 -6.2075 0.99980
28 -1.6297 -0.00000
29 -0.5402 0.00000
30 -0.1931 0.00000
31 -0.1392 0.00000
32 0.0475 0.00000
33 0.1004 0.00000
34 0.1078 0.00000
35 0.2450 0.00000
36 0.2923 0.00000
37 0.3020 0.00000
38 0.3540 0.00000
39 0.4526 0.00000
40 0.4641 0.00000
41 0.4696 0.00000
42 0.4785 0.00000
43 0.5029 0.00000
44 0.5200 0.00000
45 0.5538 0.00000
46 0.5921 0.00000
47 0.6506 0.00000
48 0.6743 0.00000
49 0.7005 0.00000
50 0.7159 0.00000
51 0.7425 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 -0.008 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
11.575 -5.968 -0.695 1.202 -0.133 0.297 -0.507 0.059
-5.968 3.266 0.509 -0.887 0.096 -0.201 0.343 -0.039
-0.695 0.509 5.191 0.619 0.048 -1.624 -0.313 -0.017
1.202 -0.887 0.619 5.397 0.262 -0.312 -1.690 -0.128
-0.133 0.096 0.048 0.262 5.580 -0.017 -0.128 -1.798
0.297 -0.201 -1.624 -0.312 -0.017 0.532 0.136 0.005
-0.507 0.343 -0.313 -1.690 -0.128 0.136 0.551 0.054
0.059 -0.039 -0.017 -0.128 -1.798 0.005 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 1180.03221 2135.42549 1305.84538 10.36106 -202.63459 -241.34336
Hartree 1746.44462 2736.23596 2056.54960 -11.23912 -178.82151 -199.01801
E(xc) -215.71248 -215.45410 -215.58406 0.24864 -0.01997 -0.01660
Local -3484.23682 -5440.87295 -3935.85115 1.73517 383.56170 437.97366
n-local -87.86685 -93.93209 -95.55262 -1.80200 -1.56802 -1.90099
augment 13.56791 15.40969 15.68621 0.42583 0.23253 0.47546
Kinetic 843.75839 859.07938 864.62787 0.16768 -0.77988 3.83805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0688666 -3.1644615 -3.3346113 -0.1027469 -0.0297432 0.0082116
in kB -0.4097390 -0.4225024 -0.4452199 -0.0137182 -0.0039712 0.0010964
external PRESSURE = -0.4258204 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.296E+02 0.498E+02 0.110E+02 0.307E+02 -.520E+02 -.710E-02 -.102E+01 0.214E+01 -.451E-03 0.337E-02 -.290E-02
0.161E+02 -.495E+01 0.144E+03 -.169E+02 0.258E+01 -.142E+03 0.782E+00 0.243E+01 -.214E+01 0.361E-02 0.204E-02 0.516E-02
-.646E+02 -.186E+03 0.862E+02 0.647E+02 0.187E+03 -.863E+02 -.188E+00 -.400E+00 0.151E+00 0.135E-02 -.257E-02 0.518E-02
0.894E+02 0.212E+03 -.714E+02 -.914E+02 -.217E+03 0.751E+02 0.206E+01 0.501E+01 -.373E+01 -.302E-02 0.653E-03 0.910E-03
-.234E+03 0.599E+02 0.245E+02 0.240E+03 -.617E+02 -.270E+02 -.598E+01 0.181E+01 0.242E+01 0.226E-02 0.371E-02 -.518E-02
0.221E+03 -.978E+02 -.338E+02 -.227E+03 0.998E+02 0.330E+02 0.622E+01 -.201E+01 0.781E+00 -.225E-02 0.101E-02 -.387E-02
0.162E+02 0.180E+02 0.817E+02 -.177E+02 -.204E+02 -.865E+02 0.147E+01 0.237E+01 0.485E+01 0.292E-03 0.677E-04 0.421E-03
-.136E+02 -.506E+02 0.616E+02 0.143E+02 0.534E+02 -.664E+02 -.626E+00 -.290E+01 0.481E+01 0.165E-03 -.260E-03 0.541E-03
-.284E+02 -.619E+02 -.324E+02 0.300E+02 0.646E+02 0.371E+02 -.161E+01 -.268E+01 -.475E+01 -.198E-03 -.807E-03 -.393E-03
-.341E+02 0.761E+02 -.163E+02 0.382E+02 -.798E+02 0.171E+02 -.407E+01 0.376E+01 -.764E+00 -.140E-03 -.294E-03 0.183E-03
0.355E+02 0.189E+02 -.705E+02 -.371E+02 -.171E+02 0.755E+02 0.160E+01 -.186E+01 -.502E+01 -.476E-03 -.454E-04 -.851E-04
0.632E+02 0.574E+02 0.222E+02 -.676E+02 -.600E+02 -.246E+02 0.439E+01 0.258E+01 0.244E+01 -.329E-03 -.147E-04 0.183E-03
-.451E+02 0.721E+02 -.846E+01 0.459E+02 -.776E+02 0.922E+01 -.860E+00 0.545E+01 -.777E+00 0.199E-03 0.547E-03 -.581E-03
-.464E+02 -.130E+01 0.660E+02 0.467E+02 0.240E+01 -.714E+02 -.314E+00 -.111E+01 0.544E+01 -.304E-04 0.547E-03 0.569E-03
-.791E+02 -.258E+02 -.297E+02 0.832E+02 0.286E+02 0.323E+02 -.413E+01 -.284E+01 -.258E+01 -.225E-03 0.744E-04 -.865E-03
0.765E+02 0.333E+02 -.135E+02 -.799E+02 -.376E+02 0.138E+02 0.349E+01 0.429E+01 -.373E+00 -.356E-05 0.348E-03 -.526E-03
0.435E+02 -.562E+02 -.527E+02 -.449E+02 0.600E+02 0.566E+02 0.140E+01 -.377E+01 -.397E+01 -.252E-03 0.126E-03 -.361E-03
0.459E+02 -.459E+02 0.506E+02 -.466E+02 0.483E+02 -.555E+02 0.678E+00 -.240E+01 0.497E+01 0.699E-04 -.726E-04 0.108E-03
0.704E+02 0.146E+03 0.209E+03 -.720E+02 -.146E+03 -.243E+03 0.162E+01 -.771E+00 0.342E+02 0.199E-03 -.475E-03 0.154E-02
-.140E+03 -.134E+02 -.211E+03 0.134E+03 0.211E+02 0.244E+03 0.535E+01 -.769E+01 -.334E+02 0.176E-02 -.353E-02 -.106E-01
0.258E+02 -.114E+03 -.231E+03 -.723E+01 0.119E+03 0.260E+03 -.186E+02 -.477E+01 -.299E+02 0.498E-03 -.600E-02 -.901E-02
-----------------------------------------------------------------------------------------------
0.729E+01 0.652E+01 0.253E+02 -.142E-13 0.711E-13 0.284E-12 -.730E+01 -.651E+01 -.252E+02 0.302E-02 -.158E-02 -.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24495 10.40431 10.27443 0.002368 0.041113 -0.001774
6.46042 11.38259 8.70489 0.041367 0.061359 0.003963
6.96071 12.62859 8.67932 -0.021155 -0.024736 0.002113
5.13127 7.93899 10.61684 -0.002772 -0.010634 0.012862
8.89423 9.81506 10.52963 -0.025579 0.002715 0.006481
3.96194 11.54867 11.18011 -0.019354 0.005655 0.000035
6.17337 10.92163 7.75278 -0.021409 -0.007542 -0.002283
7.08333 13.19207 7.74757 -0.004693 -0.023424 0.030311
7.27097 13.14516 9.59430 -0.009310 -0.006032 -0.023045
5.93624 7.20100 10.76594 0.004869 -0.003300 -0.003841
4.81624 8.31654 11.60437 -0.002011 0.005836 -0.002861
4.27582 7.43816 10.13983 0.006479 -0.016697 0.005146
9.05980 8.73529 10.68186 -0.009235 0.014862 -0.010200
8.94291 10.03414 9.44821 0.001367 -0.005174 0.032930
9.70063 10.37003 11.03298 0.001340 -0.019859 -0.002887
3.27255 10.68899 11.25288 0.024879 0.012587 -0.014020
3.68918 12.28186 11.95337 -0.000468 -0.006571 -0.007021
3.83510 12.01978 10.18937 -0.002665 -0.001231 0.017134
5.56932 8.98953 9.75516 0.003633 -0.005999 -0.003554
7.65181 10.21269 11.10610 0.034132 -0.017033 -0.031366
5.31102 11.15027 11.41104 -0.001785 0.004105 -0.008125
-----------------------------------------------------------------------------------
total drift: 0.000680 0.010685 0.005747
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5343972544 eV
energy without entropy= -116.5461696324 energy(sigma->0) = -116.53832138
d Force = 0.2421171E-03[-0.281E-04, 0.512E-03] d Energy = 0.2729169E-03-0.308E-04
d Force =-0.8894685E+00[-0.883E+00,-0.896E+00] d Ewald =-0.8894704E+00 0.190E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1374950E-03 (-0.1985941E-02)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4829936 magnetization -0.0000000
free energy = -0.116534533330E+03 energy without entropy= -0.116546310977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2436823E-04 (-0.3633987E-04)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4830437 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
1.1369
free energy = -0.116534557698E+03 energy without entropy= -0.116546335260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1070533E-05 (-0.1656815E-05)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4830437 magnetization -0.0000001
free energy = -0.116534556628E+03 energy without entropy= -0.116546333645E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4250 3 -58.8452 4 -59.5694 5 -59.5269
6 -59.5334 7 -41.8978 8 -42.0442 9 -42.0079 10 -41.8276
11 -41.8763 12 -41.8533 13 -41.7700 14 -41.8168 15 -41.7696
16 -41.7890 17 -41.7961 18 -41.8059 19 -80.3251 20 -80.2459
21 -80.2459
E-fermi : -6.0399 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 -25.4516 1.00000
2 -24.8034 1.00000
3 -24.7574 1.00000
4 -18.7791 1.00000
5 -17.1308 1.00000
6 -16.7060 1.00000
7 -16.4168 1.00000
8 -14.1544 1.00000
9 -12.9137 1.00000
10 -11.8449 1.00000
11 -11.5712 1.00000
12 -11.3848 1.00000
13 -10.8719 1.00000
14 -10.8064 1.00000
15 -10.6709 1.00000
16 -10.5026 1.00000
17 -10.4169 1.00000
18 -10.2271 1.00000
19 -9.6501 1.00000
20 -8.2822 1.00000
21 -7.7366 1.00000
22 -7.5105 1.00000
23 -6.9097 1.00000
24 -6.8087 1.00000
25 -6.7163 1.00001
26 -6.6130 1.00019
27 -6.2080 0.99980
28 -1.6258 -0.00000
29 -0.5400 0.00000
30 -0.1927 0.00000
31 -0.1403 0.00000
32 0.0475 0.00000
33 0.0992 0.00000
34 0.1078 0.00000
35 0.2440 0.00000
36 0.2931 0.00000
37 0.3017 0.00000
38 0.3540 0.00000
39 0.4531 0.00000
40 0.4638 0.00000
41 0.4680 0.00000
42 0.4788 0.00000
43 0.5021 0.00000
44 0.5197 0.00000
45 0.5538 0.00000
46 0.5927 0.00000
47 0.6509 0.00000
48 0.6748 0.00000
49 0.6991 0.00000
50 0.7155 0.00000
51 0.7432 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 -25.4516 1.00000
2 -24.8034 1.00000
3 -24.7574 1.00000
4 -18.7791 1.00000
5 -17.1308 1.00000
6 -16.7060 1.00000
7 -16.4168 1.00000
8 -14.1544 1.00000
9 -12.9137 1.00000
10 -11.8449 1.00000
11 -11.5712 1.00000
12 -11.3848 1.00000
13 -10.8719 1.00000
14 -10.8064 1.00000
15 -10.6709 1.00000
16 -10.5026 1.00000
17 -10.4169 1.00000
18 -10.2271 1.00000
19 -9.6501 1.00000
20 -8.2822 1.00000
21 -7.7366 1.00000
22 -7.5105 1.00000
23 -6.9097 1.00000
24 -6.8087 1.00000
25 -6.7163 1.00001
26 -6.6130 1.00019
27 -6.2080 0.99980
28 -1.6258 -0.00000
29 -0.5400 0.00000
30 -0.1927 0.00000
31 -0.1403 0.00000
32 0.0475 0.00000
33 0.0992 0.00000
34 0.1078 0.00000
35 0.2439 0.00000
36 0.2931 0.00000
37 0.3017 0.00000
38 0.3540 0.00000
39 0.4531 0.00000
40 0.4638 0.00000
41 0.4680 0.00000
42 0.4788 0.00000
43 0.5021 0.00000
44 0.5197 0.00000
45 0.5538 0.00000
46 0.5927 0.00000
47 0.6509 0.00000
48 0.6748 0.00000
49 0.6991 0.00000
50 0.7155 0.00000
51 0.7432 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 38.252 -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 15.165
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 15.165
total augmentation occupancy for first ion, spin component: 1
11.568 -5.964 -0.692 1.202 -0.133 0.296 -0.507 0.058
-5.964 3.263 0.507 -0.887 0.096 -0.200 0.343 -0.039
-0.692 0.507 5.186 0.619 0.046 -1.623 -0.312 -0.016
1.202 -0.887 0.619 5.394 0.260 -0.312 -1.689 -0.127
-0.133 0.096 0.046 0.260 5.578 -0.016 -0.127 -1.797
0.296 -0.200 -1.623 -0.312 -0.016 0.532 0.136 0.005
-0.507 0.343 -0.312 -1.689 -0.127 0.136 0.551 0.054
0.058 -0.039 -0.016 -0.127 -1.797 0.005 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 1179.83892 2135.36962 1306.04651 10.00966 -202.48040 -241.21722
Hartree 1746.20235 2736.12769 2056.83288 -11.51194 -178.77115 -198.91088
E(xc) -215.71649 -215.45803 -215.58854 0.24850 -0.01952 -0.01644
Local -3483.78868 -5440.67315 -3936.36843 2.36498 383.38206 437.74371
n-local -87.88366 -93.94682 -95.56380 -1.80730 -1.56638 -1.89890
augment 13.56619 15.40745 15.68434 0.42649 0.23145 0.47483
Kinetic 843.78830 859.10572 864.66639 0.17767 -0.80293 3.82790
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0489059 -3.1233673 -3.3465024 -0.0919363 -0.0268586 0.0030151
in kB -0.4070740 -0.4170157 -0.4468075 -0.0122749 -0.0035860 0.0004026
external PRESSURE = -0.4236324 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.297E+02 0.497E+02 0.110E+02 0.307E+02 -.519E+02 -.632E-02 -.102E+01 0.214E+01 -.638E-03 0.554E-06 0.105E-02
0.162E+02 -.483E+01 0.144E+03 -.169E+02 0.244E+01 -.141E+03 0.777E+00 0.241E+01 -.214E+01 0.833E-03 -.358E-02 0.404E-02
-.646E+02 -.186E+03 0.862E+02 0.648E+02 0.187E+03 -.864E+02 -.182E+00 -.385E+00 0.153E+00 0.395E-02 0.358E-02 0.688E-02
0.893E+02 0.212E+03 -.714E+02 -.913E+02 -.217E+03 0.751E+02 0.206E+01 0.501E+01 -.373E+01 -.520E-02 -.229E-03 0.239E-02
-.234E+03 0.600E+02 0.245E+02 0.240E+03 -.618E+02 -.270E+02 -.597E+01 0.182E+01 0.241E+01 0.262E-02 0.543E-02 -.326E-02
0.221E+03 -.977E+02 -.338E+02 -.227E+03 0.997E+02 0.330E+02 0.622E+01 -.200E+01 0.780E+00 -.474E-03 -.813E-04 -.363E-02
0.162E+02 0.180E+02 0.817E+02 -.177E+02 -.204E+02 -.865E+02 0.147E+01 0.238E+01 0.485E+01 0.181E-03 -.246E-03 -.251E-03
-.136E+02 -.506E+02 0.616E+02 0.143E+02 0.534E+02 -.664E+02 -.625E+00 -.289E+01 0.481E+01 0.693E-03 0.741E-03 0.100E-02
-.285E+02 -.620E+02 -.324E+02 0.300E+02 0.646E+02 0.371E+02 -.161E+01 -.268E+01 -.475E+01 0.929E-04 -.497E-03 0.798E-03
-.342E+02 0.761E+02 -.163E+02 0.382E+02 -.798E+02 0.170E+02 -.407E+01 0.375E+01 -.762E+00 -.154E-02 -.704E-03 0.458E-03
0.355E+02 0.189E+02 -.705E+02 -.371E+02 -.171E+02 0.755E+02 0.161E+01 -.186E+01 -.502E+01 -.556E-03 -.153E-03 -.236E-03
0.632E+02 0.574E+02 0.222E+02 -.676E+02 -.600E+02 -.247E+02 0.439E+01 0.258E+01 0.245E+01 -.811E-03 0.290E-03 0.109E-02
-.450E+02 0.722E+02 -.841E+01 0.458E+02 -.776E+02 0.917E+01 -.854E+00 0.546E+01 -.772E+00 0.130E-02 0.238E-03 -.292E-04
-.464E+02 -.133E+01 0.660E+02 0.467E+02 0.243E+01 -.714E+02 -.317E+00 -.111E+01 0.544E+01 0.146E-03 0.565E-03 -.399E-04
-.791E+02 -.257E+02 -.298E+02 0.832E+02 0.285E+02 0.323E+02 -.413E+01 -.284E+01 -.258E+01 -.155E-03 0.154E-02 -.976E-03
0.765E+02 0.333E+02 -.134E+02 -.799E+02 -.376E+02 0.138E+02 0.349E+01 0.429E+01 -.369E+00 -.478E-03 -.288E-03 -.176E-03
0.435E+02 -.562E+02 -.527E+02 -.449E+02 0.600E+02 0.567E+02 0.140E+01 -.377E+01 -.398E+01 0.936E-04 0.635E-03 -.673E-03
0.459E+02 -.459E+02 0.506E+02 -.466E+02 0.483E+02 -.555E+02 0.677E+00 -.241E+01 0.497E+01 -.319E-04 -.663E-03 -.615E-03
0.705E+02 0.146E+03 0.209E+03 -.721E+02 -.146E+03 -.243E+03 0.163E+01 -.768E+00 0.342E+02 -.610E-03 -.687E-02 0.911E-02
-.140E+03 -.136E+02 -.211E+03 0.134E+03 0.213E+02 0.244E+03 0.536E+01 -.773E+01 -.334E+02 -.850E-02 -.860E-02 -.137E-02
0.257E+02 -.114E+03 -.231E+03 -.714E+01 0.119E+03 0.260E+03 -.186E+02 -.479E+01 -.299E+02 -.821E-03 -.139E-01 -.570E-02
-----------------------------------------------------------------------------------------------
0.727E+01 0.657E+01 0.252E+02 0.142E-13 0.426E-13 0.171E-12 -.726E+01 -.654E+01 -.252E+02 -.990E-02 -.228E-01 0.985E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24505 10.40489 10.27472 -0.000346 0.036260 -0.007772
6.46031 11.38307 8.70464 0.026746 0.019790 0.013645
6.96032 12.62829 8.67844 -0.005152 0.016308 0.004824
5.13169 7.93899 10.61687 0.007152 -0.003531 0.003497
8.89384 9.81463 10.53020 -0.018488 0.002446 -0.008013
3.96179 11.54876 11.18056 -0.013173 0.010762 -0.002007
6.17288 10.92116 7.75314 -0.021249 -0.006572 -0.003637
7.08273 13.19168 7.74658 -0.004526 -0.024031 0.030508
7.27077 13.14557 9.59313 -0.010238 -0.008591 -0.025651
5.93754 7.20192 10.76574 0.002451 -0.004743 -0.001636
4.81625 8.31640 11.60418 -0.003389 0.006645 0.000352
4.27700 7.43792 10.13915 0.002128 -0.020569 0.006144
9.05813 8.73468 10.68148 -0.007559 0.011013 -0.008753
8.94318 10.03428 9.44882 0.001395 -0.005462 0.035275
9.70085 10.36827 11.03371 0.004245 -0.017534 0.000506
3.27307 10.68885 11.25245 0.019349 0.007020 -0.013588
3.68877 12.28115 11.95433 -0.002297 -0.004476 -0.004965
3.83514 12.02071 10.19028 -0.004527 -0.000598 0.015539
5.56928 8.98995 9.75495 0.005931 0.000287 0.004303
7.65213 10.21322 11.10626 0.017756 -0.013168 -0.028124
5.31107 11.15095 11.41134 0.003792 -0.001255 -0.010446
-----------------------------------------------------------------------------------
total drift: 0.001756 0.005691 0.002780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5345566276 eV
energy without entropy= -116.5463336447 energy(sigma->0) = -116.53848230
d Force = 0.1609164E-03[ 0.125E-03, 0.197E-03] d Energy = 0.1593732E-03 0.154E-05
d Force = 0.4803119E-01[ 0.485E-01, 0.475E-01] d Ewald = 0.4803113E-01 0.614E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000159 1 .order -0.000161 -0.000197 -0.000125
(g-gl).g = 0.885E-03 g.g = 0.899E-03 gl.gl = 0.141E-02
g(Force) = 0.899E-03 g(Stress)= 0.000E+00 ortho = 0.600E-04
gamma = 0.62660
trial = 0.21058
opt step = 0.57100 (harmonic = 0.57100) maximal distance =0.00351857
next E = -116.534665 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4439862E-04 (-0.5780612E-02)
number of electron 53.9999995 magnetization -0.0000000
augmentation part 2.4831722 magnetization -0.0000001
free energy = -0.116534602097E+03 energy without entropy= -0.116546389276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6835076E-04 (-0.1048280E-03)
number of electron 53.9999995 magnetization -0.0000000
augmentation part 2.4832857 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
1.1531
free energy = -0.116534670447E+03 energy without entropy= -0.116546457519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2990581E-05 (-0.4486117E-05)
number of electron 53.9999995 magnetization -0.0000000
augmentation part 2.4832857 magnetization -0.0000001
free energy = -0.116534667457E+03 energy without entropy= -0.116546453484E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7824 2 -58.4233 3 -58.8423 4 -59.5687 5 -59.5252
6 -59.5331 7 -41.8973 8 -42.0427 9 -42.0034 10 -41.8284
11 -41.8795 12 -41.8560 13 -41.7713 14 -41.8124 15 -41.7702
16 -41.7945 17 -41.7987 18 -41.8069 19 -80.3226 20 -80.2484
21 -80.2469
E-fermi : -6.0410 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 -25.4509 1.00000
2 -24.8027 1.00000
3 -24.7599 1.00000
4 -18.7851 1.00000
5 -17.1314 1.00000
6 -16.7060 1.00000
7 -16.4176 1.00000
8 -14.1513 1.00000
9 -12.9141 1.00000
10 -11.8427 1.00000
11 -11.5729 1.00000
12 -11.3851 1.00000
13 -10.8730 1.00000
14 -10.8078 1.00000
15 -10.6727 1.00000
16 -10.5041 1.00000
17 -10.4191 1.00000
18 -10.2293 1.00000
19 -9.6524 1.00000
20 -8.2782 1.00000
21 -7.7369 1.00000
22 -7.5099 1.00000
23 -6.9130 1.00000
24 -6.8078 1.00000
25 -6.7154 1.00001
26 -6.6123 1.00020
27 -6.2092 0.99979
28 -1.6187 -0.00000
29 -0.5394 0.00000
30 -0.1910 0.00000
31 -0.1419 0.00000
32 0.0471 0.00000
33 0.0988 0.00000
34 0.1083 0.00000
35 0.2430 0.00000
36 0.2910 0.00000
37 0.3009 0.00000
38 0.3547 0.00000
39 0.4543 0.00000
40 0.4625 0.00000
41 0.4651 0.00000
42 0.4792 0.00000
43 0.5010 0.00000
44 0.5194 0.00000
45 0.5517 0.00000
46 0.5912 0.00000
47 0.6484 0.00000
48 0.6723 0.00000
49 0.6973 0.00000
50 0.7130 0.00000
51 0.7412 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 -25.4509 1.00000
2 -24.8027 1.00000
3 -24.7599 1.00000
4 -18.7851 1.00000
5 -17.1314 1.00000
6 -16.7060 1.00000
7 -16.4176 1.00000
8 -14.1513 1.00000
9 -12.9141 1.00000
10 -11.8427 1.00000
11 -11.5729 1.00000
12 -11.3851 1.00000
13 -10.8730 1.00000
14 -10.8078 1.00000
15 -10.6727 1.00000
16 -10.5041 1.00000
17 -10.4191 1.00000
18 -10.2293 1.00000
19 -9.6524 1.00000
20 -8.2782 1.00000
21 -7.7369 1.00000
22 -7.5099 1.00000
23 -6.9130 1.00000
24 -6.8078 1.00000
25 -6.7154 1.00001
26 -6.6123 1.00020
27 -6.2092 0.99979
28 -1.6187 -0.00000
29 -0.5395 0.00000
30 -0.1911 0.00000
31 -0.1419 0.00000
32 0.0471 0.00000
33 0.0987 0.00000
34 0.1083 0.00000
35 0.2429 0.00000
36 0.2910 0.00000
37 0.3008 0.00000
38 0.3547 0.00000
39 0.4543 0.00000
40 0.4625 0.00000
41 0.4651 0.00000
42 0.4792 0.00000
43 0.5010 0.00000
44 0.5194 0.00000
45 0.5517 0.00000
46 0.5912 0.00000
47 0.6484 0.00000
48 0.6723 0.00000
49 0.6972 0.00000
50 0.7130 0.00000
51 0.7412 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 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.353 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 -0.001
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 -0.001 0.003 15.165
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 4.353 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 -0.001
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 -0.001 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.554 -5.956 -0.688 1.203 -0.131 0.294 -0.507 0.058
-5.956 3.258 0.504 -0.887 0.094 -0.199 0.343 -0.039
-0.688 0.504 5.178 0.619 0.044 -1.620 -0.312 -0.015
1.203 -0.887 0.619 5.390 0.260 -0.312 -1.688 -0.127
-0.131 0.094 0.044 0.260 5.574 -0.015 -0.127 -1.796
0.294 -0.199 -1.620 -0.312 -0.015 0.530 0.136 0.004
-0.507 0.343 -0.312 -1.688 -0.127 0.136 0.550 0.054
0.058 -0.039 -0.015 -0.127 -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 1179.50608 2135.27456 1306.38986 9.40876 -202.21683 -241.00127
Hartree 1745.78919 2735.94011 2057.32182 -11.97736 -178.67626 -198.72099
E(xc) -215.72348 -215.46482 -215.59631 0.24836 -0.01875 -0.01620
Local -3483.01688 -5440.31513 -3937.25077 3.44482 383.06382 437.34191
n-local -87.91404 -93.97834 -95.58037 -1.81565 -1.56177 -1.89643
augment 13.56551 15.40566 15.68333 0.42759 0.22976 0.47368
Kinetic 843.83894 859.15244 864.73099 0.19581 -0.84260 3.80929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0105343 -3.0413800 -3.3573129 -0.0676711 -0.0226195 -0.0100037
in kB -0.4019508 -0.4060692 -0.4482509 -0.0090351 -0.0030200 -0.0013356
external PRESSURE = -0.4187570 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.297E+02 0.496E+02 0.110E+02 0.307E+02 -.518E+02 -.580E-02 -.103E+01 0.214E+01 -.771E-03 -.172E-02 0.229E-02
0.163E+02 -.462E+01 0.143E+03 -.170E+02 0.220E+01 -.141E+03 0.769E+00 0.238E+01 -.213E+01 0.153E-02 -.539E-02 0.643E-02
-.647E+02 -.186E+03 0.864E+02 0.649E+02 0.187E+03 -.865E+02 -.175E+00 -.361E+00 0.155E+00 0.599E-02 0.519E-02 0.107E-01
0.892E+02 0.212E+03 -.714E+02 -.912E+02 -.217E+03 0.751E+02 0.207E+01 0.501E+01 -.374E+01 -.773E-02 -.115E-02 0.428E-02
-.234E+03 0.602E+02 0.245E+02 0.240E+03 -.621E+02 -.270E+02 -.597E+01 0.183E+01 0.240E+01 0.387E-02 0.740E-02 -.420E-02
0.221E+03 -.976E+02 -.338E+02 -.227E+03 0.996E+02 0.330E+02 0.623E+01 -.199E+01 0.777E+00 -.941E-03 -.865E-03 -.501E-02
0.163E+02 0.181E+02 0.816E+02 -.178E+02 -.205E+02 -.865E+02 0.148E+01 0.239E+01 0.484E+01 0.360E-03 -.358E-03 -.325E-03
-.136E+02 -.506E+02 0.617E+02 0.142E+02 0.534E+02 -.664E+02 -.623E+00 -.289E+01 0.481E+01 0.109E-02 0.111E-02 0.182E-02
-.285E+02 -.620E+02 -.323E+02 0.301E+02 0.647E+02 0.370E+02 -.161E+01 -.268E+01 -.474E+01 0.103E-03 -.949E-03 0.121E-02
-.342E+02 0.760E+02 -.163E+02 0.383E+02 -.797E+02 0.170E+02 -.408E+01 0.374E+01 -.759E+00 -.269E-02 -.100E-02 0.768E-03
0.356E+02 0.189E+02 -.705E+02 -.372E+02 -.171E+02 0.755E+02 0.161E+01 -.186E+01 -.502E+01 -.703E-03 -.427E-03 -.489E-03
0.631E+02 0.575E+02 0.223E+02 -.675E+02 -.601E+02 -.247E+02 0.438E+01 0.258E+01 0.246E+01 -.110E-02 0.520E-03 0.196E-02
-.449E+02 0.723E+02 -.833E+01 0.457E+02 -.777E+02 0.909E+01 -.844E+00 0.546E+01 -.764E+00 0.196E-02 0.647E-03 0.769E-04
-.464E+02 -.137E+01 0.660E+02 0.468E+02 0.248E+01 -.714E+02 -.322E+00 -.111E+01 0.544E+01 0.188E-03 0.601E-03 0.328E-03
-.792E+02 -.256E+02 -.298E+02 0.833E+02 0.284E+02 0.324E+02 -.414E+01 -.283E+01 -.258E+01 -.580E-03 0.227E-02 -.164E-02
0.765E+02 0.334E+02 -.133E+02 -.799E+02 -.377E+02 0.137E+02 0.349E+01 0.430E+01 -.362E+00 -.754E-03 -.635E-03 -.103E-03
0.435E+02 -.561E+02 -.528E+02 -.449E+02 0.599E+02 0.568E+02 0.141E+01 -.376E+01 -.399E+01 0.148E-03 0.931E-03 -.108E-02
0.459E+02 -.460E+02 0.505E+02 -.465E+02 0.484E+02 -.555E+02 0.675E+00 -.241E+01 0.497E+01 -.144E-03 -.122E-02 -.938E-03
0.706E+02 0.146E+03 0.209E+03 -.723E+02 -.145E+03 -.243E+03 0.166E+01 -.764E+00 0.342E+02 -.851E-03 -.140E-01 0.162E-01
-.139E+03 -.140E+02 -.211E+03 0.134E+03 0.218E+02 0.244E+03 0.538E+01 -.778E+01 -.334E+02 -.119E-01 -.165E-01 -.119E-02
0.256E+02 -.114E+03 -.230E+03 -.699E+01 0.119E+03 0.260E+03 -.186E+02 -.482E+01 -.299E+02 -.229E-02 -.236E-01 -.760E-02
-----------------------------------------------------------------------------------------------
0.722E+01 0.665E+01 0.252E+02 -.142E-13 0.000E+00 0.568E-13 -.720E+01 -.661E+01 -.252E+02 -.152E-01 -.491E-01 0.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24521 10.40588 10.27521 -0.005240 0.030360 -0.018154
6.46010 11.38390 8.70421 0.000787 -0.054680 0.028102
6.95966 12.62778 8.67694 0.021195 0.087923 0.006982
5.13241 7.93899 10.61693 0.024200 0.007808 -0.012654
8.89319 9.81388 10.53118 -0.005663 -0.000917 -0.031701
3.96152 11.54890 11.18133 -0.000449 0.019866 -0.005118
6.17206 10.92037 7.75374 -0.021185 -0.005226 -0.006341
7.08171 13.19102 7.74488 -0.004199 -0.024608 0.030070
7.27044 13.14627 9.59113 -0.011576 -0.012523 -0.030009
5.93976 7.20348 10.76540 -0.001697 -0.007058 0.002019
4.81628 8.31618 11.60385 -0.005578 0.007900 0.005767
4.27903 7.43751 10.13798 -0.004981 -0.027124 0.007651
9.05528 8.73364 10.68082 -0.004311 0.002348 -0.005787
8.94364 10.03453 9.44988 0.001506 -0.005851 0.037907
9.70123 10.36524 11.03497 0.010203 -0.013417 0.007206
3.27394 10.68861 11.25171 0.009540 -0.003361 -0.012675
3.68807 12.27992 11.95599 -0.005393 -0.000868 -0.000877
3.83522 12.02232 10.19184 -0.007468 0.000762 0.012346
5.56922 8.99067 9.75459 0.009817 0.011333 0.018557
7.65268 10.21414 11.10654 -0.011656 -0.004543 -0.020625
5.31113 11.15212 11.41186 0.012147 -0.008121 -0.012667
-----------------------------------------------------------------------------------
total drift: 0.000781 -0.000759 -0.002585
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5346674569 eV
energy without entropy= -116.5464534836 energy(sigma->0) = -116.53859613
d Force = 0.1142205E-03[ 0.153E-04, 0.213E-03] d Energy = 0.1108293E-03 0.339E-05
d Force = 0.8455419E-01[ 0.860E-01, 0.831E-01] d Ewald = 0.8455376E-01 0.438E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1674799E-03 (-0.1942409E-02)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4833156 magnetization -0.0000000
free energy = -0.116534837927E+03 energy without entropy= -0.116546623857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1827273E-04 (-0.3270099E-04)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4833462 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
1.3909
free energy = -0.116534856200E+03 energy without entropy= -0.116546641173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6637038E-06 (-0.1403537E-05)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4833462 magnetization -0.0000000
free energy = -0.116534856864E+03 energy without entropy= -0.116546641073E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4238 3 -58.8412 4 -59.5692 5 -59.5233
6 -59.5330 7 -41.8960 8 -42.0472 9 -42.0101 10 -41.8290
11 -41.8801 12 -41.8566 13 -41.7700 14 -41.8160 15 -41.7689
16 -41.7969 17 -41.8006 18 -41.8106 19 -80.3203 20 -80.2487
21 -80.2474
E-fermi : -6.0407 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 -25.4505 1.00000
2 -24.8022 1.00000
3 -24.7604 1.00000
4 -18.7839 1.00000
5 -17.1321 1.00000
6 -16.7057 1.00000
7 -16.4190 1.00000
8 -14.1545 1.00000
9 -12.9146 1.00000
10 -11.8418 1.00000
11 -11.5742 1.00000
12 -11.3863 1.00000
13 -10.8737 1.00000
14 -10.8084 1.00000
15 -10.6733 1.00000
16 -10.5047 1.00000
17 -10.4202 1.00000
18 -10.2302 1.00000
19 -9.6517 1.00000
20 -8.2803 1.00000
21 -7.7370 1.00000
22 -7.5097 1.00000
23 -6.9119 1.00000
24 -6.8081 1.00000
25 -6.7146 1.00001
26 -6.6124 1.00020
27 -6.2089 0.99979
28 -1.6209 -0.00000
29 -0.5392 0.00000
30 -0.1899 0.00000
31 -0.1420 0.00000
32 0.0471 0.00000
33 0.0998 0.00000
34 0.1093 0.00000
35 0.2432 0.00000
36 0.2901 0.00000
37 0.3007 0.00000
38 0.3548 0.00000
39 0.4549 0.00000
40 0.4623 0.00000
41 0.4644 0.00000
42 0.4801 0.00000
43 0.5011 0.00000
44 0.5196 0.00000
45 0.5520 0.00000
46 0.5908 0.00000
47 0.6485 0.00000
48 0.6711 0.00000
49 0.6969 0.00000
50 0.7118 0.00000
51 0.7404 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 -25.4505 1.00000
2 -24.8022 1.00000
3 -24.7604 1.00000
4 -18.7839 1.00000
5 -17.1321 1.00000
6 -16.7057 1.00000
7 -16.4190 1.00000
8 -14.1545 1.00000
9 -12.9146 1.00000
10 -11.8418 1.00000
11 -11.5742 1.00000
12 -11.3863 1.00000
13 -10.8737 1.00000
14 -10.8084 1.00000
15 -10.6733 1.00000
16 -10.5047 1.00000
17 -10.4202 1.00000
18 -10.2302 1.00000
19 -9.6517 1.00000
20 -8.2803 1.00000
21 -7.7370 1.00000
22 -7.5097 1.00000
23 -6.9119 1.00000
24 -6.8081 1.00000
25 -6.7146 1.00001
26 -6.6124 1.00020
27 -6.2089 0.99979
28 -1.6209 -0.00000
29 -0.5392 0.00000
30 -0.1900 0.00000
31 -0.1420 0.00000
32 0.0471 0.00000
33 0.0998 0.00000
34 0.1092 0.00000
35 0.2432 0.00000
36 0.2901 0.00000
37 0.3006 0.00000
38 0.3547 0.00000
39 0.4549 0.00000
40 0.4623 0.00000
41 0.4644 0.00000
42 0.4801 0.00000
43 0.5011 0.00000
44 0.5196 0.00000
45 0.5520 0.00000
46 0.5908 0.00000
47 0.6485 0.00000
48 0.6710 0.00000
49 0.6968 0.00000
50 0.7118 0.00000
51 0.7404 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 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.353 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 -0.001
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 -0.001 0.003 15.165
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 4.353 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 -0.001
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 -0.001 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.549 -5.953 -0.683 1.203 -0.131 0.292 -0.507 0.058
-5.953 3.257 0.502 -0.887 0.094 -0.198 0.343 -0.039
-0.683 0.502 5.174 0.618 0.042 -1.618 -0.312 -0.014
1.203 -0.887 0.618 5.390 0.258 -0.311 -1.688 -0.126
-0.131 0.094 0.042 0.258 5.572 -0.014 -0.126 -1.795
0.292 -0.198 -1.618 -0.311 -0.014 0.530 0.136 0.004
-0.507 0.343 -0.312 -1.688 -0.126 0.136 0.550 0.053
0.058 -0.039 -0.014 -0.126 -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
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 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 1179.23692 2135.25724 1306.72386 8.89049 -202.18324 -240.97413
Hartree 1745.59450 2735.97630 2057.52396 -12.28222 -178.62919 -198.64806
E(xc) -215.72866 -215.46973 -215.60203 0.24818 -0.01838 -0.01593
Local -3482.56176 -5440.34020 -3937.76039 4.23849 382.98530 437.23821
n-local -87.92588 -93.98820 -95.58647 -1.82072 -1.56325 -1.89993
augment 13.56592 15.40491 15.68240 0.42896 0.22964 0.47357
Kinetic 843.86641 859.17585 864.76754 0.21948 -0.85315 3.80714
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0084013 -3.0396804 -3.3069882 -0.0773330 -0.0322645 -0.0191330
in kB -0.4016660 -0.4058423 -0.4415318 -0.0103251 -0.0043078 -0.0025545
external PRESSURE = -0.4163467 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.297E+02 0.496E+02 0.110E+02 0.308E+02 -.518E+02 -.662E-02 -.104E+01 0.215E+01 -.132E-02 -.724E-03 0.154E-02
0.162E+02 -.468E+01 0.143E+03 -.170E+02 0.226E+01 -.141E+03 0.765E+00 0.238E+01 -.213E+01 0.174E-02 0.478E-02 0.114E-04
-.646E+02 -.186E+03 0.864E+02 0.648E+02 0.187E+03 -.866E+02 -.180E+00 -.377E+00 0.157E+00 0.106E-02 0.722E-03 0.381E-02
0.891E+02 0.212E+03 -.714E+02 -.912E+02 -.217E+03 0.751E+02 0.206E+01 0.502E+01 -.374E+01 -.497E-02 -.742E-03 0.188E-02
-.234E+03 0.603E+02 0.245E+02 0.240E+03 -.622E+02 -.269E+02 -.597E+01 0.183E+01 0.241E+01 0.221E-02 0.318E-02 -.172E-03
0.221E+03 -.975E+02 -.339E+02 -.227E+03 0.996E+02 0.331E+02 0.624E+01 -.199E+01 0.776E+00 -.141E-02 -.359E-03 -.158E-02
0.163E+02 0.181E+02 0.816E+02 -.178E+02 -.205E+02 -.865E+02 0.148E+01 0.239E+01 0.484E+01 0.863E-04 0.329E-03 -.694E-03
-.136E+02 -.505E+02 0.617E+02 0.142E+02 0.534E+02 -.665E+02 -.622E+00 -.289E+01 0.482E+01 0.424E-03 0.635E-03 0.823E-03
-.285E+02 -.620E+02 -.323E+02 0.301E+02 0.647E+02 0.370E+02 -.161E+01 -.269E+01 -.475E+01 -.204E-04 -.188E-03 0.614E-03
-.343E+02 0.760E+02 -.163E+02 0.384E+02 -.797E+02 0.170E+02 -.409E+01 0.374E+01 -.758E+00 -.137E-02 -.646E-03 0.378E-03
0.356E+02 0.189E+02 -.705E+02 -.372E+02 -.171E+02 0.755E+02 0.161E+01 -.186E+01 -.502E+01 -.529E-03 -.271E-03 -.196E-03
0.631E+02 0.575E+02 0.223E+02 -.675E+02 -.601E+02 -.248E+02 0.438E+01 0.258E+01 0.246E+01 -.618E-03 0.404E-03 0.944E-03
-.448E+02 0.723E+02 -.829E+01 0.457E+02 -.778E+02 0.905E+01 -.838E+00 0.547E+01 -.760E+00 0.103E-02 0.259E-03 0.226E-03
-.465E+02 -.141E+01 0.660E+02 0.468E+02 0.252E+01 -.714E+02 -.327E+00 -.112E+01 0.544E+01 0.177E-03 0.348E-03 -.264E-03
-.792E+02 -.255E+02 -.298E+02 0.834E+02 0.283E+02 0.324E+02 -.415E+01 -.282E+01 -.258E+01 -.351E-03 0.112E-02 -.693E-03
0.764E+02 0.334E+02 -.133E+02 -.799E+02 -.378E+02 0.136E+02 0.349E+01 0.431E+01 -.358E+00 -.519E-03 -.832E-04 0.111E-03
0.435E+02 -.561E+02 -.528E+02 -.450E+02 0.598E+02 0.568E+02 0.141E+01 -.376E+01 -.399E+01 -.175E-04 0.422E-03 -.513E-03
0.459E+02 -.460E+02 0.505E+02 -.465E+02 0.485E+02 -.555E+02 0.674E+00 -.242E+01 0.497E+01 -.212E-03 -.487E-03 -.510E-03
0.707E+02 0.146E+03 0.209E+03 -.724E+02 -.145E+03 -.243E+03 0.167E+01 -.778E+00 0.342E+02 -.262E-02 -.762E-02 0.430E-02
-.139E+03 -.142E+02 -.211E+03 0.134E+03 0.220E+02 0.244E+03 0.539E+01 -.781E+01 -.334E+02 -.286E-02 -.586E-02 0.172E-02
0.256E+02 -.114E+03 -.230E+03 -.697E+01 0.119E+03 0.260E+03 -.186E+02 -.483E+01 -.298E+02 -.458E-02 -.590E-02 -.510E-03
-----------------------------------------------------------------------------------------------
0.720E+01 0.668E+01 0.252E+02 0.000E+00 -.142E-13 -.114E-12 -.719E+01 -.667E+01 -.252E+02 -.147E-01 -.107E-01 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24527 10.40674 10.27536 -0.006739 0.017912 -0.017164
6.45998 11.38393 8.70420 0.004387 -0.037003 0.022535
6.95945 12.62824 8.67610 0.008152 0.051616 0.009154
5.13305 7.93906 10.61686 0.024234 0.012120 -0.017894
8.89275 9.81342 10.53150 0.003173 -0.003307 -0.023628
3.96136 11.54916 11.18174 0.009708 0.015613 -0.003224
6.17138 10.91984 7.75405 -0.019215 -0.003512 -0.004315
7.08106 13.19040 7.74412 -0.001834 -0.013135 0.012945
7.27014 13.14658 9.58966 -0.005791 -0.002630 -0.015796
5.94108 7.20436 10.76520 -0.001762 -0.008658 0.003901
4.81625 8.31611 11.60370 -0.004351 0.005721 0.003424
4.28021 7.43702 10.13734 -0.003039 -0.026810 0.009929
9.05353 8.73303 10.68038 -0.002846 -0.003223 -0.005288
8.94394 10.03463 9.45085 0.001927 -0.002913 0.023202
9.70154 10.36330 11.03579 0.008900 -0.013451 0.007500
3.27456 10.68844 11.25116 0.004730 -0.007255 -0.012199
3.68760 12.27917 11.95698 -0.007075 0.002712 0.003159
3.83520 12.02329 10.19288 -0.008976 0.004190 0.005541
5.56927 8.99120 9.75454 0.011813 0.016298 0.024491
7.65291 10.21465 11.10653 -0.025315 0.001067 -0.015073
5.31128 11.15276 11.41206 0.009919 -0.005354 -0.011200
-----------------------------------------------------------------------------------
total drift: 0.000757 0.000302 0.000660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5348568638 eV
energy without entropy= -116.5466410729 energy(sigma->0) = -116.53878493
d Force = 0.1851177E-03[ 0.156E-03, 0.214E-03] d Energy = 0.1894069E-03-0.429E-05
d Force =-0.4751767E-01[-0.469E-01,-0.481E-01] d Ewald =-0.4751777E-01 0.103E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000189 1 .order -0.000185 -0.000214 -0.000156
(g-gl).g = 0.109E-02 g.g = 0.114E-02 gl.gl = 0.899E-03
g(Force) = 0.114E-02 g(Stress)= 0.000E+00 ortho = 0.424E-04
gamma = 1.20842
trial = 0.17961
opt step = 0.65697 (harmonic = 0.65697) maximal distance =0.00483832
next E = -116.535060 (d E = -0.00039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2520961E-04 (-0.1397778E-01)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4836192 magnetization -0.0000000
free energy = -0.116534881410E+03 energy without entropy= -0.116546667006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1551239E-03 (-0.2447700E-03)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4837006 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
1.3148
free energy = -0.116535036534E+03 energy without entropy= -0.116546819174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4523616E-05 (-0.1086113E-04)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4836874 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
0.9528 2.2986
free energy = -0.116535032010E+03 energy without entropy= -0.116546812369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1097497E-04 (-0.4128464E-05)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4836073 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
2.3936 0.9699 0.9699
free energy = -0.116535042985E+03 energy without entropy= -0.116546823269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5044449E-06 (-0.5940813E-06)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4836073 magnetization -0.0000000
free energy = -0.116535042481E+03 energy without entropy= -0.116546822749E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4243 3 -58.8401 4 -59.5693 5 -59.5181
6 -59.5330 7 -41.8935 8 -42.0619 9 -42.0261 10 -41.8296
11 -41.8794 12 -41.8555 13 -41.7678 14 -41.8227 15 -41.7644
16 -41.8040 17 -41.8069 18 -41.8194 19 -80.3145 20 -80.2484
21 -80.2478
E-fermi : -6.0394 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 -25.4486 1.00000
2 -24.8006 1.00000
3 -24.7604 1.00000
4 -18.7824 1.00000
5 -17.1334 1.00000
6 -16.7038 1.00000
7 -16.4219 1.00000
8 -14.1620 1.00000
9 -12.9154 1.00000
10 -11.8386 1.00000
11 -11.5767 1.00000
12 -11.3893 1.00000
13 -10.8752 1.00000
14 -10.8093 1.00000
15 -10.6748 1.00000
16 -10.5054 1.00000
17 -10.4224 1.00000
18 -10.2325 1.00000
19 -9.6505 1.00000
20 -8.2851 1.00000
21 -7.7368 1.00000
22 -7.5087 1.00000
23 -6.9094 1.00000
24 -6.8082 1.00000
25 -6.7119 1.00001
26 -6.6121 1.00020
27 -6.2075 0.99979
28 -1.6267 -0.00000
29 -0.5393 0.00000
30 -0.1886 0.00000
31 -0.1436 0.00000
32 0.0468 0.00000
33 0.1005 0.00000
34 0.1108 0.00000
35 0.2445 0.00000
36 0.2920 0.00000
37 0.3010 0.00000
38 0.3557 0.00000
39 0.4557 0.00000
40 0.4619 0.00000
41 0.4648 0.00000
42 0.4816 0.00000
43 0.5009 0.00000
44 0.5203 0.00000
45 0.5561 0.00000
46 0.5915 0.00000
47 0.6543 0.00000
48 0.6717 0.00000
49 0.6964 0.00000
50 0.7117 0.00000
51 0.7443 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 -25.4486 1.00000
2 -24.8006 1.00000
3 -24.7604 1.00000
4 -18.7824 1.00000
5 -17.1334 1.00000
6 -16.7038 1.00000
7 -16.4219 1.00000
8 -14.1620 1.00000
9 -12.9154 1.00000
10 -11.8386 1.00000
11 -11.5767 1.00000
12 -11.3893 1.00000
13 -10.8752 1.00000
14 -10.8093 1.00000
15 -10.6748 1.00000
16 -10.5054 1.00000
17 -10.4224 1.00000
18 -10.2325 1.00000
19 -9.6505 1.00000
20 -8.2851 1.00000
21 -7.7368 1.00000
22 -7.5087 1.00000
23 -6.9094 1.00000
24 -6.8082 1.00000
25 -6.7119 1.00001
26 -6.6121 1.00020
27 -6.2075 0.99979
28 -1.6267 -0.00000
29 -0.5393 0.00000
30 -0.1887 0.00000
31 -0.1436 0.00000
32 0.0468 0.00000
33 0.1005 0.00000
34 0.1108 0.00000
35 0.2445 0.00000
36 0.2919 0.00000
37 0.3009 0.00000
38 0.3557 0.00000
39 0.4557 0.00000
40 0.4619 0.00000
41 0.4647 0.00000
42 0.4816 0.00000
43 0.5009 0.00000
44 0.5203 0.00000
45 0.5560 0.00000
46 0.5915 0.00000
47 0.6543 0.00000
48 0.6716 0.00000
49 0.6963 0.00000
50 0.7116 0.00000
51 0.7442 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
19.638 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 4.353 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 -0.001
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 -0.001 0.003 15.165
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 4.353 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 -0.001
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 -0.001 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.541 -5.948 -0.675 1.202 -0.131 0.289 -0.507 0.058
-5.948 3.254 0.496 -0.887 0.094 -0.196 0.343 -0.039
-0.675 0.496 5.166 0.614 0.036 -1.615 -0.311 -0.012
1.202 -0.887 0.614 5.394 0.252 -0.310 -1.689 -0.124
-0.131 0.094 0.036 0.252 5.567 -0.012 -0.124 -1.793
0.289 -0.196 -1.615 -0.310 -0.012 0.529 0.135 0.003
-0.507 0.343 -0.311 -1.689 -0.124 0.135 0.551 0.053
0.058 -0.039 -0.012 -0.124 -1.793 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 1178.51736 2135.21106 1307.61022 7.51287 -202.09278 -240.90097
Hartree 1745.04954 2736.07164 2058.05080 -13.08708 -178.50473 -198.45218
E(xc) -215.74230 -215.48290 -215.61711 0.24756 -0.01743 -0.01529
Local -3481.31744 -5440.41343 -3939.08941 6.33314 382.77027 436.95669
n-local -87.96153 -94.02671 -95.61164 -1.83810 -1.57008 -1.90601
augment 13.56797 15.40380 15.68091 0.43273 0.22925 0.47318
Kinetic 843.94039 859.22881 864.86779 0.27819 -0.88529 3.79858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0018560 -3.0635874 -3.1642927 -0.1206995 -0.0707918 -0.0459962
in kB -0.4007921 -0.4090342 -0.4224798 -0.0161152 -0.0094517 -0.0061412
external PRESSURE = -0.4107687 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.298E+02 0.495E+02 0.109E+02 0.309E+02 -.516E+02 -.652E-02 -.108E+01 0.217E+01 -.477E-03 0.590E-03 0.913E-03
0.161E+02 -.480E+01 0.143E+03 -.168E+02 0.242E+01 -.141E+03 0.757E+00 0.239E+01 -.214E+01 -.263E-02 0.351E-03 -.171E-03
-.644E+02 -.186E+03 0.866E+02 0.646E+02 0.186E+03 -.867E+02 -.193E+00 -.421E+00 0.161E+00 -.218E-02 0.275E-02 -.215E-02
0.890E+02 0.212E+03 -.714E+02 -.910E+02 -.217E+03 0.751E+02 0.205E+01 0.502E+01 -.374E+01 0.183E-02 -.634E-03 0.600E-03
-.234E+03 0.606E+02 0.244E+02 0.240E+03 -.625E+02 -.269E+02 -.596E+01 0.184E+01 0.242E+01 -.330E-02 -.148E-02 0.101E-02
0.221E+03 -.974E+02 -.340E+02 -.227E+03 0.994E+02 0.332E+02 0.625E+01 -.199E+01 0.773E+00 -.362E-03 0.703E-03 0.154E-02
0.164E+02 0.182E+02 0.816E+02 -.179E+02 -.206E+02 -.864E+02 0.149E+01 0.240E+01 0.483E+01 -.310E-03 0.283E-03 0.134E-03
-.136E+02 -.505E+02 0.619E+02 0.142E+02 0.534E+02 -.668E+02 -.619E+00 -.290E+01 0.485E+01 -.394E-03 0.125E-03 0.300E-03
-.285E+02 -.621E+02 -.323E+02 0.301E+02 0.648E+02 0.371E+02 -.162E+01 -.270E+01 -.477E+01 -.474E-03 0.278E-03 -.300E-03
-.344E+02 0.759E+02 -.163E+02 0.385E+02 -.797E+02 0.170E+02 -.410E+01 0.373E+01 -.755E+00 0.286E-03 -.164E-03 0.464E-04
0.357E+02 0.190E+02 -.704E+02 -.373E+02 -.171E+02 0.754E+02 0.162E+01 -.186E+01 -.502E+01 0.519E-04 0.364E-03 0.638E-03
0.630E+02 0.576E+02 0.224E+02 -.673E+02 -.602E+02 -.249E+02 0.437E+01 0.259E+01 0.247E+01 -.357E-03 -.257E-03 -.266E-03
-.447E+02 0.724E+02 -.819E+01 0.455E+02 -.779E+02 0.894E+01 -.821E+00 0.548E+01 -.751E+00 -.420E-03 0.587E-03 0.895E-04
-.466E+02 -.151E+01 0.660E+02 0.469E+02 0.264E+01 -.715E+02 -.338E+00 -.113E+01 0.546E+01 -.433E-03 -.324E-03 0.621E-03
-.793E+02 -.252E+02 -.299E+02 0.834E+02 0.280E+02 0.325E+02 -.415E+01 -.280E+01 -.259E+01 -.641E-03 -.265E-03 -.533E-04
0.764E+02 0.335E+02 -.132E+02 -.799E+02 -.379E+02 0.135E+02 0.348E+01 0.433E+01 -.345E+00 0.971E-04 0.511E-03 0.294E-03
0.436E+02 -.559E+02 -.530E+02 -.450E+02 0.597E+02 0.570E+02 0.142E+01 -.375E+01 -.401E+01 0.272E-04 -.220E-03 -.214E-03
0.458E+02 -.462E+02 0.504E+02 -.465E+02 0.486E+02 -.554E+02 0.674E+00 -.244E+01 0.497E+01 -.618E-04 -.118E-04 0.375E-03
0.709E+02 0.146E+03 0.208E+03 -.726E+02 -.145E+03 -.243E+03 0.170E+01 -.809E+00 0.342E+02 0.104E-03 0.333E-02 -.790E-03
-.139E+03 -.147E+02 -.211E+03 0.134E+03 0.226E+02 0.244E+03 0.541E+01 -.787E+01 -.334E+02 0.203E-02 0.726E-03 -.906E-03
0.255E+02 -.114E+03 -.230E+03 -.693E+01 0.119E+03 0.260E+03 -.186E+02 -.485E+01 -.298E+02 -.144E-02 0.466E-02 0.158E-02
-----------------------------------------------------------------------------------------------
0.715E+01 0.682E+01 0.251E+02 -.568E-13 -.568E-13 -.568E-13 -.714E+01 -.683E+01 -.251E+02 -.905E-02 0.119E-01 0.329E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24542 10.40902 10.27573 -0.007947 -0.016020 -0.012075
6.45967 11.38400 8.70416 0.018027 0.016303 0.005097
6.95889 12.62945 8.67385 -0.031537 -0.054242 0.014476
5.13475 7.93924 10.61666 0.017265 0.027322 -0.028613
8.89157 9.81220 10.53234 0.032295 -0.009730 -0.002623
3.96092 11.54986 11.18286 0.035724 0.003179 0.000896
6.16957 10.91845 7.75487 -0.013765 0.001406 0.001793
7.07933 13.18878 7.74209 0.004973 0.018155 -0.033762
7.26935 13.14741 9.58577 0.010503 0.025075 0.024543
5.94460 7.20670 10.76470 -0.002108 -0.013390 0.009219
4.81616 8.31593 11.60330 -0.001371 -0.000244 -0.003067
4.28334 7.43574 10.13564 0.002573 -0.025478 0.016808
9.04887 8.73142 10.67919 0.001124 -0.018998 -0.003604
8.94471 10.03489 9.45341 0.003733 0.005106 -0.018806
9.70238 10.35815 11.03796 0.006135 -0.013853 0.008878
3.27618 10.68797 11.24969 -0.007602 -0.017609 -0.011142
3.68636 12.27719 11.95961 -0.011518 0.011883 0.013719
3.83515 12.02588 10.19566 -0.013365 0.013596 -0.013387
5.56939 8.99262 9.75439 0.016315 0.029513 0.040183
7.65352 10.21600 11.10649 -0.063370 0.016621 -0.000847
5.31167 11.15445 11.41260 0.003916 0.001404 -0.007687
-----------------------------------------------------------------------------------
total drift: -0.000328 0.005551 0.004134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5350424805 eV
energy without entropy= -116.5468227493 energy(sigma->0) = -116.53896924
d Force = 0.1843152E-03[-0.455E-04, 0.414E-03] d Energy = 0.1856167E-03-0.130E-05
d Force =-0.1205852E+00[-0.116E+00,-0.125E+00] d Ewald =-0.1205866E+00 0.142E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1240553E-03 (-0.3376240E-02)
number of electron 53.9999988 magnetization 0.0000000
augmentation part 2.4837039 magnetization -0.0000000
free energy = -0.116535167040E+03 energy without entropy= -0.116546950791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4218035E-04 (-0.5863351E-04)
number of electron 53.9999988 magnetization 0.0000001
augmentation part 2.4838757 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
1.2133
free energy = -0.116535209221E+03 energy without entropy= -0.116546992322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4102994E-06 (-0.1438995E-05)
number of electron 53.9999988 magnetization 0.0000001
augmentation part 2.4838757 magnetization 0.0000000
free energy = -0.116535208810E+03 energy without entropy= -0.116546991593E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4243 3 -58.8400 4 -59.5687 5 -59.5182
6 -59.5337 7 -41.8911 8 -42.0642 9 -42.0265 10 -41.8293
11 -41.8754 12 -41.8515 13 -41.7705 14 -41.8254 15 -41.7646
16 -41.8026 17 -41.8085 18 -41.8201 19 -80.3147 20 -80.2478
21 -80.2486
E-fermi : -6.0397 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 -25.4493 1.00000
2 -24.8002 1.00000
3 -24.7611 1.00000
4 -18.7843 1.00000
5 -17.1343 1.00000
6 -16.7031 1.00000
7 -16.4232 1.00000
8 -14.1626 1.00000
9 -12.9154 1.00000
10 -11.8392 1.00000
11 -11.5769 1.00000
12 -11.3897 1.00000
13 -10.8758 1.00000
14 -10.8094 1.00000
15 -10.6753 1.00000
16 -10.5049 1.00000
17 -10.4222 1.00000
18 -10.2330 1.00000
19 -9.6519 1.00000
20 -8.2851 1.00000
21 -7.7362 1.00000
22 -7.5097 1.00000
23 -6.9106 1.00000
24 -6.8080 1.00000
25 -6.7117 1.00001
26 -6.6119 1.00020
27 -6.2079 0.99979
28 -1.6260 -0.00000
29 -0.5395 0.00000
30 -0.1883 0.00000
31 -0.1442 0.00000
32 0.0469 0.00000
33 0.1008 0.00000
34 0.1104 0.00000
35 0.2444 0.00000
36 0.2931 0.00000
37 0.3010 0.00000
38 0.3562 0.00000
39 0.4570 0.00000
40 0.4623 0.00000
41 0.4659 0.00000
42 0.4817 0.00000
43 0.5010 0.00000
44 0.5207 0.00000
45 0.5570 0.00000
46 0.5927 0.00000
47 0.6559 0.00000
48 0.6715 0.00000
49 0.6964 0.00000
50 0.7134 0.00000
51 0.7446 0.00000
52 0.7942 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 -24.8002 1.00000
3 -24.7611 1.00000
4 -18.7843 1.00000
5 -17.1343 1.00000
6 -16.7031 1.00000
7 -16.4232 1.00000
8 -14.1626 1.00000
9 -12.9154 1.00000
10 -11.8392 1.00000
11 -11.5769 1.00000
12 -11.3897 1.00000
13 -10.8758 1.00000
14 -10.8094 1.00000
15 -10.6753 1.00000
16 -10.5049 1.00000
17 -10.4222 1.00000
18 -10.2330 1.00000
19 -9.6519 1.00000
20 -8.2851 1.00000
21 -7.7362 1.00000
22 -7.5097 1.00000
23 -6.9106 1.00000
24 -6.8080 1.00000
25 -6.7117 1.00001
26 -6.6119 1.00020
27 -6.2079 0.99979
28 -1.6260 -0.00000
29 -0.5395 0.00000
30 -0.1883 0.00000
31 -0.1442 0.00000
32 0.0468 0.00000
33 0.1008 0.00000
34 0.1104 0.00000
35 0.2444 0.00000
36 0.2931 0.00000
37 0.3010 0.00000
38 0.3562 0.00000
39 0.4570 0.00000
40 0.4622 0.00000
41 0.4658 0.00000
42 0.4816 0.00000
43 0.5010 0.00000
44 0.5206 0.00000
45 0.5569 0.00000
46 0.5927 0.00000
47 0.6558 0.00000
48 0.6714 0.00000
49 0.6963 0.00000
50 0.7134 0.00000
51 0.7446 0.00000
52 0.7942 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 4.353 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 -0.001
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 -0.001 0.003 15.165
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 4.353 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 -0.001
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 -0.001 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.550 -5.953 -0.675 1.203 -0.129 0.289 -0.507 0.057
-5.953 3.257 0.497 -0.888 0.093 -0.196 0.344 -0.039
-0.675 0.497 5.169 0.614 0.036 -1.616 -0.311 -0.012
1.203 -0.888 0.614 5.398 0.253 -0.310 -1.690 -0.124
-0.129 0.093 0.036 0.253 5.570 -0.012 -0.125 -1.794
0.289 -0.196 -1.616 -0.310 -0.012 0.529 0.135 0.003
-0.507 0.344 -0.311 -1.690 -0.125 0.135 0.551 0.053
0.057 -0.039 -0.012 -0.124 -1.794 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 1178.20283 2135.63011 1307.83973 7.00053 -202.09074 -240.76354
Hartree 1744.87028 2736.31016 2058.35560 -13.50178 -178.45457 -198.38524
E(xc) -215.74676 -215.48617 -215.62228 0.24731 -0.01725 -0.01495
Local -3480.84157 -5441.02184 -3939.64368 7.25497 382.71150 436.76661
n-local -87.95956 -94.02417 -95.60941 -1.84120 -1.56887 -1.90537
augment 13.56920 15.40258 15.68264 0.43417 0.22906 0.47255
Kinetic 843.97261 859.21932 864.93623 0.30033 -0.89471 3.79173
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9888200 -3.0258608 -3.1170173 -0.1056763 -0.0855758 -0.0382136
in kB -0.3990516 -0.4039971 -0.4161679 -0.0141093 -0.0114256 -0.0051021
external PRESSURE = -0.4064055 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.299E+02 0.495E+02 0.109E+02 0.310E+02 -.517E+02 -.151E-01 -.108E+01 0.217E+01 -.149E-02 -.703E-03 -.750E-03
0.160E+02 -.476E+01 0.143E+03 -.167E+02 0.238E+01 -.141E+03 0.746E+00 0.239E+01 -.215E+01 0.106E-02 -.438E-03 -.799E-03
-.644E+02 -.186E+03 0.867E+02 0.646E+02 0.186E+03 -.869E+02 -.188E+00 -.423E+00 0.155E+00 0.378E-02 0.158E-02 0.497E-02
0.889E+02 0.212E+03 -.714E+02 -.910E+02 -.217E+03 0.751E+02 0.204E+01 0.502E+01 -.373E+01 -.809E-02 -.172E-02 0.145E-02
-.234E+03 0.607E+02 0.243E+02 0.240E+03 -.626E+02 -.267E+02 -.596E+01 0.185E+01 0.242E+01 0.399E-02 0.558E-02 -.178E-02
0.221E+03 -.974E+02 -.340E+02 -.227E+03 0.994E+02 0.333E+02 0.625E+01 -.199E+01 0.773E+00 -.303E-02 -.753E-03 -.363E-02
0.164E+02 0.182E+02 0.816E+02 -.179E+02 -.206E+02 -.864E+02 0.149E+01 0.240E+01 0.482E+01 0.341E-03 0.623E-04 -.444E-03
-.135E+02 -.505E+02 0.619E+02 0.142E+02 0.534E+02 -.668E+02 -.619E+00 -.289E+01 0.486E+01 0.876E-03 0.855E-03 0.839E-03
-.285E+02 -.621E+02 -.323E+02 0.301E+02 0.648E+02 0.371E+02 -.162E+01 -.271E+01 -.477E+01 0.378E-03 -.307E-03 0.985E-03
-.344E+02 0.759E+02 -.163E+02 0.385E+02 -.796E+02 0.170E+02 -.410E+01 0.373E+01 -.756E+00 -.210E-02 -.761E-03 0.253E-03
0.357E+02 0.190E+02 -.704E+02 -.373E+02 -.171E+02 0.754E+02 0.163E+01 -.185E+01 -.501E+01 -.792E-03 -.753E-03 -.790E-03
0.629E+02 0.577E+02 0.224E+02 -.673E+02 -.603E+02 -.249E+02 0.436E+01 0.259E+01 0.247E+01 -.593E-03 0.884E-03 0.126E-02
-.446E+02 0.725E+02 -.815E+01 0.454E+02 -.780E+02 0.889E+01 -.812E+00 0.548E+01 -.746E+00 0.187E-02 0.249E-03 0.180E-05
-.466E+02 -.155E+01 0.660E+02 0.470E+02 0.270E+01 -.715E+02 -.342E+00 -.114E+01 0.546E+01 0.489E-03 0.569E-03 -.677E-03
-.793E+02 -.251E+02 -.300E+02 0.835E+02 0.279E+02 0.326E+02 -.416E+01 -.279E+01 -.259E+01 0.578E-05 0.174E-02 -.126E-02
0.764E+02 0.336E+02 -.131E+02 -.799E+02 -.379E+02 0.134E+02 0.348E+01 0.433E+01 -.338E+00 -.664E-03 0.249E-04 -.130E-03
0.437E+02 -.559E+02 -.530E+02 -.451E+02 0.596E+02 0.570E+02 0.142E+01 -.375E+01 -.401E+01 -.947E-04 0.594E-03 -.852E-03
0.458E+02 -.462E+02 0.504E+02 -.465E+02 0.487E+02 -.554E+02 0.675E+00 -.244E+01 0.497E+01 -.238E-03 -.916E-03 -.937E-03
0.711E+02 0.146E+03 0.208E+03 -.728E+02 -.145E+03 -.243E+03 0.171E+01 -.830E+00 0.342E+02 -.734E-02 -.190E-01 -.428E-02
-.139E+03 -.148E+02 -.211E+03 0.134E+03 0.228E+02 0.244E+03 0.540E+01 -.790E+01 -.334E+02 0.100E-01 -.127E-01 0.881E-03
0.255E+02 -.114E+03 -.230E+03 -.689E+01 0.119E+03 0.260E+03 -.186E+02 -.485E+01 -.298E+02 -.603E-02 -.111E-01 -.200E-02
-----------------------------------------------------------------------------------------------
0.719E+01 0.689E+01 0.251E+02 0.000E+00 0.568E-13 -.568E-13 -.718E+01 -.686E+01 -.251E+02 -.763E-02 -.370E-01 -.769E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24542 10.40994 10.27580 -0.005962 -0.019038 -0.009848
6.45969 11.38418 8.70419 0.006054 0.003804 -0.005594
6.95835 12.62953 8.67294 -0.028081 -0.047959 0.006973
5.13569 7.93957 10.61631 0.013446 0.023238 -0.021868
8.89131 9.81155 10.53270 0.019769 -0.011690 0.007543
3.96103 11.55021 11.18338 0.031503 -0.002869 0.004535
6.16861 10.91782 7.75526 -0.009432 0.006127 0.008656
7.07858 13.18819 7.74086 0.004287 0.019871 -0.035553
7.26907 13.14801 9.58419 0.012586 0.029061 0.031390
5.94620 7.20766 10.76454 -0.003001 -0.010835 0.009866
4.81611 8.31585 11.60309 0.001676 -0.002969 -0.008055
4.28481 7.43492 10.13501 0.007138 -0.020999 0.017952
9.04673 8.73051 10.67862 0.001448 -0.021247 -0.002372
8.94510 10.03505 9.45443 0.004563 0.007634 -0.030663
9.70282 10.35565 11.03904 0.004760 -0.011874 0.011805
3.27686 10.68761 11.24892 -0.006251 -0.013483 -0.010196
3.68568 12.27638 11.96094 -0.010256 0.011412 0.014271
3.83501 12.02719 10.19682 -0.013010 0.016146 -0.016411
5.56959 8.99353 9.75468 0.014529 0.028087 0.033938
7.65325 10.21677 11.10647 -0.048079 0.013698 0.000387
5.31189 11.15524 11.41278 0.002315 0.003885 -0.006757
-----------------------------------------------------------------------------------
total drift: -0.001147 0.000187 -0.002707
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5352088103 eV
energy without entropy= -116.5469915926 energy(sigma->0) = -116.53913640
d Force = 0.1708924E-03[ 0.156E-03, 0.186E-03] d Energy = 0.1663297E-03 0.456E-05
d Force =-0.3340254E+00[-0.333E+00,-0.335E+00] d Ewald =-0.3340254E+00-0.144E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000166 1 .order -0.000171 -0.000186 -0.000156
(g-gl).g = 0.138E-02 g.g = 0.113E-02 gl.gl = 0.114E-02
g(Force) = 0.113E-02 g(Stress)= 0.000E+00 ortho =-0.953E-04
gamma = 1.20644
trial = 0.18244
opt step = 0.72977 (harmonic = 1.15303) maximal distance =0.00640972
next E = -116.535629 (d E = -0.00059)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8486456E-04 (-0.3016194E-01)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4839171 magnetization -0.0000000
free energy = -0.116535124356E+03 energy without entropy= -0.116546918135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3598842E-03 (-0.5128477E-03)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4844669 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
1.2278
free energy = -0.116535484240E+03 energy without entropy= -0.116547276154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8169566E-05 (-0.1431611E-04)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4842893 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6856
0.9658 2.4054
free energy = -0.116535476071E+03 energy without entropy= -0.116547267054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2487438E-04 (-0.9373155E-05)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4840876 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4266
2.3897 0.9451 0.9451
free energy = -0.116535500945E+03 energy without entropy= -0.116547292275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3701052E-07 (-0.1478619E-05)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4840876 magnetization 0.0000000
free energy = -0.116535500908E+03 energy without entropy= -0.116547291908E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7751 2 -58.4216 3 -58.8372 4 -59.5721 5 -59.5171
6 -59.5330 7 -41.8833 8 -42.0634 9 -42.0337 10 -41.8254
11 -41.8683 12 -41.8465 13 -41.7736 14 -41.8381 15 -41.7698
16 -41.7985 17 -41.8073 18 -41.8235 19 -80.3153 20 -80.2438
21 -80.2474
E-fermi : -6.0397 XC(G=0): -0.2546 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 -24.7986 1.00000
3 -24.7612 1.00000
4 -18.7885 1.00000
5 -17.1360 1.00000
6 -16.7017 1.00000
7 -16.4256 1.00000
8 -14.1635 1.00000
9 -12.9148 1.00000
10 -11.8409 1.00000
11 -11.5764 1.00000
12 -11.3895 1.00000
13 -10.8772 1.00000
14 -10.8099 1.00000
15 -10.6757 1.00000
16 -10.5038 1.00000
17 -10.4212 1.00000
18 -10.2330 1.00000
19 -9.6554 1.00000
20 -8.2840 1.00000
21 -7.7347 1.00000
22 -7.5117 1.00000
23 -6.9130 1.00000
24 -6.8062 1.00000
25 -6.7107 1.00001
26 -6.6101 1.00021
27 -6.2079 0.99978
28 -1.6230 -0.00000
29 -0.5405 0.00000
30 -0.1884 0.00000
31 -0.1460 0.00000
32 0.0467 0.00000
33 0.1014 0.00000
34 0.1093 0.00000
35 0.2449 0.00000
36 0.2955 0.00000
37 0.3022 0.00000
38 0.3587 0.00000
39 0.4635 0.00000
40 0.4652 0.00000
41 0.4673 0.00000
42 0.4824 0.00000
43 0.5007 0.00000
44 0.5180 0.00000
45 0.5636 0.00000
46 0.5982 0.00000
47 0.6547 0.00000
48 0.6718 0.00000
49 0.6971 0.00000
50 0.7202 0.00000
51 0.7483 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 -25.4501 1.00000
2 -24.7986 1.00000
3 -24.7612 1.00000
4 -18.7885 1.00000
5 -17.1360 1.00000
6 -16.7017 1.00000
7 -16.4256 1.00000
8 -14.1635 1.00000
9 -12.9148 1.00000
10 -11.8409 1.00000
11 -11.5764 1.00000
12 -11.3895 1.00000
13 -10.8772 1.00000
14 -10.8099 1.00000
15 -10.6757 1.00000
16 -10.5038 1.00000
17 -10.4212 1.00000
18 -10.2330 1.00000
19 -9.6554 1.00000
20 -8.2840 1.00000
21 -7.7347 1.00000
22 -7.5117 1.00000
23 -6.9130 1.00000
24 -6.8062 1.00000
25 -6.7107 1.00001
26 -6.6101 1.00021
27 -6.2079 0.99978
28 -1.6230 -0.00000
29 -0.5405 0.00000
30 -0.1884 0.00000
31 -0.1460 0.00000
32 0.0467 0.00000
33 0.1014 0.00000
34 0.1093 0.00000
35 0.2449 0.00000
36 0.2955 0.00000
37 0.3021 0.00000
38 0.3586 0.00000
39 0.4634 0.00000
40 0.4652 0.00000
41 0.4673 0.00000
42 0.4824 0.00000
43 0.5007 0.00000
44 0.5179 0.00000
45 0.5635 0.00000
46 0.5981 0.00000
47 0.6547 0.00000
48 0.6717 0.00000
49 0.6970 0.00000
50 0.7202 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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 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 -0.001
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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 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 -0.001
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
11.572 -5.966 -0.680 1.204 -0.124 0.291 -0.508 0.055
-5.966 3.264 0.500 -0.889 0.090 -0.198 0.344 -0.037
-0.680 0.500 5.176 0.612 0.035 -1.619 -0.310 -0.012
1.204 -0.889 0.612 5.410 0.254 -0.310 -1.694 -0.125
-0.124 0.090 0.035 0.254 5.579 -0.012 -0.125 -1.798
0.291 -0.198 -1.619 -0.310 -0.012 0.530 0.135 0.003
-0.508 0.344 -0.310 -1.694 -0.125 0.135 0.553 0.053
0.055 -0.037 -0.012 -0.125 -1.798 0.003 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 1177.25183 2136.88491 1308.52496 5.46338 -202.08709 -240.35063
Hartree 1744.28914 2736.96880 2059.19231 -14.67665 -178.30618 -198.18731
E(xc) -215.76068 -215.49628 -215.63790 0.24700 -0.01695 -0.01389
Local -3479.37743 -5442.80656 -3941.24246 9.94333 382.53952 436.20430
n-local -87.96137 -94.02073 -95.60842 -1.85533 -1.55850 -1.90443
augment 13.57117 15.39695 15.68499 0.43830 0.22859 0.47079
Kinetic 844.04079 859.16582 865.09063 0.35132 -0.92933 3.76741
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0023922 -2.9629417 -3.0517333 -0.0886473 -0.1299493 -0.0137656
in kB -0.4008637 -0.3955965 -0.4074515 -0.0118357 -0.0173501 -0.0018379
external PRESSURE = -0.4013039 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.302E+02 0.495E+02 0.108E+02 0.313E+02 -.517E+02 -.422E-01 -.107E+01 0.217E+01 0.104E-02 -.100E-02 0.107E-02
0.158E+02 -.465E+01 0.143E+03 -.165E+02 0.224E+01 -.141E+03 0.710E+00 0.237E+01 -.217E+01 -.124E-02 0.108E-02 0.334E-03
-.643E+02 -.186E+03 0.870E+02 0.644E+02 0.186E+03 -.872E+02 -.173E+00 -.422E+00 0.150E+00 -.382E-02 -.107E-02 -.274E-02
0.888E+02 0.212E+03 -.712E+02 -.908E+02 -.217E+03 0.750E+02 0.202E+01 0.503E+01 -.373E+01 0.572E-02 -.255E-03 -.801E-03
-.234E+03 0.610E+02 0.240E+02 0.240E+03 -.629E+02 -.264E+02 -.596E+01 0.187E+01 0.242E+01 -.270E-02 -.435E-02 0.800E-03
0.221E+03 -.973E+02 -.342E+02 -.227E+03 0.993E+02 0.335E+02 0.625E+01 -.199E+01 0.766E+00 0.341E-02 0.994E-04 0.216E-02
0.165E+02 0.183E+02 0.815E+02 -.180E+02 -.207E+02 -.862E+02 0.150E+01 0.240E+01 0.480E+01 -.370E-04 0.218E-03 0.400E-03
-.135E+02 -.504E+02 0.620E+02 0.141E+02 0.533E+02 -.669E+02 -.616E+00 -.289E+01 0.487E+01 -.488E-03 -.235E-03 0.300E-03
-.286E+02 -.622E+02 -.322E+02 0.302E+02 0.649E+02 0.370E+02 -.163E+01 -.272E+01 -.477E+01 -.498E-03 -.129E-03 -.399E-03
-.345E+02 0.758E+02 -.163E+02 0.386E+02 -.795E+02 0.170E+02 -.411E+01 0.371E+01 -.758E+00 0.117E-02 -.354E-03 -.191E-03
0.358E+02 0.191E+02 -.703E+02 -.374E+02 -.172E+02 0.753E+02 0.164E+01 -.184E+01 -.500E+01 0.541E-03 0.564E-03 0.974E-03
0.627E+02 0.578E+02 0.225E+02 -.670E+02 -.604E+02 -.249E+02 0.434E+01 0.260E+01 0.247E+01 -.405E-03 -.687E-03 -.856E-03
-.444E+02 0.726E+02 -.801E+01 0.451E+02 -.782E+02 0.874E+01 -.784E+00 0.549E+01 -.733E+00 -.267E-03 0.296E-03 0.479E-05
-.468E+02 -.170E+01 0.660E+02 0.471E+02 0.287E+01 -.716E+02 -.352E+00 -.115E+01 0.548E+01 -.384E-03 -.792E-03 0.369E-03
-.794E+02 -.247E+02 -.301E+02 0.836E+02 0.275E+02 0.327E+02 -.417E+01 -.276E+01 -.261E+01 -.211E-03 -.564E-03 0.433E-04
0.763E+02 0.337E+02 -.129E+02 -.798E+02 -.380E+02 0.132E+02 0.347E+01 0.433E+01 -.318E+00 0.464E-04 -.101E-03 0.360E-03
0.438E+02 -.556E+02 -.532E+02 -.452E+02 0.594E+02 0.572E+02 0.143E+01 -.373E+01 -.402E+01 0.229E-03 0.136E-03 0.252E-03
0.459E+02 -.464E+02 0.503E+02 -.466E+02 0.489E+02 -.553E+02 0.681E+00 -.246E+01 0.497E+01 0.257E-03 0.160E-03 -.290E-03
0.714E+02 0.146E+03 0.208E+03 -.732E+02 -.145E+03 -.242E+03 0.172E+01 -.909E+00 0.341E+02 0.696E-02 0.103E-01 0.982E-03
-.140E+03 -.154E+02 -.210E+03 0.134E+03 0.234E+02 0.244E+03 0.537E+01 -.797E+01 -.334E+02 -.553E-02 0.209E-02 -.255E-02
0.254E+02 -.115E+03 -.230E+03 -.678E+01 0.120E+03 0.260E+03 -.186E+02 -.486E+01 -.298E+02 0.460E-02 0.392E-02 0.106E-02
-----------------------------------------------------------------------------------------------
0.730E+01 0.696E+01 0.251E+02 -.426E-13 0.426E-13 0.000E+00 -.731E+01 -.697E+01 -.251E+02 0.840E-02 0.928E-02 0.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24542 10.41267 10.27601 -0.005069 -0.021954 -0.002324
6.45974 11.38470 8.70427 -0.029081 -0.038635 -0.038469
6.95673 12.62977 8.67022 -0.010948 -0.025151 -0.008387
5.13850 7.94054 10.61528 -0.010989 0.013361 -0.000825
8.89054 9.80961 10.53380 -0.007132 -0.006048 0.038262
3.96137 11.55125 11.18494 0.015506 -0.021824 0.009320
6.16575 10.91592 7.75644 0.003680 0.019418 0.027836
7.07631 13.18641 7.73716 0.003338 0.026287 -0.044062
7.26825 13.14982 9.57946 0.019372 0.039869 0.051780
5.95101 7.21054 10.76408 -0.008764 -0.003964 0.011933
4.81596 8.31559 11.60246 0.010329 -0.014912 -0.029095
4.28921 7.43247 10.13311 0.024579 -0.005354 0.024139
9.04031 8.72778 10.67688 0.003509 -0.033457 0.000588
8.94626 10.03555 9.45749 0.008578 0.015863 -0.070348
9.70414 10.34816 11.04228 0.002014 -0.006287 0.019418
3.27891 10.68650 11.24660 -0.002655 -0.002115 -0.009062
3.68366 12.27395 11.96494 -0.007795 0.009688 0.014519
3.83459 12.03113 10.20030 -0.012788 0.022410 -0.026340
5.57020 8.99627 9.75554 0.003123 0.012943 0.019969
7.65242 10.21908 11.10639 0.000335 0.006790 0.011621
5.31253 11.15761 11.41332 0.000858 0.013072 -0.000474
-----------------------------------------------------------------------------------
total drift: 0.000528 0.002831 -0.007828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5355009081 eV
energy without entropy= -116.5472919084 energy(sigma->0) = -116.53943124
d Force = 0.2764798E-03[ 0.843E-04, 0.469E-03] d Energy = 0.2920978E-03-0.156E-04
d Force =-0.9890153E+00[-0.979E+00,-0.999E+00] d Ewald =-0.9890148E+00-0.506E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2748963E-03 (-0.5905020E-02)
number of electron 53.9999981 magnetization 0.0000001
augmentation part 2.4840892 magnetization 0.0000000
free energy = -0.116535775841E+03 energy without entropy= -0.116547570508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7537350E-04 (-0.1119683E-03)
number of electron 53.9999981 magnetization 0.0000001
augmentation part 2.4844619 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
1.1003
free energy = -0.116535851215E+03 energy without entropy= -0.116547647330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3026355E-05 (-0.4482930E-05)
number of electron 53.9999981 magnetization 0.0000001
augmentation part 2.4844619 magnetization 0.0000000
free energy = -0.116535848189E+03 energy without entropy= -0.116547644297E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4207 3 -58.8409 4 -59.5705 5 -59.5188
6 -59.5330 7 -41.8920 8 -42.0596 9 -42.0231 10 -41.8233
11 -41.8685 12 -41.8454 13 -41.7747 14 -41.8261 15 -41.7703
16 -41.7963 17 -41.8038 18 -41.8154 19 -80.3175 20 -80.2451
21 -80.2490
E-fermi : -6.0409 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 -25.4534 1.00000
2 -24.8012 1.00000
3 -24.7638 1.00000
4 -18.7886 1.00000
5 -17.1354 1.00000
6 -16.7025 1.00000
7 -16.4227 1.00000
8 -14.1631 1.00000
9 -12.9156 1.00000
10 -11.8435 1.00000
11 -11.5757 1.00000
12 -11.3886 1.00000
13 -10.8773 1.00000
14 -10.8090 1.00000
15 -10.6755 1.00000
16 -10.5025 1.00000
17 -10.4210 1.00000
18 -10.2331 1.00000
19 -9.6571 1.00000
20 -8.2813 1.00000
21 -7.7350 1.00000
22 -7.5116 1.00000
23 -6.9136 1.00000
24 -6.8055 1.00000
25 -6.7108 1.00001
26 -6.6103 1.00021
27 -6.2091 0.99977
28 -1.6230 -0.00000
29 -0.5404 0.00000
30 -0.1875 0.00000
31 -0.1460 0.00000
32 0.0458 0.00000
33 0.1015 0.00000
34 0.1096 0.00000
35 0.2453 0.00000
36 0.2951 0.00000
37 0.2990 0.00000
38 0.3591 0.00000
39 0.4619 0.00000
40 0.4642 0.00000
41 0.4668 0.00000
42 0.4814 0.00000
43 0.4997 0.00000
44 0.5175 0.00000
45 0.5593 0.00000
46 0.5943 0.00000
47 0.6548 0.00000
48 0.6714 0.00000
49 0.6952 0.00000
50 0.7175 0.00000
51 0.7457 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 -25.4534 1.00000
2 -24.8012 1.00000
3 -24.7638 1.00000
4 -18.7886 1.00000
5 -17.1354 1.00000
6 -16.7025 1.00000
7 -16.4227 1.00000
8 -14.1631 1.00000
9 -12.9156 1.00000
10 -11.8435 1.00000
11 -11.5757 1.00000
12 -11.3886 1.00000
13 -10.8773 1.00000
14 -10.8090 1.00000
15 -10.6755 1.00000
16 -10.5025 1.00000
17 -10.4210 1.00000
18 -10.2331 1.00000
19 -9.6571 1.00000
20 -8.2813 1.00000
21 -7.7350 1.00000
22 -7.5116 1.00000
23 -6.9136 1.00000
24 -6.8055 1.00000
25 -6.7108 1.00001
26 -6.6103 1.00021
27 -6.2091 0.99977
28 -1.6230 -0.00000
29 -0.5404 0.00000
30 -0.1875 0.00000
31 -0.1460 0.00000
32 0.0457 0.00000
33 0.1015 0.00000
34 0.1096 0.00000
35 0.2453 0.00000
36 0.2950 0.00000
37 0.2989 0.00000
38 0.3591 0.00000
39 0.4618 0.00000
40 0.4642 0.00000
41 0.4668 0.00000
42 0.4813 0.00000
43 0.4997 0.00000
44 0.5175 0.00000
45 0.5592 0.00000
46 0.5942 0.00000
47 0.6548 0.00000
48 0.6713 0.00000
49 0.6952 0.00000
50 0.7175 0.00000
51 0.7457 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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 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 -0.001
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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 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 -0.001
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
11.585 -5.974 -0.688 1.204 -0.124 0.294 -0.508 0.055
-5.974 3.269 0.505 -0.889 0.090 -0.199 0.344 -0.037
-0.688 0.505 5.183 0.615 0.038 -1.621 -0.311 -0.013
1.204 -0.889 0.615 5.414 0.257 -0.311 -1.696 -0.126
-0.124 0.090 0.038 0.257 5.582 -0.013 -0.126 -1.799
0.294 -0.199 -1.621 -0.311 -0.013 0.531 0.135 0.004
-0.508 0.344 -0.311 -1.696 -0.126 0.135 0.553 0.053
0.055 -0.037 -0.013 -0.126 -1.799 0.004 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 1176.95932 2137.34367 1308.66540 4.98924 -201.86125 -240.02768
Hartree 1744.00096 2737.15917 2059.59730 -15.14389 -178.20319 -198.02872
E(xc) -215.75811 -215.49301 -215.63677 0.24643 -0.01687 -0.01361
Local -3478.76974 -5443.39531 -3941.87905 10.89480 382.24319 435.74765
n-local -87.95779 -93.99747 -95.59348 -1.85522 -1.55576 -1.89922
augment 13.57371 15.39730 15.69065 0.43924 0.22734 0.46955
Kinetic 844.02449 859.08501 865.13518 0.36063 -0.94873 3.74966
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9830188 -2.9565002 -3.0766157 -0.0687712 -0.1152653 -0.0023786
in kB -0.3982771 -0.3947365 -0.4107737 -0.0091820 -0.0153896 -0.0003176
external PRESSURE = -0.4012624 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.304E+02 0.495E+02 0.108E+02 0.314E+02 -.516E+02 -.406E-01 -.104E+01 0.219E+01 -.562E-03 -.245E-02 -.261E-02
0.157E+02 -.464E+01 0.143E+03 -.165E+02 0.225E+01 -.141E+03 0.710E+00 0.238E+01 -.215E+01 0.177E-02 -.669E-02 0.624E-02
-.642E+02 -.186E+03 0.871E+02 0.644E+02 0.186E+03 -.872E+02 -.161E+00 -.407E+00 0.148E+00 0.395E-02 -.424E-02 0.992E-02
0.887E+02 0.212E+03 -.711E+02 -.908E+02 -.218E+03 0.749E+02 0.203E+01 0.503E+01 -.372E+01 -.647E-02 -.139E-02 -.141E-02
-.234E+03 0.612E+02 0.239E+02 0.240E+03 -.631E+02 -.263E+02 -.596E+01 0.187E+01 0.240E+01 0.410E-02 0.573E-02 -.708E-02
0.221E+03 -.973E+02 -.343E+02 -.227E+03 0.993E+02 0.336E+02 0.624E+01 -.198E+01 0.760E+00 -.239E-02 -.138E-02 -.583E-02
0.166E+02 0.183E+02 0.815E+02 -.181E+02 -.207E+02 -.863E+02 0.151E+01 0.241E+01 0.481E+01 0.435E-03 -.104E-02 -.983E-04
-.135E+02 -.503E+02 0.620E+02 0.141E+02 0.532E+02 -.669E+02 -.615E+00 -.288E+01 0.486E+01 0.115E-02 0.853E-03 0.522E-03
-.286E+02 -.622E+02 -.321E+02 0.302E+02 0.649E+02 0.369E+02 -.163E+01 -.272E+01 -.475E+01 0.463E-03 -.125E-02 0.154E-02
-.346E+02 0.758E+02 -.163E+02 0.387E+02 -.795E+02 0.171E+02 -.410E+01 0.371E+01 -.759E+00 -.238E-02 -.542E-03 -.145E-03
0.359E+02 0.191E+02 -.703E+02 -.375E+02 -.173E+02 0.753E+02 0.164E+01 -.184E+01 -.500E+01 -.672E-03 -.652E-03 -.716E-03
0.626E+02 0.579E+02 0.225E+02 -.669E+02 -.605E+02 -.249E+02 0.434E+01 0.261E+01 0.247E+01 -.693E-03 0.117E-02 0.908E-03
-.443E+02 0.727E+02 -.793E+01 0.450E+02 -.782E+02 0.865E+01 -.774E+00 0.549E+01 -.724E+00 0.192E-02 0.133E-02 -.425E-03
-.468E+02 -.174E+01 0.659E+02 0.472E+02 0.291E+01 -.714E+02 -.355E+00 -.116E+01 0.546E+01 0.694E-04 -.161E-03 0.131E-02
-.794E+02 -.246E+02 -.301E+02 0.836E+02 0.273E+02 0.328E+02 -.418E+01 -.275E+01 -.261E+01 -.521E-03 0.172E-02 -.228E-02
0.763E+02 0.337E+02 -.128E+02 -.798E+02 -.380E+02 0.131E+02 0.346E+01 0.433E+01 -.309E+00 -.289E-03 -.203E-03 -.287E-03
0.438E+02 -.555E+02 -.532E+02 -.453E+02 0.592E+02 0.572E+02 0.144E+01 -.372E+01 -.402E+01 0.280E-03 0.124E-03 -.159E-02
0.459E+02 -.465E+02 0.502E+02 -.466E+02 0.489E+02 -.552E+02 0.683E+00 -.246E+01 0.495E+01 0.217E-03 -.215E-02 -.461E-03
0.716E+02 0.146E+03 0.208E+03 -.733E+02 -.145E+03 -.242E+03 0.173E+01 -.924E+00 0.341E+02 -.973E-02 -.312E-01 -.137E-01
-.140E+03 -.157E+02 -.210E+03 0.135E+03 0.238E+02 0.244E+03 0.536E+01 -.802E+01 -.333E+02 0.105E-01 -.223E-01 -.408E-02
0.253E+02 -.115E+03 -.230E+03 -.661E+01 0.120E+03 0.260E+03 -.186E+02 -.487E+01 -.298E+02 -.445E-02 -.240E-01 -.509E-02
-----------------------------------------------------------------------------------------------
0.731E+01 0.701E+01 0.251E+02 0.711E-13 0.000E+00 0.568E-13 -.731E+01 -.692E+01 -.251E+02 -.329E-02 -.888E-01 -.254E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24535 10.41342 10.27605 -0.001803 -0.010773 0.004302
6.45935 11.38436 8.70376 -0.023454 -0.020222 -0.010263
6.95596 12.62951 8.66905 0.004015 0.005253 -0.005474
5.13943 7.94110 10.61487 0.002034 -0.001283 0.003661
8.89014 9.80878 10.53476 -0.013893 -0.007630 0.002302
3.96172 11.55134 11.18567 -0.002088 -0.002975 0.000565
6.16469 10.91547 7.75729 -0.001946 0.007780 0.001878
7.07549 13.18610 7.73512 -0.000575 0.014026 -0.024230
7.26820 13.15108 9.57836 0.009533 0.021951 0.026633
5.95273 7.21159 10.76407 -0.012720 0.003096 0.010830
4.81605 8.31528 11.60181 0.008186 -0.011662 -0.020552
4.29125 7.43145 10.13271 0.019734 -0.003407 0.017613
9.03789 8.72625 10.67622 0.001479 -0.026937 0.001906
8.94683 10.03596 9.45767 0.008203 0.009396 -0.040758
9.70468 10.34519 11.04380 0.001134 -0.004261 0.023642
3.27966 10.68604 11.24557 -0.001324 -0.001190 -0.007364
3.68277 12.27315 11.96669 -0.003304 0.000258 0.007123
3.83425 12.03296 10.20128 -0.009311 0.015168 -0.012019
5.57048 8.99751 9.75616 -0.004877 -0.000121 0.009368
7.65211 10.22007 11.10653 0.014514 0.004189 0.013681
5.31279 11.15871 11.41352 0.006462 0.009347 -0.002844
-----------------------------------------------------------------------------------
total drift: -0.001379 0.001530 -0.008076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5358481885 eV
energy without entropy= -116.5476442971 energy(sigma->0) = -116.53978022
d Force = 0.3433145E-03[ 0.253E-03, 0.433E-03] d Energy = 0.3472805E-03-0.397E-05
d Force =-0.3067095E+00[-0.305E+00,-0.308E+00] d Ewald =-0.3067093E+00-0.231E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000347 1 .order -0.000343 -0.000433 -0.000253
(g-gl).g = 0.818E-03 g.g = 0.137E-02 gl.gl = 0.113E-02
g(Force) = 0.137E-02 g(Stress)= 0.000E+00 ortho = 0.154E-03
gamma = 0.72273
trial = 0.29191
opt step = 0.70247 (harmonic = 0.70247) maximal distance =0.00491532
next E = -116.536022 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4792392E-04 (-0.1152330E-01)
number of electron 53.9999978 magnetization 0.0000001
augmentation part 2.4840613 magnetization 0.0000000
free energy = -0.116535899139E+03 energy without entropy= -0.116547700345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1318490E-03 (-0.2088169E-03)
number of electron 53.9999978 magnetization 0.0000001
augmentation part 2.4845906 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
1.1428
free energy = -0.116536030988E+03 energy without entropy= -0.116547834160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4743234E-05 (-0.8627940E-05)
number of electron 53.9999978 magnetization 0.0000001
augmentation part 2.4845906 magnetization 0.0000000
free energy = -0.116536026245E+03 energy without entropy= -0.116547829117E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7736 2 -58.4185 3 -58.8442 4 -59.5714 5 -59.5214
6 -59.5334 7 -41.9035 8 -42.0515 9 -42.0114 10 -41.8197
11 -41.8710 12 -41.8470 13 -41.7741 14 -41.8120 15 -41.7727
16 -41.7938 17 -41.7974 18 -41.8053 19 -80.3217 20 -80.2456
21 -80.2504
E-fermi : -6.0425 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 -25.4580 1.00000
2 -24.8054 1.00000
3 -24.7668 1.00000
4 -18.7879 1.00000
5 -17.1347 1.00000
6 -16.7044 1.00000
7 -16.4187 1.00000
8 -14.1623 1.00000
9 -12.9168 1.00000
10 -11.8478 1.00000
11 -11.5747 1.00000
12 -11.3869 1.00000
13 -10.8778 1.00000
14 -10.8083 1.00000
15 -10.6750 1.00000
16 -10.5010 1.00000
17 -10.4211 1.00000
18 -10.2330 1.00000
19 -9.6591 1.00000
20 -8.2774 1.00000
21 -7.7361 1.00000
22 -7.5115 1.00000
23 -6.9138 1.00000
24 -6.8046 1.00000
25 -6.7110 1.00001
26 -6.6104 1.00022
27 -6.2106 0.99977
28 -1.6225 -0.00000
29 -0.5403 0.00000
30 -0.1856 0.00000
31 -0.1455 0.00000
32 0.0456 0.00000
33 0.1016 0.00000
34 0.1100 0.00000
35 0.2456 0.00000
36 0.2942 0.00000
37 0.2951 0.00000
38 0.3604 0.00000
39 0.4601 0.00000
40 0.4644 0.00000
41 0.4672 0.00000
42 0.4810 0.00000
43 0.4996 0.00000
44 0.5163 0.00000
45 0.5544 0.00000
46 0.5915 0.00000
47 0.6526 0.00000
48 0.6692 0.00000
49 0.6946 0.00000
50 0.7143 0.00000
51 0.7432 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 -25.4580 1.00000
2 -24.8054 1.00000
3 -24.7668 1.00000
4 -18.7879 1.00000
5 -17.1347 1.00000
6 -16.7044 1.00000
7 -16.4187 1.00000
8 -14.1623 1.00000
9 -12.9168 1.00000
10 -11.8478 1.00000
11 -11.5747 1.00000
12 -11.3869 1.00000
13 -10.8778 1.00000
14 -10.8083 1.00000
15 -10.6750 1.00000
16 -10.5010 1.00000
17 -10.4211 1.00000
18 -10.2330 1.00000
19 -9.6591 1.00000
20 -8.2774 1.00000
21 -7.7361 1.00000
22 -7.5115 1.00000
23 -6.9138 1.00000
24 -6.8046 1.00000
25 -6.7110 1.00001
26 -6.6104 1.00022
27 -6.2106 0.99977
28 -1.6225 -0.00000
29 -0.5403 0.00000
30 -0.1856 0.00000
31 -0.1455 0.00000
32 0.0456 0.00000
33 0.1016 0.00000
34 0.1099 0.00000
35 0.2456 0.00000
36 0.2942 0.00000
37 0.2951 0.00000
38 0.3604 0.00000
39 0.4601 0.00000
40 0.4643 0.00000
41 0.4672 0.00000
42 0.4810 0.00000
43 0.4996 0.00000
44 0.5163 0.00000
45 0.5544 0.00000
46 0.5914 0.00000
47 0.6525 0.00000
48 0.6691 0.00000
49 0.6945 0.00000
50 0.7143 0.00000
51 0.7432 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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 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
11.600 -5.983 -0.698 1.202 -0.126 0.298 -0.507 0.056
-5.983 3.274 0.511 -0.888 0.091 -0.202 0.344 -0.038
-0.698 0.511 5.192 0.618 0.042 -1.625 -0.312 -0.015
1.202 -0.888 0.618 5.419 0.260 -0.312 -1.697 -0.127
-0.126 0.091 0.042 0.260 5.586 -0.015 -0.128 -1.800
0.298 -0.202 -1.625 -0.312 -0.015 0.532 0.136 0.004
-0.507 0.344 -0.312 -1.697 -0.128 0.136 0.554 0.054
0.056 -0.038 -0.015 -0.127 -1.800 0.004 0.054 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 1176.54402 2137.98880 1308.86198 4.32278 -201.54366 -239.57239
Hartree 1743.59157 2737.40665 2060.14958 -15.78098 -178.05731 -197.80706
E(xc) -215.75381 -215.48767 -215.63448 0.24576 -0.01679 -0.01318
Local -3477.91403 -5444.21094 -3942.76803 12.21101 381.82907 435.10889
n-local -87.94807 -93.96262 -95.57192 -1.85078 -1.55380 -1.89185
augment 13.57569 15.39607 15.69650 0.44047 0.22570 0.46785
Kinetic 843.99501 858.96798 865.18152 0.36924 -0.97730 3.72376
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9654789 -2.9575875 -3.1407049 -0.0424945 -0.0941054 0.0160120
in kB -0.3959353 -0.3948816 -0.4193305 -0.0056736 -0.0125645 0.0021378
external PRESSURE = -0.4033825 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.307E+02 0.494E+02 0.108E+02 0.317E+02 -.516E+02 -.351E-01 -.985E+00 0.220E+01 -.104E-02 -.418E-02 -.401E-02
0.156E+02 -.464E+01 0.143E+03 -.163E+02 0.226E+01 -.141E+03 0.708E+00 0.240E+01 -.213E+01 0.162E-02 -.104E-01 0.785E-02
-.642E+02 -.186E+03 0.872E+02 0.644E+02 0.186E+03 -.873E+02 -.145E+00 -.387E+00 0.147E+00 0.470E-02 -.708E-02 0.132E-01
0.887E+02 0.213E+03 -.710E+02 -.907E+02 -.218E+03 0.747E+02 0.203E+01 0.503E+01 -.372E+01 -.916E-02 -.183E-02 -.170E-02
-.234E+03 0.614E+02 0.238E+02 0.240E+03 -.633E+02 -.262E+02 -.596E+01 0.189E+01 0.237E+01 0.519E-02 0.768E-02 -.910E-02
0.221E+03 -.973E+02 -.344E+02 -.227E+03 0.993E+02 0.337E+02 0.624E+01 -.196E+01 0.750E+00 -.348E-02 -.270E-02 -.818E-02
0.167E+02 0.184E+02 0.815E+02 -.182E+02 -.208E+02 -.864E+02 0.152E+01 0.242E+01 0.482E+01 0.603E-03 -.144E-02 0.120E-03
-.135E+02 -.502E+02 0.620E+02 0.141E+02 0.531E+02 -.668E+02 -.613E+00 -.287E+01 0.485E+01 0.152E-02 0.109E-02 0.582E-03
-.286E+02 -.622E+02 -.320E+02 0.302E+02 0.649E+02 0.367E+02 -.162E+01 -.272E+01 -.473E+01 0.655E-03 -.172E-02 0.234E-02
-.346E+02 0.757E+02 -.163E+02 0.387E+02 -.794E+02 0.171E+02 -.410E+01 0.370E+01 -.761E+00 -.334E-02 -.773E-03 -.157E-03
0.359E+02 0.192E+02 -.703E+02 -.376E+02 -.173E+02 0.753E+02 0.165E+01 -.183E+01 -.501E+01 -.942E-03 -.912E-03 -.987E-03
0.625E+02 0.580E+02 0.225E+02 -.668E+02 -.606E+02 -.250E+02 0.433E+01 0.263E+01 0.247E+01 -.104E-02 0.162E-02 0.129E-02
-.441E+02 0.727E+02 -.781E+01 0.449E+02 -.782E+02 0.853E+01 -.759E+00 0.549E+01 -.710E+00 0.258E-02 0.177E-02 -.504E-03
-.468E+02 -.180E+01 0.658E+02 0.472E+02 0.296E+01 -.713E+02 -.360E+00 -.116E+01 0.544E+01 -.211E-04 -.269E-03 0.170E-02
-.795E+02 -.244E+02 -.302E+02 0.836E+02 0.271E+02 0.328E+02 -.419E+01 -.274E+01 -.261E+01 -.751E-03 0.243E-02 -.305E-02
0.763E+02 0.337E+02 -.127E+02 -.798E+02 -.381E+02 0.130E+02 0.346E+01 0.434E+01 -.296E+00 -.399E-03 -.469E-03 -.423E-03
0.439E+02 -.554E+02 -.532E+02 -.453E+02 0.591E+02 0.573E+02 0.144E+01 -.370E+01 -.402E+01 0.392E-03 0.979E-04 -.217E-02
0.459E+02 -.465E+02 0.501E+02 -.466E+02 0.490E+02 -.550E+02 0.686E+00 -.247E+01 0.494E+01 0.314E-03 -.316E-02 -.747E-03
0.718E+02 0.146E+03 0.208E+03 -.735E+02 -.145E+03 -.242E+03 0.174E+01 -.959E+00 0.341E+02 -.131E-01 -.415E-01 -.187E-01
-.140E+03 -.161E+02 -.210E+03 0.135E+03 0.242E+02 0.244E+03 0.536E+01 -.809E+01 -.333E+02 0.138E-01 -.309E-01 -.518E-02
0.251E+02 -.115E+03 -.230E+03 -.637E+01 0.120E+03 0.260E+03 -.187E+02 -.489E+01 -.298E+02 -.578E-02 -.335E-01 -.733E-02
-----------------------------------------------------------------------------------------------
0.732E+01 0.701E+01 0.251E+02 -.711E-13 -.711E-13 -.568E-13 -.731E+01 -.688E+01 -.250E+02 -.765E-02 -.126E+00 -.351E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24524 10.41447 10.27612 0.005941 0.011013 0.011988
6.45880 11.38388 8.70304 -0.015286 0.002914 0.030567
6.95487 12.62914 8.66741 0.025052 0.046469 -0.001500
5.14073 7.94190 10.61430 0.017527 -0.022519 0.010859
8.88957 9.80761 10.53611 -0.021926 -0.006405 -0.048352
3.96221 11.55148 11.18670 -0.027082 0.024549 -0.013207
6.16321 10.91483 7.75848 -0.010451 -0.009448 -0.035669
7.07433 13.18566 7.73224 -0.005925 -0.002554 0.002444
7.26814 13.15285 9.57682 -0.004485 -0.003743 -0.008787
5.95517 7.21308 10.76406 -0.019702 0.013192 0.009368
4.81617 8.31485 11.60090 0.004799 -0.007949 -0.009965
4.29413 7.43002 10.13216 0.013745 0.000120 0.009315
9.03448 8.72411 10.67530 -0.001259 -0.017833 0.003585
8.94764 10.03655 9.45793 0.007546 0.000087 0.002044
9.70543 10.34100 11.04595 -0.001059 -0.001607 0.028759
3.28072 10.68540 11.24413 0.000765 0.000761 -0.005355
3.68152 12.27202 11.96915 0.002804 -0.013680 -0.004449
3.83377 12.03554 10.20264 -0.004671 0.004094 0.009208
5.57087 8.99925 9.75702 -0.018128 -0.022752 -0.006127
7.65166 10.22146 11.10672 0.035287 -0.000144 0.018432
5.31316 11.16026 11.41381 0.016508 0.005434 -0.003156
-----------------------------------------------------------------------------------
total drift: 0.001892 0.003070 -0.006473
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5360262446 eV
energy without entropy= -116.5478291171 energy(sigma->0) = -116.53996054
d Force = 0.1719700E-03[-0.123E-04, 0.356E-03] d Energy = 0.1780561E-03-0.609E-05
d Force =-0.4264169E+00[-0.424E+00,-0.429E+00] d Ewald =-0.4264162E+00-0.668E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1633819E-03 (-0.6016867E-02)
number of electron 53.9999975 magnetization 0.0000001
augmentation part 2.4840192 magnetization 0.0000000
free energy = -0.116536194370E+03 energy without entropy= -0.116547995666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6305210E-04 (-0.1052526E-03)
number of electron 53.9999976 magnetization 0.0000001
augmentation part 2.4841920 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
1.2663
free energy = -0.116536257422E+03 energy without entropy= -0.116548059090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6937885E-06 (-0.5209652E-05)
number of electron 53.9999976 magnetization 0.0000001
augmentation part 2.4841920 magnetization 0.0000000
free energy = -0.116536258116E+03 energy without entropy= -0.116548058468E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7728 2 -58.4201 3 -58.8462 4 -59.5699 5 -59.5234
6 -59.5347 7 -41.9016 8 -42.0503 9 -42.0113 10 -41.8255
11 -41.8750 12 -41.8499 13 -41.7687 14 -41.8124 15 -41.7642
16 -41.7931 17 -41.7978 18 -41.8058 19 -80.3228 20 -80.2460
21 -80.2507
E-fermi : -6.0427 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 -25.4586 1.00000
2 -24.8075 1.00000
3 -24.7661 1.00000
4 -18.7825 1.00000
5 -17.1340 1.00000
6 -16.7065 1.00000
7 -16.4167 1.00000
8 -14.1638 1.00000
9 -12.9164 1.00000
10 -11.8497 1.00000
11 -11.5745 1.00000
12 -11.3854 1.00000
13 -10.8785 1.00000
14 -10.8088 1.00000
15 -10.6730 1.00000
16 -10.5006 1.00000
17 -10.4222 1.00000
18 -10.2311 1.00000
19 -9.6565 1.00000
20 -8.2799 1.00000
21 -7.7366 1.00000
22 -7.5122 1.00000
23 -6.9110 1.00000
24 -6.8058 1.00000
25 -6.7115 1.00001
26 -6.6111 1.00022
27 -6.2108 0.99977
28 -1.6272 -0.00000
29 -0.5402 0.00000
30 -0.1841 0.00000
31 -0.1445 0.00000
32 0.0460 0.00000
33 0.1022 0.00000
34 0.1097 0.00000
35 0.2451 0.00000
36 0.2909 0.00000
37 0.2954 0.00000
38 0.3615 0.00000
39 0.4595 0.00000
40 0.4650 0.00000
41 0.4667 0.00000
42 0.4798 0.00000
43 0.5006 0.00000
44 0.5164 0.00000
45 0.5502 0.00000
46 0.5902 0.00000
47 0.6502 0.00000
48 0.6664 0.00000
49 0.6944 0.00000
50 0.7134 0.00000
51 0.7403 0.00000
52 0.7920 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4586 1.00000
2 -24.8075 1.00000
3 -24.7661 1.00000
4 -18.7825 1.00000
5 -17.1340 1.00000
6 -16.7065 1.00000
7 -16.4167 1.00000
8 -14.1638 1.00000
9 -12.9164 1.00000
10 -11.8497 1.00000
11 -11.5745 1.00000
12 -11.3854 1.00000
13 -10.8785 1.00000
14 -10.8088 1.00000
15 -10.6730 1.00000
16 -10.5006 1.00000
17 -10.4222 1.00000
18 -10.2311 1.00000
19 -9.6565 1.00000
20 -8.2799 1.00000
21 -7.7366 1.00000
22 -7.5122 1.00000
23 -6.9110 1.00000
24 -6.8058 1.00000
25 -6.7115 1.00001
26 -6.6111 1.00022
27 -6.2108 0.99977
28 -1.6272 -0.00000
29 -0.5402 0.00000
30 -0.1841 0.00000
31 -0.1445 0.00000
32 0.0460 0.00000
33 0.1022 0.00000
34 0.1097 0.00000
35 0.2451 0.00000
36 0.2909 0.00000
37 0.2954 0.00000
38 0.3616 0.00000
39 0.4595 0.00000
40 0.4650 0.00000
41 0.4667 0.00000
42 0.4798 0.00000
43 0.5006 0.00000
44 0.5164 0.00000
45 0.5502 0.00000
46 0.5902 0.00000
47 0.6502 0.00000
48 0.6664 0.00000
49 0.6944 0.00000
50 0.7133 0.00000
51 0.7403 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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 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
11.603 -5.985 -0.695 1.200 -0.129 0.297 -0.506 0.057
-5.985 3.275 0.509 -0.887 0.093 -0.201 0.343 -0.039
-0.695 0.509 5.194 0.618 0.042 -1.626 -0.312 -0.014
1.200 -0.887 0.618 5.423 0.258 -0.312 -1.699 -0.127
-0.129 0.093 0.042 0.258 5.584 -0.015 -0.127 -1.800
0.297 -0.201 -1.626 -0.312 -0.015 0.533 0.136 0.004
-0.506 0.343 -0.312 -1.699 -0.127 0.136 0.554 0.054
0.057 -0.039 -0.014 -0.127 -1.800 0.004 0.054 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 1175.71421 2138.20136 1309.24991 3.55618 -201.43612 -239.43496
Hartree 1743.03290 2737.53436 2060.36831 -16.27002 -177.95422 -197.61404
E(xc) -215.74639 -215.47904 -215.62683 0.24544 -0.01665 -0.01267
Local -3476.55289 -5444.55954 -3943.37206 13.41031 381.62515 434.76528
n-local -87.94706 -93.94406 -95.54580 -1.85775 -1.55193 -1.89127
augment 13.57828 15.39511 15.69644 0.44294 0.22440 0.46753
Kinetic 843.99485 858.88515 865.13255 0.39645 -0.98797 3.70993
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9819559 -3.0225205 -3.1533302 -0.0764421 -0.0973502 -0.0102026
in kB -0.3981352 -0.4035511 -0.4210162 -0.0102062 -0.0129977 -0.0013622
external PRESSURE = -0.4075675 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.307E+02 0.494E+02 0.109E+02 0.317E+02 -.516E+02 -.157E-01 -.100E+01 0.221E+01 -.670E-03 -.408E-02 -.138E-02
0.155E+02 -.479E+01 0.143E+03 -.163E+02 0.243E+01 -.141E+03 0.714E+00 0.242E+01 -.215E+01 0.267E-02 -.163E-02 -.593E-03
-.642E+02 -.186E+03 0.873E+02 0.643E+02 0.186E+03 -.874E+02 -.152E+00 -.405E+00 0.149E+00 0.113E-02 -.572E-02 0.595E-02
0.886E+02 0.213E+03 -.709E+02 -.906E+02 -.218E+03 0.747E+02 0.202E+01 0.503E+01 -.372E+01 -.664E-02 0.133E-02 -.138E-02
-.234E+03 0.616E+02 0.239E+02 0.240E+03 -.635E+02 -.263E+02 -.595E+01 0.189E+01 0.238E+01 0.472E-02 0.493E-02 -.297E-02
0.221E+03 -.972E+02 -.345E+02 -.227E+03 0.992E+02 0.337E+02 0.624E+01 -.196E+01 0.746E+00 -.180E-02 -.303E-02 -.409E-02
0.167E+02 0.184E+02 0.815E+02 -.182E+02 -.208E+02 -.864E+02 0.153E+01 0.242E+01 0.482E+01 0.712E-03 -.207E-03 0.916E-04
-.134E+02 -.502E+02 0.620E+02 0.140E+02 0.530E+02 -.669E+02 -.609E+00 -.286E+01 0.485E+01 0.739E-03 0.601E-03 0.527E-03
-.285E+02 -.622E+02 -.319E+02 0.302E+02 0.649E+02 0.366E+02 -.162E+01 -.272E+01 -.472E+01 0.128E-03 -.984E-03 0.139E-02
-.347E+02 0.757E+02 -.163E+02 0.388E+02 -.794E+02 0.171E+02 -.411E+01 0.370E+01 -.765E+00 -.192E-02 -.584E-03 -.182E-03
0.360E+02 0.192E+02 -.703E+02 -.377E+02 -.173E+02 0.753E+02 0.166E+01 -.183E+01 -.501E+01 -.638E-03 -.212E-03 -.797E-03
0.625E+02 0.581E+02 0.225E+02 -.668E+02 -.607E+02 -.250E+02 0.433E+01 0.264E+01 0.247E+01 -.776E-03 0.135E-02 0.821E-03
-.440E+02 0.727E+02 -.776E+01 0.447E+02 -.782E+02 0.846E+01 -.750E+00 0.548E+01 -.706E+00 0.164E-02 0.116E-02 0.208E-03
-.469E+02 -.187E+01 0.658E+02 0.473E+02 0.303E+01 -.712E+02 -.367E+00 -.116E+01 0.543E+01 -.144E-03 0.219E-03 0.451E-03
-.794E+02 -.242E+02 -.303E+02 0.836E+02 0.269E+02 0.329E+02 -.418E+01 -.272E+01 -.261E+01 -.740E-03 0.157E-02 -.201E-02
0.763E+02 0.338E+02 -.126E+02 -.797E+02 -.381E+02 0.129E+02 0.345E+01 0.434E+01 -.287E+00 -.488E-03 -.385E-03 0.367E-04
0.439E+02 -.553E+02 -.533E+02 -.454E+02 0.590E+02 0.573E+02 0.145E+01 -.370E+01 -.403E+01 0.292E-04 0.421E-03 -.954E-03
0.459E+02 -.466E+02 0.500E+02 -.466E+02 0.491E+02 -.550E+02 0.687E+00 -.247E+01 0.493E+01 0.122E-03 -.181E-02 -.956E-03
0.719E+02 0.146E+03 0.208E+03 -.737E+02 -.145E+03 -.242E+03 0.177E+01 -.101E+01 0.341E+02 -.482E-03 -.179E-01 -.389E-02
-.140E+03 -.164E+02 -.210E+03 0.135E+03 0.246E+02 0.244E+03 0.535E+01 -.816E+01 -.333E+02 -.112E-01 -.187E-01 -.996E-02
0.251E+02 -.115E+03 -.230E+03 -.640E+01 0.120E+03 0.260E+03 -.187E+02 -.493E+01 -.298E+02 -.115E-01 -.201E-01 -.368E-02
-----------------------------------------------------------------------------------------------
0.727E+01 0.707E+01 0.251E+02 0.142E-13 0.853E-13 -.568E-13 -.725E+01 -.701E+01 -.251E+02 -.251E-01 -.638E-01 -.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24528 10.41543 10.27638 0.011957 0.002565 0.016795
6.45812 11.38359 8.70307 0.003916 0.052878 0.018221
6.95452 12.62972 8.66619 0.007660 0.003606 0.003623
5.14200 7.94206 10.61407 0.008536 -0.017530 0.008091
8.88877 9.80664 10.53621 0.008177 -0.007686 -0.034364
3.96207 11.55202 11.18722 -0.020013 0.017376 -0.014364
6.16195 10.91419 7.75870 -0.008539 -0.007850 -0.031613
7.07338 13.18530 7.73020 -0.006085 -0.004383 0.008834
7.26801 13.15407 9.57554 -0.006637 -0.008433 -0.019301
5.95658 7.21439 10.76422 -0.003914 0.003145 0.011790
4.81634 8.31439 11.60005 0.001262 -0.004314 0.004137
4.29646 7.42898 10.13193 0.006792 -0.001775 0.003589
9.03198 8.72223 10.67469 -0.004754 -0.001252 -0.001317
8.94835 10.03697 9.45816 0.005303 -0.001851 0.012115
9.70596 10.33793 11.04802 -0.018498 -0.013640 0.013125
3.28150 10.68495 11.24299 0.003257 0.005240 -0.004561
3.68066 12.27096 11.97085 0.003810 -0.014334 -0.004881
3.83334 12.03748 10.20380 -0.002580 0.002996 0.012887
5.57082 9.00010 9.75754 -0.012767 -0.017677 -0.014105
7.65198 10.22246 11.10719 0.022495 0.000653 0.010372
5.31372 11.16148 11.41396 0.000623 0.012267 0.000926
-----------------------------------------------------------------------------------
total drift: -0.001342 -0.003054 -0.013465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5362581156 eV
energy without entropy= -116.5480584682 energy(sigma->0) = -116.54019157
d Force = 0.2156619E-03[ 0.139E-03, 0.292E-03] d Energy = 0.2318710E-03-0.162E-04
d Force = 0.2293227E+00[ 0.231E+00, 0.228E+00] d Ewald = 0.2293230E+00-0.313E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000232 1 .order -0.000216 -0.000292 -0.000139
(g-gl).g = 0.109E-02 g.g = 0.805E-03 gl.gl = 0.137E-02
g(Force) = 0.805E-03 g(Stress)= 0.000E+00 ortho =-0.299E-04
gamma = 0.79695
trial = 0.37402
opt step = 0.71469 (harmonic = 0.71469) maximal distance =0.00445930
next E = -116.536305 (d E = -0.00028)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2546302E-04 (-0.5015505E-02)
number of electron 53.9999973 magnetization 0.0000000
augmentation part 2.4838591 magnetization 0.0000000
free energy = -0.116536282885E+03 energy without entropy= -0.116548081701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5453839E-04 (-0.8754413E-04)
number of electron 53.9999973 magnetization 0.0000000
augmentation part 2.4839995 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
1.2504
free energy = -0.116536337423E+03 energy without entropy= -0.116548136631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8057359E-06 (-0.4023801E-05)
number of electron 53.9999973 magnetization 0.0000000
augmentation part 2.4839995 magnetization 0.0000000
free energy = -0.116536338229E+03 energy without entropy= -0.116548136298E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7728 2 -58.4215 3 -58.8487 4 -59.5685 5 -59.5245
6 -59.5360 7 -41.9013 8 -42.0505 9 -42.0104 10 -41.8298
11 -41.8777 12 -41.8513 13 -41.7636 14 -41.8105 15 -41.7561
16 -41.7933 17 -41.7991 18 -41.8061 19 -80.3231 20 -80.2464
21 -80.2507
E-fermi : -6.0426 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 -25.4590 1.00000
2 -24.8092 1.00000
3 -24.7654 1.00000
4 -18.7782 1.00000
5 -17.1332 1.00000
6 -16.7080 1.00000
7 -16.4147 1.00000
8 -14.1652 1.00000
9 -12.9158 1.00000
10 -11.8511 1.00000
11 -11.5740 1.00000
12 -11.3842 1.00000
13 -10.8791 1.00000
14 -10.8090 1.00000
15 -10.6712 1.00000
16 -10.4997 1.00000
17 -10.4232 1.00000
18 -10.2294 1.00000
19 -9.6544 1.00000
20 -8.2821 1.00000
21 -7.7368 1.00000
22 -7.5127 1.00000
23 -6.9087 1.00000
24 -6.8065 1.00000
25 -6.7115 1.00001
26 -6.6116 1.00022
27 -6.2108 0.99977
28 -1.6317 -0.00000
29 -0.5406 0.00000
30 -0.1838 0.00000
31 -0.1448 0.00000
32 0.0459 0.00000
33 0.1024 0.00000
34 0.1098 0.00000
35 0.2455 0.00000
36 0.2895 0.00000
37 0.2964 0.00000
38 0.3623 0.00000
39 0.4591 0.00000
40 0.4646 0.00000
41 0.4662 0.00000
42 0.4793 0.00000
43 0.5014 0.00000
44 0.5176 0.00000
45 0.5497 0.00000
46 0.5893 0.00000
47 0.6501 0.00000
48 0.6664 0.00000
49 0.6939 0.00000
50 0.7126 0.00000
51 0.7407 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 -25.4590 1.00000
2 -24.8092 1.00000
3 -24.7654 1.00000
4 -18.7782 1.00000
5 -17.1332 1.00000
6 -16.7080 1.00000
7 -16.4147 1.00000
8 -14.1652 1.00000
9 -12.9158 1.00000
10 -11.8511 1.00000
11 -11.5740 1.00000
12 -11.3842 1.00000
13 -10.8791 1.00000
14 -10.8090 1.00000
15 -10.6712 1.00000
16 -10.4997 1.00000
17 -10.4232 1.00000
18 -10.2294 1.00000
19 -9.6544 1.00000
20 -8.2821 1.00000
21 -7.7368 1.00000
22 -7.5127 1.00000
23 -6.9087 1.00000
24 -6.8065 1.00000
25 -6.7115 1.00001
26 -6.6116 1.00022
27 -6.2108 0.99977
28 -1.6317 -0.00000
29 -0.5406 0.00000
30 -0.1838 0.00000
31 -0.1448 0.00000
32 0.0459 0.00000
33 0.1025 0.00000
34 0.1098 0.00000
35 0.2455 0.00000
36 0.2895 0.00000
37 0.2964 0.00000
38 0.3623 0.00000
39 0.4591 0.00000
40 0.4646 0.00000
41 0.4662 0.00000
42 0.4793 0.00000
43 0.5013 0.00000
44 0.5176 0.00000
45 0.5497 0.00000
46 0.5894 0.00000
47 0.6501 0.00000
48 0.6664 0.00000
49 0.6939 0.00000
50 0.7127 0.00000
51 0.7407 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 -0.008 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
11.604 -5.985 -0.692 1.198 -0.133 0.296 -0.506 0.058
-5.985 3.275 0.507 -0.885 0.096 -0.200 0.343 -0.039
-0.692 0.507 5.195 0.618 0.041 -1.626 -0.312 -0.014
1.198 -0.885 0.618 5.426 0.256 -0.312 -1.700 -0.126
-0.133 0.096 0.041 0.256 5.582 -0.014 -0.126 -1.799
0.296 -0.200 -1.626 -0.312 -0.014 0.533 0.136 0.004
-0.506 0.343 -0.312 -1.700 -0.126 0.136 0.555 0.053
0.058 -0.039 -0.014 -0.126 -1.799 0.004 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 1174.95586 2138.39593 1309.60170 2.85793 -201.33743 -239.30882
Hartree 1742.51244 2737.65590 2060.56109 -16.71507 -177.86305 -197.43698
E(xc) -215.74039 -215.47190 -215.62054 0.24509 -0.01651 -0.01225
Local -3475.30010 -5444.88636 -3943.91010 14.49941 381.43959 434.44750
n-local -87.94469 -93.92676 -95.52733 -1.86322 -1.55255 -1.89191
augment 13.58036 15.39373 15.69628 0.44510 0.22329 0.46712
Kinetic 843.99307 858.80387 865.08993 0.41940 -0.99822 3.69567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9993081 -3.0914535 -3.1648273 -0.1113603 -0.1048800 -0.0396677
in kB -0.4004520 -0.4127547 -0.4225512 -0.0148682 -0.0140030 -0.0052962
external PRESSURE = -0.4119193 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.307E+02 0.493E+02 0.109E+02 0.317E+02 -.515E+02 0.319E-03 -.101E+01 0.222E+01 -.135E-02 -.284E-02 -.127E-02
0.155E+02 -.492E+01 0.143E+03 -.162E+02 0.259E+01 -.141E+03 0.720E+00 0.243E+01 -.216E+01 0.233E-02 -.761E-03 -.850E-04
-.641E+02 -.186E+03 0.873E+02 0.643E+02 0.186E+03 -.875E+02 -.158E+00 -.417E+00 0.151E+00 0.933E-03 -.482E-02 0.578E-02
0.884E+02 0.213E+03 -.709E+02 -.905E+02 -.218E+03 0.746E+02 0.201E+01 0.504E+01 -.372E+01 -.647E-02 0.156E-02 -.138E-02
-.234E+03 0.618E+02 0.240E+02 0.240E+03 -.637E+02 -.264E+02 -.593E+01 0.190E+01 0.239E+01 0.390E-02 0.500E-02 -.325E-02
0.221E+03 -.971E+02 -.345E+02 -.227E+03 0.991E+02 0.338E+02 0.624E+01 -.196E+01 0.743E+00 -.171E-02 -.231E-02 -.373E-02
0.167E+02 0.184E+02 0.815E+02 -.183E+02 -.208E+02 -.863E+02 0.153E+01 0.243E+01 0.482E+01 0.612E-03 -.689E-04 0.781E-04
-.134E+02 -.501E+02 0.621E+02 0.140E+02 0.529E+02 -.669E+02 -.606E+00 -.286E+01 0.485E+01 0.630E-03 0.548E-03 0.565E-03
-.285E+02 -.622E+02 -.319E+02 0.302E+02 0.649E+02 0.366E+02 -.162E+01 -.272E+01 -.472E+01 -.239E-04 -.942E-03 0.117E-02
-.347E+02 0.757E+02 -.163E+02 0.389E+02 -.794E+02 0.171E+02 -.412E+01 0.370E+01 -.768E+00 -.173E-02 -.639E-03 -.127E-03
0.361E+02 0.192E+02 -.703E+02 -.377E+02 -.174E+02 0.753E+02 0.167E+01 -.183E+01 -.502E+01 -.752E-03 -.647E-04 -.564E-03
0.624E+02 0.582E+02 0.225E+02 -.667E+02 -.608E+02 -.250E+02 0.433E+01 0.265E+01 0.247E+01 -.890E-03 0.122E-02 0.716E-03
-.439E+02 0.728E+02 -.771E+01 0.446E+02 -.782E+02 0.841E+01 -.741E+00 0.548E+01 -.702E+00 0.144E-02 0.104E-02 0.148E-03
-.469E+02 -.192E+01 0.658E+02 0.473E+02 0.309E+01 -.712E+02 -.375E+00 -.117E+01 0.543E+01 -.230E-03 0.323E-03 0.347E-03
-.794E+02 -.241E+02 -.303E+02 0.836E+02 0.267E+02 0.329E+02 -.418E+01 -.270E+01 -.262E+01 -.737E-03 0.154E-02 -.188E-02
0.763E+02 0.338E+02 -.125E+02 -.797E+02 -.382E+02 0.128E+02 0.345E+01 0.434E+01 -.279E+00 -.479E-03 -.179E-03 0.476E-04
0.440E+02 -.552E+02 -.534E+02 -.454E+02 0.589E+02 0.574E+02 0.145E+01 -.369E+01 -.403E+01 0.642E-06 0.394E-03 -.946E-03
0.459E+02 -.467E+02 0.500E+02 -.466E+02 0.491E+02 -.549E+02 0.689E+00 -.248E+01 0.493E+01 0.811E-04 -.159E-02 -.785E-03
0.721E+02 0.145E+03 0.208E+03 -.739E+02 -.144E+03 -.242E+03 0.180E+01 -.105E+01 0.341E+02 -.126E-02 -.161E-01 -.476E-02
-.140E+03 -.168E+02 -.210E+03 0.135E+03 0.250E+02 0.244E+03 0.534E+01 -.822E+01 -.333E+02 -.102E-01 -.164E-01 -.893E-02
0.251E+02 -.116E+03 -.230E+03 -.642E+01 0.121E+03 0.260E+03 -.187E+02 -.496E+01 -.298E+02 -.110E-01 -.179E-01 -.323E-02
-----------------------------------------------------------------------------------------------
0.721E+01 0.715E+01 0.251E+02 0.142E-13 0.568E-13 0.000E+00 -.719E+01 -.710E+01 -.251E+02 -.270E-01 -.530E-01 -.221E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24531 10.41631 10.27662 0.016962 -0.005726 0.020872
6.45751 11.38332 8.70309 0.021213 0.099753 0.006168
6.95421 12.63024 8.66508 -0.007540 -0.033667 0.008002
5.14315 7.94222 10.61387 0.001052 -0.012892 0.005613
8.88804 9.80576 10.53631 0.037354 -0.009091 -0.020742
3.96195 11.55251 11.18768 -0.014602 0.011670 -0.014248
6.16080 10.91361 7.75890 -0.006665 -0.006431 -0.027461
7.07251 13.18496 7.72834 -0.006389 -0.006324 0.014689
7.26790 13.15518 9.57438 -0.008548 -0.012837 -0.028684
5.95786 7.21559 10.76437 0.010679 -0.006350 0.013869
4.81650 8.31397 11.59928 -0.001809 -0.001269 0.016740
4.29859 7.42804 10.13171 0.000535 -0.003927 -0.001776
9.02971 8.72052 10.67413 -0.008130 0.013522 -0.005906
8.94901 10.03736 9.45837 0.003129 -0.003879 0.019739
9.70644 10.33514 11.04991 -0.034820 -0.025326 -0.001247
3.28221 10.68454 11.24195 0.005351 0.009012 -0.004092
3.67988 12.26999 11.97240 0.004423 -0.014957 -0.005007
3.83294 12.03926 10.20486 -0.001013 0.002042 0.015362
5.57078 9.00088 9.75801 -0.008934 -0.013907 -0.019615
7.65227 10.22338 11.10762 0.011217 0.001492 0.004105
5.31424 11.16259 11.41409 -0.013464 0.019090 0.003619
-----------------------------------------------------------------------------------
total drift: -0.000879 -0.000613 -0.015280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5363382290 eV
energy without entropy= -116.5481362982 energy(sigma->0) = -116.54027092
d Force = 0.6617377E-04[ 0.553E-05, 0.127E-03] d Energy = 0.8011335E-04-0.139E-04
d Force = 0.2119961E+00[ 0.213E+00, 0.211E+00] d Ewald = 0.2119963E+00-0.241E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1860445E-03 (-0.5505787E-02)
number of electron 53.9999970 magnetization 0.0000000
augmentation part 2.4838388 magnetization 0.0000001
free energy = -0.116536523468E+03 energy without entropy= -0.116548332582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6361251E-04 (-0.9805384E-04)
number of electron 53.9999970 magnetization 0.0000000
augmentation part 2.4838409 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
1.2614
free energy = -0.116536587080E+03 energy without entropy= -0.116548395684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1162876E-05 (-0.3677913E-05)
number of electron 53.9999970 magnetization 0.0000000
augmentation part 2.4838409 magnetization 0.0000001
free energy = -0.116536588243E+03 energy without entropy= -0.116548396399E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4219 3 -58.8450 4 -59.5671 5 -59.5251
6 -59.5362 7 -41.8898 8 -42.0466 9 -42.0094 10 -41.8341
11 -41.8788 12 -41.8528 13 -41.7629 14 -41.8155 15 -41.7554
16 -41.7947 17 -41.8024 18 -41.8110 19 -80.3236 20 -80.2471
21 -80.2499
E-fermi : -6.0437 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 -24.8090 1.00000
3 -24.7632 1.00000
4 -18.7811 1.00000
5 -17.1338 1.00000
6 -16.7093 1.00000
7 -16.4161 1.00000
8 -14.1603 1.00000
9 -12.9139 1.00000
10 -11.8511 1.00000
11 -11.5738 1.00000
12 -11.3823 1.00000
13 -10.8800 1.00000
14 -10.8101 1.00000
15 -10.6711 1.00000
16 -10.5002 1.00000
17 -10.4243 1.00000
18 -10.2283 1.00000
19 -9.6555 1.00000
20 -8.2805 1.00000
21 -7.7360 1.00000
22 -7.5147 1.00000
23 -6.9107 1.00000
24 -6.8064 1.00000
25 -6.7122 1.00001
26 -6.6105 1.00023
27 -6.2118 0.99976
28 -1.6259 -0.00000
29 -0.5412 0.00000
30 -0.1847 0.00000
31 -0.1462 0.00000
32 0.0457 0.00000
33 0.1019 0.00000
34 0.1084 0.00000
35 0.2430 0.00000
36 0.2896 0.00000
37 0.2970 0.00000
38 0.3615 0.00000
39 0.4588 0.00000
40 0.4641 0.00000
41 0.4669 0.00000
42 0.4787 0.00000
43 0.5017 0.00000
44 0.5181 0.00000
45 0.5485 0.00000
46 0.5899 0.00000
47 0.6469 0.00000
48 0.6657 0.00000
49 0.6937 0.00000
50 0.7135 0.00000
51 0.7398 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 -25.4574 1.00000
2 -24.8090 1.00000
3 -24.7632 1.00000
4 -18.7811 1.00000
5 -17.1338 1.00000
6 -16.7093 1.00000
7 -16.4161 1.00000
8 -14.1603 1.00000
9 -12.9139 1.00000
10 -11.8511 1.00000
11 -11.5738 1.00000
12 -11.3823 1.00000
13 -10.8800 1.00000
14 -10.8101 1.00000
15 -10.6711 1.00000
16 -10.5002 1.00000
17 -10.4243 1.00000
18 -10.2283 1.00000
19 -9.6555 1.00000
20 -8.2805 1.00000
21 -7.7360 1.00000
22 -7.5147 1.00000
23 -6.9107 1.00000
24 -6.8064 1.00000
25 -6.7122 1.00001
26 -6.6105 1.00023
27 -6.2118 0.99976
28 -1.6259 -0.00000
29 -0.5412 0.00000
30 -0.1846 0.00000
31 -0.1462 0.00000
32 0.0457 0.00000
33 0.1019 0.00000
34 0.1084 0.00000
35 0.2430 0.00000
36 0.2896 0.00000
37 0.2970 0.00000
38 0.3615 0.00000
39 0.4587 0.00000
40 0.4642 0.00000
41 0.4669 0.00000
42 0.4787 0.00000
43 0.5017 0.00000
44 0.5181 0.00000
45 0.5485 0.00000
46 0.5899 0.00000
47 0.6469 0.00000
48 0.6658 0.00000
49 0.6937 0.00000
50 0.7135 0.00000
51 0.7398 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 38.251 -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
11.597 -5.981 -0.686 1.198 -0.133 0.294 -0.506 0.058
-5.981 3.273 0.504 -0.885 0.095 -0.199 0.343 -0.039
-0.686 0.504 5.191 0.617 0.039 -1.625 -0.312 -0.013
1.198 -0.885 0.617 5.423 0.256 -0.312 -1.699 -0.126
-0.133 0.095 0.039 0.256 5.580 -0.014 -0.126 -1.798
0.294 -0.199 -1.625 -0.312 -0.014 0.532 0.136 0.004
-0.506 0.343 -0.312 -1.699 -0.126 0.136 0.554 0.053
0.058 -0.039 -0.013 -0.126 -1.798 0.004 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 1174.11878 2138.73471 1309.69359 2.23972 -201.31479 -239.05100
Hartree 1741.92539 2737.74096 2060.68469 -17.21398 -177.83109 -197.25519
E(xc) -215.74101 -215.46986 -215.61928 0.24537 -0.01625 -0.01166
Local -3473.91984 -5445.23863 -3944.13861 15.61759 381.38362 434.01635
n-local -87.95503 -93.93358 -95.53584 -1.87316 -1.55047 -1.88547
augment 13.58077 15.38992 15.69450 0.44665 0.22190 0.46576
Kinetic 844.05225 858.77192 865.08502 0.43423 -1.01738 3.66416
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9945335 -3.0604097 -3.1917761 -0.1035679 -0.1244597 -0.0570669
in kB -0.3998145 -0.4086099 -0.4261493 -0.0138278 -0.0166172 -0.0076193
external PRESSURE = -0.4115246 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.307E+02 0.493E+02 0.109E+02 0.317E+02 -.515E+02 -.861E-02 -.103E+01 0.220E+01 -.524E-03 -.331E-02 0.704E-03
0.156E+02 -.476E+01 0.143E+03 -.163E+02 0.240E+01 -.141E+03 0.710E+00 0.240E+01 -.217E+01 0.324E-02 -.234E-02 -.854E-03
-.642E+02 -.186E+03 0.875E+02 0.644E+02 0.186E+03 -.876E+02 -.156E+00 -.401E+00 0.147E+00 0.515E-02 0.445E-02 0.488E-02
0.883E+02 0.213E+03 -.709E+02 -.903E+02 -.218E+03 0.746E+02 0.200E+01 0.504E+01 -.372E+01 -.638E-02 0.786E-03 0.212E-03
-.234E+03 0.620E+02 0.241E+02 0.240E+03 -.639E+02 -.265E+02 -.593E+01 0.191E+01 0.241E+01 0.369E-02 0.486E-02 -.233E-02
0.221E+03 -.970E+02 -.345E+02 -.227E+03 0.990E+02 0.338E+02 0.625E+01 -.197E+01 0.746E+00 -.125E-02 -.272E-02 -.233E-02
0.168E+02 0.184E+02 0.814E+02 -.183E+02 -.209E+02 -.862E+02 0.153E+01 0.242E+01 0.480E+01 0.921E-03 -.406E-04 0.757E-04
-.133E+02 -.500E+02 0.621E+02 0.139E+02 0.529E+02 -.669E+02 -.602E+00 -.285E+01 0.485E+01 0.679E-03 0.774E-04 0.217E-02
-.285E+02 -.622E+02 -.318E+02 0.302E+02 0.649E+02 0.365E+02 -.162E+01 -.272E+01 -.472E+01 -.176E-03 -.122E-02 -.116E-03
-.348E+02 0.757E+02 -.164E+02 0.390E+02 -.794E+02 0.172E+02 -.413E+01 0.370E+01 -.772E+00 -.162E-02 -.714E-03 -.546E-04
0.361E+02 0.192E+02 -.703E+02 -.378E+02 -.174E+02 0.753E+02 0.167E+01 -.183E+01 -.502E+01 -.667E-03 -.154E-03 -.567E-03
0.624E+02 0.583E+02 0.226E+02 -.667E+02 -.609E+02 -.250E+02 0.433E+01 0.265E+01 0.247E+01 -.931E-03 0.106E-02 0.895E-03
-.438E+02 0.728E+02 -.767E+01 0.445E+02 -.783E+02 0.836E+01 -.729E+00 0.548E+01 -.700E+00 0.167E-02 0.684E-03 0.377E-03
-.470E+02 -.199E+01 0.657E+02 0.474E+02 0.317E+01 -.712E+02 -.380E+00 -.118E+01 0.543E+01 0.726E-04 0.506E-03 0.777E-05
-.794E+02 -.239E+02 -.304E+02 0.836E+02 0.266E+02 0.330E+02 -.418E+01 -.269E+01 -.263E+01 -.102E-03 0.187E-02 -.156E-02
0.762E+02 0.339E+02 -.125E+02 -.797E+02 -.382E+02 0.127E+02 0.344E+01 0.435E+01 -.273E+00 -.647E-03 -.416E-03 0.355E-03
0.440E+02 -.551E+02 -.535E+02 -.455E+02 0.587E+02 0.575E+02 0.145E+01 -.368E+01 -.404E+01 -.823E-04 0.667E-03 -.527E-03
0.459E+02 -.467E+02 0.500E+02 -.466E+02 0.492E+02 -.549E+02 0.690E+00 -.249E+01 0.493E+01 -.104E-04 -.116E-02 -.108E-02
0.722E+02 0.145E+03 0.208E+03 -.740E+02 -.144E+03 -.242E+03 0.184E+01 -.109E+01 0.341E+02 0.300E-02 -.124E-01 0.295E-02
-.140E+03 -.170E+02 -.210E+03 0.135E+03 0.253E+02 0.244E+03 0.529E+01 -.827E+01 -.334E+02 -.807E-02 -.174E-01 -.820E-02
0.251E+02 -.116E+03 -.230E+03 -.642E+01 0.121E+03 0.260E+03 -.187E+02 -.500E+01 -.298E+02 -.642E-02 -.229E-01 -.298E-02
-----------------------------------------------------------------------------------------------
0.720E+01 0.730E+01 0.251E+02 -.142E-13 0.568E-13 0.568E-13 -.720E+01 -.725E+01 -.251E+02 -.847E-02 -.498E-01 -.797E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24557 10.41711 10.27715 0.007713 -0.006008 0.016159
6.45718 11.38443 8.70321 -0.007855 0.025995 -0.019993
6.95380 12.63029 8.66407 0.008847 0.015964 -0.001531
5.14433 7.94219 10.61374 -0.006698 -0.004742 0.005462
8.88782 9.80474 10.53612 0.037146 -0.010828 0.004589
3.96163 11.55317 11.18795 -0.000998 -0.003077 -0.005972
6.15954 10.91294 7.75872 0.004782 0.012214 0.005283
7.07155 13.18454 7.72666 -0.005930 -0.008832 0.021007
7.26766 13.15613 9.57280 -0.006759 -0.012363 -0.028295
5.95931 7.21671 10.76471 0.024005 -0.014860 0.014922
4.81664 8.31353 11.59873 -0.003090 0.000276 0.023471
4.30074 7.42703 10.13147 -0.005429 -0.007352 -0.006369
9.02730 8.71898 10.67349 -0.008365 0.019091 -0.010861
8.94971 10.03769 9.45885 0.003437 -0.002833 0.012614
9.70645 10.33196 11.05180 -0.034035 -0.027871 -0.008868
3.28300 10.68425 11.24085 0.004534 0.010522 -0.004620
3.67915 12.26880 11.97390 0.001924 -0.010497 -0.002123
3.83253 12.04107 10.20614 -0.001155 0.006526 0.006785
5.57062 9.00147 9.75821 0.000684 -0.000450 -0.019469
7.65271 10.22432 11.10811 0.007434 -0.000942 -0.003991
5.31457 11.16398 11.41428 -0.020191 0.020067 0.001800
-----------------------------------------------------------------------------------
total drift: -0.005291 -0.000713 -0.011530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5365882431 eV
energy without entropy= -116.5483963987 energy(sigma->0) = -116.54052429
d Force = 0.2359980E-03[ 0.154E-03, 0.318E-03] d Energy = 0.2500141E-03-0.140E-04
d Force = 0.4064026E+00[ 0.408E+00, 0.405E+00] d Ewald = 0.4064026E+00-0.307E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000250 1 .order -0.000236 -0.000318 -0.000154
(g-gl).g = 0.961E-03 g.g = 0.109E-02 gl.gl = 0.805E-03
g(Force) = 0.109E-02 g(Stress)= 0.000E+00 ortho = 0.162E-04
gamma = 1.19465
trial = 0.28800
opt step = 0.55687 (harmonic = 0.55687) maximal distance =0.00416532
next E = -116.536646 (d E = -0.00031)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3050966E-04 (-0.4789947E-02)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4837560 magnetization 0.0000000
free energy = -0.116536617590E+03 energy without entropy= -0.116548436821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5270964E-04 (-0.8338453E-04)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4837326 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
1.2705
free energy = -0.116536670300E+03 energy without entropy= -0.116548488651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2646821E-05 (-0.3378708E-05)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4837326 magnetization 0.0000000
free energy = -0.116536672946E+03 energy without entropy= -0.116548490889E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4216 3 -58.8430 4 -59.5658 5 -59.5262
6 -59.5364 7 -41.8792 8 -42.0430 9 -42.0082 10 -41.8379
11 -41.8797 12 -41.8541 13 -41.7626 14 -41.8201 15 -41.7550
16 -41.7956 17 -41.8051 18 -41.8149 19 -80.3230 20 -80.2474
21 -80.2490
E-fermi : -6.0444 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 -25.4555 1.00000
2 -24.8083 1.00000
3 -24.7610 1.00000
4 -18.7836 1.00000
5 -17.1343 1.00000
6 -16.7103 1.00000
7 -16.4173 1.00000
8 -14.1560 1.00000
9 -12.9120 1.00000
10 -11.8508 1.00000
11 -11.5735 1.00000
12 -11.3806 1.00000
13 -10.8806 1.00000
14 -10.8111 1.00000
15 -10.6710 1.00000
16 -10.5006 1.00000
17 -10.4251 1.00000
18 -10.2273 1.00000
19 -9.6564 1.00000
20 -8.2790 1.00000
21 -7.7350 1.00000
22 -7.5164 1.00000
23 -6.9125 1.00000
24 -6.8059 1.00000
25 -6.7125 1.00001
26 -6.6093 1.00024
27 -6.2126 0.99975
28 -1.6208 -0.00000
29 -0.5417 0.00000
30 -0.1856 0.00000
31 -0.1470 0.00000
32 0.0458 0.00000
33 0.1017 0.00000
34 0.1076 0.00000
35 0.2406 0.00000
36 0.2913 0.00000
37 0.2975 0.00000
38 0.3608 0.00000
39 0.4593 0.00000
40 0.4641 0.00000
41 0.4675 0.00000
42 0.4785 0.00000
43 0.5016 0.00000
44 0.5187 0.00000
45 0.5483 0.00000
46 0.5914 0.00000
47 0.6450 0.00000
48 0.6659 0.00000
49 0.6941 0.00000
50 0.7156 0.00000
51 0.7397 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 -25.4555 1.00000
2 -24.8083 1.00000
3 -24.7610 1.00000
4 -18.7836 1.00000
5 -17.1343 1.00000
6 -16.7103 1.00000
7 -16.4173 1.00000
8 -14.1560 1.00000
9 -12.9120 1.00000
10 -11.8508 1.00000
11 -11.5735 1.00000
12 -11.3806 1.00000
13 -10.8806 1.00000
14 -10.8111 1.00000
15 -10.6710 1.00000
16 -10.5006 1.00000
17 -10.4251 1.00000
18 -10.2273 1.00000
19 -9.6564 1.00000
20 -8.2790 1.00000
21 -7.7350 1.00000
22 -7.5164 1.00000
23 -6.9125 1.00000
24 -6.8059 1.00000
25 -6.7125 1.00001
26 -6.6093 1.00024
27 -6.2126 0.99975
28 -1.6208 -0.00000
29 -0.5417 0.00000
30 -0.1856 0.00000
31 -0.1470 0.00000
32 0.0458 0.00000
33 0.1017 0.00000
34 0.1076 0.00000
35 0.2406 0.00000
36 0.2913 0.00000
37 0.2975 0.00000
38 0.3608 0.00000
39 0.4593 0.00000
40 0.4641 0.00000
41 0.4675 0.00000
42 0.4785 0.00000
43 0.5016 0.00000
44 0.5187 0.00000
45 0.5483 0.00000
46 0.5914 0.00000
47 0.6450 0.00000
48 0.6659 0.00000
49 0.6941 0.00000
50 0.7156 0.00000
51 0.7397 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 38.251 -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
11.589 -5.976 -0.682 1.200 -0.132 0.292 -0.507 0.058
-5.976 3.270 0.501 -0.886 0.095 -0.198 0.343 -0.039
-0.682 0.501 5.186 0.617 0.036 -1.623 -0.312 -0.013
1.200 -0.886 0.617 5.420 0.256 -0.312 -1.698 -0.126
-0.132 0.095 0.036 0.256 5.578 -0.013 -0.126 -1.797
0.292 -0.198 -1.623 -0.312 -0.013 0.532 0.136 0.004
-0.507 0.343 -0.312 -1.698 -0.126 0.136 0.554 0.053
0.058 -0.039 -0.013 -0.126 -1.797 0.004 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 1173.33538 2139.05082 1309.77844 1.66306 -201.29461 -238.81007
Hartree 1741.37136 2737.81958 2060.78854 -17.67663 -177.80377 -197.08687
E(xc) -215.74205 -215.46831 -215.61857 0.24569 -0.01604 -0.01111
Local -3472.62561 -5445.56521 -3944.34086 16.65945 381.33357 433.61566
n-local -87.95597 -93.93646 -95.53705 -1.88232 -1.54505 -1.88004
augment 13.58097 15.38627 15.69273 0.44819 0.22059 0.46455
Kinetic 844.10294 858.74034 865.07677 0.44973 -1.03539 3.63507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9888358 -3.0288192 -3.2158452 -0.0928372 -0.1406973 -0.0728012
in kB -0.3990537 -0.4043921 -0.4293629 -0.0123951 -0.0187852 -0.0097200
external PRESSURE = -0.4109362 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.306E+02 0.493E+02 0.110E+02 0.317E+02 -.514E+02 -.954E-02 -.104E+01 0.219E+01 -.948E-04 -.349E-02 0.105E-02
0.157E+02 -.463E+01 0.143E+03 -.165E+02 0.222E+01 -.141E+03 0.702E+00 0.236E+01 -.218E+01 0.350E-02 -.227E-02 -.205E-03
-.643E+02 -.186E+03 0.876E+02 0.644E+02 0.186E+03 -.877E+02 -.154E+00 -.387E+00 0.144E+00 0.516E-02 0.402E-02 0.510E-02
0.882E+02 0.213E+03 -.708E+02 -.902E+02 -.218E+03 0.746E+02 0.199E+01 0.505E+01 -.372E+01 -.565E-02 0.101E-02 0.156E-03
-.234E+03 0.622E+02 0.242E+02 0.240E+03 -.641E+02 -.266E+02 -.592E+01 0.191E+01 0.243E+01 0.382E-02 0.449E-02 -.231E-02
0.221E+03 -.969E+02 -.345E+02 -.227E+03 0.989E+02 0.338E+02 0.625E+01 -.197E+01 0.751E+00 -.116E-02 -.238E-02 -.213E-02
0.168E+02 0.185E+02 0.813E+02 -.183E+02 -.209E+02 -.861E+02 0.152E+01 0.242E+01 0.478E+01 0.896E-03 -.168E-03 0.193E-04
-.133E+02 -.500E+02 0.621E+02 0.139E+02 0.528E+02 -.669E+02 -.599E+00 -.284E+01 0.485E+01 0.720E-03 0.138E-03 0.199E-02
-.286E+02 -.622E+02 -.318E+02 0.302E+02 0.649E+02 0.365E+02 -.162E+01 -.273E+01 -.471E+01 -.773E-04 -.116E-02 0.442E-04
-.349E+02 0.757E+02 -.164E+02 0.390E+02 -.794E+02 0.172E+02 -.413E+01 0.370E+01 -.776E+00 -.143E-02 -.643E-03 -.286E-04
0.361E+02 0.192E+02 -.703E+02 -.378E+02 -.174E+02 0.753E+02 0.168E+01 -.183E+01 -.502E+01 -.575E-03 -.119E-03 -.498E-03
0.623E+02 0.583E+02 0.226E+02 -.666E+02 -.610E+02 -.251E+02 0.433E+01 0.266E+01 0.247E+01 -.862E-03 0.101E-02 0.857E-03
-.437E+02 0.728E+02 -.763E+01 0.444E+02 -.783E+02 0.832E+01 -.719E+00 0.547E+01 -.699E+00 0.162E-02 0.620E-03 0.348E-03
-.470E+02 -.206E+01 0.657E+02 0.474E+02 0.324E+01 -.712E+02 -.384E+00 -.119E+01 0.543E+01 0.161E-03 0.441E-03 0.379E-04
-.794E+02 -.238E+02 -.305E+02 0.836E+02 0.264E+02 0.331E+02 -.418E+01 -.268E+01 -.264E+01 -.286E-04 0.174E-02 -.150E-02
0.762E+02 0.339E+02 -.124E+02 -.796E+02 -.383E+02 0.127E+02 0.344E+01 0.435E+01 -.266E+00 -.665E-03 -.411E-03 0.363E-03
0.440E+02 -.550E+02 -.535E+02 -.455E+02 0.587E+02 0.576E+02 0.146E+01 -.368E+01 -.405E+01 -.102E-03 0.686E-03 -.452E-03
0.459E+02 -.468E+02 0.499E+02 -.466E+02 0.493E+02 -.549E+02 0.691E+00 -.250E+01 0.493E+01 -.486E-04 -.106E-02 -.995E-03
0.723E+02 0.145E+03 0.208E+03 -.742E+02 -.144E+03 -.242E+03 0.187E+01 -.112E+01 0.341E+02 0.315E-02 -.122E-01 0.274E-02
-.140E+03 -.173E+02 -.210E+03 0.135E+03 0.256E+02 0.244E+03 0.525E+01 -.832E+01 -.334E+02 -.740E-02 -.167E-01 -.735E-02
0.251E+02 -.116E+03 -.230E+03 -.641E+01 0.121E+03 0.260E+03 -.187E+02 -.504E+01 -.298E+02 -.567E-02 -.214E-01 -.244E-02
-----------------------------------------------------------------------------------------------
0.721E+01 0.744E+01 0.251E+02 -.284E-13 0.128E-12 0.000E+00 -.720E+01 -.739E+01 -.251E+02 -.474E-02 -.478E-01 -.521E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24582 10.41786 10.27765 0.005193 -0.005415 0.010001
6.45687 11.38547 8.70331 -0.034838 -0.042188 -0.045267
6.95341 12.63035 8.66313 0.024313 0.063417 -0.010362
5.14543 7.94217 10.61363 -0.014230 0.004177 0.005263
8.88761 9.80380 10.53595 0.036634 -0.012642 0.028357
3.96132 11.55378 11.18821 0.010673 -0.015552 0.003516
6.15837 10.91231 7.75856 0.015200 0.029716 0.035827
7.07065 13.18414 7.72510 -0.006080 -0.012058 0.027823
7.26744 13.15701 9.57133 -0.005631 -0.012544 -0.028618
5.96066 7.21776 10.76502 0.036074 -0.023198 0.016049
4.81677 8.31312 11.59822 -0.004644 0.001297 0.029708
4.30275 7.42608 10.13125 -0.011179 -0.010873 -0.010450
9.02505 8.71754 10.67289 -0.008804 0.023797 -0.015477
8.95037 10.03801 9.45930 0.003592 -0.001971 0.005377
9.70645 10.32900 11.05356 -0.033102 -0.030184 -0.015686
3.28374 10.68397 11.23981 0.003423 0.011483 -0.005100
3.67847 12.26769 11.97529 -0.000817 -0.006422 0.000760
3.83215 12.04277 10.20733 -0.001663 0.010755 -0.001857
5.57046 9.00202 9.75840 0.009030 0.011164 -0.018557
7.65313 10.22521 11.10857 0.004609 -0.003668 -0.011306
5.31488 11.16528 11.41445 -0.027752 0.020910 -0.000003
-----------------------------------------------------------------------------------
total drift: -0.003296 0.004853 -0.008727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5366729463 eV
energy without entropy= -116.5484908890 energy(sigma->0) = -116.54061226
d Force = 0.7323198E-04[ 0.298E-05, 0.143E-03] d Energy = 0.8470325E-04-0.115E-04
d Force = 0.3824537E+00[ 0.384E+00, 0.381E+00] d Ewald = 0.3824537E+00-0.246E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1822217E-03 (-0.4990682E-02)
number of electron 53.9999966 magnetization -0.0000000
augmentation part 2.4837283 magnetization 0.0000000
free energy = -0.116536852521E+03 energy without entropy= -0.116548680467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5829480E-04 (-0.8779964E-04)
number of electron 53.9999966 magnetization -0.0000000
augmentation part 2.4836385 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
1.2114
free energy = -0.116536910816E+03 energy without entropy= -0.116548738250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5582710E-06 (-0.2761132E-05)
number of electron 53.9999966 magnetization -0.0000000
augmentation part 2.4836385 magnetization 0.0000000
free energy = -0.116536911374E+03 energy without entropy= -0.116548739156E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4213 3 -58.8408 4 -59.5663 5 -59.5263
6 -59.5352 7 -41.8793 8 -42.0467 9 -42.0133 10 -41.8368
11 -41.8800 12 -41.8549 13 -41.7675 14 -41.8223 15 -41.7631
16 -41.7973 17 -41.8059 18 -41.8158 19 -80.3228 20 -80.2478
21 -80.2483
E-fermi : -6.0454 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 -25.4537 1.00000
2 -24.8067 1.00000
3 -24.7604 1.00000
4 -18.7807 1.00000
5 -17.1350 1.00000
6 -16.7105 1.00000
7 -16.4195 1.00000
8 -14.1569 1.00000
9 -12.9115 1.00000
10 -11.8497 1.00000
11 -11.5736 1.00000
12 -11.3802 1.00000
13 -10.8802 1.00000
14 -10.8112 1.00000
15 -10.6726 1.00000
16 -10.5019 1.00000
17 -10.4256 1.00000
18 -10.2278 1.00000
19 -9.6557 1.00000
20 -8.2800 1.00000
21 -7.7357 1.00000
22 -7.5172 1.00000
23 -6.9105 1.00000
24 -6.8059 1.00000
25 -6.7125 1.00001
26 -6.6084 1.00025
27 -6.2135 0.99973
28 -1.6207 -0.00000
29 -0.5419 0.00000
30 -0.1865 0.00000
31 -0.1471 0.00000
32 0.0454 0.00000
33 0.1018 0.00000
34 0.1075 0.00000
35 0.2386 0.00000
36 0.2922 0.00000
37 0.2976 0.00000
38 0.3600 0.00000
39 0.4591 0.00000
40 0.4645 0.00000
41 0.4665 0.00000
42 0.4787 0.00000
43 0.5008 0.00000
44 0.5185 0.00000
45 0.5474 0.00000
46 0.5915 0.00000
47 0.6435 0.00000
48 0.6661 0.00000
49 0.6945 0.00000
50 0.7155 0.00000
51 0.7396 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 -25.4537 1.00000
2 -24.8067 1.00000
3 -24.7604 1.00000
4 -18.7807 1.00000
5 -17.1350 1.00000
6 -16.7105 1.00000
7 -16.4195 1.00000
8 -14.1569 1.00000
9 -12.9115 1.00000
10 -11.8497 1.00000
11 -11.5736 1.00000
12 -11.3802 1.00000
13 -10.8802 1.00000
14 -10.8112 1.00000
15 -10.6726 1.00000
16 -10.5019 1.00000
17 -10.4256 1.00000
18 -10.2278 1.00000
19 -9.6557 1.00000
20 -8.2800 1.00000
21 -7.7357 1.00000
22 -7.5172 1.00000
23 -6.9105 1.00000
24 -6.8059 1.00000
25 -6.7125 1.00001
26 -6.6084 1.00025
27 -6.2135 0.99973
28 -1.6207 -0.00000
29 -0.5419 0.00000
30 -0.1865 0.00000
31 -0.1471 0.00000
32 0.0455 0.00000
33 0.1018 0.00000
34 0.1075 0.00000
35 0.2386 0.00000
36 0.2923 0.00000
37 0.2977 0.00000
38 0.3600 0.00000
39 0.4591 0.00000
40 0.4646 0.00000
41 0.4665 0.00000
42 0.4787 0.00000
43 0.5008 0.00000
44 0.5185 0.00000
45 0.5474 0.00000
46 0.5916 0.00000
47 0.6435 0.00000
48 0.6661 0.00000
49 0.6946 0.00000
50 0.7155 0.00000
51 0.7397 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 38.251 -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
11.578 -5.970 -0.679 1.200 -0.131 0.290 -0.507 0.057
-5.970 3.267 0.499 -0.886 0.094 -0.197 0.343 -0.039
-0.679 0.499 5.180 0.618 0.034 -1.621 -0.313 -0.012
1.200 -0.886 0.618 5.414 0.258 -0.312 -1.695 -0.126
-0.131 0.094 0.034 0.258 5.576 -0.012 -0.127 -1.797
0.290 -0.197 -1.621 -0.312 -0.012 0.531 0.136 0.003
-0.507 0.343 -0.313 -1.695 -0.127 0.136 0.553 0.054
0.057 -0.039 -0.012 -0.126 -1.797 0.003 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 1172.67861 2139.00556 1309.88228 1.02516 -201.11460 -238.36525
Hartree 1740.79678 2737.75470 2060.84047 -18.17574 -177.74417 -196.88910
E(xc) -215.74291 -215.46769 -215.61819 0.24566 -0.01572 -0.01057
Local -3471.40896 -5445.44011 -3944.47858 17.79381 381.12079 433.01606
n-local -87.96176 -93.95059 -95.55472 -1.89519 -1.53952 -1.87492
augment 13.58124 15.38453 15.69227 0.44964 0.21893 0.46262
Kinetic 844.13296 858.72806 865.08288 0.47034 -1.06163 3.59828
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9799000 -3.0413875 -3.2094568 -0.0863276 -0.1359151 -0.0628897
in kB -0.3978607 -0.4060702 -0.4285099 -0.0115260 -0.0181467 -0.0083967
external PRESSURE = -0.4108136 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.306E+02 0.491E+02 0.110E+02 0.316E+02 -.513E+02 -.181E-01 -.104E+01 0.219E+01 0.781E-03 -.396E-02 0.366E-02
0.158E+02 -.466E+01 0.143E+03 -.165E+02 0.226E+01 -.141E+03 0.709E+00 0.236E+01 -.218E+01 0.746E-02 0.210E-02 0.402E-02
-.643E+02 -.186E+03 0.876E+02 0.645E+02 0.186E+03 -.878E+02 -.166E+00 -.404E+00 0.141E+00 0.491E-02 -.487E-03 0.718E-02
0.880E+02 0.213E+03 -.708E+02 -.900E+02 -.218E+03 0.745E+02 0.199E+01 0.504E+01 -.371E+01 -.539E-02 0.233E-03 0.925E-03
-.234E+03 0.623E+02 0.243E+02 0.239E+03 -.643E+02 -.267E+02 -.593E+01 0.192E+01 0.243E+01 0.203E-02 0.541E-02 -.263E-02
0.221E+03 -.968E+02 -.345E+02 -.227E+03 0.988E+02 0.338E+02 0.626E+01 -.196E+01 0.753E+00 -.128E-03 -.304E-02 -.148E-02
0.168E+02 0.185E+02 0.813E+02 -.183E+02 -.209E+02 -.860E+02 0.153E+01 0.243E+01 0.477E+01 0.795E-03 -.841E-03 -.104E-02
-.133E+02 -.500E+02 0.622E+02 0.139E+02 0.528E+02 -.670E+02 -.595E+00 -.284E+01 0.486E+01 0.103E-02 0.532E-03 0.127E-02
-.286E+02 -.622E+02 -.318E+02 0.302E+02 0.650E+02 0.365E+02 -.163E+01 -.273E+01 -.472E+01 0.329E-03 -.996E-03 0.899E-03
-.349E+02 0.756E+02 -.164E+02 0.391E+02 -.794E+02 0.172E+02 -.413E+01 0.370E+01 -.778E+00 -.164E-02 -.527E-03 -.461E-04
0.362E+02 0.192E+02 -.703E+02 -.379E+02 -.174E+02 0.753E+02 0.168E+01 -.183E+01 -.502E+01 -.477E-03 -.932E-04 -.469E-03
0.622E+02 0.584E+02 0.226E+02 -.666E+02 -.611E+02 -.251E+02 0.432E+01 0.267E+01 0.248E+01 -.868E-03 0.915E-03 0.971E-03
-.436E+02 0.729E+02 -.758E+01 0.443E+02 -.784E+02 0.826E+01 -.707E+00 0.548E+01 -.696E+00 0.170E-02 0.259E-03 0.515E-03
-.470E+02 -.213E+01 0.657E+02 0.474E+02 0.332E+01 -.711E+02 -.386E+00 -.119E+01 0.543E+01 0.244E-03 0.386E-03 0.335E-03
-.795E+02 -.237E+02 -.306E+02 0.837E+02 0.263E+02 0.333E+02 -.418E+01 -.267E+01 -.265E+01 0.451E-03 0.223E-02 -.117E-02
0.762E+02 0.340E+02 -.123E+02 -.796E+02 -.383E+02 0.126E+02 0.343E+01 0.436E+01 -.260E+00 -.544E-03 -.831E-03 0.586E-03
0.441E+02 -.549E+02 -.536E+02 -.455E+02 0.586E+02 0.577E+02 0.146E+01 -.367E+01 -.406E+01 0.102E-03 0.645E-03 -.265E-03
0.459E+02 -.469E+02 0.499E+02 -.466E+02 0.494E+02 -.548E+02 0.692E+00 -.250E+01 0.493E+01 0.466E-04 -.121E-02 -.794E-03
0.724E+02 0.145E+03 0.208E+03 -.743E+02 -.144E+03 -.242E+03 0.190E+01 -.115E+01 0.341E+02 0.199E-02 -.139E-01 0.666E-02
-.140E+03 -.175E+02 -.210E+03 0.135E+03 0.259E+02 0.244E+03 0.519E+01 -.837E+01 -.334E+02 -.575E-02 -.170E-01 -.357E-02
0.249E+02 -.116E+03 -.230E+03 -.624E+01 0.121E+03 0.260E+03 -.187E+02 -.509E+01 -.298E+02 0.349E-02 -.297E-01 -.159E-02
-----------------------------------------------------------------------------------------------
0.724E+01 0.757E+01 0.251E+02 0.568E-13 -.284E-13 -.568E-13 -.725E+01 -.751E+01 -.251E+02 0.106E-01 -.598E-01 0.140E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24612 10.41854 10.27824 -0.002990 -0.001081 -0.002671
6.45621 11.38606 8.70295 -0.025961 -0.035405 -0.031084
6.95327 12.63106 8.66209 0.005498 0.027084 -0.015225
5.14636 7.94219 10.61357 -0.007943 0.004205 0.005769
8.88779 9.80273 10.53607 0.010604 -0.010455 0.027876
3.96114 11.55423 11.18849 0.013882 -0.014961 0.006357
6.15737 10.91200 7.75877 0.015629 0.032687 0.035238
7.06971 13.18363 7.72385 -0.002622 -0.001391 0.015749
7.26717 13.15774 9.56959 0.000897 -0.003046 -0.014381
5.96237 7.21855 10.76550 0.034585 -0.019496 0.014540
4.81684 8.31273 11.59803 -0.004697 0.001842 0.029621
4.30462 7.42504 10.13092 -0.013485 -0.011462 -0.012338
9.02274 8.71637 10.67214 -0.006580 0.015734 -0.016582
8.95106 10.03830 9.45980 0.005660 -0.002393 0.005101
9.70611 10.32576 11.05514 -0.014751 -0.021446 -0.010100
3.28451 10.68383 11.23874 -0.000525 0.008007 -0.005515
3.67779 12.26653 11.97668 -0.003916 -0.003281 0.002494
3.83175 12.04456 10.20849 -0.001959 0.012725 -0.006239
5.57041 9.00268 9.75839 0.011552 0.012598 -0.010236
7.65359 10.22604 11.10891 0.004191 -0.005622 -0.014656
5.31490 11.16677 11.41463 -0.017069 0.015156 -0.003717
-----------------------------------------------------------------------------------
total drift: -0.003618 0.001141 -0.005813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5369113743 eV
energy without entropy= -116.5487391560 energy(sigma->0) = -116.54085397
d Force = 0.2316584E-03[ 0.189E-03, 0.274E-03] d Energy = 0.2384279E-03-0.677E-05
d Force = 0.5981913E+00[ 0.600E+00, 0.597E+00] d Ewald = 0.5981910E+00 0.214E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000238 1 .order -0.000232 -0.000274 -0.000189
(g-gl).g = 0.133E-02 g.g = 0.125E-02 gl.gl = 0.109E-02
g(Force) = 0.125E-02 g(Stress)= 0.000E+00 ortho = 0.111E-04
gamma = 1.22450
trial = 0.21637
opt step = 0.69625 (harmonic = 0.69625) maximal distance =0.00600154
next E = -116.537114 (d E = -0.00044)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1054867E-03 (-0.2465140E-01)
number of electron 53.9999962 magnetization -0.0000000
augmentation part 2.4836008 magnetization 0.0000000
free energy = -0.116536805329E+03 energy without entropy= -0.116548657744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3037092E-03 (-0.4379749E-03)
number of electron 53.9999962 magnetization -0.0000000
augmentation part 2.4834429 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
1.1930
free energy = -0.116537109039E+03 energy without entropy= -0.116548960232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7161915E-05 (-0.1356995E-04)
number of electron 53.9999962 magnetization -0.0000000
augmentation part 2.4834986 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
0.9748 2.2971
free energy = -0.116537101877E+03 energy without entropy= -0.116548953895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1904078E-04 (-0.6189031E-05)
number of electron 53.9999962 magnetization -0.0000000
augmentation part 2.4834607 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
2.4008 0.9773 0.9773
free energy = -0.116537120917E+03 energy without entropy= -0.116548974093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9009445E-06 (-0.1002286E-05)
number of electron 53.9999962 magnetization -0.0000000
augmentation part 2.4834607 magnetization 0.0000000
free energy = -0.116537121818E+03 energy without entropy= -0.116548974320E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4185 3 -58.8353 4 -59.5680 5 -59.5273
6 -59.5314 7 -41.8753 8 -42.0503 9 -42.0248 10 -41.8342
11 -41.8820 12 -41.8591 13 -41.7766 14 -41.8292 15 -41.7822
16 -41.7993 17 -41.8048 18 -41.8159 19 -80.3223 20 -80.2489
21 -80.2468
E-fermi : -6.0474 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 -25.4498 1.00000
2 -24.8032 1.00000
3 -24.7590 1.00000
4 -18.7738 1.00000
5 -17.1366 1.00000
6 -16.7112 1.00000
7 -16.4239 1.00000
8 -14.1567 1.00000
9 -12.9099 1.00000
10 -11.8473 1.00000
11 -11.5738 1.00000
12 -11.3784 1.00000
13 -10.8789 1.00000
14 -10.8116 1.00000
15 -10.6760 1.00000
16 -10.5048 1.00000
17 -10.4263 1.00000
18 -10.2288 1.00000
19 -9.6532 1.00000
20 -8.2811 1.00000
21 -7.7370 1.00000
22 -7.5187 1.00000
23 -6.9053 1.00000
24 -6.8055 1.00000
25 -6.7124 1.00001
26 -6.6061 1.00028
27 -6.2155 0.99970
28 -1.6192 -0.00000
29 -0.5424 0.00000
30 -0.1880 0.00000
31 -0.1472 0.00000
32 0.0437 0.00000
33 0.1015 0.00000
34 0.1078 0.00000
35 0.2355 0.00000
36 0.2914 0.00000
37 0.2978 0.00000
38 0.3584 0.00000
39 0.4562 0.00000
40 0.4630 0.00000
41 0.4659 0.00000
42 0.4789 0.00000
43 0.4999 0.00000
44 0.5159 0.00000
45 0.5480 0.00000
46 0.5896 0.00000
47 0.6398 0.00000
48 0.6664 0.00000
49 0.6963 0.00000
50 0.7124 0.00000
51 0.7397 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 -25.4498 1.00000
2 -24.8032 1.00000
3 -24.7590 1.00000
4 -18.7738 1.00000
5 -17.1366 1.00000
6 -16.7112 1.00000
7 -16.4239 1.00000
8 -14.1567 1.00000
9 -12.9099 1.00000
10 -11.8473 1.00000
11 -11.5738 1.00000
12 -11.3784 1.00000
13 -10.8789 1.00000
14 -10.8116 1.00000
15 -10.6760 1.00000
16 -10.5048 1.00000
17 -10.4263 1.00000
18 -10.2288 1.00000
19 -9.6532 1.00000
20 -8.2811 1.00000
21 -7.7370 1.00000
22 -7.5187 1.00000
23 -6.9053 1.00000
24 -6.8055 1.00000
25 -6.7124 1.00001
26 -6.6061 1.00028
27 -6.2155 0.99970
28 -1.6192 -0.00000
29 -0.5424 0.00000
30 -0.1879 0.00000
31 -0.1472 0.00000
32 0.0438 0.00000
33 0.1016 0.00000
34 0.1078 0.00000
35 0.2355 0.00000
36 0.2914 0.00000
37 0.2978 0.00000
38 0.3584 0.00000
39 0.4563 0.00000
40 0.4631 0.00000
41 0.4659 0.00000
42 0.4790 0.00000
43 0.4999 0.00000
44 0.5159 0.00000
45 0.5480 0.00000
46 0.5896 0.00000
47 0.6398 0.00000
48 0.6664 0.00000
49 0.6964 0.00000
50 0.7125 0.00000
51 0.7397 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 -0.008 0.016 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.022 -0.001
-0.004 -0.006 4.353 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
0.016 0.022 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 15.165
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.016 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.022 -0.001
-0.004 -0.006 4.353 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
0.016 0.022 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.554 -5.956 -0.676 1.202 -0.126 0.289 -0.507 0.055
-5.956 3.259 0.497 -0.887 0.091 -0.196 0.343 -0.037
-0.676 0.497 5.167 0.620 0.030 -1.616 -0.313 -0.010
1.202 -0.887 0.620 5.400 0.263 -0.313 -1.690 -0.128
-0.126 0.091 0.030 0.263 5.572 -0.010 -0.128 -1.795
0.289 -0.196 -1.616 -0.313 -0.010 0.529 0.136 0.003
-0.507 0.343 -0.313 -1.690 -0.128 0.136 0.551 0.054
0.055 -0.037 -0.010 -0.128 -1.795 0.003 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 1171.21599 2138.90411 1310.10918 -0.38550 -200.71561 -237.37680
Hartree 1739.52643 2737.61107 2060.94012 -19.25535 -177.60871 -196.45427
E(xc) -215.74621 -215.46760 -215.61859 0.24573 -0.01516 -0.00926
Local -3468.70737 -5445.16437 -3944.75552 20.27552 380.64652 431.69469
n-local -87.97656 -93.97895 -95.59078 -1.92167 -1.52827 -1.86215
augment 13.58233 15.38076 15.69150 0.45283 0.21525 0.45857
Kinetic 844.19355 858.69312 865.09040 0.51185 -1.12153 3.51824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9677038 -3.0777278 -3.1895365 -0.0765938 -0.1275139 -0.0309889
in kB -0.3962323 -0.4109221 -0.4258503 -0.0102264 -0.0170250 -0.0041375
external PRESSURE = -0.4110016 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.306E+02 0.489E+02 0.110E+02 0.316E+02 -.511E+02 -.366E-01 -.104E+01 0.217E+01 0.121E-02 -.245E-02 0.184E-02
0.159E+02 -.472E+01 0.143E+03 -.166E+02 0.236E+01 -.141E+03 0.724E+00 0.235E+01 -.216E+01 -.267E-02 -.115E-02 -.145E-02
-.643E+02 -.185E+03 0.877E+02 0.645E+02 0.186E+03 -.878E+02 -.193E+00 -.432E+00 0.135E+00 -.153E-02 0.136E-02 -.282E-02
0.877E+02 0.213E+03 -.707E+02 -.897E+02 -.218E+03 0.744E+02 0.198E+01 0.504E+01 -.370E+01 0.335E-02 -.307E-02 0.180E-02
-.233E+03 0.627E+02 0.244E+02 0.239E+03 -.646E+02 -.268E+02 -.595E+01 0.194E+01 0.243E+01 0.144E-02 -.496E-02 0.316E-02
0.221E+03 -.966E+02 -.345E+02 -.227E+03 0.985E+02 0.337E+02 0.626E+01 -.196E+01 0.757E+00 0.713E-03 -.345E-03 0.243E-02
0.169E+02 0.186E+02 0.812E+02 -.184E+02 -.210E+02 -.860E+02 0.153E+01 0.244E+01 0.477E+01 -.173E-03 -.153E-03 -.740E-06
-.132E+02 -.499E+02 0.623E+02 0.138E+02 0.528E+02 -.672E+02 -.587E+00 -.284E+01 0.488E+01 -.159E-03 0.229E-04 -.148E-04
-.286E+02 -.623E+02 -.318E+02 0.302E+02 0.650E+02 0.365E+02 -.163E+01 -.275E+01 -.473E+01 0.424E-04 0.228E-03 0.577E-04
-.350E+02 0.755E+02 -.165E+02 0.392E+02 -.792E+02 0.173E+02 -.414E+01 0.369E+01 -.784E+00 0.514E-03 -.220E-03 0.178E-03
0.362E+02 0.192E+02 -.702E+02 -.379E+02 -.174E+02 0.753E+02 0.169E+01 -.182E+01 -.502E+01 0.602E-03 -.270E-03 0.549E-03
0.621E+02 0.585E+02 0.226E+02 -.664E+02 -.612E+02 -.251E+02 0.432E+01 0.268E+01 0.248E+01 0.196E-03 -.536E-03 -.142E-04
-.433E+02 0.730E+02 -.746E+01 0.440E+02 -.785E+02 0.813E+01 -.679E+00 0.550E+01 -.689E+00 0.131E-03 0.421E-03 0.350E-03
-.471E+02 -.227E+01 0.657E+02 0.475E+02 0.348E+01 -.711E+02 -.390E+00 -.121E+01 0.543E+01 0.341E-03 -.107E-02 0.807E-03
-.796E+02 -.234E+02 -.309E+02 0.838E+02 0.261E+02 0.336E+02 -.420E+01 -.267E+01 -.269E+01 -.334E-03 -.104E-02 0.965E-04
0.761E+02 0.341E+02 -.122E+02 -.796E+02 -.385E+02 0.124E+02 0.343E+01 0.437E+01 -.245E+00 0.220E-03 0.185E-03 0.452E-03
0.442E+02 -.547E+02 -.538E+02 -.456E+02 0.584E+02 0.579E+02 0.146E+01 -.365E+01 -.407E+01 0.167E-03 -.459E-03 -.107E-03
0.459E+02 -.470E+02 0.498E+02 -.466E+02 0.496E+02 -.547E+02 0.695E+00 -.252E+01 0.493E+01 -.516E-04 -.273E-03 0.544E-03
0.727E+02 0.144E+03 0.208E+03 -.747E+02 -.143E+03 -.242E+03 0.198E+01 -.122E+01 0.341E+02 0.171E-02 -.124E-02 0.711E-03
-.141E+03 -.181E+02 -.210E+03 0.135E+03 0.266E+02 0.243E+03 0.508E+01 -.848E+01 -.333E+02 0.772E-02 -.130E-02 0.454E-02
0.246E+02 -.116E+03 -.230E+03 -.587E+01 0.121E+03 0.260E+03 -.187E+02 -.519E+01 -.297E+02 -.182E-02 0.751E-02 0.392E-02
-----------------------------------------------------------------------------------------------
0.733E+01 0.779E+01 0.250E+02 -.284E-13 0.711E-13 -.568E-13 -.734E+01 -.777E+01 -.251E+02 0.116E-01 -.880E-02 0.170E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24679 10.42006 10.27956 -0.022306 0.008702 -0.031072
6.45474 11.38735 8.70213 -0.003022 -0.017177 0.000690
6.95298 12.63265 8.65979 -0.036614 -0.051538 -0.025700
5.14844 7.94224 10.61343 0.001399 0.006338 0.007559
8.88819 9.80036 10.53634 -0.048906 -0.001837 0.023909
3.96072 11.55521 11.18913 0.019717 -0.013396 0.011802
6.15516 10.91131 7.75923 0.015977 0.037077 0.031857
7.06760 13.18248 7.72107 0.005404 0.023022 -0.013200
7.26656 13.15937 9.56571 0.015963 0.018110 0.018164
5.96615 7.22030 10.76657 0.030057 -0.011582 0.011616
4.81701 8.31187 11.59761 -0.005163 0.002092 0.028649
4.30875 7.42273 10.13019 -0.018035 -0.012525 -0.015565
9.01761 8.71378 10.67047 -0.001564 -0.005052 -0.018629
8.95258 10.03894 9.46091 0.010411 -0.003550 0.004580
9.70535 10.31859 11.05863 0.028335 -0.001421 0.004017
3.28620 10.68350 11.23636 -0.009741 -0.001582 -0.005974
3.67628 12.26396 11.97975 -0.011212 0.003507 0.007194
3.83087 12.04851 10.21106 -0.002671 0.016638 -0.015894
5.57028 9.00415 9.75838 0.018411 0.016948 0.010673
7.65461 10.22788 11.10964 0.004327 -0.011562 -0.022459
5.31493 11.17009 11.41501 0.009233 -0.001211 -0.012219
-----------------------------------------------------------------------------------
total drift: -0.004527 0.007996 -0.008459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5371218184 eV
energy without entropy= -116.5489743197 energy(sigma->0) = -116.54107265
d Force = 0.1972684E-03[-0.247E-04, 0.419E-03] d Energy = 0.2104441E-03-0.132E-04
d Force = 0.1337181E+01[ 0.134E+01, 0.133E+01] d Ewald = 0.1337179E+01 0.226E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1532129E-03 (-0.7909408E-02)
number of electron 53.9999961 magnetization -0.0000000
augmentation part 2.4834128 magnetization 0.0000000
free energy = -0.116537274130E+03 energy without entropy= -0.116549136572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1033176E-03 (-0.1429247E-03)
number of electron 53.9999961 magnetization -0.0000000
augmentation part 2.4835074 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
1.1707
free energy = -0.116537377448E+03 energy without entropy= -0.116549240239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3147843E-05 (-0.4458961E-05)
number of electron 53.9999961 magnetization -0.0000000
augmentation part 2.4835074 magnetization -0.0000000
free energy = -0.116537374300E+03 energy without entropy= -0.116549237638E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4169 3 -58.8352 4 -59.5696 5 -59.5268
6 -59.5321 7 -41.8822 8 -42.0540 9 -42.0163 10 -41.8311
11 -41.8795 12 -41.8544 13 -41.7822 14 -41.8246 15 -41.7814
16 -41.7993 17 -41.8044 18 -41.8104 19 -80.3237 20 -80.2495
21 -80.2484
E-fermi : -6.0486 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 -25.4507 1.00000
2 -24.8036 1.00000
3 -24.7623 1.00000
4 -18.7747 1.00000
5 -17.1358 1.00000
6 -16.7098 1.00000
7 -16.4229 1.00000
8 -14.1567 1.00000
9 -12.9109 1.00000
10 -11.8472 1.00000
11 -11.5751 1.00000
12 -11.3783 1.00000
13 -10.8781 1.00000
14 -10.8113 1.00000
15 -10.6767 1.00000
16 -10.5049 1.00000
17 -10.4257 1.00000
18 -10.2298 1.00000
19 -9.6529 1.00000
20 -8.2795 1.00000
21 -7.7375 1.00000
22 -7.5186 1.00000
23 -6.9053 1.00000
24 -6.8051 1.00000
25 -6.7122 1.00001
26 -6.6054 1.00030
27 -6.2167 0.99969
28 -1.6174 -0.00000
29 -0.5423 0.00000
30 -0.1871 0.00000
31 -0.1474 0.00000
32 0.0438 0.00000
33 0.1027 0.00000
34 0.1085 0.00000
35 0.2362 0.00000
36 0.2905 0.00000
37 0.2977 0.00000
38 0.3588 0.00000
39 0.4559 0.00000
40 0.4627 0.00000
41 0.4654 0.00000
42 0.4790 0.00000
43 0.5003 0.00000
44 0.5166 0.00000
45 0.5469 0.00000
46 0.5887 0.00000
47 0.6401 0.00000
48 0.6673 0.00000
49 0.6958 0.00000
50 0.7119 0.00000
51 0.7396 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 -25.4507 1.00000
2 -24.8036 1.00000
3 -24.7623 1.00000
4 -18.7747 1.00000
5 -17.1358 1.00000
6 -16.7098 1.00000
7 -16.4229 1.00000
8 -14.1567 1.00000
9 -12.9109 1.00000
10 -11.8472 1.00000
11 -11.5751 1.00000
12 -11.3783 1.00000
13 -10.8781 1.00000
14 -10.8113 1.00000
15 -10.6767 1.00000
16 -10.5049 1.00000
17 -10.4257 1.00000
18 -10.2298 1.00000
19 -9.6529 1.00000
20 -8.2795 1.00000
21 -7.7375 1.00000
22 -7.5186 1.00000
23 -6.9053 1.00000
24 -6.8051 1.00000
25 -6.7122 1.00001
26 -6.6054 1.00030
27 -6.2167 0.99969
28 -1.6174 -0.00000
29 -0.5423 0.00000
30 -0.1871 0.00000
31 -0.1474 0.00000
32 0.0438 0.00000
33 0.1027 0.00000
34 0.1085 0.00000
35 0.2362 0.00000
36 0.2906 0.00000
37 0.2978 0.00000
38 0.3588 0.00000
39 0.4559 0.00000
40 0.4628 0.00000
41 0.4654 0.00000
42 0.4790 0.00000
43 0.5003 0.00000
44 0.5167 0.00000
45 0.5469 0.00000
46 0.5888 0.00000
47 0.6402 0.00000
48 0.6674 0.00000
49 0.6959 0.00000
50 0.7120 0.00000
51 0.7396 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 0.016 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.022 -0.001
-0.004 -0.006 4.353 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
0.016 0.022 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 15.165
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.016 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.022 -0.001
-0.004 -0.006 4.353 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
0.016 0.022 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.547 -5.952 -0.677 1.197 -0.129 0.289 -0.505 0.057
-5.952 3.256 0.498 -0.884 0.093 -0.196 0.342 -0.038
-0.677 0.498 5.167 0.621 0.029 -1.616 -0.314 -0.010
1.197 -0.884 0.621 5.397 0.262 -0.313 -1.689 -0.128
-0.129 0.093 0.029 0.262 5.567 -0.010 -0.128 -1.793
0.289 -0.196 -1.616 -0.313 -0.010 0.529 0.136 0.003
-0.505 0.342 -0.314 -1.689 -0.128 0.136 0.551 0.054
0.057 -0.038 -0.010 -0.128 -1.793 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 1170.64210 2139.09716 1310.17006 -1.26827 -200.61056 -237.10482
Hartree 1738.97125 2737.61535 2061.12175 -19.95756 -177.62145 -196.24790
E(xc) -215.74301 -215.46471 -215.61649 0.24501 -0.01488 -0.00873
Local -3467.57503 -5445.31656 -3945.04378 21.85262 380.58146 431.22295
n-local -87.99252 -93.97323 -95.59329 -1.92728 -1.52605 -1.85982
augment 13.58372 15.37882 15.69329 0.45478 0.21339 0.45760
Kinetic 844.19248 858.63905 865.10477 0.54210 -1.13511 3.49768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9768643 -3.0799636 -3.2195443 -0.0586068 -0.1131886 -0.0430566
in kB -0.3974554 -0.4112207 -0.4298567 -0.0078249 -0.0151123 -0.0057487
external PRESSURE = -0.4128443 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.306E+02 0.487E+02 0.111E+02 0.317E+02 -.509E+02 -.181E-01 -.103E+01 0.220E+01 0.165E-03 -.452E-02 0.261E-02
0.160E+02 -.469E+01 0.143E+03 -.167E+02 0.234E+01 -.141E+03 0.733E+00 0.234E+01 -.216E+01 0.625E-02 -.782E-02 0.864E-02
-.644E+02 -.185E+03 0.877E+02 0.645E+02 0.186E+03 -.879E+02 -.188E+00 -.422E+00 0.143E+00 0.663E-02 -.348E-02 0.122E-01
0.876E+02 0.213E+03 -.707E+02 -.896E+02 -.218E+03 0.744E+02 0.198E+01 0.504E+01 -.370E+01 -.785E-02 -.183E-03 0.127E-03
-.233E+03 0.629E+02 0.245E+02 0.239E+03 -.649E+02 -.269E+02 -.595E+01 0.195E+01 0.242E+01 0.209E-02 0.872E-02 -.336E-02
0.221E+03 -.965E+02 -.345E+02 -.227E+03 0.984E+02 0.338E+02 0.627E+01 -.194E+01 0.753E+00 0.565E-03 -.487E-02 -.341E-02
0.169E+02 0.187E+02 0.812E+02 -.184E+02 -.211E+02 -.860E+02 0.154E+01 0.245E+01 0.478E+01 0.799E-03 -.189E-02 -.406E-03
-.132E+02 -.499E+02 0.623E+02 0.138E+02 0.527E+02 -.673E+02 -.586E+00 -.284E+01 0.489E+01 0.148E-02 0.875E-03 0.605E-03
-.286E+02 -.623E+02 -.317E+02 0.302E+02 0.650E+02 0.365E+02 -.163E+01 -.275E+01 -.472E+01 0.438E-03 -.161E-02 0.185E-02
-.350E+02 0.754E+02 -.165E+02 0.392E+02 -.791E+02 0.173E+02 -.413E+01 0.367E+01 -.786E+00 -.300E-02 -.973E-04 -.374E-03
0.363E+02 0.192E+02 -.702E+02 -.380E+02 -.174E+02 0.752E+02 0.170E+01 -.182E+01 -.501E+01 -.497E-03 -.243E-03 -.147E-02
0.620E+02 0.586E+02 0.227E+02 -.663E+02 -.613E+02 -.251E+02 0.431E+01 0.269E+01 0.248E+01 -.299E-03 0.171E-02 0.158E-02
-.432E+02 0.731E+02 -.737E+01 0.439E+02 -.786E+02 0.803E+01 -.669E+00 0.550E+01 -.681E+00 0.178E-02 0.357E-03 0.719E-03
-.471E+02 -.235E+01 0.656E+02 0.475E+02 0.356E+01 -.711E+02 -.397E+00 -.122E+01 0.543E+01 -.364E-03 0.658E-03 0.456E-03
-.796E+02 -.232E+02 -.310E+02 0.839E+02 0.259E+02 0.337E+02 -.421E+01 -.265E+01 -.270E+01 -.234E-03 0.276E-02 -.173E-02
0.761E+02 0.342E+02 -.121E+02 -.795E+02 -.385E+02 0.123E+02 0.342E+01 0.437E+01 -.235E+00 -.111E-03 -.109E-02 0.499E-03
0.442E+02 -.546E+02 -.539E+02 -.457E+02 0.582E+02 0.580E+02 0.147E+01 -.365E+01 -.408E+01 0.448E-03 0.312E-03 -.692E-03
0.459E+02 -.471E+02 0.497E+02 -.466E+02 0.496E+02 -.546E+02 0.697E+00 -.253E+01 0.492E+01 0.440E-03 -.239E-02 -.554E-03
0.729E+02 0.144E+03 0.207E+03 -.749E+02 -.143E+03 -.241E+03 0.201E+01 -.122E+01 0.341E+02 -.475E-02 -.233E-01 0.400E-02
-.140E+03 -.185E+02 -.210E+03 0.135E+03 0.270E+02 0.243E+03 0.508E+01 -.854E+01 -.333E+02 -.179E-01 -.180E-01 -.232E-03
0.243E+02 -.116E+03 -.230E+03 -.560E+01 0.122E+03 0.259E+03 -.187E+02 -.523E+01 -.297E+02 0.135E-02 -.404E-01 0.664E-03
-----------------------------------------------------------------------------------------------
0.730E+01 0.791E+01 0.250E+02 0.284E-13 0.000E+00 0.000E+00 -.730E+01 -.781E+01 -.250E+02 -.126E-01 -.946E-01 0.218E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24681 10.42102 10.27981 -0.016329 0.014216 -0.027938
6.45389 11.38780 8.70169 0.002899 -0.017621 0.024921
6.95227 12.63274 8.65815 -0.028360 -0.032282 -0.005963
5.14959 7.94236 10.61347 0.008852 -0.004219 0.008627
8.88767 9.79905 10.53685 -0.040480 0.005808 0.009325
3.96079 11.55554 11.18965 0.010060 0.001484 0.002945
6.15420 10.91149 7.75997 0.008132 0.025247 0.009627
7.06654 13.18221 7.71936 0.005330 0.023689 -0.018098
7.26647 13.16054 9.56388 0.011601 0.009677 0.005658
5.96866 7.22108 10.76732 0.016176 0.003003 0.007337
4.81703 8.31143 11.59781 -0.002639 0.000697 0.020245
4.31073 7.42128 10.12956 -0.008883 -0.005231 -0.011210
9.01480 8.71230 10.66928 -0.000962 -0.013366 -0.017731
8.95356 10.03923 9.46159 0.010800 -0.005492 0.011650
9.70536 10.31466 11.06060 0.033621 -0.000222 0.004538
3.28698 10.68330 11.23498 -0.010025 -0.004044 -0.005648
3.67530 12.26262 11.98153 -0.010417 0.001626 0.005073
3.83035 12.05092 10.21222 -0.000491 0.010866 -0.005621
5.57049 9.00520 9.75853 0.012416 0.003262 0.017738
7.65523 10.22871 11.10971 -0.021546 -0.005358 -0.022307
5.31509 11.17187 11.41503 0.020248 -0.011739 -0.013172
-----------------------------------------------------------------------------------
total drift: -0.008681 0.002835 -0.006082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5373743001 eV
energy without entropy= -116.5492376382 energy(sigma->0) = -116.54132875
d Force = 0.2499691E-03[ 0.195E-03, 0.305E-03] d Energy = 0.2524817E-03-0.251E-05
d Force = 0.3199445E+00[ 0.322E+00, 0.318E+00] d Ewald = 0.3199443E+00 0.150E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000252 1 .order -0.000250 -0.000305 -0.000195
(g-gl).g = 0.105E-02 g.g = 0.102E-02 gl.gl = 0.125E-02
g(Force) = 0.102E-02 g(Stress)= 0.000E+00 ortho =-0.516E-04
gamma = 0.83623
trial = 0.31234
opt step = 0.86372 (harmonic = 0.86372) maximal distance =0.00694989
next E = -116.537544 (d E = -0.00042)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1313476E-03 (-0.2436227E-01)
number of electron 53.9999959 magnetization -0.0000001
augmentation part 2.4833411 magnetization -0.0000000
free energy = -0.116537246100E+03 energy without entropy= -0.116549128147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3081422E-03 (-0.4268052E-03)
number of electron 53.9999959 magnetization -0.0000001
augmentation part 2.4835532 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
1.1971
free energy = -0.116537554243E+03 energy without entropy= -0.116549435564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1380605E-04 (-0.1262132E-04)
number of electron 53.9999959 magnetization -0.0000001
augmentation part 2.4834656 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6759
0.9653 2.3864
free energy = -0.116537540437E+03 energy without entropy= -0.116549421832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2150450E-04 (-0.8152612E-05)
number of electron 53.9999959 magnetization -0.0000000
augmentation part 2.4834379 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
2.3577 0.9810 0.9810
free energy = -0.116537561941E+03 energy without entropy= -0.116549443532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7104973E-08 (-0.1473498E-05)
number of electron 53.9999959 magnetization -0.0000000
augmentation part 2.4834379 magnetization -0.0000000
free energy = -0.116537561948E+03 energy without entropy= -0.116549442890E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4129 3 -58.8325 4 -59.5792 5 -59.5248
6 -59.5322 7 -41.8915 8 -42.0513 9 -42.0079 10 -41.8248
11 -41.8814 12 -41.8555 13 -41.7825 14 -41.8194 15 -41.7824
16 -41.8004 17 -41.8000 18 -41.8016 19 -80.3285 20 -80.2512
21 -80.2515
E-fermi : -6.0511 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 -25.4537 1.00000
2 -24.8060 1.00000
3 -24.7687 1.00000
4 -18.7751 1.00000
5 -17.1352 1.00000
6 -16.7099 1.00000
7 -16.4210 1.00000
8 -14.1564 1.00000
9 -12.9131 1.00000
10 -11.8490 1.00000
11 -11.5779 1.00000
12 -11.3777 1.00000
13 -10.8779 1.00000
14 -10.8120 1.00000
15 -10.6777 1.00000
16 -10.5057 1.00000
17 -10.4263 1.00000
18 -10.2314 1.00000
19 -9.6519 1.00000
20 -8.2768 1.00000
21 -7.7402 1.00000
22 -7.5190 1.00000
23 -6.9049 1.00000
24 -6.8051 1.00000
25 -6.7129 1.00001
26 -6.6052 1.00032
27 -6.2192 0.99967
28 -1.6136 -0.00000
29 -0.5424 0.00000
30 -0.1844 0.00000
31 -0.1465 0.00000
32 0.0454 0.00000
33 0.1051 0.00000
34 0.1094 0.00000
35 0.2383 0.00000
36 0.2866 0.00000
37 0.2974 0.00000
38 0.3594 0.00000
39 0.4558 0.00000
40 0.4635 0.00000
41 0.4649 0.00000
42 0.4791 0.00000
43 0.5022 0.00000
44 0.5187 0.00000
45 0.5428 0.00000
46 0.5865 0.00000
47 0.6380 0.00000
48 0.6669 0.00000
49 0.6950 0.00000
50 0.7101 0.00000
51 0.7377 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 -25.4537 1.00000
2 -24.8060 1.00000
3 -24.7687 1.00000
4 -18.7751 1.00000
5 -17.1352 1.00000
6 -16.7099 1.00000
7 -16.4210 1.00000
8 -14.1564 1.00000
9 -12.9131 1.00000
10 -11.8490 1.00000
11 -11.5779 1.00000
12 -11.3777 1.00000
13 -10.8779 1.00000
14 -10.8120 1.00000
15 -10.6777 1.00000
16 -10.5057 1.00000
17 -10.4263 1.00000
18 -10.2314 1.00000
19 -9.6519 1.00000
20 -8.2768 1.00000
21 -7.7402 1.00000
22 -7.5190 1.00000
23 -6.9049 1.00000
24 -6.8051 1.00000
25 -6.7129 1.00001
26 -6.6052 1.00032
27 -6.2192 0.99967
28 -1.6136 -0.00000
29 -0.5424 0.00000
30 -0.1844 0.00000
31 -0.1465 0.00000
32 0.0454 0.00000
33 0.1051 0.00000
34 0.1094 0.00000
35 0.2383 0.00000
36 0.2867 0.00000
37 0.2974 0.00000
38 0.3594 0.00000
39 0.4559 0.00000
40 0.4635 0.00000
41 0.4649 0.00000
42 0.4791 0.00000
43 0.5022 0.00000
44 0.5188 0.00000
45 0.5429 0.00000
46 0.5865 0.00000
47 0.6380 0.00000
48 0.6670 0.00000
49 0.6951 0.00000
50 0.7102 0.00000
51 0.7377 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 0.016 -0.001
27.406 38.252 -0.006 0.012 -0.000 -0.011 0.022 -0.001
-0.004 -0.006 4.353 0.002 -0.000 8.122 0.004 -0.000
0.008 0.012 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
0.016 0.022 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 15.165
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.016 -0.001
27.406 38.252 -0.006 0.012 -0.000 -0.011 0.022 -0.001
-0.004 -0.006 4.353 0.002 -0.000 8.122 0.004 -0.000
0.008 0.012 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
0.016 0.022 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.534 -5.944 -0.679 1.189 -0.135 0.290 -0.501 0.059
-5.944 3.252 0.499 -0.880 0.097 -0.197 0.340 -0.040
-0.679 0.499 5.167 0.623 0.029 -1.616 -0.314 -0.010
1.189 -0.880 0.623 5.390 0.261 -0.314 -1.686 -0.128
-0.135 0.097 0.029 0.261 5.558 -0.010 -0.128 -1.790
0.290 -0.197 -1.616 -0.314 -0.010 0.529 0.137 0.003
-0.501 0.340 -0.314 -1.686 -0.128 0.137 0.550 0.054
0.059 -0.040 -0.010 -0.128 -1.790 0.003 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 1169.62025 2139.43914 1310.27408 -2.82351 -200.42477 -236.62305
Hartree 1738.02395 2737.63773 2061.44431 -21.13854 -177.63734 -195.89194
E(xc) -215.73718 -215.45883 -215.61216 0.24420 -0.01455 -0.00784
Local -3465.60191 -5445.60125 -3945.55504 24.57279 380.46546 430.40337
n-local -88.01399 -93.95540 -95.59242 -1.93723 -1.52348 -1.85895
augment 13.58610 15.37464 15.69550 0.45786 0.21047 0.45584
Kinetic 844.19260 858.54822 865.11966 0.58351 -1.15880 3.46058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9860217 -3.0716143 -3.2819117 -0.0409080 -0.0830105 -0.0620005
in kB -0.3986780 -0.4101059 -0.4381837 -0.0054618 -0.0110831 -0.0082780
external PRESSURE = -0.4156559 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.112E+02 -.308E+02 0.484E+02 0.112E+02 0.318E+02 -.507E+02 0.156E-01 -.101E+01 0.223E+01 -.594E-03 -.238E-02 0.148E-02
0.161E+02 -.467E+01 0.142E+03 -.168E+02 0.231E+01 -.140E+03 0.739E+00 0.234E+01 -.214E+01 -.324E-02 0.651E-03 -.342E-02
-.644E+02 -.185E+03 0.879E+02 0.646E+02 0.186E+03 -.880E+02 -.182E+00 -.400E+00 0.165E+00 -.379E-02 -.106E-02 -.477E-02
0.873E+02 0.213E+03 -.706E+02 -.893E+02 -.218E+03 0.743E+02 0.198E+01 0.504E+01 -.370E+01 0.167E-02 -.279E-02 0.250E-02
-.233E+03 0.634E+02 0.246E+02 0.239E+03 -.653E+02 -.270E+02 -.594E+01 0.198E+01 0.241E+01 -.230E-02 -.480E-02 0.319E-02
0.221E+03 -.963E+02 -.346E+02 -.227E+03 0.983E+02 0.338E+02 0.627E+01 -.192E+01 0.742E+00 0.107E-02 -.177E-02 0.256E-02
0.170E+02 0.187E+02 0.813E+02 -.185E+02 -.212E+02 -.861E+02 0.154E+01 0.246E+01 0.479E+01 -.189E-03 0.271E-03 0.358E-03
-.132E+02 -.498E+02 0.624E+02 0.137E+02 0.527E+02 -.673E+02 -.584E+00 -.284E+01 0.489E+01 -.493E-03 -.380E-03 0.156E-03
-.286E+02 -.623E+02 -.316E+02 0.303E+02 0.650E+02 0.363E+02 -.163E+01 -.275E+01 -.471E+01 -.374E-03 0.276E-04 -.326E-03
-.351E+02 0.753E+02 -.166E+02 0.392E+02 -.789E+02 0.173E+02 -.413E+01 0.365E+01 -.789E+00 0.605E-03 -.722E-03 0.347E-03
0.363E+02 0.193E+02 -.701E+02 -.380E+02 -.175E+02 0.751E+02 0.170E+01 -.181E+01 -.500E+01 0.105E-03 0.253E-04 0.114E-02
0.618E+02 0.587E+02 0.227E+02 -.661E+02 -.614E+02 -.252E+02 0.429E+01 0.269E+01 0.248E+01 -.605E-03 -.788E-03 -.215E-03
-.430E+02 0.733E+02 -.721E+01 0.437E+02 -.788E+02 0.786E+01 -.650E+00 0.551E+01 -.666E+00 -.412E-03 0.200E-03 0.402E-03
-.472E+02 -.249E+01 0.656E+02 0.476E+02 0.371E+01 -.710E+02 -.410E+00 -.123E+01 0.541E+01 -.294E-03 -.943E-03 0.504E-03
-.797E+02 -.229E+02 -.311E+02 0.839E+02 0.256E+02 0.338E+02 -.421E+01 -.263E+01 -.271E+01 -.560E-03 -.768E-03 0.251E-03
0.761E+02 0.342E+02 -.119E+02 -.795E+02 -.386E+02 0.121E+02 0.342E+01 0.438E+01 -.218E+00 0.792E-04 -.411E-03 0.475E-03
0.443E+02 -.544E+02 -.540E+02 -.458E+02 0.580E+02 0.581E+02 0.148E+01 -.363E+01 -.409E+01 0.101E-03 -.384E-03 0.225E-03
0.459E+02 -.472E+02 0.495E+02 -.466E+02 0.498E+02 -.544E+02 0.701E+00 -.254E+01 0.490E+01 -.259E-04 -.321E-03 -.259E-05
0.732E+02 0.144E+03 0.207E+03 -.752E+02 -.143E+03 -.241E+03 0.206E+01 -.124E+01 0.341E+02 0.199E-02 0.305E-02 -.607E-03
-.140E+03 -.192E+02 -.210E+03 0.135E+03 0.278E+02 0.243E+03 0.506E+01 -.867E+01 -.333E+02 0.486E-02 -.364E-02 0.313E-02
0.240E+02 -.117E+03 -.230E+03 -.514E+01 0.122E+03 0.259E+03 -.188E+02 -.533E+01 -.297E+02 -.900E-03 0.404E-02 0.326E-02
-----------------------------------------------------------------------------------------------
0.725E+01 0.795E+01 0.249E+02 0.711E-13 0.000E+00 -.114E-12 -.725E+01 -.793E+01 -.249E+02 -.329E-02 -.129E-01 0.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24686 10.42270 10.28025 0.000475 0.026288 -0.023971
6.45239 11.38859 8.70093 0.012853 -0.021226 0.071958
6.95102 12.63289 8.65526 -0.010125 0.004605 0.035030
5.15162 7.94258 10.61354 0.017502 -0.021114 0.009075
8.88676 9.79673 10.53775 -0.023427 0.023616 -0.018021
3.96092 11.55613 11.19058 -0.008373 0.029843 -0.016559
6.15250 10.91182 7.76126 -0.006973 0.001546 -0.032725
7.06466 13.18172 7.71634 0.005334 0.025989 -0.029971
7.26630 13.16259 9.56064 0.002890 -0.007410 -0.018260
5.97310 7.22245 10.76866 -0.011484 0.029927 -0.000293
4.81705 8.31065 11.59816 0.001978 -0.004094 0.001455
4.31423 7.41872 10.12844 0.010500 0.009620 -0.001278
9.00984 8.70967 10.66718 -0.000771 -0.032967 -0.015930
8.95530 10.03975 9.46277 0.010981 -0.009095 0.024409
9.70538 10.30773 11.06406 0.043150 0.001897 0.005244
3.28835 10.68294 11.23254 -0.011486 -0.010325 -0.005468
3.67355 12.26024 11.98467 -0.010092 -0.001858 0.001504
3.82943 12.05516 10.21426 0.002900 -0.000430 0.013629
5.57085 9.00706 9.75880 0.000702 -0.023617 0.036089
7.65632 10.23018 11.10982 -0.071338 0.003725 -0.021278
5.31537 11.17503 11.41508 0.044802 -0.024924 -0.014639
-----------------------------------------------------------------------------------
total drift: -0.003547 0.009739 -0.004207
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5375619481 eV
energy without entropy= -116.5494428903 energy(sigma->0) = -116.54152226
d Force = 0.1596138E-03[-0.246E-04, 0.344E-03] d Energy = 0.1876481E-03-0.280E-04
d Force = 0.5758210E+00[ 0.583E+00, 0.569E+00] d Ewald = 0.5758203E+00 0.743E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1991730E-03 (-0.6354713E-02)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4833088 magnetization -0.0000000
free energy = -0.116537761114E+03 energy without entropy= -0.116549643663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7822523E-04 (-0.1107272E-03)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4833669 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
1.2253
free energy = -0.116537839339E+03 energy without entropy= -0.116549721522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4890921E-06 (-0.2974382E-05)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4833669 magnetization -0.0000000
free energy = -0.116537839828E+03 energy without entropy= -0.116549721729E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4129 3 -58.8348 4 -59.5790 5 -59.5258
6 -59.5337 7 -41.8905 8 -42.0495 9 -42.0051 10 -41.8267
11 -41.8783 12 -41.8514 13 -41.7817 14 -41.8195 15 -41.7771
16 -41.7981 17 -41.8015 18 -41.8019 19 -80.3266 20 -80.2517
21 -80.2520
E-fermi : -6.0514 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 -24.8050 1.00000
3 -24.7681 1.00000
4 -18.7761 1.00000
5 -17.1350 1.00000
6 -16.7086 1.00000
7 -16.4209 1.00000
8 -14.1567 1.00000
9 -12.9130 1.00000
10 -11.8486 1.00000
11 -11.5778 1.00000
12 -11.3772 1.00000
13 -10.8767 1.00000
14 -10.8113 1.00000
15 -10.6766 1.00000
16 -10.5040 1.00000
17 -10.4250 1.00000
18 -10.2311 1.00000
19 -9.6512 1.00000
20 -8.2776 1.00000
21 -7.7399 1.00000
22 -7.5200 1.00000
23 -6.9057 1.00000
24 -6.8055 1.00000
25 -6.7127 1.00002
26 -6.6054 1.00032
27 -6.2195 0.99967
28 -1.6143 -0.00000
29 -0.5434 0.00000
30 -0.1843 0.00000
31 -0.1475 0.00000
32 0.0457 0.00000
33 0.1046 0.00000
34 0.1092 0.00000
35 0.2387 0.00000
36 0.2879 0.00000
37 0.2977 0.00000
38 0.3599 0.00000
39 0.4569 0.00000
40 0.4635 0.00000
41 0.4656 0.00000
42 0.4782 0.00000
43 0.5020 0.00000
44 0.5192 0.00000
45 0.5453 0.00000
46 0.5877 0.00000
47 0.6404 0.00000
48 0.6681 0.00000
49 0.6950 0.00000
50 0.7102 0.00000
51 0.7398 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 -25.4533 1.00000
2 -24.8050 1.00000
3 -24.7681 1.00000
4 -18.7761 1.00000
5 -17.1350 1.00000
6 -16.7086 1.00000
7 -16.4209 1.00000
8 -14.1567 1.00000
9 -12.9130 1.00000
10 -11.8486 1.00000
11 -11.5778 1.00000
12 -11.3772 1.00000
13 -10.8767 1.00000
14 -10.8113 1.00000
15 -10.6766 1.00000
16 -10.5040 1.00000
17 -10.4250 1.00000
18 -10.2311 1.00000
19 -9.6512 1.00000
20 -8.2776 1.00000
21 -7.7399 1.00000
22 -7.5200 1.00000
23 -6.9057 1.00000
24 -6.8055 1.00000
25 -6.7127 1.00002
26 -6.6054 1.00032
27 -6.2195 0.99967
28 -1.6143 -0.00000
29 -0.5434 0.00000
30 -0.1844 0.00000
31 -0.1475 0.00000
32 0.0457 0.00000
33 0.1047 0.00000
34 0.1092 0.00000
35 0.2387 0.00000
36 0.2880 0.00000
37 0.2977 0.00000
38 0.3599 0.00000
39 0.4569 0.00000
40 0.4635 0.00000
41 0.4656 0.00000
42 0.4782 0.00000
43 0.5020 0.00000
44 0.5193 0.00000
45 0.5453 0.00000
46 0.5877 0.00000
47 0.6404 0.00000
48 0.6681 0.00000
49 0.6951 0.00000
50 0.7103 0.00000
51 0.7398 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 0.016 -0.001
27.406 38.252 -0.006 0.012 -0.000 -0.011 0.022 -0.001
-0.004 -0.006 4.353 0.002 -0.000 8.122 0.004 -0.000
0.008 0.012 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
0.016 0.022 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 15.165
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.016 -0.001
27.406 38.252 -0.006 0.012 -0.000 -0.011 0.022 -0.001
-0.004 -0.006 4.353 0.002 -0.000 8.122 0.004 -0.000
0.008 0.012 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
0.016 0.022 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.540 -5.948 -0.675 1.190 -0.134 0.288 -0.502 0.059
-5.948 3.254 0.496 -0.881 0.096 -0.196 0.341 -0.039
-0.675 0.496 5.168 0.622 0.027 -1.616 -0.314 -0.009
1.190 -0.881 0.622 5.395 0.261 -0.314 -1.688 -0.128
-0.134 0.096 0.027 0.261 5.559 -0.010 -0.128 -1.790
0.288 -0.196 -1.616 -0.314 -0.010 0.529 0.136 0.002
-0.502 0.341 -0.314 -1.688 -0.128 0.136 0.550 0.054
0.059 -0.039 -0.009 -0.128 -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 1169.03804 2139.89762 1310.38906 -3.69558 -200.60965 -236.47073
Hartree 1737.57142 2737.97738 2061.55369 -21.75993 -177.72665 -195.74874
E(xc) -215.73347 -215.45439 -215.60922 0.24389 -0.01443 -0.00740
Local -3464.58636 -5446.38720 -3945.80042 26.03458 380.73359 430.10661
n-local -88.00417 -93.93420 -95.56719 -1.94712 -1.53018 -1.85892
augment 13.58746 15.37286 15.69652 0.46047 0.21010 0.45527
Kinetic 844.17031 858.48536 865.11883 0.62228 -1.14832 3.45312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0126219 -3.0984261 -3.2745775 -0.0414200 -0.0855432 -0.0708050
in kB -0.4022295 -0.4136857 -0.4372045 -0.0055302 -0.0114213 -0.0094535
external PRESSURE = -0.4177066 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.308E+02 0.484E+02 0.111E+02 0.318E+02 -.507E+02 0.119E-01 -.102E+01 0.224E+01 -.109E-02 -.291E-02 -.918E-03
0.161E+02 -.468E+01 0.142E+03 -.168E+02 0.233E+01 -.140E+03 0.742E+00 0.235E+01 -.216E+01 0.364E-02 -.560E-02 0.372E-03
-.644E+02 -.185E+03 0.881E+02 0.645E+02 0.186E+03 -.882E+02 -.177E+00 -.393E+00 0.160E+00 0.430E-02 -.390E-02 0.516E-02
0.872E+02 0.213E+03 -.705E+02 -.892E+02 -.218E+03 0.742E+02 0.197E+01 0.504E+01 -.369E+01 -.927E-02 0.109E-02 -.117E-02
-.233E+03 0.635E+02 0.245E+02 0.239E+03 -.655E+02 -.270E+02 -.593E+01 0.198E+01 0.242E+01 0.345E-02 0.732E-02 -.119E-02
0.221E+03 -.962E+02 -.346E+02 -.227E+03 0.982E+02 0.339E+02 0.627E+01 -.192E+01 0.742E+00 -.941E-03 -.436E-02 -.239E-02
0.170E+02 0.188E+02 0.813E+02 -.186E+02 -.212E+02 -.861E+02 0.154E+01 0.246E+01 0.479E+01 0.826E-03 -.813E-03 0.171E-03
-.131E+02 -.498E+02 0.624E+02 0.137E+02 0.526E+02 -.673E+02 -.582E+00 -.283E+01 0.488E+01 0.106E-02 0.274E-03 0.777E-03
-.286E+02 -.623E+02 -.316E+02 0.303E+02 0.650E+02 0.362E+02 -.164E+01 -.275E+01 -.470E+01 0.395E-03 -.101E-02 0.174E-02
-.351E+02 0.752E+02 -.166E+02 0.392E+02 -.789E+02 0.174E+02 -.413E+01 0.365E+01 -.792E+00 -.218E-02 -.789E-03 -.417E-03
0.364E+02 0.193E+02 -.701E+02 -.381E+02 -.175E+02 0.751E+02 0.171E+01 -.181E+01 -.500E+01 -.960E-03 0.599E-04 -.111E-02
0.617E+02 0.587E+02 0.227E+02 -.660E+02 -.614E+02 -.252E+02 0.428E+01 0.270E+01 0.248E+01 -.915E-03 0.145E-02 0.103E-02
-.429E+02 0.733E+02 -.712E+01 0.436E+02 -.788E+02 0.776E+01 -.641E+00 0.551E+01 -.657E+00 0.184E-02 0.991E-03 0.585E-03
-.473E+02 -.255E+01 0.655E+02 0.477E+02 0.378E+01 -.709E+02 -.419E+00 -.123E+01 0.541E+01 -.259E-03 0.731E-03 -.105E-03
-.797E+02 -.227E+02 -.312E+02 0.839E+02 0.254E+02 0.339E+02 -.421E+01 -.262E+01 -.272E+01 -.632E-03 0.220E-02 -.180E-02
0.760E+02 0.343E+02 -.118E+02 -.795E+02 -.387E+02 0.120E+02 0.341E+01 0.438E+01 -.210E+00 -.278E-03 -.454E-03 0.443E-03
0.444E+02 -.542E+02 -.541E+02 -.459E+02 0.578E+02 0.582E+02 0.148E+01 -.362E+01 -.409E+01 0.172E-03 0.326E-03 -.635E-03
0.459E+02 -.473E+02 0.495E+02 -.466E+02 0.499E+02 -.544E+02 0.703E+00 -.255E+01 0.489E+01 0.177E-03 -.190E-02 -.989E-03
0.734E+02 0.144E+03 0.207E+03 -.754E+02 -.143E+03 -.241E+03 0.208E+01 -.126E+01 0.341E+02 -.404E-02 -.130E-01 -.528E-02
-.140E+03 -.194E+02 -.210E+03 0.135E+03 0.281E+02 0.243E+03 0.506E+01 -.871E+01 -.333E+02 0.223E-02 -.141E-01 0.287E-02
0.240E+02 -.117E+03 -.229E+03 -.517E+01 0.122E+03 0.259E+03 -.188E+02 -.536E+01 -.297E+02 -.119E-01 -.249E-01 0.298E-02
-----------------------------------------------------------------------------------------------
0.724E+01 0.807E+01 0.249E+02 -.284E-13 -.284E-13 -.568E-13 -.723E+01 -.801E+01 -.249E+02 -.144E-01 -.593E-01 0.144E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24688 10.42387 10.28024 -0.002821 0.009394 -0.018382
6.45173 11.38879 8.70125 0.013695 -0.011962 0.049718
6.95025 12.63302 8.65408 -0.005744 0.019284 0.024177
5.15288 7.94248 10.61367 0.012399 -0.018913 0.013421
8.88603 9.79574 10.53804 -0.010513 0.013270 -0.004428
3.96090 11.55675 11.19090 -0.007921 0.021007 -0.012614
6.15153 10.91200 7.76162 -0.007369 -0.000143 -0.029276
7.06372 13.18172 7.71444 0.001764 0.014472 -0.015781
7.26625 13.16360 9.55873 0.002308 -0.007544 -0.017822
5.97534 7.22349 10.76936 -0.012593 0.031303 -0.001156
4.81709 8.31020 11.59836 0.004637 -0.007161 -0.005091
4.31619 7.41747 10.12783 0.017813 0.013399 0.003020
9.00720 8.70794 10.66591 -0.004135 -0.022911 -0.016021
8.95633 10.03994 9.46365 0.009548 -0.006295 0.018786
9.70583 10.30407 11.06595 0.032963 -0.001655 0.000326
3.28896 10.68265 11.23118 -0.005564 -0.004161 -0.005782
3.67252 12.25896 11.98636 -0.007371 -0.001928 0.000680
3.82897 12.05741 10.21549 0.004678 -0.000133 0.013720
5.57106 9.00781 9.75930 0.000447 -0.022651 0.033953
7.65617 10.23099 11.10967 -0.062431 0.003643 -0.020606
5.31597 11.17645 11.41495 0.026210 -0.020317 -0.010844
-----------------------------------------------------------------------------------
total drift: -0.007690 0.001306 -0.006534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5378398283 eV
energy without entropy= -116.5497217292 energy(sigma->0) = -116.54180046
d Force = 0.2723164E-03[ 0.241E-03, 0.303E-03] d Energy = 0.2778802E-03-0.556E-05
d Force = 0.8753631E-02[ 0.109E-01, 0.662E-02] d Ewald = 0.8753981E-02-0.350E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000278 1 .order -0.000272 -0.000303 -0.000241
(g-gl).g = 0.142E-02 g.g = 0.150E-02 gl.gl = 0.102E-02
g(Force) = 0.150E-02 g(Stress)= 0.000E+00 ortho =-0.447E-04
gamma = 1.39072
trial = 0.21044
opt step = 0.84175 (harmonic = 1.03446) maximal distance =0.00899658
next E = -116.538307 (d E = -0.00075)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2695253E-03 (-0.5677787E-01)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4827776 magnetization -0.0000001
free energy = -0.116537569814E+03 energy without entropy= -0.116549457378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6783997E-03 (-0.9691897E-03)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4830399 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
1.2474
free energy = -0.116538248214E+03 energy without entropy= -0.116550133143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6532647E-05 (-0.2690076E-04)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4829548 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6842
0.9735 2.3949
free energy = -0.116538241681E+03 energy without entropy= -0.116550124059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4948244E-04 (-0.1774211E-04)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4828817 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
2.4140 0.8747 0.8747
free energy = -0.116538291163E+03 energy without entropy= -0.116550173220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1273903E-05 (-0.2284577E-05)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4828817 magnetization -0.0000000
free energy = -0.116538289889E+03 energy without entropy= -0.116550171527E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4114 3 -58.8377 4 -59.5835 5 -59.5284
6 -59.5378 7 -41.8889 8 -42.0357 9 -42.0051 10 -41.8240
11 -41.8708 12 -41.8460 13 -41.7696 14 -41.8248 15 -41.7673
16 -41.7949 17 -41.8022 18 -41.8047 19 -80.3240 20 -80.2527
21 -80.2518
E-fermi : -6.0519 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 -25.4521 1.00000
2 -24.8026 1.00000
3 -24.7659 1.00000
4 -18.7783 1.00000
5 -17.1343 1.00000
6 -16.7053 1.00000
7 -16.4204 1.00000
8 -14.1576 1.00000
9 -12.9127 1.00000
10 -11.8478 1.00000
11 -11.5771 1.00000
12 -11.3754 1.00000
13 -10.8730 1.00000
14 -10.8092 1.00000
15 -10.6734 1.00000
16 -10.4989 1.00000
17 -10.4216 1.00000
18 -10.2295 1.00000
19 -9.6489 1.00000
20 -8.2801 1.00000
21 -7.7395 1.00000
22 -7.5228 1.00000
23 -6.9077 1.00000
24 -6.8067 1.00000
25 -6.7122 1.00002
26 -6.6060 1.00032
27 -6.2199 0.99967
28 -1.6162 -0.00000
29 -0.5450 0.00000
30 -0.1859 0.00000
31 -0.1515 0.00000
32 0.0441 0.00000
33 0.1034 0.00000
34 0.1087 0.00000
35 0.2355 0.00000
36 0.2917 0.00000
37 0.2966 0.00000
38 0.3603 0.00000
39 0.4594 0.00000
40 0.4616 0.00000
41 0.4658 0.00000
42 0.4777 0.00000
43 0.5001 0.00000
44 0.5173 0.00000
45 0.5491 0.00000
46 0.5907 0.00000
47 0.6406 0.00000
48 0.6661 0.00000
49 0.6933 0.00000
50 0.7111 0.00000
51 0.7450 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 -25.4521 1.00000
2 -24.8026 1.00000
3 -24.7659 1.00000
4 -18.7783 1.00000
5 -17.1343 1.00000
6 -16.7053 1.00000
7 -16.4204 1.00000
8 -14.1576 1.00000
9 -12.9127 1.00000
10 -11.8478 1.00000
11 -11.5771 1.00000
12 -11.3754 1.00000
13 -10.8730 1.00000
14 -10.8092 1.00000
15 -10.6734 1.00000
16 -10.4989 1.00000
17 -10.4216 1.00000
18 -10.2295 1.00000
19 -9.6489 1.00000
20 -8.2801 1.00000
21 -7.7395 1.00000
22 -7.5228 1.00000
23 -6.9077 1.00000
24 -6.8067 1.00000
25 -6.7122 1.00002
26 -6.6060 1.00032
27 -6.2199 0.99967
28 -1.6162 -0.00000
29 -0.5450 0.00000
30 -0.1859 0.00000
31 -0.1515 0.00000
32 0.0441 0.00000
33 0.1034 0.00000
34 0.1087 0.00000
35 0.2355 0.00000
36 0.2917 0.00000
37 0.2966 0.00000
38 0.3602 0.00000
39 0.4594 0.00000
40 0.4616 0.00000
41 0.4658 0.00000
42 0.4777 0.00000
43 0.5001 0.00000
44 0.5173 0.00000
45 0.5491 0.00000
46 0.5907 0.00000
47 0.6406 0.00000
48 0.6661 0.00000
49 0.6933 0.00000
50 0.7111 0.00000
51 0.7450 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 0.016 -0.001
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
0.016 0.022 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 0.016 -0.001
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
0.016 0.022 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
11.567 -5.963 -0.664 1.190 -0.129 0.285 -0.503 0.057
-5.963 3.262 0.490 -0.881 0.093 -0.194 0.341 -0.038
-0.664 0.490 5.177 0.615 0.019 -1.620 -0.312 -0.007
1.190 -0.881 0.615 5.413 0.258 -0.311 -1.694 -0.127
-0.129 0.093 0.019 0.258 5.565 -0.007 -0.127 -1.793
0.285 -0.194 -1.620 -0.311 -0.007 0.530 0.136 0.001
-0.503 0.341 -0.312 -1.694 -0.127 0.136 0.552 0.054
0.057 -0.038 -0.007 -0.127 -1.793 0.001 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 1167.27336 2141.27247 1310.72708 -6.31074 -201.16852 -236.01100
Hartree 1736.24540 2738.98701 2061.86573 -23.53786 -177.98304 -195.32928
E(xc) -215.72032 -215.43867 -215.59826 0.24334 -0.01424 -0.00617
Local -3461.55091 -5448.74773 -3946.52071 30.31763 381.53549 429.23123
n-local -87.97541 -93.87552 -95.49357 -1.98190 -1.55069 -1.86208
augment 13.59143 15.36639 15.69812 0.46777 0.20968 0.45348
Kinetic 844.10693 858.30322 865.10185 0.71786 -1.11691 3.42877
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0853765 -3.1886906 -3.2756184 -0.0839052 -0.0882303 -0.0950449
in kB -0.4119434 -0.4257373 -0.4373435 -0.0112026 -0.0117800 -0.0126899
external PRESSURE = -0.4250080 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.309E+02 0.485E+02 0.110E+02 0.319E+02 -.507E+02 -.195E-02 -.109E+01 0.224E+01 0.140E-02 0.186E-02 0.484E-02
0.161E+02 -.476E+01 0.142E+03 -.168E+02 0.240E+01 -.140E+03 0.741E+00 0.237E+01 -.221E+01 -.605E-02 0.361E-02 0.524E-04
-.643E+02 -.185E+03 0.886E+02 0.644E+02 0.186E+03 -.888E+02 -.163E+00 -.365E+00 0.157E+00 -.699E-02 0.181E-02 -.337E-02
0.869E+02 0.213E+03 -.705E+02 -.889E+02 -.218E+03 0.742E+02 0.194E+01 0.506E+01 -.368E+01 0.626E-02 -.502E-02 0.543E-02
-.233E+03 0.640E+02 0.244E+02 0.239E+03 -.660E+02 -.268E+02 -.590E+01 0.200E+01 0.243E+01 -.717E-02 -.572E-02 0.327E-02
0.221E+03 -.959E+02 -.348E+02 -.227E+03 0.978E+02 0.341E+02 0.626E+01 -.192E+01 0.743E+00 0.327E-02 0.189E-02 0.287E-02
0.171E+02 0.188E+02 0.813E+02 -.187E+02 -.212E+02 -.861E+02 0.155E+01 0.246E+01 0.479E+01 -.653E-03 0.709E-03 0.135E-03
-.131E+02 -.496E+02 0.624E+02 0.136E+02 0.524E+02 -.672E+02 -.577E+00 -.282E+01 0.487E+01 -.901E-03 0.184E-03 0.607E-04
-.287E+02 -.624E+02 -.314E+02 0.304E+02 0.651E+02 0.361E+02 -.165E+01 -.277E+01 -.469E+01 -.948E-03 0.264E-03 -.370E-03
-.353E+02 0.751E+02 -.167E+02 0.394E+02 -.787E+02 0.175E+02 -.414E+01 0.363E+01 -.800E+00 0.110E-02 -.697E-03 0.576E-03
0.365E+02 0.193E+02 -.700E+02 -.382E+02 -.176E+02 0.749E+02 0.172E+01 -.180E+01 -.498E+01 0.684E-03 0.253E-03 0.187E-02
0.614E+02 0.589E+02 0.228E+02 -.656E+02 -.615E+02 -.253E+02 0.425E+01 0.270E+01 0.248E+01 -.699E-03 -.140E-02 -.380E-03
-.426E+02 0.734E+02 -.685E+01 0.432E+02 -.789E+02 0.746E+01 -.611E+00 0.550E+01 -.631E+00 -.627E-03 -.635E-03 0.488E-03
-.475E+02 -.275E+01 0.655E+02 0.480E+02 0.400E+01 -.709E+02 -.447E+00 -.125E+01 0.542E+01 -.651E-03 -.849E-03 -.496E-03
-.797E+02 -.222E+02 -.314E+02 0.839E+02 0.247E+02 0.341E+02 -.421E+01 -.256E+01 -.273E+01 0.109E-03 -.275E-03 0.912E-03
0.759E+02 0.344E+02 -.115E+02 -.793E+02 -.387E+02 0.117E+02 0.340E+01 0.438E+01 -.184E+00 -.559E-03 -.264E-03 0.665E-03
0.445E+02 -.538E+02 -.543E+02 -.460E+02 0.574E+02 0.584E+02 0.150E+01 -.359E+01 -.411E+01 0.111E-04 0.439E-03 0.589E-03
0.459E+02 -.475E+02 0.493E+02 -.466E+02 0.501E+02 -.541E+02 0.710E+00 -.257E+01 0.488E+01 0.112E-03 0.559E-03 -.621E-03
0.739E+02 0.144E+03 0.206E+03 -.760E+02 -.143E+03 -.240E+03 0.214E+01 -.131E+01 0.340E+02 0.648E-02 0.962E-02 0.479E-02
-.141E+03 -.202E+02 -.210E+03 0.136E+03 0.290E+02 0.243E+03 0.506E+01 -.883E+01 -.333E+02 -.852E-02 0.275E-02 0.212E-02
0.240E+02 -.118E+03 -.229E+03 -.525E+01 0.123E+03 0.259E+03 -.188E+02 -.546E+01 -.296E+02 0.134E-01 0.103E-01 -.184E-03
-----------------------------------------------------------------------------------------------
0.721E+01 0.822E+01 0.249E+02 0.711E-13 0.142E-13 -.171E-12 -.722E+01 -.824E+01 -.249E+02 -.956E-03 0.194E-01 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24697 10.42735 10.28020 -0.010701 -0.038862 -0.001423
6.44974 11.38940 8.70222 0.016145 0.005688 -0.013375
6.94795 12.63341 8.65053 0.014607 0.064844 -0.000045
5.15664 7.94217 10.61406 -0.015760 -0.004994 0.019299
8.88386 9.79276 10.53892 0.038778 -0.004515 0.028977
3.96084 11.55859 11.19187 -0.009264 -0.004061 -0.001686
6.14861 10.91257 7.76269 -0.009102 -0.007871 -0.020853
7.06089 13.18174 7.70872 -0.008557 -0.019729 0.023969
7.26608 13.16664 9.55302 0.000131 -0.010571 -0.017550
5.98205 7.22659 10.77147 -0.019660 0.036088 -0.004430
4.81719 8.30884 11.59897 0.012502 -0.019829 -0.032922
4.32207 7.41369 10.12602 0.044846 0.028905 0.018908
8.99927 8.70276 10.66208 -0.013929 0.004349 -0.017336
8.95944 10.04049 9.46629 0.005677 0.001629 0.002440
9.70718 10.29309 11.07163 -0.001522 -0.014980 -0.017805
3.29079 10.68176 11.22713 0.013360 0.014900 -0.008336
3.66944 12.25512 11.99141 -0.000095 -0.004558 -0.004098
3.82760 12.06416 10.21916 0.009135 -0.001784 0.015839
5.57166 9.01005 9.76083 -0.004099 -0.030515 0.040020
7.65574 10.23344 11.10920 -0.041475 0.003757 -0.011089
5.31778 11.18071 11.41457 -0.021015 0.002107 0.001495
-----------------------------------------------------------------------------------
total drift: -0.002767 0.006363 -0.000702
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5382898895 eV
energy without entropy= -116.5501715275 energy(sigma->0) = -116.54225044
d Force = 0.3984354E-03[ 0.724E-04, 0.724E-03] d Energy = 0.4500612E-03-0.516E-04
d Force = 0.5177855E-01[ 0.709E-01, 0.327E-01] d Ewald = 0.5178859E-01-0.100E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2278763E-03 (-0.9045788E-02)
number of electron 53.9999954 magnetization 0.0000000
augmentation part 2.4832390 magnetization -0.0000000
free energy = -0.116538519040E+03 energy without entropy= -0.116550411245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1192500E-03 (-0.1671245E-03)
number of electron 53.9999954 magnetization 0.0000000
augmentation part 2.4831260 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
1.1988
free energy = -0.116538638290E+03 energy without entropy= -0.116550528104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2920066E-05 (-0.4715198E-05)
number of electron 53.9999954 magnetization 0.0000000
augmentation part 2.4831260 magnetization -0.0000000
free energy = -0.116538635370E+03 energy without entropy= -0.116550525248E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4133 3 -58.8372 4 -59.5800 5 -59.5297
6 -59.5365 7 -41.8850 8 -42.0432 9 -42.0100 10 -41.8304
11 -41.8752 12 -41.8486 13 -41.7735 14 -41.8211 15 -41.7718
16 -41.7952 17 -41.8038 18 -41.8065 19 -80.3217 20 -80.2539
21 -80.2510
E-fermi : -6.0526 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 -25.4516 1.00000
2 -24.8016 1.00000
3 -24.7637 1.00000
4 -18.7746 1.00000
5 -17.1364 1.00000
6 -16.7079 1.00000
7 -16.4224 1.00000
8 -14.1607 1.00000
9 -12.9123 1.00000
10 -11.8491 1.00000
11 -11.5756 1.00000
12 -11.3755 1.00000
13 -10.8736 1.00000
14 -10.8100 1.00000
15 -10.6738 1.00000
16 -10.4990 1.00000
17 -10.4232 1.00000
18 -10.2297 1.00000
19 -9.6475 1.00000
20 -8.2828 1.00000
21 -7.7409 1.00000
22 -7.5239 1.00000
23 -6.9058 1.00000
24 -6.8069 1.00000
25 -6.7117 1.00002
26 -6.6055 1.00033
27 -6.2207 0.99966
28 -1.6200 -0.00000
29 -0.5462 0.00000
30 -0.1872 0.00000
31 -0.1528 0.00000
32 0.0435 0.00000
33 0.1028 0.00000
34 0.1073 0.00000
35 0.2351 0.00000
36 0.2949 0.00000
37 0.2972 0.00000
38 0.3593 0.00000
39 0.4604 0.00000
40 0.4629 0.00000
41 0.4659 0.00000
42 0.4769 0.00000
43 0.4996 0.00000
44 0.5166 0.00000
45 0.5520 0.00000
46 0.5929 0.00000
47 0.6422 0.00000
48 0.6679 0.00000
49 0.6941 0.00000
50 0.7143 0.00000
51 0.7460 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 -25.4516 1.00000
2 -24.8016 1.00000
3 -24.7637 1.00000
4 -18.7746 1.00000
5 -17.1364 1.00000
6 -16.7079 1.00000
7 -16.4224 1.00000
8 -14.1607 1.00000
9 -12.9123 1.00000
10 -11.8491 1.00000
11 -11.5756 1.00000
12 -11.3755 1.00000
13 -10.8736 1.00000
14 -10.8100 1.00000
15 -10.6738 1.00000
16 -10.4990 1.00000
17 -10.4232 1.00000
18 -10.2297 1.00000
19 -9.6475 1.00000
20 -8.2828 1.00000
21 -7.7409 1.00000
22 -7.5239 1.00000
23 -6.9058 1.00000
24 -6.8069 1.00000
25 -6.7117 1.00002
26 -6.6055 1.00033
27 -6.2207 0.99966
28 -1.6200 -0.00000
29 -0.5462 0.00000
30 -0.1872 0.00000
31 -0.1528 0.00000
32 0.0435 0.00000
33 0.1028 0.00000
34 0.1073 0.00000
35 0.2350 0.00000
36 0.2949 0.00000
37 0.2972 0.00000
38 0.3593 0.00000
39 0.4604 0.00000
40 0.4629 0.00000
41 0.4658 0.00000
42 0.4769 0.00000
43 0.4996 0.00000
44 0.5165 0.00000
45 0.5520 0.00000
46 0.5928 0.00000
47 0.6421 0.00000
48 0.6679 0.00000
49 0.6940 0.00000
50 0.7142 0.00000
51 0.7460 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 0.016 -0.001
27.406 38.251 -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
0.016 0.022 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 0.016 -0.001
27.406 38.251 -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
0.016 0.022 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
11.580 -5.971 -0.663 1.194 -0.120 0.284 -0.504 0.053
-5.971 3.267 0.489 -0.883 0.087 -0.194 0.342 -0.036
-0.663 0.489 5.183 0.614 0.019 -1.622 -0.311 -0.007
1.194 -0.883 0.614 5.417 0.262 -0.311 -1.696 -0.128
-0.120 0.087 0.019 0.262 5.571 -0.007 -0.129 -1.795
0.284 -0.194 -1.622 -0.311 -0.007 0.531 0.136 0.002
-0.504 0.342 -0.311 -1.696 -0.129 0.136 0.553 0.054
0.053 -0.036 -0.007 -0.128 -1.795 0.002 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 1166.72713 2142.07556 1310.50335 -7.04915 -201.41379 -235.62142
Hartree 1735.78975 2739.63280 2061.76087 -24.16381 -178.14607 -195.22159
E(xc) -215.72683 -215.44424 -215.60510 0.24299 -0.01414 -0.00573
Local -3460.54774 -5450.18409 -3946.18834 31.67352 381.95145 428.78517
n-local -87.97715 -93.87313 -95.51306 -1.98994 -1.55584 -1.85695
augment 13.59342 15.36604 15.70289 0.46984 0.20897 0.45144
Kinetic 844.12599 858.29792 865.20034 0.75147 -1.12224 3.40765
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0712884 -3.1849996 -3.1949003 -0.0650788 -0.0916475 -0.0614286
in kB -0.4100624 -0.4252445 -0.4265664 -0.0086890 -0.0122363 -0.0082016
external PRESSURE = -0.4206244 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.309E+02 0.486E+02 0.108E+02 0.320E+02 -.509E+02 -.363E-01 -.107E+01 0.223E+01 -.870E-03 -.464E-02 -.881E-03
0.160E+02 -.485E+01 0.142E+03 -.167E+02 0.251E+01 -.140E+03 0.737E+00 0.238E+01 -.223E+01 0.762E-02 0.284E-02 -.125E-02
-.641E+02 -.185E+03 0.887E+02 0.643E+02 0.185E+03 -.889E+02 -.166E+00 -.396E+00 0.150E+00 0.643E-02 -.292E-02 0.533E-02
0.869E+02 0.213E+03 -.705E+02 -.888E+02 -.218E+03 0.742E+02 0.195E+01 0.507E+01 -.368E+01 -.835E-02 0.190E-02 -.393E-02
-.233E+03 0.641E+02 0.241E+02 0.239E+03 -.661E+02 -.265E+02 -.591E+01 0.200E+01 0.241E+01 0.503E-02 0.768E-02 -.271E-02
0.221E+03 -.958E+02 -.349E+02 -.227E+03 0.977E+02 0.341E+02 0.627E+01 -.192E+01 0.746E+00 -.263E-02 -.368E-02 -.210E-02
0.171E+02 0.188E+02 0.812E+02 -.187E+02 -.212E+02 -.860E+02 0.155E+01 0.246E+01 0.478E+01 0.778E-03 -.103E-02 -.112E-02
-.130E+02 -.496E+02 0.625E+02 0.136E+02 0.524E+02 -.673E+02 -.576E+00 -.281E+01 0.488E+01 0.155E-02 0.480E-03 0.106E-02
-.288E+02 -.624E+02 -.314E+02 0.304E+02 0.652E+02 0.361E+02 -.165E+01 -.277E+01 -.470E+01 0.701E-03 -.975E-03 0.127E-02
-.354E+02 0.751E+02 -.167E+02 0.395E+02 -.787E+02 0.175E+02 -.416E+01 0.362E+01 -.802E+00 -.124E-02 -.171E-02 -.699E-03
0.366E+02 0.194E+02 -.700E+02 -.383E+02 -.176E+02 0.750E+02 0.173E+01 -.180E+01 -.499E+01 -.135E-02 0.602E-03 -.180E-03
0.614E+02 0.589E+02 0.229E+02 -.656E+02 -.616E+02 -.254E+02 0.425E+01 0.271E+01 0.249E+01 -.213E-02 0.930E-03 0.695E-04
-.425E+02 0.734E+02 -.672E+01 0.430E+02 -.789E+02 0.732E+01 -.597E+00 0.550E+01 -.617E+00 0.272E-02 0.997E-03 0.475E-03
-.476E+02 -.282E+01 0.654E+02 0.481E+02 0.408E+01 -.708E+02 -.454E+00 -.126E+01 0.541E+01 0.440E-03 0.394E-03 0.265E-03
-.797E+02 -.220E+02 -.315E+02 0.840E+02 0.245E+02 0.342E+02 -.422E+01 -.255E+01 -.274E+01 0.163E-05 0.269E-02 -.204E-02
0.759E+02 0.344E+02 -.114E+02 -.793E+02 -.388E+02 0.116E+02 0.339E+01 0.439E+01 -.174E+00 -.106E-02 -.104E-02 0.607E-03
0.446E+02 -.537E+02 -.544E+02 -.461E+02 0.573E+02 0.585E+02 0.151E+01 -.357E+01 -.412E+01 -.107E-03 0.855E-03 -.357E-03
0.459E+02 -.476E+02 0.492E+02 -.466E+02 0.502E+02 -.541E+02 0.712E+00 -.258E+01 0.488E+01 -.306E-03 -.165E-02 -.165E-02
0.740E+02 0.144E+03 0.206E+03 -.762E+02 -.143E+03 -.240E+03 0.215E+01 -.132E+01 0.340E+02 -.461E-02 -.953E-02 -.215E-01
-.141E+03 -.204E+02 -.210E+03 0.136E+03 0.293E+02 0.243E+03 0.503E+01 -.887E+01 -.332E+02 0.274E-01 -.206E-01 0.742E-02
0.240E+02 -.118E+03 -.229E+03 -.519E+01 0.124E+03 0.259E+03 -.188E+02 -.550E+01 -.296E+02 -.611E-02 -.302E-01 0.275E-02
-----------------------------------------------------------------------------------------------
0.728E+01 0.835E+01 0.249E+02 -.284E-13 0.114E-12 -.171E-12 -.731E+01 -.829E+01 -.249E+02 0.239E-01 -.586E-01 -.192E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24683 10.42803 10.28017 -0.022689 -0.035157 0.000875
6.44926 11.38972 8.70237 0.023757 0.042289 -0.036582
6.94732 12.63461 8.64920 -0.008223 0.000335 -0.005211
5.15780 7.94198 10.61452 -0.000906 0.002592 0.014009
8.88367 9.79157 10.53972 0.008178 -0.011007 0.013372
3.96067 11.55922 11.19220 -0.001875 -0.005382 0.007103
6.14737 10.91265 7.76275 -0.005545 -0.002957 -0.010029
7.05969 13.18143 7.70696 -0.008474 -0.012083 0.014309
7.26602 13.16761 9.55059 0.007092 0.005052 0.003576
5.98426 7.22834 10.77219 -0.011996 0.024980 -0.000773
4.81743 8.30800 11.59866 0.005627 -0.015518 -0.014927
4.32501 7.41274 10.12564 0.029864 0.017797 0.013003
8.99607 8.70089 10.66036 -0.015488 0.008229 -0.012746
8.96069 10.04073 9.46732 0.005199 0.002602 0.007315
9.70767 10.28872 11.07347 0.002426 -0.007141 -0.006137
3.29170 10.68168 11.22547 0.010019 0.011507 -0.008043
3.66828 12.25361 11.99324 0.000637 -0.003568 -0.003330
3.82723 12.06667 10.22080 0.008350 0.002172 0.008862
5.57182 9.01039 9.76205 -0.003127 -0.018367 0.022474
7.65490 10.23442 11.10884 0.004167 -0.006091 -0.006300
5.31812 11.18235 11.41445 -0.026993 -0.000283 -0.000821
-----------------------------------------------------------------------------------
total drift: -0.001672 0.000465 -0.005368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5386353696 eV
energy without entropy= -116.5505252478 energy(sigma->0) = -116.54259866
d Force = 0.3366428E-03[ 0.240E-03, 0.433E-03] d Energy = 0.3454801E-03-0.884E-05
d Force =-0.3312605E-01[-0.305E-01,-0.358E-01] d Ewald =-0.3312595E-01-0.991E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000345 1 .order -0.000337 -0.000433 -0.000240
(g-gl).g = 0.106E-02 g.g = 0.121E-02 gl.gl = 0.150E-02
g(Force) = 0.121E-02 g(Stress)= 0.000E+00 ortho = 0.115E-03
gamma = 0.70405
trial = 0.33670
opt step = 0.75364 (harmonic = 0.75364) maximal distance =0.00657620
next E = -116.538775 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4739402E-05 (-0.1367863E-01)
number of electron 53.9999954 magnetization 0.0000000
augmentation part 2.4834974 magnetization -0.0000000
free energy = -0.116538633550E+03 energy without entropy= -0.116550539002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1603269E-03 (-0.2387592E-03)
number of electron 53.9999954 magnetization 0.0000000
augmentation part 2.4833430 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
1.2713
free energy = -0.116538793877E+03 energy without entropy= -0.116550695678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1712597E-05 (-0.8155860E-05)
number of electron 53.9999954 magnetization 0.0000000
augmentation part 2.4833430 magnetization -0.0000000
free energy = -0.116538792165E+03 energy without entropy= -0.116550693022E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7733 2 -58.4138 3 -58.8360 4 -59.5773 5 -59.5324
6 -59.5345 7 -41.8797 8 -42.0486 9 -42.0179 10 -41.8346
11 -41.8808 12 -41.8544 13 -41.7756 14 -41.8196 15 -41.7803
16 -41.7960 17 -41.8031 18 -41.8077 19 -80.3192 20 -80.2543
21 -80.2484
E-fermi : -6.0528 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 -25.4503 1.00000
2 -24.8003 1.00000
3 -24.7599 1.00000
4 -18.7694 1.00000
5 -17.1388 1.00000
6 -16.7113 1.00000
7 -16.4244 1.00000
8 -14.1636 1.00000
9 -12.9115 1.00000
10 -11.8506 1.00000
11 -11.5732 1.00000
12 -11.3749 1.00000
13 -10.8740 1.00000
14 -10.8111 1.00000
15 -10.6740 1.00000
16 -10.4993 1.00000
17 -10.4248 1.00000
18 -10.2294 1.00000
19 -9.6454 1.00000
20 -8.2856 1.00000
21 -7.7426 1.00000
22 -7.5249 1.00000
23 -6.9028 1.00000
24 -6.8067 1.00000
25 -6.7107 1.00002
26 -6.6042 1.00034
27 -6.2209 0.99964
28 -1.6240 -0.00000
29 -0.5476 0.00000
30 -0.1897 0.00000
31 -0.1541 0.00000
32 0.0420 0.00000
33 0.1021 0.00000
34 0.1052 0.00000
35 0.2337 0.00000
36 0.2961 0.00000
37 0.2988 0.00000
38 0.3576 0.00000
39 0.4603 0.00000
40 0.4639 0.00000
41 0.4652 0.00000
42 0.4766 0.00000
43 0.4986 0.00000
44 0.5149 0.00000
45 0.5547 0.00000
46 0.5944 0.00000
47 0.6426 0.00000
48 0.6672 0.00000
49 0.6953 0.00000
50 0.7146 0.00000
51 0.7482 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 -25.4503 1.00000
2 -24.8003 1.00000
3 -24.7599 1.00000
4 -18.7694 1.00000
5 -17.1388 1.00000
6 -16.7113 1.00000
7 -16.4244 1.00000
8 -14.1636 1.00000
9 -12.9115 1.00000
10 -11.8506 1.00000
11 -11.5732 1.00000
12 -11.3749 1.00000
13 -10.8740 1.00000
14 -10.8111 1.00000
15 -10.6740 1.00000
16 -10.4993 1.00000
17 -10.4248 1.00000
18 -10.2294 1.00000
19 -9.6454 1.00000
20 -8.2856 1.00000
21 -7.7426 1.00000
22 -7.5249 1.00000
23 -6.9028 1.00000
24 -6.8067 1.00000
25 -6.7107 1.00002
26 -6.6042 1.00034
27 -6.2209 0.99964
28 -1.6240 -0.00000
29 -0.5476 0.00000
30 -0.1898 0.00000
31 -0.1541 0.00000
32 0.0420 0.00000
33 0.1021 0.00000
34 0.1052 0.00000
35 0.2337 0.00000
36 0.2961 0.00000
37 0.2988 0.00000
38 0.3576 0.00000
39 0.4603 0.00000
40 0.4639 0.00000
41 0.4651 0.00000
42 0.4766 0.00000
43 0.4986 0.00000
44 0.5149 0.00000
45 0.5546 0.00000
46 0.5943 0.00000
47 0.6425 0.00000
48 0.6671 0.00000
49 0.6953 0.00000
50 0.7146 0.00000
51 0.7481 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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 38.251 -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 15.164 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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 38.251 -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 15.164 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
11.597 -5.981 -0.665 1.197 -0.109 0.285 -0.506 0.049
-5.981 3.272 0.490 -0.885 0.080 -0.194 0.343 -0.033
-0.665 0.490 5.190 0.612 0.019 -1.625 -0.311 -0.007
1.197 -0.885 0.612 5.421 0.268 -0.310 -1.697 -0.130
-0.109 0.080 0.019 0.268 5.580 -0.007 -0.131 -1.798
0.285 -0.194 -1.625 -0.310 -0.007 0.532 0.135 0.002
-0.506 0.343 -0.311 -1.697 -0.131 0.135 0.553 0.055
0.049 -0.033 -0.007 -0.130 -1.798 0.002 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
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -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 1166.04602 2143.06767 1310.22609 -7.96167 -201.71859 -235.13750
Hartree 1735.22511 2740.41504 2061.60835 -24.90336 -178.34526 -195.09268
E(xc) -215.73531 -215.45156 -215.61396 0.24260 -0.01409 -0.00515
Local -3459.29816 -5451.95317 -3945.75696 33.30728 382.46689 428.24122
n-local -87.98127 -93.87303 -95.53751 -2.00096 -1.56024 -1.84960
augment 13.59532 15.36472 15.70785 0.47223 0.20828 0.44910
Kinetic 844.14686 858.28647 865.31438 0.78381 -1.13078 3.38204
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0572674 -3.1997143 -3.1076142 -0.0600785 -0.0938017 -0.0125654
in kB -0.4081904 -0.4272091 -0.4149124 -0.0080214 -0.0125239 -0.0016777
external PRESSURE = -0.4167706 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.310E+02 0.488E+02 0.106E+02 0.321E+02 -.510E+02 -.785E-01 -.106E+01 0.221E+01 -.714E-03 -.714E-02 -.173E-02
0.159E+02 -.495E+01 0.142E+03 -.166E+02 0.264E+01 -.140E+03 0.730E+00 0.239E+01 -.225E+01 0.865E-02 0.295E-02 -.137E-02
-.639E+02 -.185E+03 0.889E+02 0.641E+02 0.185E+03 -.890E+02 -.171E+00 -.432E+00 0.147E+00 0.774E-02 -.194E-02 0.589E-02
0.868E+02 0.213E+03 -.705E+02 -.887E+02 -.218E+03 0.742E+02 0.195E+01 0.508E+01 -.369E+01 -.828E-02 0.322E-02 -.585E-02
-.233E+03 0.642E+02 0.238E+02 0.239E+03 -.663E+02 -.262E+02 -.593E+01 0.201E+01 0.239E+01 0.775E-02 0.765E-02 -.343E-02
0.221E+03 -.957E+02 -.349E+02 -.227E+03 0.976E+02 0.342E+02 0.627E+01 -.191E+01 0.750E+00 -.380E-02 -.403E-02 -.287E-02
0.172E+02 0.188E+02 0.812E+02 -.187E+02 -.212E+02 -.860E+02 0.155E+01 0.245E+01 0.477E+01 0.835E-03 -.141E-02 -.149E-02
-.130E+02 -.495E+02 0.625E+02 0.136E+02 0.523E+02 -.674E+02 -.573E+00 -.281E+01 0.489E+01 0.185E-02 0.630E-03 0.136E-02
-.288E+02 -.624E+02 -.314E+02 0.305E+02 0.652E+02 0.361E+02 -.166E+01 -.278E+01 -.471E+01 0.896E-03 -.106E-02 0.142E-02
-.355E+02 0.750E+02 -.168E+02 0.397E+02 -.786E+02 0.176E+02 -.417E+01 0.362E+01 -.805E+00 -.133E-02 -.185E-02 -.990E-03
0.366E+02 0.194E+02 -.700E+02 -.384E+02 -.176E+02 0.750E+02 0.174E+01 -.180E+01 -.500E+01 -.135E-02 0.659E-03 -.402E-03
0.613E+02 0.591E+02 0.230E+02 -.655E+02 -.618E+02 -.255E+02 0.425E+01 0.272E+01 0.251E+01 -.233E-02 0.116E-02 -.486E-04
-.423E+02 0.735E+02 -.656E+01 0.428E+02 -.790E+02 0.715E+01 -.578E+00 0.550E+01 -.599E+00 0.347E-02 0.109E-02 0.508E-03
-.477E+02 -.291E+01 0.653E+02 0.481E+02 0.418E+01 -.707E+02 -.461E+00 -.127E+01 0.541E+01 0.769E-03 0.244E-03 0.271E-03
-.798E+02 -.217E+02 -.316E+02 0.840E+02 0.243E+02 0.344E+02 -.424E+01 -.253E+01 -.275E+01 0.330E-03 0.307E-02 -.242E-02
0.759E+02 0.345E+02 -.113E+02 -.793E+02 -.389E+02 0.114E+02 0.339E+01 0.439E+01 -.162E+00 -.137E-02 -.127E-02 0.654E-03
0.447E+02 -.535E+02 -.545E+02 -.462E+02 0.571E+02 0.586E+02 0.151E+01 -.356E+01 -.413E+01 -.207E-03 0.111E-02 -.417E-03
0.459E+02 -.478E+02 0.491E+02 -.466E+02 0.504E+02 -.540E+02 0.713E+00 -.260E+01 0.487E+01 -.400E-03 -.194E-02 -.203E-02
0.742E+02 0.144E+03 0.206E+03 -.764E+02 -.143E+03 -.240E+03 0.217E+01 -.133E+01 0.340E+02 -.428E-02 -.121E-01 -.238E-01
-.142E+03 -.208E+02 -.209E+03 0.137E+03 0.297E+02 0.243E+03 0.499E+01 -.892E+01 -.332E+02 0.304E-01 -.241E-01 0.742E-02
0.239E+02 -.118E+03 -.229E+03 -.511E+01 0.124E+03 0.259E+03 -.188E+02 -.556E+01 -.296E+02 -.575E-02 -.343E-01 0.178E-02
-----------------------------------------------------------------------------------------------
0.739E+01 0.845E+01 0.250E+02 0.711E-13 -.568E-13 0.000E+00 -.743E+01 -.839E+01 -.250E+02 0.329E-01 -.693E-01 -.275E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24665 10.42887 10.28013 -0.038840 -0.029989 0.001847
6.44866 11.39012 8.70255 0.034473 0.086209 -0.065488
6.94654 12.63609 8.64755 -0.034317 -0.079432 -0.010147
5.15923 7.94174 10.61509 0.012153 0.013371 0.006751
8.88344 9.79009 10.54071 -0.028971 -0.014985 -0.006649
3.96046 11.56000 11.19262 0.006512 -0.006584 0.017314
6.14583 10.91276 7.76282 -0.000766 0.002826 0.002414
7.05820 13.18104 7.70479 -0.007877 -0.002430 0.001116
7.26594 13.16881 9.54758 0.016191 0.024162 0.029496
5.98698 7.23051 10.77309 -0.002430 0.010658 0.003547
4.81773 8.30697 11.59828 -0.003325 -0.010365 0.006187
4.32865 7.41157 10.12518 0.011798 0.004598 0.005632
8.99210 8.69856 10.65823 -0.016916 0.013859 -0.007646
8.96225 10.04102 9.46859 0.005080 0.003520 0.014814
9.70826 10.28332 11.07575 0.006022 0.001744 0.006693
3.29282 10.68156 11.22342 0.006416 0.007683 -0.008512
3.66685 12.25173 11.99550 0.001533 -0.003128 -0.003548
3.82678 12.06977 10.22282 0.007376 0.006470 0.000519
5.57202 9.01082 9.76357 -0.003279 -0.007347 0.004997
7.65387 10.23563 11.10840 0.063058 -0.018796 0.002775
5.31853 11.18437 11.41431 -0.033891 -0.002045 -0.002112
-----------------------------------------------------------------------------------
total drift: -0.001326 -0.002946 -0.002722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5387921646 eV
energy without entropy= -116.5506930222 energy(sigma->0) = -116.54275912
d Force = 0.1407798E-03[-0.154E-04, 0.297E-03] d Energy = 0.1567950E-03-0.160E-04
d Force =-0.3372145E-01[-0.297E-01,-0.378E-01] d Ewald =-0.3372119E-01-0.258E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1856328E-03 (-0.5665147E-02)
number of electron 53.9999954 magnetization 0.0000000
augmentation part 2.4838822 magnetization -0.0000000
free energy = -0.116538979510E+03 energy without entropy= -0.116550904470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5390659E-04 (-0.8991257E-04)
number of electron 53.9999954 magnetization 0.0000000
augmentation part 2.4838765 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
1.3464
free energy = -0.116539033417E+03 energy without entropy= -0.116550954319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9041796E-06 (-0.3813963E-05)
number of electron 53.9999954 magnetization 0.0000000
augmentation part 2.4838765 magnetization 0.0000000
free energy = -0.116539034321E+03 energy without entropy= -0.116550954579E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7733 2 -58.4112 3 -58.8324 4 -59.5766 5 -59.5321
6 -59.5325 7 -41.8764 8 -42.0460 9 -42.0145 10 -41.8373
11 -41.8853 12 -41.8584 13 -41.7772 14 -41.8194 15 -41.7818
16 -41.7969 17 -41.8022 18 -41.8058 19 -80.3227 20 -80.2527
21 -80.2469
E-fermi : -6.0531 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 -25.4518 1.00000
2 -24.8034 1.00000
3 -24.7602 1.00000
4 -18.7716 1.00000
5 -17.1397 1.00000
6 -16.7142 1.00000
7 -16.4239 1.00000
8 -14.1600 1.00000
9 -12.9119 1.00000
10 -11.8537 1.00000
11 -11.5732 1.00000
12 -11.3734 1.00000
13 -10.8757 1.00000
14 -10.8136 1.00000
15 -10.6740 1.00000
16 -10.5008 1.00000
17 -10.4269 1.00000
18 -10.2293 1.00000
19 -9.6477 1.00000
20 -8.2814 1.00000
21 -7.7427 1.00000
22 -7.5248 1.00000
23 -6.9037 1.00000
24 -6.8044 1.00000
25 -6.7100 1.00002
26 -6.6017 1.00037
27 -6.2211 0.99962
28 -1.6177 -0.00000
29 -0.5478 0.00000
30 -0.1911 0.00000
31 -0.1537 0.00000
32 0.0417 0.00000
33 0.1025 0.00000
34 0.1037 0.00000
35 0.2339 0.00000
36 0.2950 0.00000
37 0.2994 0.00000
38 0.3567 0.00000
39 0.4593 0.00000
40 0.4629 0.00000
41 0.4660 0.00000
42 0.4765 0.00000
43 0.4991 0.00000
44 0.5140 0.00000
45 0.5542 0.00000
46 0.5935 0.00000
47 0.6417 0.00000
48 0.6659 0.00000
49 0.6961 0.00000
50 0.7141 0.00000
51 0.7474 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 -25.4518 1.00000
2 -24.8034 1.00000
3 -24.7602 1.00000
4 -18.7716 1.00000
5 -17.1397 1.00000
6 -16.7142 1.00000
7 -16.4239 1.00000
8 -14.1600 1.00000
9 -12.9119 1.00000
10 -11.8537 1.00000
11 -11.5732 1.00000
12 -11.3734 1.00000
13 -10.8757 1.00000
14 -10.8136 1.00000
15 -10.6740 1.00000
16 -10.5008 1.00000
17 -10.4269 1.00000
18 -10.2293 1.00000
19 -9.6477 1.00000
20 -8.2814 1.00000
21 -7.7427 1.00000
22 -7.5248 1.00000
23 -6.9037 1.00000
24 -6.8044 1.00000
25 -6.7100 1.00002
26 -6.6017 1.00037
27 -6.2211 0.99962
28 -1.6177 -0.00000
29 -0.5478 0.00000
30 -0.1911 0.00000
31 -0.1537 0.00000
32 0.0417 0.00000
33 0.1025 0.00000
34 0.1037 0.00000
35 0.2339 0.00000
36 0.2950 0.00000
37 0.2993 0.00000
38 0.3567 0.00000
39 0.4592 0.00000
40 0.4628 0.00000
41 0.4659 0.00000
42 0.4765 0.00000
43 0.4991 0.00000
44 0.5140 0.00000
45 0.5541 0.00000
46 0.5934 0.00000
47 0.6417 0.00000
48 0.6658 0.00000
49 0.6960 0.00000
50 0.7140 0.00000
51 0.7473 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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 38.251 -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
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 38.251 -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
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.597 -5.981 -0.672 1.197 -0.110 0.288 -0.506 0.049
-5.981 3.272 0.495 -0.885 0.081 -0.196 0.343 -0.034
-0.672 0.495 5.196 0.614 0.021 -1.627 -0.312 -0.008
1.197 -0.885 0.614 5.416 0.268 -0.311 -1.695 -0.131
-0.110 0.081 0.021 0.268 5.579 -0.008 -0.131 -1.798
0.288 -0.196 -1.627 -0.311 -0.008 0.533 0.136 0.002
-0.506 0.343 -0.312 -1.695 -0.131 0.136 0.553 0.055
0.049 -0.034 -0.008 -0.131 -1.798 0.002 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
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 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 1165.63244 2144.02377 1309.81451 -8.53319 -201.83910 -235.01791
Hartree 1734.87424 2740.89299 2061.53597 -25.42350 -178.51083 -195.04571
E(xc) -215.74604 -215.46213 -215.62535 0.24224 -0.01419 -0.00469
Local -3458.52821 -5453.29444 -3945.32612 34.41027 382.77201 428.09215
n-local -88.00984 -93.88301 -95.57684 -1.99848 -1.55116 -1.84755
augment 13.59715 15.36188 15.71146 0.47335 0.20691 0.44856
Kinetic 844.20994 858.28922 865.42672 0.79315 -1.15746 3.36984
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0261829 -3.1275816 -3.0955122 -0.0361513 -0.0938184 -0.0053173
in kB -0.4040401 -0.4175784 -0.4132966 -0.0048267 -0.0125261 -0.0007099
external PRESSURE = -0.4116384 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.311E+02 0.489E+02 0.106E+02 0.322E+02 -.511E+02 -.738E-01 -.104E+01 0.220E+01 -.146E-02 -.611E-02 -.918E-03
0.159E+02 -.476E+01 0.142E+03 -.166E+02 0.243E+01 -.140E+03 0.710E+00 0.236E+01 -.225E+01 0.237E-02 -.463E-02 0.363E-02
-.639E+02 -.185E+03 0.889E+02 0.641E+02 0.185E+03 -.891E+02 -.160E+00 -.419E+00 0.149E+00 0.570E-02 0.234E-02 0.587E-02
0.868E+02 0.213E+03 -.706E+02 -.887E+02 -.218E+03 0.743E+02 0.195E+01 0.509E+01 -.369E+01 -.499E-02 0.246E-02 -.454E-02
-.233E+03 0.644E+02 0.237E+02 0.239E+03 -.664E+02 -.261E+02 -.592E+01 0.202E+01 0.238E+01 0.400E-02 0.410E-02 -.168E-02
0.221E+03 -.957E+02 -.350E+02 -.227E+03 0.976E+02 0.342E+02 0.627E+01 -.191E+01 0.745E+00 -.122E-02 -.371E-02 -.214E-02
0.172E+02 0.188E+02 0.812E+02 -.188E+02 -.213E+02 -.859E+02 0.155E+01 0.246E+01 0.477E+01 0.185E-03 -.162E-02 -.336E-03
-.130E+02 -.495E+02 0.626E+02 0.135E+02 0.523E+02 -.675E+02 -.572E+00 -.281E+01 0.489E+01 0.103E-02 0.227E-03 0.127E-02
-.289E+02 -.624E+02 -.313E+02 0.306E+02 0.652E+02 0.360E+02 -.167E+01 -.278E+01 -.470E+01 0.644E-04 -.126E-02 0.126E-03
-.356E+02 0.750E+02 -.168E+02 0.398E+02 -.786E+02 0.176E+02 -.418E+01 0.361E+01 -.807E+00 -.117E-02 -.896E-03 -.855E-03
0.367E+02 0.194E+02 -.700E+02 -.384E+02 -.176E+02 0.751E+02 0.174E+01 -.180E+01 -.500E+01 -.644E-03 0.397E-03 -.748E-03
0.613E+02 0.592E+02 0.230E+02 -.655E+02 -.619E+02 -.255E+02 0.425E+01 0.273E+01 0.251E+01 -.107E-02 0.102E-02 -.621E-05
-.422E+02 0.735E+02 -.645E+01 0.427E+02 -.790E+02 0.704E+01 -.566E+00 0.551E+01 -.589E+00 0.187E-02 0.330E-03 0.407E-03
-.477E+02 -.298E+01 0.653E+02 0.482E+02 0.426E+01 -.707E+02 -.468E+00 -.127E+01 0.540E+01 0.164E-03 -.973E-04 0.852E-04
-.798E+02 -.216E+02 -.317E+02 0.840E+02 0.241E+02 0.344E+02 -.424E+01 -.252E+01 -.275E+01 -.872E-04 0.172E-02 -.151E-02
0.759E+02 0.345E+02 -.112E+02 -.793E+02 -.389E+02 0.113E+02 0.339E+01 0.440E+01 -.153E+00 -.580E-03 -.114E-02 0.343E-03
0.447E+02 -.534E+02 -.546E+02 -.462E+02 0.570E+02 0.587E+02 0.152E+01 -.355E+01 -.414E+01 0.359E-04 0.464E-03 -.293E-03
0.459E+02 -.478E+02 0.491E+02 -.466E+02 0.505E+02 -.540E+02 0.714E+00 -.261E+01 0.487E+01 -.127E-03 -.168E-02 -.115E-02
0.743E+02 0.144E+03 0.206E+03 -.765E+02 -.143E+03 -.240E+03 0.218E+01 -.132E+01 0.339E+02 -.382E-02 -.980E-02 -.155E-01
-.142E+03 -.211E+02 -.209E+03 0.137E+03 0.301E+02 0.242E+03 0.500E+01 -.898E+01 -.332E+02 0.296E-02 -.147E-01 0.286E-02
0.238E+02 -.119E+03 -.229E+03 -.492E+01 0.124E+03 0.259E+03 -.189E+02 -.559E+01 -.296E+02 0.672E-03 -.230E-01 0.206E-02
-----------------------------------------------------------------------------------------------
0.743E+01 0.848E+01 0.249E+02 0.000E+00 -.711E-13 0.568E-13 -.744E+01 -.842E+01 -.249E+02 0.387E-02 -.556E-01 -.130E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24621 10.42916 10.28011 -0.030475 -0.010344 -0.000257
6.44857 11.39112 8.70211 0.008509 0.029187 -0.057376
6.94575 12.63637 8.64640 -0.013397 -0.037724 -0.005934
5.16026 7.94170 10.61551 0.015513 0.014126 0.002686
8.88304 9.78901 10.54129 -0.030437 -0.011016 -0.015512
3.96038 11.56044 11.19304 0.005481 -0.002486 0.012678
6.14483 10.91285 7.76289 0.002166 0.007184 0.005313
7.05718 13.18076 7.70339 -0.008145 0.000231 -0.002376
7.26603 13.16979 9.54589 0.013996 0.022048 0.026825
5.98872 7.23199 10.77369 0.006742 -0.000251 0.006829
4.81789 8.30622 11.59809 -0.009012 -0.005541 0.020870
4.33110 7.41085 10.12493 0.000574 -0.004058 0.001171
8.98940 8.69719 10.65679 -0.016030 0.009830 -0.004545
8.96330 10.04123 9.46954 0.005055 0.003927 0.015528
9.70870 10.27985 11.07728 0.003013 0.001302 0.009311
3.29360 10.68156 11.22202 0.001409 0.002756 -0.008227
3.66593 12.25049 11.99693 0.000944 -0.001343 -0.001074
3.82655 12.07182 10.22413 0.006439 0.007445 -0.000830
5.57212 9.01103 9.76459 -0.003586 -0.000495 -0.008243
7.65374 10.23625 11.10814 0.063999 -0.018259 0.006030
5.31851 11.18566 11.41420 -0.022759 -0.006518 -0.002869
-----------------------------------------------------------------------------------
total drift: -0.002105 -0.002427 0.000198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5390343208 eV
energy without entropy= -116.5509545792 energy(sigma->0) = -116.54300774
d Force = 0.2242452E-03[ 0.168E-03, 0.280E-03] d Energy = 0.2421562E-03-0.179E-04
d Force =-0.1309421E+00[-0.129E+00,-0.133E+00] d Ewald =-0.1309423E+00 0.199E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000242 1 .order -0.000224 -0.000280 -0.000168
(g-gl).g = 0.182E-02 g.g = 0.163E-02 gl.gl = 0.121E-02
g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho =-0.369E-04
gamma = 1.51196
trial = 0.17781
opt step = 0.44571 (harmonic = 0.44571) maximal distance =0.00613410
next E = -116.539143 (d E = -0.00035)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4250545E-05 (-0.1296413E-01)
number of electron 53.9999956 magnetization 0.0000000
augmentation part 2.4845891 magnetization 0.0000000
free energy = -0.116539037667E+03 energy without entropy= -0.116550994891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1347249E-03 (-0.2104528E-03)
number of electron 53.9999956 magnetization 0.0000000
augmentation part 2.4846130 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
1.3073
free energy = -0.116539172392E+03 energy without entropy= -0.116551122639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3036009E-05 (-0.7797210E-05)
number of electron 53.9999956 magnetization 0.0000000
augmentation part 2.4846130 magnetization 0.0000000
free energy = -0.116539169356E+03 energy without entropy= -0.116551118881E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4096 3 -58.8281 4 -59.5759 5 -59.5318
6 -59.5312 7 -41.8721 8 -42.0451 9 -42.0087 10 -41.8443
11 -41.8927 12 -41.8637 13 -41.7799 14 -41.8162 15 -41.7815
16 -41.7986 17 -41.8030 18 -41.8041 19 -80.3277 20 -80.2508
21 -80.2463
E-fermi : -6.0543 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 -25.4549 1.00000
2 -24.8086 1.00000
3 -24.7612 1.00000
4 -18.7755 1.00000
5 -17.1417 1.00000
6 -16.7192 1.00000
7 -16.4237 1.00000
8 -14.1559 1.00000
9 -12.9130 1.00000
10 -11.8590 1.00000
11 -11.5738 1.00000
12 -11.3721 1.00000
13 -10.8792 1.00000
14 -10.8177 1.00000
15 -10.6744 1.00000
16 -10.5029 1.00000
17 -10.4311 1.00000
18 -10.2300 1.00000
19 -9.6520 1.00000
20 -8.2760 1.00000
21 -7.7434 1.00000
22 -7.5253 1.00000
23 -6.9060 1.00000
24 -6.8018 1.00000
25 -6.7093 1.00002
26 -6.5989 1.00040
27 -6.2222 0.99958
28 -1.6094 -0.00000
29 -0.5475 0.00000
30 -0.1904 0.00000
31 -0.1528 0.00000
32 0.0416 0.00000
33 0.1027 0.00000
34 0.1031 0.00000
35 0.2341 0.00000
36 0.2937 0.00000
37 0.2968 0.00000
38 0.3567 0.00000
39 0.4572 0.00000
40 0.4615 0.00000
41 0.4658 0.00000
42 0.4754 0.00000
43 0.4993 0.00000
44 0.5128 0.00000
45 0.5512 0.00000
46 0.5905 0.00000
47 0.6391 0.00000
48 0.6634 0.00000
49 0.6946 0.00000
50 0.7134 0.00000
51 0.7438 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 -25.4549 1.00000
2 -24.8086 1.00000
3 -24.7612 1.00000
4 -18.7755 1.00000
5 -17.1417 1.00000
6 -16.7192 1.00000
7 -16.4237 1.00000
8 -14.1559 1.00000
9 -12.9130 1.00000
10 -11.8590 1.00000
11 -11.5738 1.00000
12 -11.3721 1.00000
13 -10.8792 1.00000
14 -10.8177 1.00000
15 -10.6744 1.00000
16 -10.5029 1.00000
17 -10.4311 1.00000
18 -10.2300 1.00000
19 -9.6520 1.00000
20 -8.2760 1.00000
21 -7.7434 1.00000
22 -7.5253 1.00000
23 -6.9060 1.00000
24 -6.8018 1.00000
25 -6.7093 1.00002
26 -6.5989 1.00040
27 -6.2222 0.99958
28 -1.6094 -0.00000
29 -0.5475 0.00000
30 -0.1904 0.00000
31 -0.1528 0.00000
32 0.0415 0.00000
33 0.1027 0.00000
34 0.1031 0.00000
35 0.2341 0.00000
36 0.2937 0.00000
37 0.2968 0.00000
38 0.3567 0.00000
39 0.4572 0.00000
40 0.4614 0.00000
41 0.4657 0.00000
42 0.4753 0.00000
43 0.4992 0.00000
44 0.5127 0.00000
45 0.5511 0.00000
46 0.5905 0.00000
47 0.6390 0.00000
48 0.6634 0.00000
49 0.6946 0.00000
50 0.7133 0.00000
51 0.7437 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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 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 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 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
11.594 -5.980 -0.681 1.198 -0.112 0.291 -0.506 0.050
-5.980 3.272 0.500 -0.885 0.082 -0.198 0.343 -0.034
-0.681 0.500 5.204 0.618 0.024 -1.630 -0.313 -0.009
1.198 -0.885 0.618 5.407 0.269 -0.313 -1.692 -0.131
-0.112 0.082 0.024 0.269 5.576 -0.009 -0.131 -1.797
0.291 -0.198 -1.630 -0.313 -0.009 0.534 0.136 0.002
-0.506 0.343 -0.313 -1.692 -0.131 0.136 0.552 0.055
0.050 -0.034 -0.009 -0.131 -1.797 0.002 0.055 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 1165.00518 2145.46378 1309.19244 -9.39271 -202.02279 -234.83710
Hartree 1734.34594 2741.62981 2061.44657 -26.22406 -178.76411 -194.97314
E(xc) -215.76104 -215.47658 -215.64128 0.24171 -0.01430 -0.00398
Local -3457.36675 -5455.32564 -3944.69832 36.09096 383.23766 427.86108
n-local -88.05723 -93.89642 -95.63807 -1.99769 -1.53829 -1.84477
augment 13.59956 15.35760 15.71690 0.47508 0.20480 0.44753
Kinetic 844.30903 858.29899 865.60122 0.81146 -1.19488 3.34988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9811624 -3.0043346 -3.0763918 0.0047679 -0.0918887 -0.0005107
in kB -0.3980292 -0.4011231 -0.4107438 0.0006366 -0.0122685 -0.0000682
external PRESSURE = -0.4032987 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.313E+02 0.490E+02 0.105E+02 0.323E+02 -.511E+02 -.643E-01 -.995E+00 0.218E+01 -.307E-02 -.821E-02 -.507E-03
0.159E+02 -.448E+01 0.142E+03 -.166E+02 0.211E+01 -.140E+03 0.682E+00 0.232E+01 -.224E+01 0.343E-02 -.774E-02 0.611E-02
-.639E+02 -.185E+03 0.890E+02 0.640E+02 0.185E+03 -.891E+02 -.143E+00 -.402E+00 0.148E+00 0.894E-02 0.309E-02 0.102E-01
0.867E+02 0.214E+03 -.707E+02 -.886E+02 -.219E+03 0.744E+02 0.195E+01 0.510E+01 -.370E+01 -.944E-02 0.392E-02 -.644E-02
-.233E+03 0.646E+02 0.235E+02 0.239E+03 -.666E+02 -.259E+02 -.592E+01 0.203E+01 0.236E+01 0.408E-02 0.842E-02 -.239E-02
0.221E+03 -.956E+02 -.350E+02 -.227E+03 0.975E+02 0.343E+02 0.627E+01 -.190E+01 0.739E+00 -.107E-02 -.620E-02 -.332E-02
0.173E+02 0.189E+02 0.811E+02 -.188E+02 -.213E+02 -.858E+02 0.156E+01 0.246E+01 0.476E+01 0.193E-03 -.259E-02 -.417E-03
-.130E+02 -.494E+02 0.626E+02 0.135E+02 0.522E+02 -.675E+02 -.571E+00 -.280E+01 0.489E+01 0.161E-02 0.379E-03 0.189E-02
-.289E+02 -.624E+02 -.312E+02 0.306E+02 0.652E+02 0.360E+02 -.167E+01 -.278E+01 -.469E+01 0.703E-04 -.192E-02 0.531E-03
-.357E+02 0.750E+02 -.168E+02 0.399E+02 -.786E+02 0.177E+02 -.420E+01 0.361E+01 -.810E+00 -.205E-02 -.135E-02 -.125E-02
0.368E+02 0.194E+02 -.701E+02 -.385E+02 -.176E+02 0.751E+02 0.176E+01 -.180E+01 -.501E+01 -.124E-02 0.770E-03 -.119E-02
0.612E+02 0.593E+02 0.231E+02 -.655E+02 -.620E+02 -.257E+02 0.425E+01 0.274E+01 0.253E+01 -.179E-02 0.168E-02 0.882E-04
-.420E+02 0.736E+02 -.629E+01 0.425E+02 -.791E+02 0.686E+01 -.549E+00 0.552E+01 -.573E+00 0.253E-02 0.484E-03 0.634E-03
-.478E+02 -.309E+01 0.653E+02 0.483E+02 0.438E+01 -.706E+02 -.479E+00 -.128E+01 0.540E+01 -.499E-04 0.222E-03 0.709E-05
-.798E+02 -.213E+02 -.318E+02 0.841E+02 0.238E+02 0.345E+02 -.425E+01 -.250E+01 -.276E+01 -.377E-03 0.299E-02 -.223E-02
0.759E+02 0.346E+02 -.110E+02 -.793E+02 -.390E+02 0.112E+02 0.338E+01 0.441E+01 -.139E+00 -.690E-03 -.179E-02 0.467E-03
0.448E+02 -.533E+02 -.547E+02 -.463E+02 0.568E+02 0.588E+02 0.152E+01 -.354E+01 -.415E+01 0.223E-03 0.608E-03 -.474E-03
0.458E+02 -.480E+02 0.490E+02 -.466E+02 0.506E+02 -.539E+02 0.714E+00 -.262E+01 0.486E+01 -.604E-04 -.266E-02 -.166E-02
0.744E+02 0.144E+03 0.206E+03 -.766E+02 -.142E+03 -.240E+03 0.220E+01 -.131E+01 0.339E+02 -.768E-02 -.138E-01 -.249E-01
-.142E+03 -.215E+02 -.209E+03 0.137E+03 0.306E+02 0.242E+03 0.500E+01 -.907E+01 -.331E+02 0.363E-02 -.213E-01 0.576E-02
0.235E+02 -.119E+03 -.229E+03 -.464E+01 0.124E+03 0.258E+03 -.189E+02 -.565E+01 -.295E+02 0.711E-03 -.376E-01 0.357E-02
-----------------------------------------------------------------------------------------------
0.746E+01 0.855E+01 0.249E+02 0.284E-13 0.000E+00 0.114E-12 -.746E+01 -.847E+01 -.249E+02 -.210E-02 -.826E-01 -.156E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24553 10.42958 10.28010 -0.011313 0.021267 -0.003341
6.44843 11.39262 8.70144 -0.030267 -0.057148 -0.045254
6.94455 12.63678 8.64467 0.018982 0.027079 -0.001663
5.16181 7.94164 10.61615 0.019738 0.014705 -0.004288
8.88244 9.78739 10.54217 -0.033626 -0.005789 -0.029236
3.96025 11.56111 11.19367 0.003194 0.004003 0.006507
6.14333 10.91299 7.76300 0.006713 0.013776 0.010431
7.05563 13.18035 7.70129 -0.008691 0.003604 -0.006374
7.26616 13.17127 9.54335 0.010163 0.017965 0.022727
5.99134 7.23424 10.77461 0.019467 -0.015759 0.012004
4.81814 8.30508 11.59780 -0.017293 0.001310 0.042662
4.33478 7.40977 10.12455 -0.015701 -0.016585 -0.004643
8.98533 8.69511 10.65463 -0.014777 0.004158 0.000404
8.96488 10.04156 9.47097 0.004818 0.004723 0.016027
9.70936 10.27462 11.07958 -0.001592 0.000760 0.013707
3.29477 10.68155 11.21991 -0.005974 -0.004334 -0.007292
3.66456 12.24863 11.99909 0.000262 0.000999 0.002889
3.82620 12.07492 10.22611 0.005086 0.008609 -0.001974
5.57228 9.01135 9.76612 -0.004660 0.010392 -0.030082
7.65355 10.23718 11.10775 0.065449 -0.018441 0.010783
5.31848 11.18760 11.41403 -0.009978 -0.015294 -0.003994
-----------------------------------------------------------------------------------
total drift: -0.002580 -0.001644 -0.005771
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5391693560 eV
energy without entropy= -116.5511188810 energy(sigma->0) = -116.54315253
d Force = 0.1214130E-03[-0.108E-04, 0.254E-03] d Energy = 0.1350352E-03-0.136E-04
d Force =-0.1906672E+00[-0.187E+00,-0.195E+00] d Ewald =-0.1906679E+00 0.703E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1619141E-03 (-0.3505322E-02)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4848224 magnetization 0.0000000
free energy = -0.116539334306E+03 energy without entropy= -0.116551289895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3582849E-04 (-0.5698919E-04)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4848572 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
1.2801
free energy = -0.116539370135E+03 energy without entropy= -0.116551321222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8092911E-06 (-0.2374181E-05)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4848572 magnetization 0.0000000
free energy = -0.116539369325E+03 energy without entropy= -0.116551318635E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4088 3 -58.8293 4 -59.5779 5 -59.5289
6 -59.5311 7 -41.8790 8 -42.0443 9 -42.0075 10 -41.8450
11 -41.8927 12 -41.8638 13 -41.7779 14 -41.8180 15 -41.7743
16 -41.7985 17 -41.8031 18 -41.8022 19 -80.3316 20 -80.2482
21 -80.2481
E-fermi : -6.0538 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 -25.4576 1.00000
2 -24.8126 1.00000
3 -24.7645 1.00000
4 -18.7730 1.00000
5 -17.1411 1.00000
6 -16.7198 1.00000
7 -16.4217 1.00000
8 -14.1572 1.00000
9 -12.9151 1.00000
10 -11.8616 1.00000
11 -11.5756 1.00000
12 -11.3717 1.00000
13 -10.8803 1.00000
14 -10.8193 1.00000
15 -10.6739 1.00000
16 -10.5038 1.00000
17 -10.4326 1.00000
18 -10.2302 1.00000
19 -9.6529 1.00000
20 -8.2755 1.00000
21 -7.7436 1.00000
22 -7.5242 1.00000
23 -6.9039 1.00000
24 -6.8010 1.00000
25 -6.7084 1.00002
26 -6.5985 1.00040
27 -6.2217 0.99958
28 -1.6104 -0.00000
29 -0.5465 0.00000
30 -0.1883 0.00000
31 -0.1502 0.00000
32 0.0425 0.00000
33 0.1037 0.00000
34 0.1044 0.00000
35 0.2360 0.00000
36 0.2926 0.00000
37 0.2944 0.00000
38 0.3583 0.00000
39 0.4565 0.00000
40 0.4603 0.00000
41 0.4660 0.00000
42 0.4757 0.00000
43 0.5001 0.00000
44 0.5133 0.00000
45 0.5485 0.00000
46 0.5876 0.00000
47 0.6391 0.00000
48 0.6625 0.00000
49 0.6935 0.00000
50 0.7123 0.00000
51 0.7410 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 -25.4576 1.00000
2 -24.8126 1.00000
3 -24.7645 1.00000
4 -18.7730 1.00000
5 -17.1411 1.00000
6 -16.7198 1.00000
7 -16.4217 1.00000
8 -14.1572 1.00000
9 -12.9151 1.00000
10 -11.8616 1.00000
11 -11.5756 1.00000
12 -11.3717 1.00000
13 -10.8803 1.00000
14 -10.8193 1.00000
15 -10.6739 1.00000
16 -10.5038 1.00000
17 -10.4326 1.00000
18 -10.2302 1.00000
19 -9.6529 1.00000
20 -8.2755 1.00000
21 -7.7436 1.00000
22 -7.5242 1.00000
23 -6.9039 1.00000
24 -6.8010 1.00000
25 -6.7084 1.00002
26 -6.5985 1.00040
27 -6.2217 0.99958
28 -1.6104 -0.00000
29 -0.5465 0.00000
30 -0.1882 0.00000
31 -0.1502 0.00000
32 0.0425 0.00000
33 0.1037 0.00000
34 0.1044 0.00000
35 0.2360 0.00000
36 0.2926 0.00000
37 0.2944 0.00000
38 0.3583 0.00000
39 0.4565 0.00000
40 0.4603 0.00000
41 0.4659 0.00000
42 0.4757 0.00000
43 0.5001 0.00000
44 0.5133 0.00000
45 0.5485 0.00000
46 0.5876 0.00000
47 0.6391 0.00000
48 0.6624 0.00000
49 0.6935 0.00000
50 0.7123 0.00000
51 0.7410 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 -0.001 -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
11.583 -5.973 -0.685 1.195 -0.121 0.292 -0.504 0.053
-5.973 3.268 0.502 -0.883 0.088 -0.198 0.342 -0.036
-0.685 0.502 5.205 0.621 0.025 -1.631 -0.314 -0.009
1.195 -0.883 0.621 5.400 0.264 -0.314 -1.690 -0.129
-0.121 0.088 0.025 0.264 5.568 -0.009 -0.130 -1.794
0.292 -0.198 -1.631 -0.314 -0.009 0.535 0.137 0.002
-0.504 0.342 -0.314 -1.690 -0.130 0.137 0.551 0.055
0.053 -0.036 -0.009 -0.129 -1.794 0.002 0.055 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 1164.49609 2145.80025 1309.18012 -10.10895 -201.99355 -234.92099
Hartree 1733.95910 2741.76798 2061.43520 -26.69297 -178.83177 -194.91175
E(xc) -215.76219 -215.47863 -215.64334 0.24103 -0.01437 -0.00348
Local -3456.47763 -5455.77429 -3944.67141 37.23576 383.29351 427.86253
n-local -88.08887 -93.89941 -95.65608 -1.99828 -1.52842 -1.85249
augment 13.60314 15.35714 15.71828 0.47718 0.20371 0.44838
Kinetic 844.33734 858.27582 865.61608 0.83453 -1.21714 3.35169
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9888815 -3.0069890 -3.0770042 -0.0117171 -0.0880345 -0.0261139
in kB -0.3990598 -0.4014775 -0.4108255 -0.0015644 -0.0117539 -0.0034866
external PRESSURE = -0.4037876 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.489E+02 0.106E+02 0.324E+02 -.511E+02 -.179E-01 -.982E+00 0.220E+01 -.240E-02 -.379E-02 0.969E-03
0.159E+02 -.449E+01 0.142E+03 -.166E+02 0.213E+01 -.140E+03 0.682E+00 0.233E+01 -.222E+01 0.986E-03 -.285E-02 0.701E-02
-.638E+02 -.185E+03 0.889E+02 0.640E+02 0.185E+03 -.891E+02 -.145E+00 -.410E+00 0.149E+00 0.111E-02 -.365E-02 0.727E-02
0.866E+02 0.214E+03 -.707E+02 -.885E+02 -.219E+03 0.744E+02 0.195E+01 0.511E+01 -.370E+01 -.583E-02 0.215E-02 -.294E-02
-.233E+03 0.647E+02 0.236E+02 0.239E+03 -.668E+02 -.260E+02 -.590E+01 0.204E+01 0.237E+01 -.561E-03 0.481E-02 0.251E-03
0.221E+03 -.956E+02 -.351E+02 -.227E+03 0.975E+02 0.343E+02 0.627E+01 -.190E+01 0.732E+00 0.933E-03 -.439E-02 -.189E-02
0.173E+02 0.189E+02 0.811E+02 -.189E+02 -.214E+02 -.859E+02 0.157E+01 0.247E+01 0.477E+01 -.332E-03 -.170E-02 -.177E-03
-.129E+02 -.494E+02 0.627E+02 0.135E+02 0.522E+02 -.676E+02 -.569E+00 -.280E+01 0.490E+01 0.610E-03 0.300E-03 0.343E-03
-.289E+02 -.624E+02 -.312E+02 0.306E+02 0.652E+02 0.359E+02 -.168E+01 -.278E+01 -.469E+01 -.360E-03 -.113E-02 0.940E-03
-.358E+02 0.750E+02 -.169E+02 0.400E+02 -.786E+02 0.177E+02 -.420E+01 0.361E+01 -.812E+00 -.170E-02 -.472E-03 -.816E-03
0.368E+02 0.194E+02 -.700E+02 -.386E+02 -.176E+02 0.751E+02 0.176E+01 -.179E+01 -.501E+01 -.545E-03 0.463E-03 -.121E-02
0.611E+02 0.593E+02 0.231E+02 -.654E+02 -.621E+02 -.257E+02 0.425E+01 0.275E+01 0.253E+01 -.619E-03 0.119E-02 0.217E-03
-.419E+02 0.737E+02 -.622E+01 0.425E+02 -.792E+02 0.679E+01 -.541E+00 0.552E+01 -.567E+00 0.794E-03 0.496E-04 0.597E-03
-.479E+02 -.316E+01 0.652E+02 0.484E+02 0.446E+01 -.706E+02 -.487E+00 -.129E+01 0.540E+01 -.766E-03 0.259E-03 -.425E-03
-.798E+02 -.212E+02 -.318E+02 0.840E+02 0.237E+02 0.346E+02 -.424E+01 -.249E+01 -.276E+01 -.776E-03 0.162E-02 -.105E-02
0.759E+02 0.346E+02 -.109E+02 -.792E+02 -.390E+02 0.111E+02 0.338E+01 0.441E+01 -.131E+00 0.128E-03 -.779E-03 0.244E-03
0.448E+02 -.532E+02 -.547E+02 -.464E+02 0.567E+02 0.589E+02 0.153E+01 -.354E+01 -.415E+01 0.398E-03 -.212E-04 -.466E-03
0.458E+02 -.480E+02 0.489E+02 -.465E+02 0.507E+02 -.538E+02 0.715E+00 -.262E+01 0.486E+01 0.205E-03 -.188E-02 -.647E-03
0.745E+02 0.144E+03 0.206E+03 -.767E+02 -.142E+03 -.240E+03 0.221E+01 -.132E+01 0.339E+02 -.299E-02 -.627E-02 -.635E-02
-.141E+03 -.218E+02 -.209E+03 0.136E+03 0.310E+02 0.242E+03 0.503E+01 -.912E+01 -.331E+02 -.239E-01 -.550E-02 -.110E-02
0.234E+02 -.119E+03 -.229E+03 -.445E+01 0.125E+03 0.258E+03 -.189E+02 -.567E+01 -.295E+02 0.166E-02 -.157E-01 0.235E-02
-----------------------------------------------------------------------------------------------
0.741E+01 0.853E+01 0.248E+02 0.284E-13 0.142E-13 0.568E-13 -.738E+01 -.849E+01 -.248E+02 -.339E-01 -.373E-01 0.311E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24506 10.43004 10.28005 0.017129 0.027003 0.000312
6.44802 11.39275 8.70059 -0.018881 -0.033077 -0.009325
6.94414 12.63730 8.64376 0.014488 0.010739 0.006871
5.16283 7.94177 10.61643 0.009926 0.008647 -0.000037
8.88176 9.78649 10.54229 -0.003648 -0.001140 -0.017375
3.96023 11.56150 11.19406 -0.003405 0.004521 -0.002498
6.14263 10.91321 7.76317 0.000580 0.004105 -0.012715
7.05474 13.18018 7.70014 -0.007448 0.008113 -0.010519
7.26635 13.17223 9.54229 0.005994 0.011347 0.014534
5.99290 7.23522 10.77521 0.022487 -0.018120 0.012631
4.81807 8.30451 11.59813 -0.015515 0.001690 0.038831
4.33651 7.40903 10.12430 -0.013574 -0.016532 -0.002495
8.98307 8.69409 10.65352 -0.012716 -0.002192 0.000004
8.96574 10.04178 9.47189 0.004204 0.007070 0.003591
9.70968 10.27193 11.08092 -0.012295 -0.007796 0.005433
3.29531 10.68150 11.21875 -0.008086 -0.004838 -0.007061
3.66385 12.24768 12.00023 -0.000196 0.002751 0.005946
3.82608 12.07661 10.22710 0.004644 0.007856 -0.000254
5.57230 9.01164 9.76658 -0.004720 0.012721 -0.030355
7.65418 10.23746 11.10767 0.020282 -0.006775 0.006440
5.31835 11.18843 11.41390 0.000752 -0.016094 -0.001958
-----------------------------------------------------------------------------------
total drift: -0.001207 0.001377 -0.000398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5393693253 eV
energy without entropy= -116.5513186352 energy(sigma->0) = -116.54335243
d Force = 0.1899136E-03[ 0.134E-03, 0.246E-03] d Energy = 0.1999693E-03-0.101E-04
d Force = 0.1849536E+00[ 0.186E+00, 0.184E+00] d Ewald = 0.1849534E+00 0.161E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000200 1 .order -0.000190 -0.000246 -0.000134
(g-gl).g = 0.972E-03 g.g = 0.109E-02 gl.gl = 0.163E-02
g(Force) = 0.109E-02 g(Stress)= 0.000E+00 ortho =-0.405E-04
gamma = 0.59582
trial = 0.23139
opt step = 0.50611 (harmonic = 0.50611) maximal distance =0.00376673
next E = -116.539439 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2713937E-04 (-0.4988166E-02)
number of electron 53.9999958 magnetization 0.0000000
augmentation part 2.4850581 magnetization 0.0000000
free energy = -0.116539397274E+03 energy without entropy= -0.116551351658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5300988E-04 (-0.8143421E-04)
number of electron 53.9999958 magnetization 0.0000000
augmentation part 2.4851292 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
1.2728
free energy = -0.116539450284E+03 energy without entropy= -0.116551399896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3134523E-05 (-0.2901435E-05)
number of electron 53.9999958 magnetization 0.0000000
augmentation part 2.4851292 magnetization 0.0000000
free energy = -0.116539447149E+03 energy without entropy= -0.116551395054E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4094 3 -58.8302 4 -59.5794 5 -59.5253
6 -59.5322 7 -41.8881 8 -42.0461 9 -42.0055 10 -41.8472
11 -41.8925 12 -41.8626 13 -41.7761 14 -41.8179 15 -41.7642
16 -41.7992 17 -41.8052 18 -41.8012 19 -80.3358 20 -80.2464
21 -80.2513
E-fermi : -6.0536 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 -25.4612 1.00000
2 -24.8173 1.00000
3 -24.7692 1.00000
4 -18.7710 1.00000
5 -17.1406 1.00000
6 -16.7203 1.00000
7 -16.4199 1.00000
8 -14.1590 1.00000
9 -12.9179 1.00000
10 -11.8647 1.00000
11 -11.5782 1.00000
12 -11.3717 1.00000
13 -10.8818 1.00000
14 -10.8209 1.00000
15 -10.6737 1.00000
16 -10.5046 1.00000
17 -10.4347 1.00000
18 -10.2310 1.00000
19 -9.6545 1.00000
20 -8.2753 1.00000
21 -7.7438 1.00000
22 -7.5234 1.00000
23 -6.9022 1.00000
24 -6.8004 1.00000
25 -6.7076 1.00002
26 -6.5986 1.00040
27 -6.2216 0.99958
28 -1.6120 -0.00000
29 -0.5454 0.00000
30 -0.1847 0.00000
31 -0.1483 0.00000
32 0.0432 0.00000
33 0.1042 0.00000
34 0.1061 0.00000
35 0.2378 0.00000
36 0.2874 0.00000
37 0.2954 0.00000
38 0.3603 0.00000
39 0.4542 0.00000
40 0.4599 0.00000
41 0.4650 0.00000
42 0.4764 0.00000
43 0.4998 0.00000
44 0.5138 0.00000
45 0.5451 0.00000
46 0.5841 0.00000
47 0.6391 0.00000
48 0.6624 0.00000
49 0.6918 0.00000
50 0.7083 0.00000
51 0.7393 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 -25.4612 1.00000
2 -24.8173 1.00000
3 -24.7692 1.00000
4 -18.7710 1.00000
5 -17.1406 1.00000
6 -16.7203 1.00000
7 -16.4199 1.00000
8 -14.1590 1.00000
9 -12.9179 1.00000
10 -11.8647 1.00000
11 -11.5782 1.00000
12 -11.3717 1.00000
13 -10.8818 1.00000
14 -10.8209 1.00000
15 -10.6737 1.00000
16 -10.5046 1.00000
17 -10.4347 1.00000
18 -10.2310 1.00000
19 -9.6545 1.00000
20 -8.2753 1.00000
21 -7.7438 1.00000
22 -7.5234 1.00000
23 -6.9022 1.00000
24 -6.8004 1.00000
25 -6.7076 1.00002
26 -6.5986 1.00040
27 -6.2216 0.99958
28 -1.6120 -0.00000
29 -0.5454 0.00000
30 -0.1846 0.00000
31 -0.1483 0.00000
32 0.0432 0.00000
33 0.1042 0.00000
34 0.1061 0.00000
35 0.2378 0.00000
36 0.2873 0.00000
37 0.2954 0.00000
38 0.3603 0.00000
39 0.4542 0.00000
40 0.4599 0.00000
41 0.4650 0.00000
42 0.4764 0.00000
43 0.4997 0.00000
44 0.5138 0.00000
45 0.5451 0.00000
46 0.5841 0.00000
47 0.6391 0.00000
48 0.6624 0.00000
49 0.6918 0.00000
50 0.7083 0.00000
51 0.7393 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 -0.001 -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 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
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 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.570 -5.966 -0.687 1.191 -0.133 0.293 -0.502 0.058
-5.966 3.264 0.504 -0.880 0.095 -0.199 0.341 -0.039
-0.687 0.504 5.206 0.625 0.026 -1.631 -0.316 -0.010
1.191 -0.880 0.625 5.394 0.258 -0.315 -1.687 -0.127
-0.133 0.095 0.026 0.258 5.557 -0.010 -0.127 -1.790
0.293 -0.199 -1.631 -0.315 -0.010 0.535 0.137 0.003
-0.502 0.341 -0.316 -1.687 -0.127 0.137 0.550 0.054
0.058 -0.039 -0.010 -0.127 -1.790 0.003 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 1163.88997 2146.20044 1309.16415 -10.95890 -201.95845 -235.02005
Hartree 1733.49849 2741.94207 2061.43586 -27.26095 -178.91441 -194.83649
E(xc) -215.76280 -215.48018 -215.64498 0.24018 -0.01444 -0.00289
Local -3455.41910 -5456.32022 -3944.64945 38.60445 383.36223 427.85839
n-local -88.13036 -93.90232 -95.68063 -1.99825 -1.51744 -1.86449
augment 13.60719 15.35642 15.72008 0.47962 0.20233 0.44926
Kinetic 844.37471 858.24829 865.64077 0.86301 -1.24193 3.35281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9977556 -3.0113575 -3.0700400 -0.0308406 -0.0821130 -0.0634602
in kB -0.4002447 -0.4020607 -0.4098957 -0.0041177 -0.0109633 -0.0084729
external PRESSURE = -0.4040670 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.315E+02 0.488E+02 0.107E+02 0.325E+02 -.510E+02 0.339E-01 -.965E+00 0.222E+01 -.353E-02 -.210E-02 0.987E-03
0.158E+02 -.450E+01 0.142E+03 -.165E+02 0.216E+01 -.139E+03 0.682E+00 0.234E+01 -.220E+01 0.111E-02 -.276E-02 0.858E-02
-.638E+02 -.185E+03 0.888E+02 0.639E+02 0.185E+03 -.890E+02 -.144E+00 -.418E+00 0.148E+00 0.148E-02 -.397E-02 0.947E-02
0.865E+02 0.214E+03 -.708E+02 -.884E+02 -.219E+03 0.745E+02 0.194E+01 0.511E+01 -.370E+01 -.837E-02 0.279E-02 -.314E-02
-.233E+03 0.649E+02 0.236E+02 0.239E+03 -.670E+02 -.260E+02 -.588E+01 0.205E+01 0.238E+01 -.106E-02 0.745E-02 -.147E-03
0.221E+03 -.956E+02 -.351E+02 -.227E+03 0.975E+02 0.344E+02 0.627E+01 -.190E+01 0.725E+00 0.154E-02 -.462E-02 -.243E-02
0.174E+02 0.190E+02 0.811E+02 -.190E+02 -.214E+02 -.859E+02 0.157E+01 0.248E+01 0.478E+01 -.342E-03 -.169E-02 -.612E-04
-.129E+02 -.494E+02 0.627E+02 0.135E+02 0.522E+02 -.676E+02 -.566E+00 -.280E+01 0.491E+01 0.692E-03 0.333E-03 0.552E-03
-.290E+02 -.624E+02 -.312E+02 0.306E+02 0.652E+02 0.359E+02 -.168E+01 -.278E+01 -.468E+01 -.587E-03 -.140E-02 0.108E-02
-.358E+02 0.749E+02 -.169E+02 0.400E+02 -.785E+02 0.177E+02 -.421E+01 0.360E+01 -.814E+00 -.218E-02 -.588E-03 -.905E-03
0.369E+02 0.194E+02 -.700E+02 -.386E+02 -.177E+02 0.751E+02 0.177E+01 -.179E+01 -.501E+01 -.898E-03 0.701E-03 -.143E-02
0.611E+02 0.594E+02 0.232E+02 -.653E+02 -.622E+02 -.257E+02 0.424E+01 0.275E+01 0.253E+01 -.900E-03 0.152E-02 0.343E-03
-.419E+02 0.737E+02 -.613E+01 0.424E+02 -.793E+02 0.669E+01 -.532E+00 0.552E+01 -.560E+00 0.883E-03 0.120E-03 0.673E-03
-.480E+02 -.325E+01 0.652E+02 0.485E+02 0.455E+01 -.707E+02 -.498E+00 -.130E+01 0.540E+01 -.105E-02 0.705E-03 -.621E-03
-.798E+02 -.210E+02 -.319E+02 0.840E+02 0.235E+02 0.346E+02 -.424E+01 -.247E+01 -.276E+01 -.104E-02 0.223E-02 -.129E-02
0.759E+02 0.347E+02 -.108E+02 -.792E+02 -.391E+02 0.110E+02 0.338E+01 0.441E+01 -.122E+00 0.243E-03 -.696E-03 0.257E-03
0.449E+02 -.531E+02 -.548E+02 -.464E+02 0.566E+02 0.590E+02 0.153E+01 -.353E+01 -.416E+01 0.587E-03 0.386E-04 -.631E-03
0.458E+02 -.481E+02 0.489E+02 -.465E+02 0.508E+02 -.537E+02 0.715E+00 -.263E+01 0.485E+01 0.366E-03 -.211E-02 -.705E-03
0.746E+02 0.144E+03 0.206E+03 -.768E+02 -.142E+03 -.240E+03 0.223E+01 -.132E+01 0.339E+02 -.485E-02 -.598E-02 -.865E-02
-.141E+03 -.222E+02 -.209E+03 0.136E+03 0.314E+02 0.242E+03 0.506E+01 -.918E+01 -.331E+02 -.284E-01 -.462E-02 -.920E-03
0.232E+02 -.119E+03 -.229E+03 -.424E+01 0.125E+03 0.258E+03 -.189E+02 -.569E+01 -.295E+02 0.133E-02 -.183E-01 0.290E-02
-----------------------------------------------------------------------------------------------
0.732E+01 0.854E+01 0.247E+02 0.000E+00 -.853E-13 0.568E-13 -.728E+01 -.851E+01 -.247E+02 -.450E-01 -.330E-01 0.392E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24450 10.43059 10.27999 0.050247 0.032117 0.004020
6.44753 11.39291 8.69958 -0.005301 -0.004431 0.032279
6.94366 12.63791 8.64268 0.009176 -0.009390 0.014525
5.16404 7.94193 10.61677 -0.002357 0.000042 0.003932
8.88095 9.78542 10.54244 0.032610 0.004253 -0.002260
3.96019 11.56196 11.19453 -0.011657 0.005771 -0.012661
6.14180 10.91348 7.76337 -0.006814 -0.007647 -0.039824
7.05368 13.17998 7.69877 -0.005826 0.013687 -0.015122
7.26656 13.17337 9.54104 0.001538 0.004422 0.006213
5.99476 7.23638 10.77593 0.024980 -0.019759 0.013556
4.81799 8.30383 11.59852 -0.012861 0.002142 0.033947
4.33855 7.40815 10.12401 -0.010332 -0.015929 0.000968
8.98039 8.69287 10.65220 -0.010463 -0.009168 -0.000006
8.96677 10.04205 9.47297 0.003444 0.010139 -0.011693
9.71006 10.26875 11.08251 -0.024883 -0.017606 -0.003658
3.29594 10.68144 11.21737 -0.010302 -0.004773 -0.006087
3.66302 12.24655 12.00159 -0.000299 0.004700 0.009560
3.82594 12.07862 10.22828 0.004284 0.006890 0.002536
5.57233 9.01197 9.76712 -0.004549 0.016760 -0.034140
7.65493 10.23779 11.10757 -0.033177 0.007798 0.002587
5.31820 11.18941 11.41374 0.012540 -0.020019 0.001327
-----------------------------------------------------------------------------------
total drift: -0.001491 0.000994 -0.004368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5394471493 eV
energy without entropy= -116.5513950537 energy(sigma->0) = -116.54342978
d Force = 0.7678205E-04[-0.509E-05, 0.159E-03] d Energy = 0.7782402E-04-0.104E-05
d Force = 0.2219049E+00[ 0.223E+00, 0.221E+00] d Ewald = 0.2219046E+00 0.253E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1806853E-03 (-0.2302571E-02)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4848409 magnetization 0.0000000
free energy = -0.116539630969E+03 energy without entropy= -0.116551577472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1782405E-04 (-0.3104101E-04)
number of electron 53.9999957 magnetization -0.0000000
augmentation part 2.4847890 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6986
1.6986
free energy = -0.116539648793E+03 energy without entropy= -0.116551594692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2898104E-05 (-0.2270617E-05)
number of electron 53.9999957 magnetization -0.0000000
augmentation part 2.4847890 magnetization 0.0000000
free energy = -0.116539651691E+03 energy without entropy= -0.116551596128E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4109 3 -58.8329 4 -59.5823 5 -59.5245
6 -59.5336 7 -41.8873 8 -42.0423 9 -42.0064 10 -41.8436
11 -41.8888 12 -41.8612 13 -41.7736 14 -41.8194 15 -41.7659
16 -41.7996 17 -41.8052 18 -41.8032 19 -80.3352 20 -80.2465
21 -80.2514
E-fermi : -6.0538 XC(G=0): -0.2607 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4600 1.00000
2 -24.8152 1.00000
3 -24.7688 1.00000
4 -18.7699 1.00000
5 -17.1406 1.00000
6 -16.7188 1.00000
7 -16.4209 1.00000
8 -14.1587 1.00000
9 -12.9172 1.00000
10 -11.8634 1.00000
11 -11.5781 1.00000
12 -11.3710 1.00000
13 -10.8804 1.00000
14 -10.8198 1.00000
15 -10.6740 1.00000
16 -10.5035 1.00000
17 -10.4338 1.00000
18 -10.2313 1.00000
19 -9.6539 1.00000
20 -8.2766 1.00000
21 -7.7443 1.00000
22 -7.5239 1.00000
23 -6.9018 1.00000
24 -6.8012 1.00000
25 -6.7075 1.00002
26 -6.5993 1.00040
27 -6.2218 0.99958
28 -1.6140 -0.00000
29 -0.5446 0.00000
30 -0.1820 0.00000
31 -0.1468 0.00000
32 0.0445 0.00000
33 0.1039 0.00000
34 0.1073 0.00000
35 0.2395 0.00000
36 0.2848 0.00000
37 0.2970 0.00000
38 0.3615 0.00000
39 0.4531 0.00000
40 0.4623 0.00000
41 0.4653 0.00000
42 0.4781 0.00000
43 0.4996 0.00000
44 0.5159 0.00000
45 0.5449 0.00000
46 0.5848 0.00000
47 0.6419 0.00000
48 0.6641 0.00000
49 0.6907 0.00000
50 0.7060 0.00000
51 0.7393 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 -25.4600 1.00000
2 -24.8152 1.00000
3 -24.7688 1.00000
4 -18.7699 1.00000
5 -17.1406 1.00000
6 -16.7188 1.00000
7 -16.4209 1.00000
8 -14.1587 1.00000
9 -12.9172 1.00000
10 -11.8634 1.00000
11 -11.5781 1.00000
12 -11.3710 1.00000
13 -10.8804 1.00000
14 -10.8198 1.00000
15 -10.6740 1.00000
16 -10.5035 1.00000
17 -10.4338 1.00000
18 -10.2313 1.00000
19 -9.6539 1.00000
20 -8.2766 1.00000
21 -7.7443 1.00000
22 -7.5239 1.00000
23 -6.9018 1.00000
24 -6.8012 1.00000
25 -6.7075 1.00002
26 -6.5993 1.00040
27 -6.2218 0.99958
28 -1.6140 -0.00000
29 -0.5446 0.00000
30 -0.1820 0.00000
31 -0.1468 0.00000
32 0.0445 0.00000
33 0.1039 0.00000
34 0.1073 0.00000
35 0.2395 0.00000
36 0.2848 0.00000
37 0.2970 0.00000
38 0.3616 0.00000
39 0.4531 0.00000
40 0.4623 0.00000
41 0.4653 0.00000
42 0.4781 0.00000
43 0.4996 0.00000
44 0.5159 0.00000
45 0.5450 0.00000
46 0.5848 0.00000
47 0.6419 0.00000
48 0.6641 0.00000
49 0.6908 0.00000
50 0.7060 0.00000
51 0.7393 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 -0.001
27.406 38.252 -0.006 0.011 -0.001 -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 -0.001 -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 0.022 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 0.022 -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 -0.001 -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 0.022 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
11.565 -5.962 -0.684 1.192 -0.132 0.292 -0.503 0.058
-5.962 3.262 0.501 -0.882 0.094 -0.198 0.341 -0.039
-0.684 0.501 5.201 0.623 0.023 -1.629 -0.315 -0.009
1.192 -0.882 0.623 5.394 0.257 -0.314 -1.687 -0.127
-0.132 0.094 0.023 0.257 5.556 -0.009 -0.127 -1.789
0.292 -0.198 -1.629 -0.314 -0.009 0.534 0.137 0.002
-0.503 0.341 -0.315 -1.687 -0.127 0.137 0.550 0.054
0.058 -0.039 -0.009 -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 1163.38430 2146.08433 1309.34520 -11.62269 -202.12019 -234.85870
Hartree 1733.08508 2741.92477 2061.49681 -27.67837 -178.98837 -194.73599
E(xc) -215.75471 -215.47095 -215.63603 0.24011 -0.01437 -0.00252
Local -3454.51674 -5456.20401 -3944.88159 39.65584 383.58571 427.60548
n-local -88.11305 -93.89650 -95.65495 -2.01283 -1.52070 -1.86457
augment 13.60802 15.35641 15.71858 0.48184 0.20331 0.44885
Kinetic 844.34583 858.20316 865.57290 0.88882 -1.23369 3.34452
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0171379 -3.0586537 -3.0949283 -0.0472789 -0.0882935 -0.0629278
in kB -0.4028325 -0.4083755 -0.4132187 -0.0063124 -0.0117885 -0.0084018
external PRESSURE = -0.4081422 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.316E+02 0.488E+02 0.107E+02 0.326E+02 -.511E+02 0.268E-01 -.978E+00 0.222E+01 -.148E-03 0.594E-03 0.125E-02
0.158E+02 -.453E+01 0.142E+03 -.165E+02 0.220E+01 -.140E+03 0.686E+00 0.235E+01 -.220E+01 -.199E-02 -.276E-02 0.623E-03
-.638E+02 -.185E+03 0.888E+02 0.639E+02 0.185E+03 -.890E+02 -.147E+00 -.419E+00 0.145E+00 -.757E-03 0.161E-03 0.189E-02
0.864E+02 0.214E+03 -.709E+02 -.883E+02 -.219E+03 0.746E+02 0.193E+01 0.510E+01 -.370E+01 -.216E-02 -.114E-02 0.722E-03
-.233E+03 0.650E+02 0.236E+02 0.239E+03 -.671E+02 -.260E+02 -.589E+01 0.206E+01 0.238E+01 -.193E-02 0.222E-02 0.812E-03
0.221E+03 -.955E+02 -.352E+02 -.227E+03 0.974E+02 0.344E+02 0.628E+01 -.190E+01 0.726E+00 0.142E-02 -.619E-03 -.164E-03
0.174E+02 0.190E+02 0.811E+02 -.190E+02 -.214E+02 -.859E+02 0.157E+01 0.247E+01 0.478E+01 -.157E-03 -.384E-03 0.893E-04
-.129E+02 -.493E+02 0.627E+02 0.134E+02 0.521E+02 -.676E+02 -.562E+00 -.279E+01 0.490E+01 0.115E-03 0.440E-03 -.141E-03
-.290E+02 -.624E+02 -.311E+02 0.307E+02 0.652E+02 0.358E+02 -.168E+01 -.279E+01 -.468E+01 -.230E-03 -.370E-04 0.103E-02
-.358E+02 0.749E+02 -.169E+02 0.401E+02 -.785E+02 0.177E+02 -.420E+01 0.359E+01 -.815E+00 -.216E-03 -.987E-03 -.888E-04
0.369E+02 0.195E+02 -.700E+02 -.386E+02 -.177E+02 0.750E+02 0.177E+01 -.178E+01 -.500E+01 -.409E-03 0.372E-03 0.492E-03
0.610E+02 0.594E+02 0.232E+02 -.652E+02 -.622E+02 -.257E+02 0.423E+01 0.275E+01 0.253E+01 -.110E-02 -.156E-03 -.141E-03
-.418E+02 0.738E+02 -.607E+01 0.423E+02 -.793E+02 0.662E+01 -.521E+00 0.552E+01 -.555E+00 0.533E-03 0.429E-03 0.469E-03
-.480E+02 -.331E+01 0.652E+02 0.485E+02 0.463E+01 -.706E+02 -.503E+00 -.130E+01 0.541E+01 -.563E-03 0.560E-04 0.951E-04
-.798E+02 -.209E+02 -.319E+02 0.841E+02 0.234E+02 0.347E+02 -.424E+01 -.246E+01 -.277E+01 -.479E-03 0.972E-03 -.432E-03
0.758E+02 0.347E+02 -.108E+02 -.792E+02 -.391E+02 0.109E+02 0.337E+01 0.442E+01 -.115E+00 -.173E-03 -.144E-03 0.400E-03
0.449E+02 -.530E+02 -.549E+02 -.464E+02 0.566E+02 0.590E+02 0.154E+01 -.352E+01 -.416E+01 0.246E-03 0.333E-03 -.124E-03
0.458E+02 -.482E+02 0.488E+02 -.465E+02 0.508E+02 -.537E+02 0.714E+00 -.264E+01 0.485E+01 0.192E-03 -.546E-03 -.642E-03
0.747E+02 0.144E+03 0.206E+03 -.770E+02 -.142E+03 -.240E+03 0.225E+01 -.134E+01 0.339E+02 0.356E-02 0.307E-02 -.634E-03
-.141E+03 -.224E+02 -.209E+03 0.136E+03 0.316E+02 0.242E+03 0.504E+01 -.919E+01 -.331E+02 -.179E-02 -.304E-02 0.117E-02
0.232E+02 -.119E+03 -.229E+03 -.429E+01 0.125E+03 0.258E+03 -.189E+02 -.568E+01 -.295E+02 0.188E-02 -.199E-02 0.518E-03
-----------------------------------------------------------------------------------------------
0.728E+01 0.853E+01 0.247E+02 0.142E-13 -.284E-13 0.000E+00 -.727E+01 -.852E+01 -.247E+02 -.416E-02 -.315E-02 0.720E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24477 10.43144 10.28001 0.042835 0.018299 0.000789
6.44709 11.39297 8.69926 0.004490 0.016570 0.029144
6.94342 12.63825 8.64206 0.004543 -0.017671 0.009440
5.16493 7.94205 10.61708 -0.007402 -0.004346 0.008612
8.88078 9.78466 10.54252 0.026513 0.000558 0.002516
3.96001 11.56240 11.19472 -0.007783 0.000078 -0.008341
6.14107 10.91357 7.76298 -0.006015 -0.006888 -0.035928
7.05279 13.18002 7.69752 -0.005715 0.009437 -0.005402
7.26675 13.17431 9.54017 -0.000901 -0.001212 0.000041
5.99652 7.23699 10.77666 0.015845 -0.011038 0.011523
4.81776 8.30335 11.59929 -0.006218 -0.000336 0.016805
4.33997 7.40725 10.12380 -0.001990 -0.011075 0.006668
8.97819 8.69182 10.65119 -0.008375 -0.009475 -0.000871
8.96760 10.04239 9.47364 0.003634 0.011682 -0.018713
9.71001 10.26607 11.08367 -0.019933 -0.015446 -0.000774
3.29629 10.68132 11.21623 -0.009486 -0.001336 -0.006325
3.66237 12.24576 12.00275 0.001196 0.002596 0.007675
3.82589 12.08024 10.22922 0.003831 0.007766 0.000396
5.57229 9.01246 9.76706 -0.003577 0.016022 -0.020786
7.65505 10.23814 11.10753 -0.032650 0.010164 0.000486
5.31826 11.18988 11.41364 0.007160 -0.014348 0.003046
-----------------------------------------------------------------------------------
total drift: -0.003033 0.002824 -0.005863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5396516913 eV
energy without entropy= -116.5515961280 energy(sigma->0) = -116.54363317
d Force = 0.1938429E-03[ 0.164E-03, 0.224E-03] d Energy = 0.2045420E-03-0.107E-04
d Force = 0.4407279E+00[ 0.442E+00, 0.440E+00] d Ewald = 0.4407279E+00-0.422E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000205 1 .order -0.000194 -0.000224 -0.000164
(g-gl).g = 0.797E-03 g.g = 0.796E-03 gl.gl = 0.109E-02
g(Force) = 0.796E-03 g(Stress)= 0.000E+00 ortho =-0.185E-04
gamma = 0.73280
trial = 0.28634
opt step = 1.06214 (harmonic = 1.06214) maximal distance =0.00654223
next E = -116.539863 (d E = -0.00042)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1055857E-03 (-0.1719814E-01)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4840735 magnetization 0.0000000
free energy = -0.116539754379E+03 energy without entropy= -0.116551695714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1394504E-03 (-0.2432722E-03)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4839349 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
1.6370
free energy = -0.116539893829E+03 energy without entropy= -0.116551835220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1046582E-05 (-0.1650159E-04)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4840210 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
0.9240 2.3850
free energy = -0.116539892783E+03 energy without entropy= -0.116551832330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9687222E-05 (-0.2951615E-05)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4840210 magnetization 0.0000000
free energy = -0.116539902470E+03 energy without entropy= -0.116551839903E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4155 3 -58.8391 4 -59.5857 5 -59.5232
6 -59.5354 7 -41.8875 8 -42.0351 9 -42.0077 10 -41.8324
11 -41.8752 12 -41.8526 13 -41.7731 14 -41.8265 15 -41.7729
16 -41.7989 17 -41.8052 18 -41.8073 19 -80.3296 20 -80.2479
21 -80.2517
E-fermi : -6.0536 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 -25.4553 1.00000
2 -24.8075 1.00000
3 -24.7674 1.00000
4 -18.7666 1.00000
5 -17.1395 1.00000
6 -16.7114 1.00000
7 -16.4237 1.00000
8 -14.1581 1.00000
9 -12.9151 1.00000
10 -11.8575 1.00000
11 -11.5773 1.00000
12 -11.3693 1.00000
13 -10.8746 1.00000
14 -10.8153 1.00000
15 -10.6750 1.00000
16 -10.5003 1.00000
17 -10.4288 1.00000
18 -10.2324 1.00000
19 -9.6515 1.00000
20 -8.2800 1.00000
21 -7.7432 1.00000
22 -7.5244 1.00000
23 -6.9008 1.00000
24 -6.8022 1.00000
25 -6.7061 1.00002
26 -6.6001 1.00039
27 -6.2216 0.99959
28 -1.6194 -0.00000
29 -0.5445 0.00000
30 -0.1820 0.00000
31 -0.1488 0.00000
32 0.0443 0.00000
33 0.1013 0.00000
34 0.1081 0.00000
35 0.2368 0.00000
36 0.2854 0.00000
37 0.2958 0.00000
38 0.3627 0.00000
39 0.4549 0.00000
40 0.4608 0.00000
41 0.4648 0.00000
42 0.4798 0.00000
43 0.4991 0.00000
44 0.5185 0.00000
45 0.5452 0.00000
46 0.5869 0.00000
47 0.6437 0.00000
48 0.6650 0.00000
49 0.6830 0.00000
50 0.7059 0.00000
51 0.7410 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 -25.4553 1.00000
2 -24.8075 1.00000
3 -24.7674 1.00000
4 -18.7666 1.00000
5 -17.1395 1.00000
6 -16.7114 1.00000
7 -16.4237 1.00000
8 -14.1581 1.00000
9 -12.9151 1.00000
10 -11.8575 1.00000
11 -11.5773 1.00000
12 -11.3693 1.00000
13 -10.8746 1.00000
14 -10.8153 1.00000
15 -10.6750 1.00000
16 -10.5003 1.00000
17 -10.4288 1.00000
18 -10.2324 1.00000
19 -9.6515 1.00000
20 -8.2800 1.00000
21 -7.7432 1.00000
22 -7.5244 1.00000
23 -6.9008 1.00000
24 -6.8022 1.00000
25 -6.7061 1.00002
26 -6.6001 1.00039
27 -6.2216 0.99959
28 -1.6194 -0.00000
29 -0.5445 0.00000
30 -0.1820 0.00000
31 -0.1488 0.00000
32 0.0443 0.00000
33 0.1013 0.00000
34 0.1081 0.00000
35 0.2369 0.00000
36 0.2854 0.00000
37 0.2958 0.00000
38 0.3627 0.00000
39 0.4549 0.00000
40 0.4608 0.00000
41 0.4648 0.00000
42 0.4799 0.00000
43 0.4991 0.00000
44 0.5185 0.00000
45 0.5452 0.00000
46 0.5869 0.00000
47 0.6437 0.00000
48 0.6650 0.00000
49 0.6830 0.00000
50 0.7059 0.00000
51 0.7410 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 0.016 -0.001
27.406 38.252 -0.006 0.011 -0.001 -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 -0.001 -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
0.016 0.022 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 15.165
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.016 -0.001
27.406 38.252 -0.006 0.011 -0.001 -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 -0.001 -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
0.016 0.022 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.560 -5.959 -0.673 1.198 -0.128 0.288 -0.505 0.056
-5.959 3.260 0.495 -0.885 0.092 -0.195 0.343 -0.038
-0.673 0.495 5.189 0.617 0.014 -1.625 -0.313 -0.005
1.198 -0.885 0.617 5.399 0.255 -0.312 -1.689 -0.126
-0.128 0.092 0.014 0.255 5.558 -0.005 -0.126 -1.790
0.288 -0.195 -1.625 -0.312 -0.005 0.533 0.136 0.001
-0.505 0.343 -0.313 -1.689 -0.126 0.136 0.550 0.053
0.056 -0.038 -0.005 -0.126 -1.790 0.001 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 1162.01112 2145.76836 1309.83081 -13.41878 -202.55822 -234.41960
Hartree 1731.92901 2741.85367 2061.64698 -28.82719 -179.19703 -194.45695
E(xc) -215.73166 -215.44497 -215.61111 0.23981 -0.01428 -0.00151
Local -3452.02680 -5455.87032 -3945.49589 42.51782 384.19670 426.91170
n-local -88.06774 -93.87430 -95.59225 -2.04838 -1.52458 -1.86420
augment 13.61083 15.35686 15.71538 0.48791 0.20575 0.44808
Kinetic 844.25806 858.06640 865.38157 0.96171 -1.20869 3.32377
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0730288 -3.2001658 -3.1803569 -0.0870840 -0.1003519 -0.0586991
in kB -0.4102948 -0.4272694 -0.4246246 -0.0116270 -0.0133985 -0.0078372
external PRESSURE = -0.4207296 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.317E+02 0.489E+02 0.108E+02 0.327E+02 -.511E+02 0.122E-01 -.101E+01 0.220E+01 0.249E-02 0.250E-02 0.418E-02
0.158E+02 -.461E+01 0.142E+03 -.165E+02 0.231E+01 -.140E+03 0.701E+00 0.237E+01 -.220E+01 -.633E-02 -.142E-02 -.252E-02
-.638E+02 -.185E+03 0.889E+02 0.639E+02 0.185E+03 -.890E+02 -.155E+00 -.423E+00 0.134E+00 -.342E-02 0.658E-02 -.361E-02
0.861E+02 0.214E+03 -.710E+02 -.880E+02 -.219E+03 0.747E+02 0.190E+01 0.509E+01 -.369E+01 0.313E-02 -.346E-02 0.376E-02
-.233E+03 0.653E+02 0.236E+02 0.239E+03 -.674E+02 -.260E+02 -.589E+01 0.207E+01 0.238E+01 -.263E-02 -.226E-02 0.309E-02
0.221E+03 -.955E+02 -.353E+02 -.227E+03 0.974E+02 0.346E+02 0.628E+01 -.191E+01 0.729E+00 0.159E-02 0.231E-02 0.102E-02
0.174E+02 0.189E+02 0.811E+02 -.190E+02 -.214E+02 -.859E+02 0.158E+01 0.247E+01 0.477E+01 -.775E-03 0.136E-03 -.972E-03
-.128E+02 -.492E+02 0.627E+02 0.133E+02 0.520E+02 -.676E+02 -.550E+00 -.278E+01 0.490E+01 -.511E-03 0.998E-03 -.971E-03
-.290E+02 -.624E+02 -.310E+02 0.307E+02 0.651E+02 0.357E+02 -.168E+01 -.279E+01 -.466E+01 -.371E-04 0.141E-02 0.109E-02
-.359E+02 0.747E+02 -.170E+02 0.401E+02 -.783E+02 0.178E+02 -.420E+01 0.357E+01 -.818E+00 0.205E-02 -.160E-02 0.658E-03
0.369E+02 0.195E+02 -.699E+02 -.387E+02 -.178E+02 0.748E+02 0.177E+01 -.176E+01 -.498E+01 -.208E-03 0.826E-03 0.284E-02
0.608E+02 0.595E+02 0.232E+02 -.650E+02 -.623E+02 -.257E+02 0.421E+01 0.276E+01 0.253E+01 -.180E-02 -.157E-02 -.938E-03
-.415E+02 0.739E+02 -.589E+01 0.420E+02 -.794E+02 0.643E+01 -.492E+00 0.553E+01 -.540E+00 -.130E-04 0.161E-02 0.324E-03
-.481E+02 -.348E+01 0.652E+02 0.487E+02 0.482E+01 -.706E+02 -.518E+00 -.132E+01 0.541E+01 -.204E-03 -.793E-03 0.144E-02
-.799E+02 -.206E+02 -.321E+02 0.841E+02 0.231E+02 0.349E+02 -.425E+01 -.244E+01 -.279E+01 -.123E-02 -.646E-03 -.308E-03
0.758E+02 0.347E+02 -.106E+02 -.791E+02 -.392E+02 0.107E+02 0.336E+01 0.442E+01 -.967E-01 -.312E-03 0.367E-03 0.467E-03
0.449E+02 -.528E+02 -.550E+02 -.465E+02 0.563E+02 0.592E+02 0.154E+01 -.350E+01 -.417E+01 0.756E-04 0.504E-03 0.165E-03
0.458E+02 -.484E+02 0.487E+02 -.465E+02 0.510E+02 -.536E+02 0.713E+00 -.266E+01 0.485E+01 0.923E-04 0.393E-03 -.227E-03
0.751E+02 0.143E+03 0.206E+03 -.774E+02 -.142E+03 -.240E+03 0.232E+01 -.137E+01 0.339E+02 0.477E-02 0.119E-01 -.534E-02
-.141E+03 -.228E+02 -.209E+03 0.136E+03 0.320E+02 0.242E+03 0.499E+01 -.921E+01 -.331E+02 0.707E-02 0.585E-04 0.131E-02
0.233E+02 -.119E+03 -.228E+03 -.442E+01 0.125E+03 0.258E+03 -.189E+02 -.566E+01 -.295E+02 0.440E-02 0.532E-02 0.666E-03
-----------------------------------------------------------------------------------------------
0.721E+01 0.853E+01 0.247E+02 0.284E-13 -.853E-13 -.568E-13 -.723E+01 -.856E+01 -.247E+02 0.820E-02 0.231E-01 0.613E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24549 10.43377 10.28004 0.018985 -0.027756 -0.012980
6.44589 11.39314 8.69838 0.029238 0.070339 0.021332
6.94277 12.63916 8.64037 -0.010470 -0.040383 -0.009748
5.16735 7.94238 10.61792 -0.016229 -0.015535 0.020943
8.88032 9.78260 10.54275 0.007130 -0.013011 0.016227
3.95950 11.56357 11.19522 0.001428 -0.015543 0.003363
6.13910 10.91384 7.76190 -0.003308 -0.003111 -0.022766
7.05038 13.18011 7.69412 -0.005617 -0.001545 0.021471
7.26726 13.17683 9.53781 -0.007537 -0.014863 -0.015942
6.00130 7.23866 10.77865 -0.008809 0.013580 0.005766
4.81711 8.30202 11.60136 0.012411 -0.006249 -0.028508
4.34381 7.40484 10.12323 0.020390 0.001942 0.021653
8.97225 8.68896 10.64846 -0.002748 -0.008291 -0.003188
8.96986 10.04331 9.47545 0.004058 0.015864 -0.037030
9.70987 10.25882 11.08682 -0.005971 -0.009121 0.007837
3.29722 10.68102 11.21314 -0.007298 0.009032 -0.007278
3.66063 12.24361 12.00592 0.005314 -0.002737 0.002326
3.82575 12.08465 10.23176 0.002195 0.011642 -0.005921
5.57219 9.01377 9.76690 0.001545 0.018661 0.010460
7.65536 10.23911 11.10743 -0.030540 0.016069 0.001960
5.31841 11.19117 11.41337 -0.004169 0.001014 0.010023
-----------------------------------------------------------------------------------
total drift: -0.003451 -0.004788 -0.005962
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5399024699 eV
energy without entropy= -116.5518399032 energy(sigma->0) = -116.54388161
d Force = 0.2284451E-03[ 0.135E-04, 0.443E-03] d Energy = 0.2507786E-03-0.223E-04
d Force = 0.1203537E+01[ 0.121E+01, 0.120E+01] d Ewald = 0.1203538E+01-0.942E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1281382E-03 (-0.5467096E-02)
number of electron 53.9999959 magnetization -0.0000000
augmentation part 2.4837667 magnetization -0.0000000
free energy = -0.116540020921E+03 energy without entropy= -0.116551984145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6324060E-04 (-0.9885899E-04)
number of electron 53.9999959 magnetization -0.0000000
augmentation part 2.4836329 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.2631
free energy = -0.116540084161E+03 energy without entropy= -0.116552050386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5190062E-05 (-0.4290950E-05)
number of electron 53.9999959 magnetization -0.0000000
augmentation part 2.4836329 magnetization 0.0000000
free energy = -0.116540078971E+03 energy without entropy= -0.116552045953E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4138 3 -58.8344 4 -59.5828 5 -59.5290
6 -59.5339 7 -41.8744 8 -42.0331 9 -42.0005 10 -41.8325
11 -41.8768 12 -41.8523 13 -41.7798 14 -41.8218 15 -41.7790
16 -41.7988 17 -41.8036 18 -41.8042 19 -80.3258 20 -80.2520
21 -80.2469
E-fermi : -6.0551 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 -25.4510 1.00000
2 -24.8017 1.00000
3 -24.7631 1.00000
4 -18.7719 1.00000
5 -17.1396 1.00000
6 -16.7114 1.00000
7 -16.4244 1.00000
8 -14.1510 1.00000
9 -12.9113 1.00000
10 -11.8538 1.00000
11 -11.5745 1.00000
12 -11.3675 1.00000
13 -10.8720 1.00000
14 -10.8143 1.00000
15 -10.6750 1.00000
16 -10.4997 1.00000
17 -10.4261 1.00000
18 -10.2316 1.00000
19 -9.6513 1.00000
20 -8.2757 1.00000
21 -7.7439 1.00000
22 -7.5260 1.00000
23 -6.9048 1.00000
24 -6.8015 1.00000
25 -6.7070 1.00002
26 -6.5978 1.00042
27 -6.2231 0.99955
28 -1.6113 -0.00000
29 -0.5455 0.00000
30 -0.1839 0.00000
31 -0.1517 0.00000
32 0.0439 0.00000
33 0.1012 0.00000
34 0.1069 0.00000
35 0.2357 0.00000
36 0.2904 0.00000
37 0.2957 0.00000
38 0.3607 0.00000
39 0.4572 0.00000
40 0.4607 0.00000
41 0.4660 0.00000
42 0.4803 0.00000
43 0.4993 0.00000
44 0.5178 0.00000
45 0.5481 0.00000
46 0.5895 0.00000
47 0.6450 0.00000
48 0.6678 0.00000
49 0.6870 0.00000
50 0.7106 0.00000
51 0.7425 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 -25.4510 1.00000
2 -24.8017 1.00000
3 -24.7631 1.00000
4 -18.7719 1.00000
5 -17.1396 1.00000
6 -16.7114 1.00000
7 -16.4244 1.00000
8 -14.1510 1.00000
9 -12.9113 1.00000
10 -11.8538 1.00000
11 -11.5745 1.00000
12 -11.3675 1.00000
13 -10.8720 1.00000
14 -10.8143 1.00000
15 -10.6750 1.00000
16 -10.4997 1.00000
17 -10.4261 1.00000
18 -10.2316 1.00000
19 -9.6513 1.00000
20 -8.2757 1.00000
21 -7.7439 1.00000
22 -7.5260 1.00000
23 -6.9048 1.00000
24 -6.8015 1.00000
25 -6.7070 1.00002
26 -6.5978 1.00042
27 -6.2231 0.99955
28 -1.6113 -0.00000
29 -0.5455 0.00000
30 -0.1839 0.00000
31 -0.1517 0.00000
32 0.0439 0.00000
33 0.1012 0.00000
34 0.1069 0.00000
35 0.2357 0.00000
36 0.2904 0.00000
37 0.2957 0.00000
38 0.3607 0.00000
39 0.4572 0.00000
40 0.4607 0.00000
41 0.4660 0.00000
42 0.4803 0.00000
43 0.4993 0.00000
44 0.5178 0.00000
45 0.5481 0.00000
46 0.5895 0.00000
47 0.6451 0.00000
48 0.6678 0.00000
49 0.6870 0.00000
50 0.7106 0.00000
51 0.7425 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 38.251 -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
-0.001 -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 0.022 -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
-0.001 -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 -0.677 1.200 -0.119 0.289 -0.506 0.053
-5.962 3.262 0.497 -0.886 0.086 -0.196 0.343 -0.036
-0.677 0.497 5.188 0.613 0.015 -1.624 -0.311 -0.006
1.200 -0.886 0.613 5.399 0.263 -0.311 -1.689 -0.129
-0.119 0.086 0.015 0.263 5.563 -0.006 -0.129 -1.792
0.289 -0.196 -1.624 -0.311 -0.006 0.532 0.136 0.001
-0.506 0.343 -0.311 -1.689 -0.129 0.136 0.550 0.054
0.053 -0.036 -0.006 -0.129 -1.792 0.001 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 1161.47023 2146.05259 1309.71260 -13.96980 -202.92513 -233.98132
Hartree 1731.40843 2741.90725 2061.79787 -29.39294 -179.41810 -194.35359
E(xc) -215.72745 -215.43883 -215.60535 0.23946 -0.01395 -0.00121
Local -3450.97999 -5456.12994 -3945.61371 43.67071 384.77039 426.41484
n-local -88.04682 -93.85517 -95.56994 -2.05263 -1.53523 -1.84935
augment 13.60908 15.35389 15.71433 0.48932 0.20682 0.44581
Kinetic 844.23775 858.00860 865.33711 0.97956 -1.18750 3.29494
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0846253 -3.1574668 -3.2829523 -0.0363171 -0.1027174 -0.0298748
in kB -0.4118431 -0.4215685 -0.4383226 -0.0048489 -0.0137143 -0.0039887
external PRESSURE = -0.4239114 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.318E+02 0.490E+02 0.107E+02 0.328E+02 -.512E+02 -.242E-01 -.989E+00 0.220E+01 0.370E-02 -.327E-03 0.666E-03
0.160E+02 -.438E+01 0.142E+03 -.167E+02 0.202E+01 -.139E+03 0.689E+00 0.233E+01 -.222E+01 0.388E-02 -.533E-02 0.114E-03
-.639E+02 -.185E+03 0.890E+02 0.641E+02 0.185E+03 -.891E+02 -.144E+00 -.389E+00 0.133E+00 0.754E-02 0.584E-02 0.595E-02
0.859E+02 0.213E+03 -.710E+02 -.878E+02 -.218E+03 0.746E+02 0.191E+01 0.509E+01 -.369E+01 -.427E-02 -.223E-02 -.142E-02
-.233E+03 0.655E+02 0.236E+02 0.238E+03 -.675E+02 -.259E+02 -.591E+01 0.208E+01 0.236E+01 0.473E-02 0.639E-02 -.308E-02
0.221E+03 -.954E+02 -.353E+02 -.227E+03 0.973E+02 0.346E+02 0.628E+01 -.190E+01 0.727E+00 0.955E-03 -.893E-03 -.104E-02
0.175E+02 0.189E+02 0.810E+02 -.190E+02 -.214E+02 -.857E+02 0.157E+01 0.246E+01 0.475E+01 0.127E-02 -.401E-03 0.670E-03
-.127E+02 -.492E+02 0.627E+02 0.133E+02 0.520E+02 -.676E+02 -.546E+00 -.278E+01 0.489E+01 0.122E-02 0.791E-04 0.174E-02
-.290E+02 -.624E+02 -.310E+02 0.307E+02 0.652E+02 0.356E+02 -.168E+01 -.279E+01 -.465E+01 0.109E-03 -.131E-02 0.685E-04
-.359E+02 0.746E+02 -.170E+02 0.401E+02 -.782E+02 0.178E+02 -.420E+01 0.357E+01 -.818E+00 -.128E-02 -.127E-02 -.584E-03
0.370E+02 0.196E+02 -.698E+02 -.387E+02 -.178E+02 0.748E+02 0.178E+01 -.176E+01 -.498E+01 -.543E-03 -.314E-03 -.444E-03
0.607E+02 0.596E+02 0.232E+02 -.649E+02 -.624E+02 -.258E+02 0.421E+01 0.276E+01 0.254E+01 -.112E-02 0.354E-03 0.427E-03
-.414E+02 0.740E+02 -.579E+01 0.419E+02 -.795E+02 0.632E+01 -.478E+00 0.553E+01 -.532E+00 0.245E-02 0.803E-03 0.701E-03
-.482E+02 -.357E+01 0.651E+02 0.487E+02 0.491E+01 -.705E+02 -.523E+00 -.133E+01 0.540E+01 0.171E-03 0.285E-03 0.901E-03
-.799E+02 -.205E+02 -.322E+02 0.842E+02 0.229E+02 0.350E+02 -.426E+01 -.243E+01 -.280E+01 0.320E-03 0.229E-02 -.145E-02
0.758E+02 0.348E+02 -.105E+02 -.791E+02 -.392E+02 0.105E+02 0.336E+01 0.442E+01 -.869E-01 -.535E-03 -.738E-03 0.898E-03
0.450E+02 -.527E+02 -.550E+02 -.465E+02 0.562E+02 0.592E+02 0.154E+01 -.349E+01 -.418E+01 0.229E-03 0.902E-03 -.219E-03
0.457E+02 -.485E+02 0.487E+02 -.464E+02 0.511E+02 -.535E+02 0.711E+00 -.267E+01 0.484E+01 0.157E-03 -.967E-03 -.115E-02
0.754E+02 0.144E+03 0.206E+03 -.778E+02 -.142E+03 -.239E+03 0.239E+01 -.135E+01 0.339E+02 0.454E-02 -.187E-01 0.477E-02
-.142E+03 -.230E+02 -.209E+03 0.137E+03 0.323E+02 0.242E+03 0.495E+01 -.924E+01 -.331E+02 0.173E-01 -.144E-01 0.261E-02
0.233E+02 -.119E+03 -.228E+03 -.442E+01 0.125E+03 0.258E+03 -.189E+02 -.564E+01 -.295E+02 0.702E-02 -.109E-01 -.210E-02
-----------------------------------------------------------------------------------------------
0.721E+01 0.853E+01 0.247E+02 0.853E-13 -.568E-13 0.568E-13 -.726E+01 -.850E+01 -.248E+02 0.478E-01 -.409E-01 0.802E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24617 10.43444 10.27984 -0.011321 -0.018500 -0.008057
6.44580 11.39444 8.69831 -0.012712 -0.031166 -0.016787
6.94227 12.63891 8.63936 0.022563 0.049896 -0.010529
5.16826 7.94227 10.61870 0.002473 -0.003996 0.005203
8.88022 9.78136 10.54314 -0.020479 -0.006368 -0.006130
3.95928 11.56388 11.19552 0.007859 -0.005998 0.001799
6.13806 10.91392 7.76098 0.008840 0.016848 0.018229
7.04908 13.18013 7.69282 -0.005977 -0.006410 0.028162
7.26738 13.17783 9.53637 -0.010018 -0.021153 -0.023154
6.00351 7.23972 10.77974 -0.014617 0.019805 0.004618
4.81701 8.30126 11.60189 0.012351 -0.001186 -0.026457
4.34607 7.40367 10.12332 0.015886 -0.000252 0.019287
8.96926 8.68741 10.64706 -0.001829 -0.008007 -0.002655
8.97104 10.04404 9.47570 0.002683 0.009682 -0.015581
9.70969 10.25508 11.08851 0.003152 -0.004206 0.015808
3.29755 10.68102 11.21148 -0.009918 0.007121 -0.006831
3.65986 12.24249 12.00752 0.006736 -0.007575 -0.002016
3.82572 12.08704 10.23291 0.002130 0.007911 -0.000332
5.57216 9.01475 9.76700 -0.006526 -0.002728 0.021470
7.65498 10.23987 11.10741 0.008948 0.008233 0.002207
5.31842 11.19182 11.41340 -0.000225 -0.001950 0.001746
-----------------------------------------------------------------------------------
total drift: -0.005322 -0.008699 -0.015351
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5400789713 eV
energy without entropy= -116.5520459533 energy(sigma->0) = -116.54406797
d Force = 0.1746637E-03[ 0.135E-04, 0.336E-03] d Energy = 0.1765015E-03-0.184E-05
d Force = 0.3748530E+00[ 0.376E+00, 0.373E+00] d Ewald = 0.3748533E+00-0.354E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000177 1 .order -0.000175 -0.000336 -0.000013
(g-gl).g = 0.847E-03 g.g = 0.912E-03 gl.gl = 0.796E-03
g(Force) = 0.912E-03 g(Stress)= 0.000E+00 ortho = 0.174E-04
gamma = 1.06369
trial = 0.36074
opt step = 0.37584 (harmonic = 0.37584) maximal distance =0.00248333
next E = -116.540077 (d E = -0.00017)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4481794E-06 (-0.8390325E-05)
number of electron 53.9999959 magnetization -0.0000000
augmentation part 2.4836742 magnetization -0.0000000
free energy = -0.116540083713E+03 energy without entropy= -0.116552051336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1434364E-06 (-0.2117254E-06)
number of electron 53.9999959 magnetization -0.0000000
augmentation part 2.4836742 magnetization -0.0000000
free energy = -0.116540083570E+03 energy without entropy= -0.116552051895E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4129 3 -58.8348 4 -59.5834 5 -59.5297
6 -59.5328 7 -41.8740 8 -42.0315 9 -42.0016 10 -41.8318
11 -41.8770 12 -41.8543 13 -41.7795 14 -41.8237 15 -41.7813
16 -41.7981 17 -41.8020 18 -41.8033 19 -80.3243 20 -80.2520
21 -80.2469
E-fermi : -6.0549 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 -25.4505 1.00000
2 -24.8011 1.00000
3 -24.7627 1.00000
4 -18.7716 1.00000
5 -17.1395 1.00000
6 -16.7113 1.00000
7 -16.4243 1.00000
8 -14.1510 1.00000
9 -12.9111 1.00000
10 -11.8533 1.00000
11 -11.5743 1.00000
12 -11.3674 1.00000
13 -10.8716 1.00000
14 -10.8144 1.00000
15 -10.6750 1.00000
16 -10.5000 1.00000
17 -10.4255 1.00000
18 -10.2315 1.00000
19 -9.6511 1.00000
20 -8.2755 1.00000
21 -7.7436 1.00000
22 -7.5259 1.00000
23 -6.9048 1.00000
24 -6.8012 1.00000
25 -6.7068 1.00002
26 -6.5974 1.00043
27 -6.2228 0.99955
28 -1.6110 -0.00000
29 -0.5462 0.00000
30 -0.1858 0.00000
31 -0.1520 0.00000
32 0.0437 0.00000
33 0.1017 0.00000
34 0.1071 0.00000
35 0.2360 0.00000
36 0.2936 0.00000
37 0.2963 0.00000
38 0.3597 0.00000
39 0.4575 0.00000
40 0.4607 0.00000
41 0.4670 0.00000
42 0.4806 0.00000
43 0.4997 0.00000
44 0.5174 0.00000
45 0.5518 0.00000
46 0.5905 0.00000
47 0.6470 0.00000
48 0.6684 0.00000
49 0.6915 0.00000
50 0.7116 0.00000
51 0.7450 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 -25.4505 1.00000
2 -24.8011 1.00000
3 -24.7627 1.00000
4 -18.7716 1.00000
5 -17.1395 1.00000
6 -16.7113 1.00000
7 -16.4243 1.00000
8 -14.1510 1.00000
9 -12.9111 1.00000
10 -11.8533 1.00000
11 -11.5743 1.00000
12 -11.3674 1.00000
13 -10.8716 1.00000
14 -10.8144 1.00000
15 -10.6750 1.00000
16 -10.5000 1.00000
17 -10.4255 1.00000
18 -10.2315 1.00000
19 -9.6511 1.00000
20 -8.2755 1.00000
21 -7.7436 1.00000
22 -7.5259 1.00000
23 -6.9048 1.00000
24 -6.8012 1.00000
25 -6.7068 1.00002
26 -6.5974 1.00043
27 -6.2228 0.99955
28 -1.6110 -0.00000
29 -0.5462 0.00000
30 -0.1858 0.00000
31 -0.1520 0.00000
32 0.0437 0.00000
33 0.1018 0.00000
34 0.1071 0.00000
35 0.2360 0.00000
36 0.2936 0.00000
37 0.2963 0.00000
38 0.3597 0.00000
39 0.4576 0.00000
40 0.4608 0.00000
41 0.4670 0.00000
42 0.4807 0.00000
43 0.4997 0.00000
44 0.5174 0.00000
45 0.5518 0.00000
46 0.5906 0.00000
47 0.6470 0.00000
48 0.6684 0.00000
49 0.6915 0.00000
50 0.7117 0.00000
51 0.7450 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
19.638 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 0.022 -0.001
-0.004 -0.006 4.353 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
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
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 0.022 -0.001
-0.004 -0.006 4.353 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
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.564 -5.962 -0.677 1.201 -0.119 0.289 -0.507 0.052
-5.962 3.262 0.497 -0.887 0.086 -0.196 0.343 -0.036
-0.677 0.497 5.188 0.614 0.016 -1.625 -0.311 -0.006
1.201 -0.887 0.614 5.398 0.263 -0.311 -1.689 -0.129
-0.119 0.086 0.016 0.263 5.564 -0.006 -0.129 -1.793
0.289 -0.196 -1.625 -0.311 -0.006 0.532 0.136 0.001
-0.507 0.343 -0.311 -1.689 -0.129 0.136 0.550 0.054
0.052 -0.036 -0.006 -0.129 -1.793 0.001 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 1161.44756 2146.06445 1309.70765 -13.99283 -202.94050 -233.96297
Hartree 1731.38819 2741.90648 2061.79277 -29.40512 -179.42728 -194.35222
E(xc) -215.72706 -215.43837 -215.60505 0.23955 -0.01394 -0.00125
Local -3450.93629 -5456.13799 -3945.61124 43.70787 384.79375 426.39971
n-local -88.04488 -93.85414 -95.56746 -2.05264 -1.53582 -1.84880
augment 13.60878 15.35360 15.71388 0.48939 0.20692 0.44589
Kinetic 844.23555 858.00786 865.33166 0.97866 -1.18575 3.29433
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0839925 -3.1539493 -3.2936464 -0.0351284 -0.1026275 -0.0253129
in kB -0.4117586 -0.4210988 -0.4397505 -0.0046902 -0.0137023 -0.0033796
external PRESSURE = -0.4242026 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.318E+02 0.490E+02 0.107E+02 0.328E+02 -.512E+02 -.266E-01 -.989E+00 0.220E+01 0.268E-02 -.836E-03 0.347E-03
0.160E+02 -.438E+01 0.142E+03 -.167E+02 0.201E+01 -.139E+03 0.688E+00 0.233E+01 -.222E+01 0.101E-02 0.272E-03 0.193E-05
-.639E+02 -.185E+03 0.890E+02 0.641E+02 0.185E+03 -.891E+02 -.145E+00 -.387E+00 0.134E+00 -.192E-03 -.141E-02 -.363E-03
0.859E+02 0.213E+03 -.710E+02 -.878E+02 -.218E+03 0.746E+02 0.191E+01 0.509E+01 -.369E+01 0.117E-02 -.147E-02 0.998E-03
-.233E+03 0.655E+02 0.236E+02 0.238E+03 -.676E+02 -.259E+02 -.591E+01 0.208E+01 0.236E+01 0.511E-03 -.103E-02 0.111E-02
0.221E+03 -.954E+02 -.353E+02 -.227E+03 0.973E+02 0.346E+02 0.628E+01 -.190E+01 0.727E+00 0.809E-04 -.983E-04 0.252E-03
0.175E+02 0.189E+02 0.810E+02 -.190E+02 -.214E+02 -.857E+02 0.157E+01 0.246E+01 0.475E+01 0.343E-03 0.124E-03 0.231E-03
-.127E+02 -.492E+02 0.627E+02 0.133E+02 0.520E+02 -.676E+02 -.545E+00 -.278E+01 0.489E+01 0.861E-04 -.974E-04 0.786E-04
-.290E+02 -.624E+02 -.310E+02 0.307E+02 0.652E+02 0.356E+02 -.168E+01 -.279E+01 -.465E+01 0.114E-03 -.218E-03 0.914E-04
-.359E+02 0.746E+02 -.170E+02 0.401E+02 -.782E+02 0.178E+02 -.420E+01 0.356E+01 -.818E+00 0.290E-03 -.360E-03 0.920E-04
0.370E+02 0.196E+02 -.698E+02 -.387E+02 -.178E+02 0.748E+02 0.178E+01 -.176E+01 -.498E+01 0.218E-03 -.194E-03 0.298E-03
0.607E+02 0.596E+02 0.232E+02 -.649E+02 -.624E+02 -.258E+02 0.421E+01 0.276E+01 0.254E+01 -.147E-03 -.294E-03 0.339E-04
-.414E+02 0.740E+02 -.579E+01 0.418E+02 -.795E+02 0.632E+01 -.476E+00 0.553E+01 -.531E+00 0.440E-03 -.438E-04 0.292E-03
-.482E+02 -.357E+01 0.651E+02 0.487E+02 0.491E+01 -.705E+02 -.523E+00 -.133E+01 0.540E+01 0.138E-03 -.239E-03 0.423E-04
-.799E+02 -.205E+02 -.322E+02 0.842E+02 0.229E+02 0.350E+02 -.426E+01 -.243E+01 -.280E+01 0.196E-03 0.432E-04 0.175E-04
0.758E+02 0.348E+02 -.104E+02 -.791E+02 -.392E+02 0.105E+02 0.336E+01 0.442E+01 -.863E-01 -.786E-04 -.112E-03 0.258E-03
0.450E+02 -.527E+02 -.550E+02 -.465E+02 0.562E+02 0.592E+02 0.154E+01 -.349E+01 -.418E+01 -.388E-05 0.136E-03 0.289E-04
0.457E+02 -.485E+02 0.486E+02 -.464E+02 0.511E+02 -.535E+02 0.711E+00 -.267E+01 0.484E+01 0.295E-04 -.902E-04 -.196E-03
0.754E+02 0.143E+03 0.206E+03 -.778E+02 -.142E+03 -.239E+03 0.239E+01 -.135E+01 0.339E+02 0.293E-02 0.384E-04 0.495E-03
-.142E+03 -.230E+02 -.209E+03 0.137E+03 0.323E+02 0.242E+03 0.495E+01 -.924E+01 -.331E+02 0.102E-02 -.977E-03 0.746E-03
0.233E+02 -.119E+03 -.228E+03 -.442E+01 0.125E+03 0.258E+03 -.189E+02 -.565E+01 -.295E+02 0.195E-02 -.772E-03 0.136E-03
-----------------------------------------------------------------------------------------------
0.724E+01 0.851E+01 0.248E+02 -.142E-13 -.568E-13 0.114E-12 -.726E+01 -.850E+01 -.248E+02 0.128E-01 -.764E-02 0.499E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24620 10.43447 10.27983 -0.014387 -0.017891 -0.008181
6.44580 11.39450 8.69831 -0.014743 -0.036168 -0.018305
6.94225 12.63890 8.63932 0.024440 0.055345 -0.010128
5.16829 7.94226 10.61873 0.003011 -0.003425 0.004283
8.88021 9.78131 10.54316 -0.021437 -0.005159 -0.007759
3.95927 11.56389 11.19553 0.008405 -0.005678 0.001537
6.13802 10.91392 7.76094 0.009492 0.017823 0.019782
7.04903 13.18013 7.69276 -0.006100 -0.006890 0.028151
7.26738 13.17787 9.53631 -0.010425 -0.022144 -0.024722
6.00360 7.23976 10.77978 -0.015030 0.019963 0.004271
4.81701 8.30123 11.60191 0.012473 -0.001502 -0.026963
4.34616 7.40363 10.12333 0.016228 -0.000287 0.019194
8.96914 8.68734 10.64700 -0.001823 -0.008425 -0.003026
8.97109 10.04407 9.47571 0.002730 0.008988 -0.013973
9.70969 10.25492 11.08858 0.003424 -0.004418 0.015612
3.29757 10.68102 11.21141 -0.010075 0.006508 -0.007302
3.65983 12.24245 12.00759 0.006793 -0.007947 -0.002386
3.82572 12.08714 10.23296 0.002221 0.007675 -0.000570
5.57216 9.01479 9.76700 -0.005879 -0.003088 0.023991
7.65497 10.23990 11.10741 0.010471 0.007902 0.004458
5.31842 11.19185 11.41341 0.000211 -0.001181 0.002037
-----------------------------------------------------------------------------------
total drift: -0.006405 -0.003839 -0.007982
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5400835698 eV
energy without entropy= -116.5520518946 energy(sigma->0) = -116.54407301
d Force = 0.2850131E-06[ 0.544E-08, 0.565E-06] d Energy = 0.4598446E-05-0.431E-05
d Force = 0.1575218E-01[ 0.158E-01, 0.157E-01] d Ewald = 0.1575219E-01-0.186E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1356972E-03 (-0.3860092E-02)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4836306 magnetization -0.0000000
free energy = -0.116540219410E+03 energy without entropy= -0.116552199914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3683354E-04 (-0.6229447E-04)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4835235 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
1.3162
free energy = -0.116540256244E+03 energy without entropy= -0.116552237432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1974535E-05 (-0.2904990E-05)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4835235 magnetization -0.0000000
free energy = -0.116540254269E+03 energy without entropy= -0.116552235695E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4150 3 -58.8330 4 -59.5826 5 -59.5322
6 -59.5312 7 -41.8735 8 -42.0408 9 -42.0063 10 -41.8366
11 -41.8832 12 -41.8580 13 -41.7829 14 -41.8179 15 -41.7801
16 -41.7973 17 -41.7997 18 -41.7982 19 -80.3251 20 -80.2537
21 -80.2429
E-fermi : -6.0555 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 -25.4490 1.00000
2 -24.8000 1.00000
3 -24.7598 1.00000
4 -18.7702 1.00000
5 -17.1390 1.00000
6 -16.7146 1.00000
7 -16.4221 1.00000
8 -14.1540 1.00000
9 -12.9102 1.00000
10 -11.8533 1.00000
11 -11.5721 1.00000
12 -11.3683 1.00000
13 -10.8713 1.00000
14 -10.8152 1.00000
15 -10.6734 1.00000
16 -10.5007 1.00000
17 -10.4251 1.00000
18 -10.2293 1.00000
19 -9.6505 1.00000
20 -8.2768 1.00000
21 -7.7460 1.00000
22 -7.5264 1.00000
23 -6.9035 1.00000
24 -6.8013 1.00000
25 -6.7075 1.00002
26 -6.5963 1.00044
27 -6.2234 0.99954
28 -1.6133 -0.00000
29 -0.5467 0.00000
30 -0.1864 0.00000
31 -0.1532 0.00000
32 0.0436 0.00000
33 0.1040 0.00000
34 0.1070 0.00000
35 0.2375 0.00000
36 0.2936 0.00000
37 0.2980 0.00000
38 0.3585 0.00000
39 0.4597 0.00000
40 0.4615 0.00000
41 0.4675 0.00000
42 0.4804 0.00000
43 0.5007 0.00000
44 0.5178 0.00000
45 0.5520 0.00000
46 0.5904 0.00000
47 0.6476 0.00000
48 0.6712 0.00000
49 0.6949 0.00000
50 0.7126 0.00000
51 0.7467 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 -25.4490 1.00000
2 -24.8000 1.00000
3 -24.7598 1.00000
4 -18.7702 1.00000
5 -17.1390 1.00000
6 -16.7146 1.00000
7 -16.4221 1.00000
8 -14.1540 1.00000
9 -12.9102 1.00000
10 -11.8533 1.00000
11 -11.5721 1.00000
12 -11.3683 1.00000
13 -10.8713 1.00000
14 -10.8152 1.00000
15 -10.6734 1.00000
16 -10.5007 1.00000
17 -10.4251 1.00000
18 -10.2293 1.00000
19 -9.6505 1.00000
20 -8.2768 1.00000
21 -7.7460 1.00000
22 -7.5264 1.00000
23 -6.9035 1.00000
24 -6.8013 1.00000
25 -6.7075 1.00002
26 -6.5963 1.00044
27 -6.2234 0.99954
28 -1.6133 -0.00000
29 -0.5467 0.00000
30 -0.1864 0.00000
31 -0.1532 0.00000
32 0.0436 0.00000
33 0.1040 0.00000
34 0.1070 0.00000
35 0.2375 0.00000
36 0.2936 0.00000
37 0.2980 0.00000
38 0.3585 0.00000
39 0.4598 0.00000
40 0.4615 0.00000
41 0.4675 0.00000
42 0.4805 0.00000
43 0.5007 0.00000
44 0.5178 0.00000
45 0.5521 0.00000
46 0.5905 0.00000
47 0.6477 0.00000
48 0.6713 0.00000
49 0.6949 0.00000
50 0.7127 0.00000
51 0.7467 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 -0.000 -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 15.165
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 15.165
total augmentation occupancy for first ion, spin component: 1
11.568 -5.964 -0.684 1.198 -0.117 0.292 -0.505 0.052
-5.964 3.263 0.501 -0.885 0.085 -0.198 0.343 -0.035
-0.684 0.501 5.191 0.612 0.020 -1.626 -0.311 -0.007
1.198 -0.885 0.612 5.398 0.268 -0.310 -1.688 -0.131
-0.117 0.085 0.020 0.268 5.566 -0.008 -0.131 -1.793
0.292 -0.198 -1.626 -0.310 -0.008 0.533 0.135 0.002
-0.505 0.343 -0.311 -1.688 -0.131 0.135 0.550 0.055
0.052 -0.035 -0.007 -0.131 -1.793 0.002 0.055 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 1160.91290 2146.30110 1309.76973 -14.47003 -203.12705 -233.64129
Hartree 1730.94407 2742.06732 2061.88061 -29.81451 -179.60226 -194.28723
E(xc) -215.72655 -215.43768 -215.60406 0.23850 -0.01386 -0.00098
Local -3449.96129 -5456.53485 -3945.75759 44.57535 385.16964 426.05161
n-local -88.04953 -93.84555 -95.57310 -2.04805 -1.54315 -1.83803
augment 13.60961 15.35244 15.71395 0.49060 0.20690 0.44408
Kinetic 844.25205 857.98449 865.33595 0.99553 -1.16746 3.27269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0745895 -3.1685679 -3.2903614 -0.0326217 -0.0772423 0.0008543
in kB -0.4105031 -0.4230506 -0.4393119 -0.0043555 -0.0103130 0.0001141
external PRESSURE = -0.4242885 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.319E+02 0.490E+02 0.107E+02 0.329E+02 -.512E+02 -.360E-01 -.952E+00 0.220E+01 0.258E-02 -.284E-02 0.150E-02
0.160E+02 -.443E+01 0.142E+03 -.167E+02 0.207E+01 -.139E+03 0.693E+00 0.233E+01 -.223E+01 0.593E-02 0.336E-02 0.216E-02
-.639E+02 -.185E+03 0.890E+02 0.641E+02 0.185E+03 -.891E+02 -.157E+00 -.410E+00 0.138E+00 0.439E-02 0.141E-02 0.494E-02
0.857E+02 0.213E+03 -.709E+02 -.876E+02 -.218E+03 0.746E+02 0.191E+01 0.510E+01 -.370E+01 -.374E-02 -.130E-02 -.358E-02
-.232E+03 0.656E+02 0.236E+02 0.238E+03 -.677E+02 -.260E+02 -.590E+01 0.210E+01 0.236E+01 0.501E-02 0.432E-02 -.198E-02
0.221E+03 -.954E+02 -.353E+02 -.227E+03 0.973E+02 0.346E+02 0.628E+01 -.189E+01 0.723E+00 0.502E-04 -.197E-02 -.119E-02
0.175E+02 0.189E+02 0.810E+02 -.190E+02 -.214E+02 -.857E+02 0.157E+01 0.246E+01 0.475E+01 0.438E-03 -.107E-02 -.108E-02
-.127E+02 -.492E+02 0.628E+02 0.132E+02 0.520E+02 -.677E+02 -.541E+00 -.278E+01 0.491E+01 0.109E-02 0.466E-03 0.646E-03
-.290E+02 -.624E+02 -.310E+02 0.307E+02 0.652E+02 0.357E+02 -.169E+01 -.280E+01 -.466E+01 0.293E-03 -.484E-03 0.454E-03
-.360E+02 0.746E+02 -.170E+02 0.402E+02 -.781E+02 0.179E+02 -.421E+01 0.356E+01 -.820E+00 -.834E-03 -.124E-02 -.691E-03
0.370E+02 0.196E+02 -.699E+02 -.388E+02 -.178E+02 0.748E+02 0.179E+01 -.176E+01 -.499E+01 -.615E-03 -.307E-03 -.261E-03
0.606E+02 0.597E+02 0.233E+02 -.648E+02 -.624E+02 -.258E+02 0.421E+01 0.277E+01 0.254E+01 -.924E-03 0.378E-03 -.232E-04
-.413E+02 0.740E+02 -.571E+01 0.417E+02 -.795E+02 0.623E+01 -.467E+00 0.553E+01 -.525E+00 0.185E-02 0.475E-03 0.679E-03
-.482E+02 -.365E+01 0.650E+02 0.488E+02 0.499E+01 -.704E+02 -.529E+00 -.133E+01 0.538E+01 0.344E-03 -.588E-04 0.963E-03
-.799E+02 -.203E+02 -.323E+02 0.842E+02 0.227E+02 0.351E+02 -.426E+01 -.242E+01 -.281E+01 0.156E-03 0.162E-02 -.132E-02
0.758E+02 0.348E+02 -.103E+02 -.791E+02 -.392E+02 0.104E+02 0.336E+01 0.443E+01 -.777E-01 -.258E-03 -.928E-03 0.696E-03
0.450E+02 -.526E+02 -.551E+02 -.465E+02 0.561E+02 0.593E+02 0.154E+01 -.349E+01 -.418E+01 0.249E-04 0.673E-03 -.154E-03
0.457E+02 -.485E+02 0.486E+02 -.464E+02 0.512E+02 -.534E+02 0.709E+00 -.267E+01 0.483E+01 -.506E-04 -.101E-02 -.747E-03
0.756E+02 0.144E+03 0.205E+03 -.781E+02 -.142E+03 -.239E+03 0.245E+01 -.133E+01 0.339E+02 0.312E-02 -.199E-01 -.427E-02
-.142E+03 -.233E+02 -.209E+03 0.137E+03 0.326E+02 0.242E+03 0.493E+01 -.930E+01 -.331E+02 0.594E-02 -.152E-01 0.839E-03
0.232E+02 -.119E+03 -.228E+03 -.433E+01 0.125E+03 0.258E+03 -.189E+02 -.564E+01 -.294E+02 0.503E-02 -.116E-01 -.216E-02
-----------------------------------------------------------------------------------------------
0.722E+01 0.853E+01 0.248E+02 -.142E-13 0.284E-13 -.568E-13 -.725E+01 -.849E+01 -.248E+02 0.298E-01 -.453E-01 -.458E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24650 10.43469 10.27952 -0.028002 -0.000018 0.003929
6.44547 11.39490 8.69794 -0.004833 -0.016129 -0.022794
6.94227 12.63967 8.63834 0.001736 0.003540 0.000355
5.16907 7.94212 10.61943 0.015861 0.010811 -0.013425
8.87975 9.78022 10.54333 -0.019176 0.008088 -0.021678
3.95924 11.56404 11.19580 0.007937 0.005976 -0.005009
6.13736 10.91430 7.76055 0.010183 0.019957 0.024387
7.04789 13.18002 7.69221 -0.001730 0.007792 0.004475
7.26729 13.17827 9.53472 -0.002577 -0.010168 -0.006827
6.00510 7.24096 10.78072 -0.009174 0.015903 0.004908
4.81714 8.30060 11.60186 0.007084 0.005858 -0.011419
4.34825 7.40269 10.12374 0.006016 -0.006076 0.012456
8.96672 8.68595 10.64583 -0.002806 -0.006706 -0.004016
8.97209 10.04481 9.47567 -0.000077 0.002450 0.007860
9.70961 10.25185 11.09021 0.000668 -0.006973 0.012979
3.29766 10.68114 11.20997 -0.010674 0.004458 -0.006793
3.65933 12.24142 12.00883 0.007125 -0.010559 -0.004202
3.82573 12.08917 10.23386 0.003128 0.002516 0.007312
5.57204 9.01552 9.76750 -0.012600 -0.025285 0.023029
7.65485 10.24065 11.10748 0.024126 0.001595 0.000449
5.31843 11.19235 11.41347 0.007786 -0.007029 -0.005976
-----------------------------------------------------------------------------------
total drift: -0.004746 -0.008257 -0.012611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5402542695 eV
energy without entropy= -116.5522356948 energy(sigma->0) = -116.54424808
d Force = 0.1703322E-03[ 0.986E-04, 0.242E-03] d Energy = 0.1706997E-03-0.367E-06
d Force = 0.2359206E+00[ 0.237E+00, 0.235E+00] d Ewald = 0.2359209E+00-0.255E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000171 1 .order -0.000170 -0.000242 -0.000099
(g-gl).g = 0.722E-03 g.g = 0.665E-03 gl.gl = 0.912E-03
g(Force) = 0.665E-03 g(Stress)= 0.000E+00 ortho = 0.360E-06
gamma = 0.79084
trial = 0.36376
opt step = 0.61359 (harmonic = 0.61359) maximal distance =0.00351543
next E = -116.540288 (d E = -0.00020)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2352429E-04 (-0.1790558E-02)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4835345 magnetization -0.0000000
free energy = -0.116540279768E+03 energy without entropy= -0.116552269965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1481491E-04 (-0.2757877E-04)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4834539 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
1.3798
free energy = -0.116540294583E+03 energy without entropy= -0.116552285747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 3) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.3268033E-06 (-0.1211624E-05)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4834539 magnetization -0.0000000
free energy = -0.116540294256E+03 energy without entropy= -0.116552286198E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4150 3 -58.8319 4 -59.5829 5 -59.5340
6 -59.5294 7 -41.8721 8 -42.0454 9 -42.0104 10 -41.8393
11 -41.8876 12 -41.8625 13 -41.7841 14 -41.8151 15 -41.7808
16 -41.7960 17 -41.7968 18 -41.7939 19 -80.3250 20 -80.2551
21 -80.2398
E-fermi : -6.0556 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 -25.4478 1.00000
2 -24.7992 1.00000
3 -24.7575 1.00000
4 -18.7688 1.00000
5 -17.1386 1.00000
6 -16.7169 1.00000
7 -16.4203 1.00000
8 -14.1555 1.00000
9 -12.9094 1.00000
10 -11.8532 1.00000
11 -11.5704 1.00000
12 -11.3686 1.00000
13 -10.8710 1.00000
14 -10.8159 1.00000
15 -10.6722 1.00000
16 -10.5014 1.00000
17 -10.4245 1.00000
18 -10.2275 1.00000
19 -9.6498 1.00000
20 -8.2773 1.00000
21 -7.7476 1.00000
22 -7.5266 1.00000
23 -6.9022 1.00000
24 -6.8012 1.00000
25 -6.7079 1.00002
26 -6.5952 1.00046
27 -6.2236 0.99952
28 -1.6146 -0.00000
29 -0.5474 0.00000
30 -0.1870 0.00000
31 -0.1540 0.00000
32 0.0437 0.00000
33 0.1044 0.00000
34 0.1065 0.00000
35 0.2377 0.00000
36 0.2928 0.00000
37 0.2986 0.00000
38 0.3571 0.00000
39 0.4599 0.00000
40 0.4618 0.00000
41 0.4674 0.00000
42 0.4790 0.00000
43 0.5010 0.00000
44 0.5172 0.00000
45 0.5516 0.00000
46 0.5902 0.00000
47 0.6470 0.00000
48 0.6711 0.00000
49 0.6965 0.00000
50 0.7121 0.00000
51 0.7476 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 -25.4478 1.00000
2 -24.7992 1.00000
3 -24.7575 1.00000
4 -18.7688 1.00000
5 -17.1386 1.00000
6 -16.7169 1.00000
7 -16.4203 1.00000
8 -14.1555 1.00000
9 -12.9094 1.00000
10 -11.8532 1.00000
11 -11.5704 1.00000
12 -11.3686 1.00000
13 -10.8710 1.00000
14 -10.8159 1.00000
15 -10.6722 1.00000
16 -10.5014 1.00000
17 -10.4245 1.00000
18 -10.2275 1.00000
19 -9.6498 1.00000
20 -8.2773 1.00000
21 -7.7476 1.00000
22 -7.5266 1.00000
23 -6.9022 1.00000
24 -6.8012 1.00000
25 -6.7079 1.00002
26 -6.5952 1.00046
27 -6.2236 0.99952
28 -1.6146 -0.00000
29 -0.5475 0.00000
30 -0.1870 0.00000
31 -0.1540 0.00000
32 0.0437 0.00000
33 0.1044 0.00000
34 0.1065 0.00000
35 0.2377 0.00000
36 0.2929 0.00000
37 0.2986 0.00000
38 0.3571 0.00000
39 0.4599 0.00000
40 0.4619 0.00000
41 0.4674 0.00000
42 0.4790 0.00000
43 0.5010 0.00000
44 0.5173 0.00000
45 0.5516 0.00000
46 0.5902 0.00000
47 0.6470 0.00000
48 0.6711 0.00000
49 0.6965 0.00000
50 0.7121 0.00000
51 0.7476 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 -0.000
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.353 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 15.165
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 4.353 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.569 -5.965 -0.689 1.196 -0.115 0.294 -0.505 0.051
-5.965 3.263 0.504 -0.884 0.084 -0.199 0.342 -0.035
-0.689 0.504 5.193 0.611 0.023 -1.626 -0.310 -0.009
1.196 -0.884 0.611 5.397 0.272 -0.310 -1.688 -0.132
-0.115 0.084 0.023 0.272 5.566 -0.009 -0.132 -1.793
0.294 -0.199 -1.626 -0.310 -0.009 0.533 0.135 0.002
-0.505 0.342 -0.310 -1.688 -0.132 0.135 0.550 0.056
0.051 -0.035 -0.009 -0.132 -1.793 0.002 0.056 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 1160.54506 2146.46325 1309.81193 -14.79730 -203.25489 -233.42006
Hartree 1730.63682 2742.17613 2061.92654 -30.08666 -179.72080 -194.24370
E(xc) -215.72656 -215.43764 -215.60379 0.23783 -0.01376 -0.00085
Local -3449.28922 -5456.80745 -3945.84217 45.16153 385.42579 425.81518
n-local -88.05184 -93.83617 -95.57585 -2.04404 -1.54893 -1.83188
augment 13.60994 15.35138 15.71362 0.49137 0.20699 0.44292
Kinetic 844.26050 857.96651 865.33573 1.00502 -1.15489 3.25766
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0711427 -3.1798425 -3.2898345 -0.0322404 -0.0604936 0.0192713
in kB -0.4100429 -0.4245560 -0.4392415 -0.0043046 -0.0080768 0.0025730
external PRESSURE = -0.4246135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.320E+02 0.491E+02 0.108E+02 0.330E+02 -.513E+02 -.445E-01 -.928E+00 0.220E+01 0.190E-02 -.301E-02 0.229E-03
0.160E+02 -.445E+01 0.142E+03 -.167E+02 0.212E+01 -.139E+03 0.696E+00 0.233E+01 -.223E+01 0.406E-02 0.184E-02 0.999E-03
-.639E+02 -.184E+03 0.890E+02 0.641E+02 0.185E+03 -.891E+02 -.166E+00 -.423E+00 0.141E+00 0.304E-02 0.846E-03 0.271E-02
0.856E+02 0.213E+03 -.708E+02 -.875E+02 -.218E+03 0.745E+02 0.191E+01 0.510E+01 -.370E+01 -.203E-02 -.137E-02 -.300E-02
-.232E+03 0.657E+02 0.236E+02 0.238E+03 -.678E+02 -.260E+02 -.590E+01 0.210E+01 0.235E+01 0.385E-02 0.212E-02 -.148E-02
0.221E+03 -.954E+02 -.353E+02 -.227E+03 0.973E+02 0.346E+02 0.628E+01 -.188E+01 0.720E+00 0.815E-05 -.178E-02 -.917E-03
0.175E+02 0.189E+02 0.809E+02 -.191E+02 -.214E+02 -.857E+02 0.157E+01 0.246E+01 0.474E+01 0.352E-03 -.762E-03 -.664E-03
-.126E+02 -.492E+02 0.628E+02 0.132E+02 0.520E+02 -.677E+02 -.537E+00 -.279E+01 0.492E+01 0.749E-03 0.285E-03 0.409E-03
-.290E+02 -.624E+02 -.310E+02 0.307E+02 0.652E+02 0.357E+02 -.169E+01 -.280E+01 -.467E+01 0.280E-03 -.314E-03 0.186E-03
-.361E+02 0.746E+02 -.170E+02 0.403E+02 -.781E+02 0.179E+02 -.421E+01 0.356E+01 -.822E+00 -.461E-03 -.957E-03 -.529E-03
0.370E+02 0.196E+02 -.699E+02 -.388E+02 -.178E+02 0.748E+02 0.179E+01 -.176E+01 -.499E+01 -.354E-03 -.394E-03 -.161E-03
0.606E+02 0.597E+02 0.233E+02 -.648E+02 -.625E+02 -.258E+02 0.421E+01 0.278E+01 0.255E+01 -.587E-03 0.974E-04 -.123E-03
-.412E+02 0.740E+02 -.566E+01 0.417E+02 -.796E+02 0.617E+01 -.461E+00 0.553E+01 -.520E+00 0.124E-02 0.350E-03 0.428E-03
-.483E+02 -.371E+01 0.650E+02 0.488E+02 0.504E+01 -.703E+02 -.533E+00 -.134E+01 0.537E+01 0.258E-03 -.199E-03 0.728E-03
-.799E+02 -.202E+02 -.323E+02 0.842E+02 0.226E+02 0.352E+02 -.426E+01 -.241E+01 -.281E+01 0.825E-04 0.915E-03 -.959E-03
0.758E+02 0.348E+02 -.103E+02 -.792E+02 -.392E+02 0.103E+02 0.336E+01 0.443E+01 -.716E-01 -.195E-03 -.818E-03 0.446E-03
0.450E+02 -.525E+02 -.551E+02 -.465E+02 0.560E+02 0.593E+02 0.154E+01 -.348E+01 -.418E+01 -.150E-04 0.424E-03 -.722E-04
0.457E+02 -.486E+02 0.485E+02 -.464E+02 0.513E+02 -.533E+02 0.708E+00 -.268E+01 0.482E+01 -.354E-04 -.719E-03 -.608E-03
0.758E+02 0.144E+03 0.205E+03 -.783E+02 -.142E+03 -.239E+03 0.249E+01 -.132E+01 0.339E+02 0.243E-02 -.138E-01 -.361E-02
-.142E+03 -.235E+02 -.209E+03 0.137E+03 0.328E+02 0.242E+03 0.491E+01 -.934E+01 -.331E+02 0.547E-02 -.105E-01 -.282E-03
0.232E+02 -.119E+03 -.228E+03 -.428E+01 0.125E+03 0.258E+03 -.189E+02 -.564E+01 -.294E+02 0.361E-02 -.805E-02 -.166E-02
-----------------------------------------------------------------------------------------------
0.722E+01 0.852E+01 0.248E+02 0.426E-13 0.114E-12 0.000E+00 -.725E+01 -.849E+01 -.248E+02 0.237E-01 -.357E-01 -.795E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24670 10.43484 10.27930 -0.038639 0.013128 0.012595
6.44525 11.39518 8.69768 0.001657 -0.003104 -0.026364
6.94229 12.64020 8.63766 -0.013815 -0.030102 0.007016
5.16961 7.94202 10.61990 0.025703 0.020591 -0.024823
8.87944 9.77948 10.54345 -0.017628 0.015092 -0.030934
3.95922 11.56414 11.19599 0.008007 0.014040 -0.009577
6.13691 10.91455 7.76028 0.010505 0.020849 0.026255
7.04711 13.17995 7.69184 0.001291 0.018136 -0.012535
7.26723 13.17855 9.53363 0.002919 -0.002026 0.004773
6.00613 7.24178 10.78137 -0.004796 0.012776 0.005374
4.81724 8.30016 11.60183 0.003593 0.010613 -0.000788
4.34968 7.40205 10.12402 -0.000582 -0.010179 0.007836
8.96506 8.68500 10.64502 -0.003459 -0.005861 -0.004891
8.97277 10.04532 9.47564 -0.001852 -0.002627 0.023385
9.70955 10.24975 11.09132 -0.001519 -0.009200 0.010632
3.29772 10.68122 11.20897 -0.010959 0.002727 -0.006853
3.65899 12.24071 12.00968 0.007509 -0.012495 -0.005583
3.82575 12.09057 10.23449 0.004033 -0.001317 0.012511
5.57195 9.01601 9.76785 -0.017047 -0.039007 0.024946
7.65477 10.24116 11.10752 0.032196 -0.001810 -0.001480
5.31843 11.19269 11.41352 0.012882 -0.010222 -0.011496
-----------------------------------------------------------------------------------
total drift: -0.007693 -0.006807 -0.009874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5402942564 eV
energy without entropy= -116.5522861982 energy(sigma->0) = -116.54429157
d Force = 0.3824496E-04[ 0.879E-05, 0.677E-04] d Energy = 0.3998693E-04-0.174E-05
d Force = 0.1634831E+00[ 0.164E+00, 0.163E+00] d Ewald = 0.1634832E+00-0.754E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 224( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1608389E-03 (-0.4993597E-02)
number of electron 53.9999961 magnetization 0.0000000
augmentation part 2.4838005 magnetization -0.0000000
free energy = -0.116540455422E+03 energy without entropy= -0.116552445007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 224( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5594457E-04 (-0.8628973E-04)
number of electron 53.9999961 magnetization 0.0000000
augmentation part 2.4838622 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
1.2417
free energy = -0.116540511367E+03 energy without entropy= -0.116552495092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 224( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1810535E-05 (-0.3551928E-05)
number of electron 53.9999961 magnetization 0.0000000
augmentation part 2.4838622 magnetization -0.0000000
free energy = -0.116540509556E+03 energy without entropy= -0.116552493377E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4147 3 -58.8314 4 -59.5807 5 -59.5329
6 -59.5303 7 -41.8811 8 -42.0468 9 -42.0134 10 -41.8439
11 -41.8870 12 -41.8611 13 -41.7796 14 -41.8175 15 -41.7728
16 -41.7926 17 -41.7976 18 -41.7952 19 -80.3266 20 -80.2533
21 -80.2431
E-fermi : -6.0552 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 -25.4510 1.00000
2 -24.8042 1.00000
3 -24.7598 1.00000
4 -18.7704 1.00000
5 -17.1381 1.00000
6 -16.7169 1.00000
7 -16.4186 1.00000
8 -14.1578 1.00000
9 -12.9120 1.00000
10 -11.8572 1.00000
11 -11.5714 1.00000
12 -11.3695 1.00000
13 -10.8728 1.00000
14 -10.8178 1.00000
15 -10.6708 1.00000
16 -10.5018 1.00000
17 -10.4253 1.00000
18 -10.2263 1.00000
19 -9.6534 1.00000
20 -8.2778 1.00000
21 -7.7454 1.00000
22 -7.5262 1.00000
23 -6.9019 1.00000
24 -6.8003 1.00000
25 -6.7068 1.00002
26 -6.5958 1.00045
27 -6.2231 0.99953
28 -1.6141 -0.00000
29 -0.5471 0.00000
30 -0.1857 0.00000
31 -0.1540 0.00000
32 0.0450 0.00000
33 0.1044 0.00000
34 0.1068 0.00000
35 0.2372 0.00000
36 0.2933 0.00000
37 0.2979 0.00000
38 0.3583 0.00000
39 0.4605 0.00000
40 0.4627 0.00000
41 0.4660 0.00000
42 0.4784 0.00000
43 0.5018 0.00000
44 0.5178 0.00000
45 0.5505 0.00000
46 0.5907 0.00000
47 0.6455 0.00000
48 0.6709 0.00000
49 0.6952 0.00000
50 0.7120 0.00000
51 0.7467 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 -25.4510 1.00000
2 -24.8042 1.00000
3 -24.7598 1.00000
4 -18.7704 1.00000
5 -17.1381 1.00000
6 -16.7169 1.00000
7 -16.4186 1.00000
8 -14.1578 1.00000
9 -12.9120 1.00000
10 -11.8572 1.00000
11 -11.5714 1.00000
12 -11.3695 1.00000
13 -10.8728 1.00000
14 -10.8178 1.00000
15 -10.6708 1.00000
16 -10.5018 1.00000
17 -10.4253 1.00000
18 -10.2263 1.00000
19 -9.6534 1.00000
20 -8.2778 1.00000
21 -7.7454 1.00000
22 -7.5262 1.00000
23 -6.9019 1.00000
24 -6.8003 1.00000
25 -6.7068 1.00002
26 -6.5958 1.00045
27 -6.2231 0.99953
28 -1.6141 -0.00000
29 -0.5472 0.00000
30 -0.1857 0.00000
31 -0.1540 0.00000
32 0.0450 0.00000
33 0.1044 0.00000
34 0.1068 0.00000
35 0.2372 0.00000
36 0.2933 0.00000
37 0.2979 0.00000
38 0.3583 0.00000
39 0.4605 0.00000
40 0.4627 0.00000
41 0.4660 0.00000
42 0.4784 0.00000
43 0.5018 0.00000
44 0.5178 0.00000
45 0.5505 0.00000
46 0.5907 0.00000
47 0.6455 0.00000
48 0.6708 0.00000
49 0.6952 0.00000
50 0.7120 0.00000
51 0.7467 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 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.353 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 15.165
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 4.353 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.561 -5.960 -0.687 1.199 -0.125 0.293 -0.506 0.055
-5.960 3.261 0.503 -0.885 0.090 -0.199 0.343 -0.037
-0.687 0.503 5.193 0.614 0.023 -1.627 -0.311 -0.009
1.199 -0.885 0.614 5.394 0.265 -0.311 -1.687 -0.130
-0.125 0.090 0.023 0.265 5.561 -0.009 -0.130 -1.791
0.293 -0.199 -1.627 -0.311 -0.009 0.533 0.136 0.002
-0.506 0.343 -0.311 -1.687 -0.130 0.136 0.549 0.055
0.055 -0.037 -0.009 -0.130 -1.791 0.002 0.055 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 1159.84764 2147.16706 1309.98016 -15.40747 -203.49905 -233.51915
Hartree 1730.22574 2742.59205 2061.99854 -30.50544 -179.92718 -194.20400
E(xc) -215.73407 -215.44386 -215.61130 0.23755 -0.01478 0.00006
Local -3448.22134 -5457.88516 -3946.04862 46.15736 385.87205 425.86359
n-local -88.09005 -93.85447 -95.60378 -2.05083 -1.54154 -1.84321
augment 13.61347 15.34944 15.71331 0.49368 0.20612 0.44333
Kinetic 844.34202 857.96670 865.38511 1.03130 -1.14177 3.24946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0724493 -3.1640847 -3.2424202 -0.0438415 -0.0461559 -0.0099177
in kB -0.4102174 -0.4224521 -0.4329110 -0.0058535 -0.0061625 -0.0013242
external PRESSURE = -0.4218602 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.321E+02 0.492E+02 0.109E+02 0.330E+02 -.514E+02 -.344E-02 -.933E+00 0.218E+01 -.710E-03 -.226E-02 -.199E-02
0.160E+02 -.436E+01 0.141E+03 -.167E+02 0.203E+01 -.139E+03 0.697E+00 0.233E+01 -.221E+01 0.226E-02 -.171E-02 0.904E-02
-.639E+02 -.184E+03 0.890E+02 0.641E+02 0.185E+03 -.891E+02 -.168E+00 -.423E+00 0.134E+00 0.237E-02 -.593E-03 0.682E-02
0.855E+02 0.213E+03 -.709E+02 -.874E+02 -.219E+03 0.746E+02 0.190E+01 0.510E+01 -.370E+01 -.673E-02 0.346E-02 -.665E-02
-.232E+03 0.659E+02 0.238E+02 0.238E+03 -.680E+02 -.262E+02 -.588E+01 0.211E+01 0.237E+01 0.368E-02 0.569E-02 -.211E-03
0.221E+03 -.954E+02 -.353E+02 -.227E+03 0.973E+02 0.346E+02 0.628E+01 -.189E+01 0.720E+00 -.422E-03 -.348E-02 -.167E-02
0.175E+02 0.190E+02 0.810E+02 -.191E+02 -.214E+02 -.857E+02 0.158E+01 0.247E+01 0.476E+01 -.188E-03 -.179E-02 -.375E-03
-.126E+02 -.492E+02 0.628E+02 0.131E+02 0.520E+02 -.678E+02 -.533E+00 -.279E+01 0.492E+01 0.849E-03 0.170E-03 0.748E-03
-.291E+02 -.624E+02 -.310E+02 0.308E+02 0.652E+02 0.357E+02 -.169E+01 -.281E+01 -.467E+01 -.301E-03 -.668E-03 0.101E-02
-.361E+02 0.746E+02 -.171E+02 0.404E+02 -.781E+02 0.179E+02 -.422E+01 0.356E+01 -.828E+00 -.104E-02 -.102E-02 -.129E-02
0.371E+02 0.196E+02 -.699E+02 -.389E+02 -.178E+02 0.749E+02 0.180E+01 -.176E+01 -.499E+01 -.990E-03 0.689E-03 -.864E-03
0.606E+02 0.598E+02 0.233E+02 -.648E+02 -.626E+02 -.258E+02 0.420E+01 0.279E+01 0.254E+01 -.111E-02 0.162E-02 -.614E-03
-.411E+02 0.740E+02 -.558E+01 0.416E+02 -.795E+02 0.609E+01 -.451E+00 0.553E+01 -.516E+00 0.176E-02 0.105E-02 0.879E-03
-.483E+02 -.380E+01 0.649E+02 0.489E+02 0.514E+01 -.703E+02 -.544E+00 -.135E+01 0.537E+01 -.289E-03 0.461E-03 0.745E-04
-.799E+02 -.200E+02 -.324E+02 0.841E+02 0.224E+02 0.353E+02 -.426E+01 -.240E+01 -.282E+01 -.328E-03 0.206E-02 -.158E-02
0.758E+02 0.348E+02 -.102E+02 -.791E+02 -.392E+02 0.102E+02 0.336E+01 0.442E+01 -.627E-01 0.398E-03 0.355E-04 0.598E-03
0.450E+02 -.525E+02 -.552E+02 -.466E+02 0.559E+02 0.594E+02 0.155E+01 -.347E+01 -.419E+01 0.384E-04 0.469E-03 -.663E-03
0.456E+02 -.487E+02 0.485E+02 -.464E+02 0.514E+02 -.533E+02 0.710E+00 -.269E+01 0.482E+01 -.549E-05 -.155E-02 -.824E-03
0.759E+02 0.143E+03 0.205E+03 -.784E+02 -.142E+03 -.239E+03 0.252E+01 -.137E+01 0.339E+02 0.833E-02 0.165E-02 -.203E-01
-.142E+03 -.238E+02 -.209E+03 0.137E+03 0.332E+02 0.242E+03 0.491E+01 -.940E+01 -.331E+02 -.176E-01 -.125E-01 -.508E-02
0.232E+02 -.119E+03 -.228E+03 -.430E+01 0.125E+03 0.258E+03 -.189E+02 -.564E+01 -.294E+02 -.744E-02 -.309E-02 0.326E-02
-----------------------------------------------------------------------------------------------
0.716E+01 0.862E+01 0.249E+02 0.000E+00 0.142E-13 0.171E-12 -.716E+01 -.861E+01 -.249E+02 -.175E-01 -.113E-01 -.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24626 10.43532 10.27922 -0.014693 0.011273 0.007925
6.44493 11.39556 8.69677 0.005628 -0.001125 0.011215
6.94205 12.64045 8.63675 -0.017679 -0.033011 -0.001257
5.17094 7.94226 10.62017 0.003847 0.010305 -0.011260
8.87861 9.77861 10.54304 0.010172 0.005263 -0.005686
3.95934 11.56457 11.19609 0.002874 0.002447 -0.006565
6.13641 10.91536 7.76037 0.002105 0.007324 0.000702
7.04592 13.18019 7.69101 0.003502 0.020067 -0.018048
7.26720 13.17894 9.53203 0.007232 0.002833 0.017083
6.00764 7.24331 10.78248 0.010181 0.001405 0.006610
4.81745 8.29969 11.60176 0.001453 0.012605 0.006437
4.35190 7.40086 10.12462 -0.003692 -0.013271 0.004231
8.96241 8.68340 10.64367 -0.004847 0.007274 -0.010725
8.97380 10.04607 9.47604 -0.003146 -0.002120 0.017415
9.70944 10.24629 11.09327 -0.011304 -0.017058 -0.002616
3.29760 10.68140 11.20729 -0.003382 0.008185 -0.007004
3.65861 12.23937 12.01089 0.008091 -0.010062 -0.002423
3.82584 12.09272 10.23570 0.005809 -0.000143 0.008733
5.57149 9.01603 9.76887 -0.003434 -0.013074 0.002803
7.65527 10.24192 11.10756 0.000619 0.004022 -0.011618
5.31869 11.19303 11.41337 0.000663 -0.003140 -0.005952
-----------------------------------------------------------------------------------
total drift: -0.011917 -0.001266 -0.010860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5405095561 eV
energy without entropy= -116.5524933766 energy(sigma->0) = -116.54450416
d Force = 0.2135370E-03[ 0.126E-03, 0.301E-03] d Energy = 0.2152997E-03-0.176E-05
d Force =-0.1746040E+00[-0.173E+00,-0.176E+00] d Ewald =-0.1746041E+00 0.823E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000215 1 .order -0.000214 -0.000301 -0.000126
(g-gl).g = 0.644E-03 g.g = 0.714E-03 gl.gl = 0.665E-03
g(Force) = 0.714E-03 g(Stress)= 0.000E+00 ortho = 0.352E-04
gamma = 0.96744
trial = 0.40263
opt step = 0.69288 (harmonic = 0.69288) maximal distance =0.00382100
next E = -116.540553 (d E = -0.00026)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2335208E-04 (-0.2559713E-02)
number of electron 53.9999962 magnetization 0.0000000
augmentation part 2.4840739 magnetization -0.0000000
free energy = -0.116540534719E+03 energy without entropy= -0.116552517499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2619714E-04 (-0.4175337E-04)
number of electron 53.9999962 magnetization 0.0000000
augmentation part 2.4841242 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
1.3286
free energy = -0.116540560916E+03 energy without entropy= -0.116552538251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3008954E-06 (-0.1644027E-05)
number of electron 53.9999962 magnetization 0.0000000
augmentation part 2.4841242 magnetization 0.0000000
free energy = -0.116540561217E+03 energy without entropy= -0.116552537185E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7821 2 -58.4148 3 -58.8310 4 -59.5791 5 -59.5322
6 -59.5317 7 -41.8869 8 -42.0469 9 -42.0164 10 -41.8452
11 -41.8857 12 -41.8605 13 -41.7745 14 -41.8183 15 -41.7675
16 -41.7919 17 -41.7991 18 -41.7972 19 -80.3289 20 -80.2519
21 -80.2456
E-fermi : -6.0552 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 -25.4538 1.00000
2 -24.8082 1.00000
3 -24.7617 1.00000
4 -18.7717 1.00000
5 -17.1380 1.00000
6 -16.7172 1.00000
7 -16.4176 1.00000
8 -14.1596 1.00000
9 -12.9141 1.00000
10 -11.8604 1.00000
11 -11.5724 1.00000
12 -11.3705 1.00000
13 -10.8745 1.00000
14 -10.8192 1.00000
15 -10.6700 1.00000
16 -10.5018 1.00000
17 -10.4265 1.00000
18 -10.2256 1.00000
19 -9.6562 1.00000
20 -8.2785 1.00000
21 -7.7444 1.00000
22 -7.5263 1.00000
23 -6.9020 1.00000
24 -6.8000 1.00000
25 -6.7063 1.00002
26 -6.5968 1.00044
27 -6.2231 0.99954
28 -1.6141 -0.00000
29 -0.5461 0.00000
30 -0.1838 0.00000
31 -0.1526 0.00000
32 0.0451 0.00000
33 0.1035 0.00000
34 0.1068 0.00000
35 0.2367 0.00000
36 0.2905 0.00000
37 0.2965 0.00000
38 0.3601 0.00000
39 0.4576 0.00000
40 0.4618 0.00000
41 0.4645 0.00000
42 0.4766 0.00000
43 0.5016 0.00000
44 0.5170 0.00000
45 0.5473 0.00000
46 0.5888 0.00000
47 0.6433 0.00000
48 0.6696 0.00000
49 0.6899 0.00000
50 0.7108 0.00000
51 0.7411 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 -25.4538 1.00000
2 -24.8082 1.00000
3 -24.7617 1.00000
4 -18.7717 1.00000
5 -17.1380 1.00000
6 -16.7172 1.00000
7 -16.4176 1.00000
8 -14.1596 1.00000
9 -12.9141 1.00000
10 -11.8604 1.00000
11 -11.5724 1.00000
12 -11.3705 1.00000
13 -10.8745 1.00000
14 -10.8192 1.00000
15 -10.6700 1.00000
16 -10.5018 1.00000
17 -10.4265 1.00000
18 -10.2256 1.00000
19 -9.6562 1.00000
20 -8.2785 1.00000
21 -7.7444 1.00000
22 -7.5263 1.00000
23 -6.9020 1.00000
24 -6.8000 1.00000
25 -6.7063 1.00002
26 -6.5968 1.00044
27 -6.2231 0.99954
28 -1.6141 -0.00000
29 -0.5461 0.00000
30 -0.1838 0.00000
31 -0.1526 0.00000
32 0.0451 0.00000
33 0.1035 0.00000
34 0.1068 0.00000
35 0.2367 0.00000
36 0.2905 0.00000
37 0.2965 0.00000
38 0.3601 0.00000
39 0.4576 0.00000
40 0.4618 0.00000
41 0.4645 0.00000
42 0.4766 0.00000
43 0.5016 0.00000
44 0.5170 0.00000
45 0.5473 0.00000
46 0.5888 0.00000
47 0.6433 0.00000
48 0.6696 0.00000
49 0.6899 0.00000
50 0.7107 0.00000
51 0.7411 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 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.353 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 15.165
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 4.353 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 15.165
total augmentation occupancy for first ion, spin component: 1
11.554 -5.956 -0.685 1.202 -0.133 0.292 -0.507 0.058
-5.956 3.258 0.502 -0.887 0.095 -0.198 0.343 -0.039
-0.685 0.502 5.192 0.616 0.023 -1.626 -0.312 -0.009
1.202 -0.887 0.616 5.391 0.260 -0.312 -1.686 -0.128
-0.133 0.095 0.023 0.260 5.556 -0.009 -0.128 -1.789
0.292 -0.198 -1.626 -0.312 -0.009 0.533 0.136 0.002
-0.507 0.343 -0.312 -1.686 -0.128 0.136 0.549 0.054
0.058 -0.039 -0.009 -0.128 -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 1159.34314 2147.67512 1310.10043 -15.84749 -203.67547 -233.58986
Hartree 1729.94019 2742.89593 2062.05759 -30.80442 -180.07137 -194.17508
E(xc) -215.73959 -215.44848 -215.61672 0.23737 -0.01542 0.00066
Local -3447.46028 -5458.66479 -3946.20075 46.87228 386.19074 425.89712
n-local -88.11369 -93.86431 -95.62152 -2.05557 -1.53618 -1.85154
augment 13.61610 15.34825 15.71316 0.49532 0.20551 0.44350
Kinetic 844.40201 857.97091 865.42228 1.04941 -1.13240 3.24257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0679640 -3.1432236 -3.2013797 -0.0531049 -0.0345823 -0.0326282
in kB -0.4096185 -0.4196668 -0.4274315 -0.0070903 -0.0046173 -0.0043563
external PRESSURE = -0.4189056 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.321E+02 0.493E+02 0.109E+02 0.330E+02 -.515E+02 0.267E-01 -.940E+00 0.216E+01 -.135E-02 -.740E-03 -.124E-02
0.160E+02 -.430E+01 0.141E+03 -.167E+02 0.197E+01 -.139E+03 0.697E+00 0.233E+01 -.219E+01 0.596E-03 -.711E-03 0.589E-02
-.640E+02 -.184E+03 0.890E+02 0.641E+02 0.185E+03 -.891E+02 -.171E+00 -.423E+00 0.131E+00 0.693E-03 -.250E-03 0.467E-02
0.855E+02 0.214E+03 -.710E+02 -.874E+02 -.219E+03 0.747E+02 0.188E+01 0.511E+01 -.370E+01 -.482E-02 0.306E-02 -.472E-02
-.232E+03 0.661E+02 0.239E+02 0.238E+03 -.682E+02 -.263E+02 -.587E+01 0.211E+01 0.238E+01 0.105E-02 0.450E-02 -.786E-04
0.221E+03 -.953E+02 -.354E+02 -.227E+03 0.972E+02 0.346E+02 0.628E+01 -.189E+01 0.720E+00 -.556E-03 -.192E-02 -.142E-02
0.176E+02 0.190E+02 0.810E+02 -.192E+02 -.215E+02 -.858E+02 0.159E+01 0.247E+01 0.477E+01 -.274E-03 -.109E-02 -.160E-03
-.126E+02 -.492E+02 0.628E+02 0.131E+02 0.521E+02 -.678E+02 -.529E+00 -.279E+01 0.492E+01 0.403E-03 0.979E-04 0.605E-03
-.291E+02 -.624E+02 -.310E+02 0.308E+02 0.652E+02 0.357E+02 -.169E+01 -.281E+01 -.467E+01 -.441E-03 -.435E-03 0.646E-03
-.362E+02 0.746E+02 -.172E+02 0.404E+02 -.781E+02 0.180E+02 -.423E+01 0.356E+01 -.833E+00 -.714E-03 -.668E-03 -.922E-03
0.371E+02 0.196E+02 -.699E+02 -.389E+02 -.178E+02 0.749E+02 0.180E+01 -.176E+01 -.499E+01 -.787E-03 0.758E-03 -.478E-03
0.605E+02 0.599E+02 0.233E+02 -.647E+02 -.627E+02 -.258E+02 0.420E+01 0.279E+01 0.254E+01 -.938E-03 0.117E-02 -.568E-03
-.410E+02 0.740E+02 -.553E+01 0.415E+02 -.795E+02 0.603E+01 -.444E+00 0.552E+01 -.512E+00 0.101E-02 0.726E-03 0.608E-03
-.484E+02 -.386E+01 0.649E+02 0.489E+02 0.521E+01 -.703E+02 -.551E+00 -.136E+01 0.537E+01 -.448E-03 0.422E-03 -.718E-04
-.799E+02 -.199E+02 -.325E+02 0.841E+02 0.223E+02 0.353E+02 -.425E+01 -.238E+01 -.282E+01 -.351E-03 0.154E-02 -.101E-02
0.758E+02 0.348E+02 -.101E+02 -.791E+02 -.392E+02 0.101E+02 0.336E+01 0.442E+01 -.562E-01 0.313E-03 0.256E-03 0.367E-03
0.450E+02 -.524E+02 -.553E+02 -.466E+02 0.558E+02 0.595E+02 0.155E+01 -.347E+01 -.419E+01 0.425E-04 0.273E-03 -.630E-03
0.456E+02 -.488E+02 0.484E+02 -.463E+02 0.515E+02 -.532E+02 0.710E+00 -.269E+01 0.482E+01 -.859E-05 -.109E-02 -.480E-03
0.760E+02 0.143E+03 0.205E+03 -.785E+02 -.142E+03 -.239E+03 0.254E+01 -.140E+01 0.339E+02 0.440E-02 0.274E-02 -.132E-01
-.142E+03 -.241E+02 -.209E+03 0.137E+03 0.335E+02 0.242E+03 0.491E+01 -.945E+01 -.331E+02 -.128E-01 -.676E-02 -.315E-02
0.232E+02 -.119E+03 -.228E+03 -.431E+01 0.125E+03 0.258E+03 -.189E+02 -.565E+01 -.295E+02 -.555E-02 -.124E-02 0.124E-02
-----------------------------------------------------------------------------------------------
0.711E+01 0.869E+01 0.249E+02 -.711E-13 -.284E-13 0.568E-13 -.710E+01 -.870E+01 -.249E+02 -.205E-01 0.623E-03 -.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24595 10.43568 10.27915 0.005040 0.006963 0.004009
6.44470 11.39583 8.69612 0.008710 0.001024 0.038453
6.94188 12.64062 8.63609 -0.021651 -0.034246 -0.007348
5.17191 7.94244 10.62036 -0.010983 0.002468 -0.000666
8.87800 9.77799 10.54275 0.028906 -0.003208 0.013318
3.95943 11.56488 11.19617 -0.001203 -0.005078 -0.004346
6.13605 10.91594 7.76044 -0.004470 -0.002638 -0.019136
7.04506 13.18036 7.69041 0.004898 0.021704 -0.022113
7.26717 13.17922 9.53087 0.010093 0.006597 0.025777
6.00873 7.24441 10.78328 0.021192 -0.006473 0.007633
4.81761 8.29935 11.60171 0.000263 0.014300 0.011412
4.35350 7.40000 10.12505 -0.005566 -0.015069 0.001841
8.96050 8.68224 10.64270 -0.005989 0.017057 -0.014978
8.97454 10.04660 9.47633 -0.004165 -0.001407 0.012549
9.70936 10.24380 11.09467 -0.018816 -0.022596 -0.012516
3.29752 10.68153 11.20607 0.002266 0.013046 -0.007300
3.65833 12.23840 12.01177 0.008316 -0.007891 -0.000257
3.82591 12.09428 10.23658 0.006884 0.001085 0.006077
5.57115 9.01605 9.76961 0.005087 0.004515 -0.010284
7.65563 10.24247 11.10759 -0.021101 0.007498 -0.020466
5.31887 11.19327 11.41326 -0.007711 0.002350 -0.001659
-----------------------------------------------------------------------------------
total drift: -0.011749 -0.003724 -0.010135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5405612168 eV
energy without entropy= -116.5525371855 energy(sigma->0) = -116.54455321
d Force = 0.4799149E-04[ 0.509E-05, 0.909E-04] d Energy = 0.5166064E-04-0.367E-05
d Force =-0.1238195E+00[-0.123E+00,-0.125E+00] d Ewald =-0.1238195E+00 0.283E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1232260E-03 (-0.4374260E-02)
number of electron 53.9999963 magnetization 0.0000000
augmentation part 2.4843582 magnetization -0.0000000
free energy = -0.116540684142E+03 energy without entropy= -0.116552662482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4684950E-04 (-0.7246379E-04)
number of electron 53.9999963 magnetization 0.0000000
augmentation part 2.4843856 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
1.4592
free energy = -0.116540730991E+03 energy without entropy= -0.116552704485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4132439E-06 (-0.2826213E-05)
number of electron 53.9999963 magnetization 0.0000000
augmentation part 2.4843856 magnetization -0.0000000
free energy = -0.116540731405E+03 energy without entropy= -0.116552706316E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7829 2 -58.4129 3 -58.8321 4 -59.5783 5 -59.5305
6 -59.5322 7 -41.8834 8 -42.0404 9 -42.0074 10 -41.8415
11 -41.8825 12 -41.8591 13 -41.7750 14 -41.8202 15 -41.7735
16 -41.7937 17 -41.8009 18 -41.8008 19 -80.3304 20 -80.2506
21 -80.2480
E-fermi : -6.0560 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 -25.4560 1.00000
2 -24.8106 1.00000
3 -24.7630 1.00000
4 -18.7761 1.00000
5 -17.1397 1.00000
6 -16.7165 1.00000
7 -16.4201 1.00000
8 -14.1555 1.00000
9 -12.9146 1.00000
10 -11.8629 1.00000
11 -11.5734 1.00000
12 -11.3698 1.00000
13 -10.8758 1.00000
14 -10.8201 1.00000
15 -10.6716 1.00000
16 -10.5017 1.00000
17 -10.4276 1.00000
18 -10.2266 1.00000
19 -9.6563 1.00000
20 -8.2771 1.00000
21 -7.7432 1.00000
22 -7.5274 1.00000
23 -6.9050 1.00000
24 -6.7998 1.00000
25 -6.7054 1.00002
26 -6.5978 1.00043
27 -6.2239 0.99954
28 -1.6097 -0.00000
29 -0.5457 0.00000
30 -0.1830 0.00000
31 -0.1523 0.00000
32 0.0450 0.00000
33 0.1029 0.00000
34 0.1061 0.00000
35 0.2367 0.00000
36 0.2897 0.00000
37 0.2973 0.00000
38 0.3623 0.00000
39 0.4561 0.00000
40 0.4610 0.00000
41 0.4652 0.00000
42 0.4765 0.00000
43 0.5016 0.00000
44 0.5163 0.00000
45 0.5495 0.00000
46 0.5899 0.00000
47 0.6444 0.00000
48 0.6704 0.00000
49 0.6864 0.00000
50 0.7108 0.00000
51 0.7389 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 -25.4560 1.00000
2 -24.8106 1.00000
3 -24.7630 1.00000
4 -18.7761 1.00000
5 -17.1397 1.00000
6 -16.7165 1.00000
7 -16.4201 1.00000
8 -14.1555 1.00000
9 -12.9146 1.00000
10 -11.8629 1.00000
11 -11.5734 1.00000
12 -11.3698 1.00000
13 -10.8758 1.00000
14 -10.8201 1.00000
15 -10.6716 1.00000
16 -10.5017 1.00000
17 -10.4276 1.00000
18 -10.2266 1.00000
19 -9.6563 1.00000
20 -8.2771 1.00000
21 -7.7432 1.00000
22 -7.5274 1.00000
23 -6.9050 1.00000
24 -6.7998 1.00000
25 -6.7054 1.00002
26 -6.5978 1.00043
27 -6.2239 0.99954
28 -1.6097 -0.00000
29 -0.5457 0.00000
30 -0.1830 0.00000
31 -0.1523 0.00000
32 0.0450 0.00000
33 0.1029 0.00000
34 0.1061 0.00000
35 0.2367 0.00000
36 0.2897 0.00000
37 0.2973 0.00000
38 0.3623 0.00000
39 0.4561 0.00000
40 0.4610 0.00000
41 0.4652 0.00000
42 0.4765 0.00000
43 0.5016 0.00000
44 0.5163 0.00000
45 0.5495 0.00000
46 0.5899 0.00000
47 0.6444 0.00000
48 0.6704 0.00000
49 0.6864 0.00000
50 0.7108 0.00000
51 0.7388 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
19.638 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 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
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 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.555 -5.957 -0.681 1.206 -0.136 0.291 -0.509 0.059
-5.957 3.259 0.499 -0.889 0.096 -0.197 0.344 -0.039
-0.681 0.499 5.192 0.617 0.021 -1.626 -0.313 -0.008
1.206 -0.889 0.617 5.391 0.256 -0.312 -1.686 -0.126
-0.136 0.096 0.021 0.256 5.556 -0.008 -0.126 -1.790
0.291 -0.197 -1.626 -0.312 -0.008 0.533 0.136 0.002
-0.509 0.344 -0.313 -1.686 -0.126 0.136 0.549 0.053
0.059 -0.039 -0.008 -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 1159.01827 2148.42961 1310.05479 -16.39817 -204.12857 -233.58360
Hartree 1729.76275 2743.32922 2062.15538 -31.26302 -180.29850 -194.16921
E(xc) -215.74683 -215.45356 -215.62358 0.23755 -0.01638 0.00169
Local -3446.98583 -5459.76889 -3946.29100 47.89526 386.83306 425.89793
n-local -88.12403 -93.87474 -95.62585 -2.06739 -1.53482 -1.85931
augment 13.61772 15.34621 15.71472 0.49701 0.20555 0.44288
Kinetic 844.46176 857.97314 865.47451 1.06665 -1.09928 3.22627
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0520361 -3.0748626 -3.1968775 -0.0321024 -0.0389335 -0.0433661
in kB -0.4074919 -0.4105396 -0.4268304 -0.0042861 -0.0051982 -0.0057900
external PRESSURE = -0.4149540 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.321E+02 0.494E+02 0.109E+02 0.330E+02 -.516E+02 0.297E-01 -.960E+00 0.214E+01 -.174E-02 -.136E-03 -.335E-02
0.160E+02 -.410E+01 0.141E+03 -.167E+02 0.174E+01 -.139E+03 0.686E+00 0.232E+01 -.220E+01 -.258E-02 -.688E-02 0.202E-02
-.640E+02 -.184E+03 0.891E+02 0.642E+02 0.185E+03 -.893E+02 -.154E+00 -.387E+00 0.139E+00 -.113E-03 -.222E-02 0.344E-02
0.854E+02 0.214E+03 -.711E+02 -.873E+02 -.219E+03 0.748E+02 0.188E+01 0.510E+01 -.369E+01 -.453E-02 0.208E-02 -.440E-02
-.232E+03 0.662E+02 0.239E+02 0.238E+03 -.684E+02 -.263E+02 -.588E+01 0.211E+01 0.238E+01 0.114E-02 0.365E-02 -.125E-02
0.221E+03 -.953E+02 -.354E+02 -.227E+03 0.972E+02 0.347E+02 0.628E+01 -.189E+01 0.723E+00 -.600E-03 -.151E-02 -.137E-02
0.176E+02 0.190E+02 0.810E+02 -.192E+02 -.215E+02 -.857E+02 0.159E+01 0.247E+01 0.476E+01 0.231E-03 -.367E-03 0.135E-02
-.125E+02 -.493E+02 0.628E+02 0.130E+02 0.520E+02 -.677E+02 -.526E+00 -.279E+01 0.491E+01 0.340E-03 -.225E-03 0.321E-03
-.291E+02 -.624E+02 -.309E+02 0.308E+02 0.652E+02 0.356E+02 -.169E+01 -.281E+01 -.466E+01 -.497E-03 -.646E-03 0.878E-03
-.362E+02 0.745E+02 -.172E+02 0.405E+02 -.781E+02 0.181E+02 -.423E+01 0.355E+01 -.838E+00 -.103E-02 -.587E-03 -.106E-02
0.372E+02 0.196E+02 -.699E+02 -.390E+02 -.179E+02 0.749E+02 0.181E+01 -.175E+01 -.499E+01 -.756E-03 0.567E-03 -.588E-03
0.604E+02 0.600E+02 0.233E+02 -.646E+02 -.628E+02 -.258E+02 0.420E+01 0.280E+01 0.254E+01 -.898E-03 0.137E-02 -.548E-03
-.409E+02 0.741E+02 -.544E+01 0.414E+02 -.796E+02 0.593E+01 -.432E+00 0.552E+01 -.505E+00 0.154E-02 0.716E-03 0.621E-03
-.484E+02 -.395E+01 0.649E+02 0.490E+02 0.531E+01 -.703E+02 -.556E+00 -.136E+01 0.538E+01 -.432E-03 0.973E-04 -.180E-04
-.799E+02 -.197E+02 -.326E+02 0.842E+02 0.221E+02 0.355E+02 -.426E+01 -.237E+01 -.284E+01 0.148E-03 0.172E-02 -.104E-02
0.758E+02 0.348E+02 -.999E+01 -.791E+02 -.392E+02 0.100E+02 0.336E+01 0.442E+01 -.474E-01 0.186E-03 0.970E-04 0.569E-03
0.451E+02 -.523E+02 -.554E+02 -.466E+02 0.557E+02 0.596E+02 0.155E+01 -.346E+01 -.420E+01 -.654E-04 0.463E-03 -.598E-03
0.456E+02 -.489E+02 0.484E+02 -.463E+02 0.516E+02 -.532E+02 0.711E+00 -.271E+01 0.481E+01 0.656E-05 -.117E-02 -.796E-03
0.761E+02 0.143E+03 0.205E+03 -.786E+02 -.142E+03 -.239E+03 0.255E+01 -.144E+01 0.339E+02 0.452E-02 0.328E-02 -.120E-01
-.142E+03 -.244E+02 -.208E+03 0.137E+03 0.339E+02 0.241E+03 0.487E+01 -.950E+01 -.331E+02 0.461E-03 -.114E-01 0.123E-02
0.232E+02 -.119E+03 -.228E+03 -.433E+01 0.125E+03 0.258E+03 -.189E+02 -.565E+01 -.295E+02 -.352E-02 -.219E-02 0.141E-02
-----------------------------------------------------------------------------------------------
0.712E+01 0.879E+01 0.249E+02 0.000E+00 -.711E-13 -.568E-13 -.712E+01 -.878E+01 -.249E+02 -.818E-02 -.133E-01 -.152E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24565 10.43630 10.27916 0.015960 -0.006574 -0.001161
6.44459 11.39621 8.69610 -0.015137 -0.047240 0.023082
6.94117 12.64009 8.63505 0.012769 0.047660 0.001262
5.17294 7.94272 10.62060 -0.011182 -0.013900 0.018414
8.87785 9.77709 10.54265 0.004607 -0.006715 0.015195
3.95952 11.56518 11.19617 -0.002571 -0.006667 0.001894
6.13547 10.91665 7.76010 -0.004641 -0.005078 -0.011931
7.04403 13.18107 7.68912 0.001283 0.004477 -0.003649
7.26736 13.17974 9.52991 0.002115 -0.006431 0.006123
6.01065 7.24573 10.78452 0.019123 -0.004991 0.006170
4.81782 8.29921 11.60190 -0.000718 0.013775 0.010791
4.35550 7.39852 10.12566 -0.007120 -0.014604 -0.001053
8.95782 8.68109 10.64107 -0.005978 0.015280 -0.016201
8.97543 10.04728 9.47700 -0.001377 0.000218 0.005636
9.70883 10.23998 11.09626 -0.003997 -0.013575 -0.005304
3.29746 10.68199 11.20430 0.003675 0.010185 -0.007983
3.65815 12.23694 12.01293 0.006491 -0.004522 0.002430
3.82615 12.09636 10.23788 0.006599 0.004625 -0.001608
5.57082 9.01616 9.77036 0.012142 0.025480 -0.024843
7.65564 10.24336 11.10718 -0.017992 0.002984 -0.020745
5.31895 11.19365 11.41308 -0.014051 0.005616 0.003481
-----------------------------------------------------------------------------------
total drift: -0.007939 -0.005108 -0.004915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5407314046 eV
energy without entropy= -116.5527063156 energy(sigma->0) = -116.54472304
d Force = 0.1654682E-03[ 0.752E-04, 0.256E-03] d Energy = 0.1701878E-03-0.472E-05
d Force =-0.3839758E+00[-0.382E+00,-0.386E+00] d Ewald =-0.3839762E+00 0.359E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000170 1 .order -0.000165 -0.000256 -0.000075
(g-gl).g = 0.597E-03 g.g = 0.541E-03 gl.gl = 0.714E-03
g(Force) = 0.541E-03 g(Stress)= 0.000E+00 ortho = 0.175E-04
gamma = 0.83713
trial = 0.46068
opt step = 0.65235 (harmonic = 0.65235) maximal distance =0.00295576
next E = -116.540742 (d E = -0.00018)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1366283E-04 (-0.7465306E-03)
number of electron 53.9999964 magnetization 0.0000000
augmentation part 2.4845176 magnetization 0.0000000
free energy = -0.116540744654E+03 energy without entropy= -0.116552720184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7592198E-05 (-0.1190056E-04)
number of electron 53.9999964 magnetization -0.0000000
augmentation part 2.4845126 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
1.5121
free energy = -0.116540752246E+03 energy without entropy= -0.116552724751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1048344E-05 (-0.4690364E-06)
number of electron 53.9999964 magnetization -0.0000000
augmentation part 2.4845126 magnetization 0.0000000
free energy = -0.116540753295E+03 energy without entropy= -0.116552725850E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4130 3 -58.8321 4 -59.5777 5 -59.5305
6 -59.5327 7 -41.8825 8 -42.0373 9 -42.0042 10 -41.8392
11 -41.8808 12 -41.8588 13 -41.7749 14 -41.8214 15 -41.7765
16 -41.7947 17 -41.8017 18 -41.8023 19 -80.3308 20 -80.2495
21 -80.2493
E-fermi : -6.0562 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 -25.4569 1.00000
2 -24.8114 1.00000
3 -24.7636 1.00000
4 -18.7779 1.00000
5 -17.1404 1.00000
6 -16.7161 1.00000
7 -16.4213 1.00000
8 -14.1540 1.00000
9 -12.9149 1.00000
10 -11.8638 1.00000
11 -11.5740 1.00000
12 -11.3697 1.00000
13 -10.8763 1.00000
14 -10.8204 1.00000
15 -10.6724 1.00000
16 -10.5017 1.00000
17 -10.4280 1.00000
18 -10.2272 1.00000
19 -9.6564 1.00000
20 -8.2767 1.00000
21 -7.7426 1.00000
22 -7.5279 1.00000
23 -6.9064 1.00000
24 -6.7998 1.00000
25 -6.7050 1.00002
26 -6.5984 1.00043
27 -6.2242 0.99955
28 -1.6081 -0.00000
29 -0.5454 0.00000
30 -0.1836 0.00000
31 -0.1514 0.00000
32 0.0452 0.00000
33 0.1027 0.00000
34 0.1060 0.00000
35 0.2362 0.00000
36 0.2913 0.00000
37 0.2987 0.00000
38 0.3634 0.00000
39 0.4565 0.00000
40 0.4618 0.00000
41 0.4653 0.00000
42 0.4771 0.00000
43 0.5022 0.00000
44 0.5165 0.00000
45 0.5504 0.00000
46 0.5918 0.00000
47 0.6463 0.00000
48 0.6717 0.00000
49 0.6851 0.00000
50 0.7138 0.00000
51 0.7379 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 -25.4569 1.00000
2 -24.8114 1.00000
3 -24.7636 1.00000
4 -18.7779 1.00000
5 -17.1404 1.00000
6 -16.7161 1.00000
7 -16.4213 1.00000
8 -14.1540 1.00000
9 -12.9149 1.00000
10 -11.8638 1.00000
11 -11.5740 1.00000
12 -11.3697 1.00000
13 -10.8763 1.00000
14 -10.8204 1.00000
15 -10.6724 1.00000
16 -10.5017 1.00000
17 -10.4280 1.00000
18 -10.2272 1.00000
19 -9.6564 1.00000
20 -8.2767 1.00000
21 -7.7426 1.00000
22 -7.5279 1.00000
23 -6.9064 1.00000
24 -6.7998 1.00000
25 -6.7050 1.00002
26 -6.5984 1.00043
27 -6.2242 0.99955
28 -1.6081 -0.00000
29 -0.5454 0.00000
30 -0.1836 0.00000
31 -0.1514 0.00000
32 0.0452 0.00000
33 0.1027 0.00000
34 0.1060 0.00000
35 0.2362 0.00000
36 0.2913 0.00000
37 0.2987 0.00000
38 0.3634 0.00000
39 0.4565 0.00000
40 0.4618 0.00000
41 0.4653 0.00000
42 0.4771 0.00000
43 0.5022 0.00000
44 0.5165 0.00000
45 0.5504 0.00000
46 0.5918 0.00000
47 0.6463 0.00000
48 0.6717 0.00000
49 0.6851 0.00000
50 0.7138 0.00000
51 0.7379 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 -0.011 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 15.165
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 15.165
total augmentation occupancy for first ion, spin component: 1
11.557 -5.958 -0.679 1.208 -0.136 0.290 -0.510 0.059
-5.958 3.259 0.498 -0.890 0.097 -0.197 0.345 -0.040
-0.679 0.498 5.192 0.617 0.021 -1.626 -0.313 -0.008
1.208 -0.890 0.617 5.392 0.254 -0.312 -1.686 -0.126
-0.136 0.097 0.021 0.254 5.557 -0.008 -0.126 -1.790
0.290 -0.197 -1.626 -0.312 -0.008 0.533 0.136 0.002
-0.510 0.345 -0.313 -1.686 -0.126 0.136 0.549 0.053
0.059 -0.040 -0.008 -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 1158.88232 2148.74335 1310.03576 -16.62738 -204.31752 -233.58088
Hartree 1729.69246 2743.50669 2062.20197 -31.45323 -180.39122 -194.16765
E(xc) -215.74977 -215.45560 -215.62635 0.23768 -0.01678 0.00207
Local -3446.78996 -5460.22387 -3946.33651 48.32104 387.09875 425.89973
n-local -88.12424 -93.87924 -95.62747 -2.07191 -1.53368 -1.86186
augment 13.61827 15.34535 15.71523 0.49776 0.20554 0.44267
Kinetic 844.48754 857.97633 865.49630 1.07408 -1.08584 3.22026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0392444 -3.0428419 -3.1969168 -0.0219482 -0.0407541 -0.0456506
in kB -0.4057840 -0.4062644 -0.4268356 -0.0029304 -0.0054413 -0.0060950
external PRESSURE = -0.4129613 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.320E+02 0.495E+02 0.109E+02 0.330E+02 -.516E+02 0.282E-01 -.968E+00 0.213E+01 -.532E-03 -.192E-03 -.117E-02
0.160E+02 -.403E+01 0.141E+03 -.167E+02 0.165E+01 -.139E+03 0.681E+00 0.232E+01 -.221E+01 -.127E-02 -.281E-02 0.104E-02
-.640E+02 -.184E+03 0.892E+02 0.642E+02 0.185E+03 -.894E+02 -.149E+00 -.374E+00 0.142E+00 -.448E-03 -.969E-03 0.135E-02
0.854E+02 0.214E+03 -.711E+02 -.873E+02 -.219E+03 0.748E+02 0.188E+01 0.510E+01 -.369E+01 -.145E-02 0.148E-02 -.194E-02
-.232E+03 0.663E+02 0.239E+02 0.238E+03 -.684E+02 -.263E+02 -.588E+01 0.211E+01 0.238E+01 0.321E-03 0.158E-02 -.171E-03
0.221E+03 -.953E+02 -.354E+02 -.227E+03 0.972E+02 0.347E+02 0.628E+01 -.189E+01 0.724E+00 -.744E-03 -.279E-03 -.659E-03
0.176E+02 0.190E+02 0.810E+02 -.192E+02 -.215E+02 -.857E+02 0.159E+01 0.247E+01 0.476E+01 0.232E-04 -.184E-03 0.485E-03
-.125E+02 -.493E+02 0.628E+02 0.130E+02 0.520E+02 -.677E+02 -.525E+00 -.279E+01 0.490E+01 0.741E-04 -.330E-04 0.538E-04
-.291E+02 -.624E+02 -.309E+02 0.308E+02 0.652E+02 0.355E+02 -.169E+01 -.281E+01 -.465E+01 -.243E-03 -.225E-03 0.424E-03
-.362E+02 0.745E+02 -.172E+02 0.405E+02 -.781E+02 0.181E+02 -.423E+01 0.355E+01 -.840E+00 -.329E-03 -.155E-03 -.442E-03
0.372E+02 0.196E+02 -.699E+02 -.390E+02 -.179E+02 0.749E+02 0.181E+01 -.175E+01 -.499E+01 -.239E-03 0.361E-03 -.214E-03
0.604E+02 0.600E+02 0.233E+02 -.646E+02 -.628E+02 -.258E+02 0.419E+01 0.281E+01 0.254E+01 -.364E-03 0.618E-03 -.282E-03
-.409E+02 0.741E+02 -.540E+01 0.413E+02 -.796E+02 0.589E+01 -.426E+00 0.553E+01 -.502E+00 0.649E-03 0.267E-03 0.309E-03
-.485E+02 -.399E+01 0.649E+02 0.490E+02 0.535E+01 -.703E+02 -.558E+00 -.137E+01 0.538E+01 -.180E-03 0.413E-04 -.662E-04
-.799E+02 -.197E+02 -.327E+02 0.842E+02 0.220E+02 0.355E+02 -.426E+01 -.237E+01 -.284E+01 0.948E-04 0.699E-03 -.354E-03
0.758E+02 0.347E+02 -.994E+01 -.792E+02 -.392E+02 0.998E+01 0.336E+01 0.442E+01 -.436E-01 0.324E-04 0.136E-03 0.228E-03
0.451E+02 -.523E+02 -.554E+02 -.466E+02 0.557E+02 0.596E+02 0.155E+01 -.346E+01 -.421E+01 -.777E-04 0.221E-03 -.262E-03
0.456E+02 -.489E+02 0.483E+02 -.463E+02 0.517E+02 -.532E+02 0.711E+00 -.271E+01 0.481E+01 -.623E-04 -.446E-03 -.322E-03
0.761E+02 0.143E+03 0.205E+03 -.787E+02 -.141E+03 -.239E+03 0.256E+01 -.146E+01 0.339E+02 0.170E-02 0.190E-02 -.424E-02
-.142E+03 -.245E+02 -.208E+03 0.137E+03 0.340E+02 0.241E+03 0.486E+01 -.952E+01 -.331E+02 -.531E-03 -.404E-02 0.628E-03
0.232E+02 -.119E+03 -.228E+03 -.433E+01 0.125E+03 0.258E+03 -.189E+02 -.565E+01 -.295E+02 -.119E-02 -.757E-03 0.324E-03
-----------------------------------------------------------------------------------------------
0.712E+01 0.881E+01 0.249E+02 -.142E-13 0.853E-13 -.568E-13 -.713E+01 -.882E+01 -.249E+02 -.476E-02 -.279E-02 -.529E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24552 10.43656 10.27916 0.017308 -0.012631 -0.004831
6.44454 11.39637 8.69609 -0.025815 -0.067672 0.016260
6.94087 12.63987 8.63462 0.026034 0.081014 0.004252
5.17337 7.94284 10.62069 -0.011585 -0.020730 0.026744
8.87778 9.77672 10.54261 -0.005368 -0.009514 0.015859
3.95956 11.56530 11.19617 -0.002917 -0.006969 0.004870
6.13523 10.91695 7.75996 -0.004131 -0.005493 -0.007973
7.04360 13.18137 7.68859 -0.000117 -0.002963 0.004111
7.26744 13.17996 9.52950 -0.001166 -0.012212 -0.002244
6.01145 7.24628 10.78503 0.018401 -0.004213 0.005708
4.81791 8.29916 11.60198 -0.000779 0.013448 0.010491
4.35634 7.39790 10.12591 -0.006976 -0.014124 -0.001848
8.95671 8.68061 10.64039 -0.005817 0.014218 -0.016687
8.97580 10.04757 9.47728 0.000227 0.000700 0.003052
9.70861 10.23839 11.09692 0.002703 -0.010058 -0.001978
3.29743 10.68218 11.20356 0.004459 0.008871 -0.008126
3.65807 12.23634 12.01341 0.005950 -0.003048 0.003859
3.82625 12.09723 10.23842 0.006751 0.006333 -0.004828
5.57069 9.01621 9.77067 0.015489 0.034079 -0.029624
7.65564 10.24373 11.10700 -0.016334 0.003120 -0.023052
5.31898 11.19380 11.41300 -0.016314 0.007845 0.005984
-----------------------------------------------------------------------------------
total drift: -0.012691 -0.005142 -0.006681
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5407532947 eV
energy without entropy= -116.5527258501 energy(sigma->0) = -116.54474415
d Force = 0.1787302E-04[ 0.448E-05, 0.313E-04] d Energy = 0.2189013E-04-0.402E-05
d Force =-0.1587399E+00[-0.158E+00,-0.159E+00] d Ewald =-0.1587399E+00 0.270E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1194722E-03 (-0.1527355E-02)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4845589 magnetization -0.0000000
free energy = -0.116540871719E+03 energy without entropy= -0.116552842891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1459305E-04 (-0.2368753E-04)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4845117 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
1.3813
free energy = -0.116540886312E+03 energy without entropy= -0.116552856495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4231460E-06 (-0.9824369E-06)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4845117 magnetization 0.0000000
free energy = -0.116540886735E+03 energy without entropy= -0.116552857245E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4139 3 -58.8336 4 -59.5783 5 -59.5302
6 -59.5319 7 -41.8819 8 -42.0375 9 -42.0033 10 -41.8379
11 -41.8806 12 -41.8583 13 -41.7778 14 -41.8216 15 -41.7805
16 -41.7960 17 -41.8021 18 -41.8026 19 -80.3309 20 -80.2491
21 -80.2489
E-fermi : -6.0565 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 -25.4570 1.00000
2 -24.8108 1.00000
3 -24.7638 1.00000
4 -18.7754 1.00000
5 -17.1413 1.00000
6 -16.7164 1.00000
7 -16.4226 1.00000
8 -14.1547 1.00000
9 -12.9149 1.00000
10 -11.8637 1.00000
11 -11.5744 1.00000
12 -11.3696 1.00000
13 -10.8760 1.00000
14 -10.8201 1.00000
15 -10.6733 1.00000
16 -10.5019 1.00000
17 -10.4283 1.00000
18 -10.2278 1.00000
19 -9.6536 1.00000
20 -8.2783 1.00000
21 -7.7437 1.00000
22 -7.5283 1.00000
23 -6.9052 1.00000
24 -6.8004 1.00000
25 -6.7046 1.00002
26 -6.5991 1.00043
27 -6.2245 0.99955
28 -1.6107 -0.00000
29 -0.5457 0.00000
30 -0.1844 0.00000
31 -0.1518 0.00000
32 0.0447 0.00000
33 0.1026 0.00000
34 0.1062 0.00000
35 0.2364 0.00000
36 0.2931 0.00000
37 0.2990 0.00000
38 0.3635 0.00000
39 0.4582 0.00000
40 0.4618 0.00000
41 0.4647 0.00000
42 0.4779 0.00000
43 0.5014 0.00000
44 0.5161 0.00000
45 0.5512 0.00000
46 0.5930 0.00000
47 0.6494 0.00000
48 0.6720 0.00000
49 0.6858 0.00000
50 0.7150 0.00000
51 0.7391 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 -25.4570 1.00000
2 -24.8108 1.00000
3 -24.7638 1.00000
4 -18.7754 1.00000
5 -17.1413 1.00000
6 -16.7164 1.00000
7 -16.4226 1.00000
8 -14.1547 1.00000
9 -12.9149 1.00000
10 -11.8637 1.00000
11 -11.5744 1.00000
12 -11.3696 1.00000
13 -10.8760 1.00000
14 -10.8201 1.00000
15 -10.6733 1.00000
16 -10.5019 1.00000
17 -10.4283 1.00000
18 -10.2278 1.00000
19 -9.6536 1.00000
20 -8.2783 1.00000
21 -7.7437 1.00000
22 -7.5283 1.00000
23 -6.9052 1.00000
24 -6.8004 1.00000
25 -6.7046 1.00002
26 -6.5991 1.00043
27 -6.2245 0.99955
28 -1.6107 -0.00000
29 -0.5457 0.00000
30 -0.1844 0.00000
31 -0.1518 0.00000
32 0.0447 0.00000
33 0.1026 0.00000
34 0.1062 0.00000
35 0.2364 0.00000
36 0.2931 0.00000
37 0.2990 0.00000
38 0.3635 0.00000
39 0.4582 0.00000
40 0.4618 0.00000
41 0.4647 0.00000
42 0.4779 0.00000
43 0.5014 0.00000
44 0.5161 0.00000
45 0.5512 0.00000
46 0.5930 0.00000
47 0.6494 0.00000
48 0.6720 0.00000
49 0.6858 0.00000
50 0.7150 0.00000
51 0.7391 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 -0.008 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
11.563 -5.961 -0.679 1.207 -0.134 0.290 -0.509 0.058
-5.961 3.261 0.498 -0.890 0.095 -0.197 0.345 -0.039
-0.679 0.498 5.194 0.616 0.021 -1.627 -0.312 -0.008
1.207 -0.890 0.616 5.395 0.255 -0.312 -1.687 -0.126
-0.134 0.095 0.021 0.255 5.561 -0.008 -0.126 -1.791
0.290 -0.197 -1.627 -0.312 -0.008 0.533 0.136 0.002
-0.509 0.345 -0.312 -1.687 -0.126 0.136 0.549 0.053
0.058 -0.039 -0.008 -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 1158.77261 2148.91587 1310.06887 -17.05606 -204.48136 -233.45687
Hartree 1729.58015 2743.68901 2062.24111 -31.75200 -180.48812 -194.15991
E(xc) -215.75037 -215.45594 -215.62694 0.23723 -0.01699 0.00255
Local -3446.56665 -5460.58788 -3946.41183 49.02842 387.35332 425.79232
n-local -88.11940 -93.87531 -95.62550 -2.07632 -1.53730 -1.86200
augment 13.61902 15.34532 15.71665 0.49901 0.20557 0.44173
Kinetic 844.48862 857.96774 865.50209 1.09184 -1.06884 3.20704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0318808 -3.0570361 -3.1913987 -0.0278807 -0.0337124 -0.0351284
in kB -0.4048009 -0.4081595 -0.4260989 -0.0037225 -0.0045011 -0.0046902
external PRESSURE = -0.4130198 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.321E+02 0.494E+02 0.109E+02 0.330E+02 -.516E+02 0.191E-01 -.964E+00 0.213E+01 0.285E-03 -.576E-03 0.837E-04
0.160E+02 -.409E+01 0.141E+03 -.167E+02 0.173E+01 -.139E+03 0.684E+00 0.233E+01 -.222E+01 0.879E-03 -.630E-03 0.297E-03
-.640E+02 -.184E+03 0.893E+02 0.641E+02 0.185E+03 -.894E+02 -.150E+00 -.380E+00 0.146E+00 0.338E-03 -.244E-02 0.167E-02
0.853E+02 0.214E+03 -.711E+02 -.872E+02 -.219E+03 0.748E+02 0.188E+01 0.510E+01 -.369E+01 -.292E-02 -.228E-03 -.220E-02
-.232E+03 0.664E+02 0.239E+02 0.238E+03 -.685E+02 -.262E+02 -.589E+01 0.212E+01 0.238E+01 0.103E-02 0.295E-02 0.247E-03
0.221E+03 -.953E+02 -.354E+02 -.227E+03 0.972E+02 0.347E+02 0.628E+01 -.189E+01 0.725E+00 -.227E-03 -.121E-02 -.393E-03
0.176E+02 0.190E+02 0.810E+02 -.192E+02 -.214E+02 -.857E+02 0.159E+01 0.246E+01 0.476E+01 0.200E-03 -.326E-03 0.137E-03
-.125E+02 -.492E+02 0.628E+02 0.130E+02 0.520E+02 -.677E+02 -.523E+00 -.279E+01 0.490E+01 0.408E-03 0.129E-03 -.817E-04
-.291E+02 -.624E+02 -.309E+02 0.308E+02 0.652E+02 0.355E+02 -.169E+01 -.280E+01 -.465E+01 0.611E-04 -.711E-04 0.793E-03
-.363E+02 0.745E+02 -.173E+02 0.405E+02 -.780E+02 0.181E+02 -.423E+01 0.354E+01 -.841E+00 -.646E-03 -.533E-03 -.529E-03
0.372E+02 0.196E+02 -.699E+02 -.390E+02 -.179E+02 0.749E+02 0.181E+01 -.175E+01 -.499E+01 -.431E-03 0.248E-04 -.226E-03
0.604E+02 0.601E+02 0.232E+02 -.646E+02 -.629E+02 -.258E+02 0.419E+01 0.281E+01 0.254E+01 -.497E-03 0.640E-03 -.169E-03
-.408E+02 0.742E+02 -.534E+01 0.412E+02 -.797E+02 0.582E+01 -.419E+00 0.553E+01 -.497E+00 0.106E-02 0.197E-03 0.602E-03
-.485E+02 -.404E+01 0.649E+02 0.491E+02 0.541E+01 -.702E+02 -.561E+00 -.137E+01 0.538E+01 -.198E-04 0.549E-04 0.117E-03
-.800E+02 -.196E+02 -.328E+02 0.842E+02 0.219E+02 0.356E+02 -.427E+01 -.236E+01 -.285E+01 0.193E-03 0.115E-02 -.498E-03
0.758E+02 0.348E+02 -.988E+01 -.792E+02 -.392E+02 0.991E+01 0.336E+01 0.442E+01 -.381E-01 -.492E-04 -.323E-03 0.510E-03
0.451E+02 -.522E+02 -.554E+02 -.466E+02 0.557E+02 0.597E+02 0.155E+01 -.345E+01 -.421E+01 -.971E-04 0.396E-03 -.959E-04
0.456E+02 -.490E+02 0.483E+02 -.463E+02 0.517E+02 -.531E+02 0.710E+00 -.272E+01 0.481E+01 -.102E-03 -.639E-03 -.502E-03
0.763E+02 0.143E+03 0.205E+03 -.788E+02 -.141E+03 -.239E+03 0.258E+01 -.146E+01 0.339E+02 0.142E-02 -.452E-02 -.257E-02
-.142E+03 -.246E+02 -.208E+03 0.137E+03 0.342E+02 0.241E+03 0.484E+01 -.955E+01 -.331E+02 0.411E-02 -.861E-02 0.583E-02
0.232E+02 -.119E+03 -.228E+03 -.429E+01 0.125E+03 0.258E+03 -.189E+02 -.566E+01 -.295E+02 0.218E-02 -.416E-02 0.723E-03
-----------------------------------------------------------------------------------------------
0.714E+01 0.884E+01 0.249E+02 0.995E-13 -.426E-13 0.568E-13 -.716E+01 -.883E+01 -.249E+02 0.717E-02 -.187E-01 0.376E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24547 10.43683 10.27913 0.013985 -0.014757 -0.003068
6.44429 11.39610 8.69620 -0.015970 -0.034958 0.000861
6.94065 12.64015 8.63405 0.018875 0.059589 0.009758
5.17388 7.94286 10.62102 -0.006392 -0.020849 0.027655
8.87766 9.77613 10.54266 -0.019961 -0.006070 0.009982
3.95959 11.56543 11.19621 -0.003256 -0.001911 0.005406
6.13487 10.91732 7.75971 -0.004718 -0.008064 -0.004625
7.04301 13.18176 7.68788 -0.000965 -0.007476 0.008253
7.26754 13.18017 9.52893 -0.001798 -0.012178 -0.004799
6.01269 7.24701 10.78578 0.014612 -0.001439 0.004723
4.81803 8.29918 11.60216 -0.001416 0.013210 0.010388
4.35744 7.39695 10.12625 -0.006195 -0.012352 -0.002363
8.95513 8.68005 10.63933 -0.005972 0.007977 -0.015853
8.97632 10.04797 9.47769 0.001953 0.000676 0.002055
9.70832 10.23612 11.09782 0.011101 -0.004616 0.003636
3.29743 10.68251 11.20248 0.002923 0.004410 -0.008280
3.65801 12.23547 12.01411 0.004071 -0.001126 0.005310
3.82644 12.09848 10.23914 0.006244 0.007103 -0.006800
5.57061 9.01652 9.77089 0.012380 0.027251 -0.029261
7.65553 10.24427 11.10660 -0.007144 -0.000125 -0.018683
5.31891 11.19407 11.41294 -0.012356 0.005704 0.005705
-----------------------------------------------------------------------------------
total drift: -0.012208 -0.005244 -0.004501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5408867348 eV
energy without entropy= -116.5528572449 energy(sigma->0) = -116.54487690
d Force = 0.1325455E-03[ 0.111E-03, 0.154E-03] d Energy = 0.1334401E-03-0.895E-06
d Force =-0.9592783E-01[-0.953E-01,-0.966E-01] d Ewald =-0.9592788E-01 0.531E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000133 1 .order -0.000133 -0.000154 -0.000111
(g-gl).g = 0.968E-03 g.g = 0.995E-03 gl.gl = 0.541E-03
g(Force) = 0.995E-03 g(Stress)= 0.000E+00 ortho = 0.234E-04
gamma = 1.79064
trial = 0.14820
opt step = 0.53899 (harmonic = 0.53899) maximal distance =0.00453764
next E = -116.541033 (d E = -0.00028)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4598474E-04 (-0.1063753E-01)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4846261 magnetization 0.0000000
free energy = -0.116540932296E+03 energy without entropy= -0.116552899025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1015229E-03 (-0.1636372E-03)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4845126 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
1.3811
free energy = -0.116541033819E+03 energy without entropy= -0.116552998832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1331131E-05 (-0.6977710E-05)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4845126 magnetization 0.0000000
free energy = -0.116541032488E+03 energy without entropy= -0.116552999243E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4146 3 -58.8376 4 -59.5796 5 -59.5294
6 -59.5295 7 -41.8797 8 -42.0384 9 -42.0006 10 -41.8354
11 -41.8809 12 -41.8574 13 -41.7858 14 -41.8221 15 -41.7907
16 -41.7984 17 -41.8024 18 -41.8024 19 -80.3296 20 -80.2489
21 -80.2486
E-fermi : -6.0572 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 -25.4570 1.00000
2 -24.8087 1.00000
3 -24.7645 1.00000
4 -18.7684 1.00000
5 -17.1435 1.00000
6 -16.7169 1.00000
7 -16.4259 1.00000
8 -14.1560 1.00000
9 -12.9147 1.00000
10 -11.8630 1.00000
11 -11.5753 1.00000
12 -11.3690 1.00000
13 -10.8750 1.00000
14 -10.8191 1.00000
15 -10.6756 1.00000
16 -10.5024 1.00000
17 -10.4286 1.00000
18 -10.2293 1.00000
19 -9.6456 1.00000
20 -8.2821 1.00000
21 -7.7460 1.00000
22 -7.5292 1.00000
23 -6.9017 1.00000
24 -6.8015 1.00000
25 -6.7033 1.00002
26 -6.6004 1.00042
27 -6.2252 0.99956
28 -1.6172 -0.00000
29 -0.5464 0.00000
30 -0.1848 0.00000
31 -0.1546 0.00000
32 0.0440 0.00000
33 0.1033 0.00000
34 0.1072 0.00000
35 0.2377 0.00000
36 0.2968 0.00000
37 0.2997 0.00000
38 0.3637 0.00000
39 0.4615 0.00000
40 0.4621 0.00000
41 0.4639 0.00000
42 0.4796 0.00000
43 0.5012 0.00000
44 0.5168 0.00000
45 0.5553 0.00000
46 0.5939 0.00000
47 0.6528 0.00000
48 0.6724 0.00000
49 0.6912 0.00000
50 0.7148 0.00000
51 0.7447 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 -25.4570 1.00000
2 -24.8087 1.00000
3 -24.7645 1.00000
4 -18.7684 1.00000
5 -17.1435 1.00000
6 -16.7169 1.00000
7 -16.4259 1.00000
8 -14.1560 1.00000
9 -12.9147 1.00000
10 -11.8630 1.00000
11 -11.5753 1.00000
12 -11.3690 1.00000
13 -10.8750 1.00000
14 -10.8191 1.00000
15 -10.6756 1.00000
16 -10.5024 1.00000
17 -10.4286 1.00000
18 -10.2293 1.00000
19 -9.6456 1.00000
20 -8.2821 1.00000
21 -7.7460 1.00000
22 -7.5292 1.00000
23 -6.9017 1.00000
24 -6.8015 1.00000
25 -6.7033 1.00002
26 -6.6004 1.00042
27 -6.2252 0.99956
28 -1.6172 -0.00000
29 -0.5464 0.00000
30 -0.1848 0.00000
31 -0.1546 0.00000
32 0.0439 0.00000
33 0.1033 0.00000
34 0.1072 0.00000
35 0.2377 0.00000
36 0.2968 0.00000
37 0.2997 0.00000
38 0.3637 0.00000
39 0.4615 0.00000
40 0.4621 0.00000
41 0.4638 0.00000
42 0.4796 0.00000
43 0.5012 0.00000
44 0.5169 0.00000
45 0.5553 0.00000
46 0.5939 0.00000
47 0.6528 0.00000
48 0.6724 0.00000
49 0.6912 0.00000
50 0.7148 0.00000
51 0.7447 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 38.252 -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 27.406 -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 15.163 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 -0.679 1.205 -0.127 0.290 -0.509 0.056
-5.971 3.267 0.498 -0.889 0.091 -0.197 0.345 -0.038
-0.679 0.498 5.198 0.614 0.022 -1.628 -0.312 -0.009
1.205 -0.889 0.614 5.401 0.258 -0.311 -1.689 -0.127
-0.127 0.091 0.022 0.258 5.571 -0.009 -0.127 -1.795
0.290 -0.197 -1.628 -0.311 -0.009 0.534 0.136 0.002
-0.509 0.345 -0.312 -1.689 -0.127 0.136 0.550 0.054
0.056 -0.038 -0.009 -0.127 -1.795 0.002 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 1158.47955 2149.36930 1310.15535 -18.18530 -204.91419 -233.12871
Hartree 1729.27094 2744.17234 2062.33721 -32.53282 -180.75040 -194.13960
E(xc) -215.75180 -215.45661 -215.62839 0.23604 -0.01763 0.00385
Local -3445.95776 -5461.55002 -3946.59838 50.88277 388.03236 425.50834
n-local -88.11068 -93.86794 -95.62292 -2.08525 -1.54246 -1.86192
augment 13.62126 15.34530 15.72060 0.50229 0.20571 0.43938
Kinetic 844.49353 857.94298 865.52146 1.13709 -1.02313 3.17219
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0108198 -3.1004989 -3.1709221 -0.0451809 -0.0097372 -0.0064646
in kB -0.4019889 -0.4139624 -0.4233650 -0.0060323 -0.0013001 -0.0008631
external PRESSURE = -0.4131054 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.322E+02 0.494E+02 0.108E+02 0.331E+02 -.516E+02 -.571E-02 -.951E+00 0.214E+01 0.105E-02 -.258E-02 0.416E-03
0.159E+02 -.426E+01 0.141E+03 -.165E+02 0.194E+01 -.139E+03 0.692E+00 0.238E+01 -.226E+01 0.196E-02 -.432E-02 0.141E-02
-.638E+02 -.184E+03 0.894E+02 0.640E+02 0.185E+03 -.896E+02 -.150E+00 -.395E+00 0.154E+00 0.212E-02 -.513E-02 0.461E-02
0.852E+02 0.214E+03 -.711E+02 -.870E+02 -.219E+03 0.748E+02 0.188E+01 0.510E+01 -.369E+01 -.692E-02 -.121E-02 -.492E-02
-.232E+03 0.666E+02 0.237E+02 0.238E+03 -.687E+02 -.261E+02 -.590E+01 0.213E+01 0.237E+01 0.283E-02 0.650E-02 0.495E-03
0.221E+03 -.953E+02 -.354E+02 -.227E+03 0.972E+02 0.347E+02 0.628E+01 -.188E+01 0.725E+00 0.104E-03 -.377E-02 -.729E-03
0.176E+02 0.189E+02 0.810E+02 -.192E+02 -.214E+02 -.858E+02 0.159E+01 0.245E+01 0.477E+01 0.528E-03 -.121E-02 0.245E-03
-.124E+02 -.492E+02 0.627E+02 0.129E+02 0.520E+02 -.676E+02 -.518E+00 -.279E+01 0.489E+01 0.134E-02 0.708E-03 -.658E-03
-.292E+02 -.624E+02 -.308E+02 0.309E+02 0.652E+02 0.355E+02 -.170E+01 -.280E+01 -.465E+01 0.520E-03 0.132E-03 0.254E-02
-.364E+02 0.744E+02 -.173E+02 0.406E+02 -.779E+02 0.182E+02 -.424E+01 0.353E+01 -.846E+00 -.151E-02 -.161E-02 -.123E-02
0.372E+02 0.196E+02 -.699E+02 -.390E+02 -.179E+02 0.749E+02 0.182E+01 -.175E+01 -.499E+01 -.108E-02 -.828E-04 -.364E-03
0.602E+02 0.602E+02 0.232E+02 -.644E+02 -.630E+02 -.258E+02 0.418E+01 0.282E+01 0.254E+01 -.140E-02 0.140E-02 -.393E-03
-.407E+02 0.743E+02 -.518E+01 0.410E+02 -.798E+02 0.565E+01 -.402E+00 0.554E+01 -.483E+00 0.271E-02 0.688E-03 0.154E-02
-.486E+02 -.418E+01 0.648E+02 0.492E+02 0.557E+01 -.702E+02 -.567E+00 -.139E+01 0.537E+01 -.566E-04 -.914E-04 0.652E-03
-.800E+02 -.193E+02 -.330E+02 0.843E+02 0.217E+02 0.358E+02 -.428E+01 -.235E+01 -.287E+01 0.348E-03 0.284E-02 -.143E-02
0.759E+02 0.348E+02 -.970E+01 -.792E+02 -.392E+02 0.971E+01 0.337E+01 0.442E+01 -.235E-01 0.763E-04 -.925E-03 0.140E-02
0.451E+02 -.521E+02 -.556E+02 -.467E+02 0.555E+02 0.598E+02 0.156E+01 -.344E+01 -.422E+01 -.980E-04 0.864E-03 -.298E-03
0.455E+02 -.492E+02 0.482E+02 -.463E+02 0.519E+02 -.530E+02 0.708E+00 -.273E+01 0.480E+01 -.136E-03 -.186E-02 -.112E-02
0.766E+02 0.143E+03 0.205E+03 -.792E+02 -.142E+03 -.239E+03 0.262E+01 -.146E+01 0.338E+02 0.596E-02 -.105E-01 -.678E-02
-.142E+03 -.251E+02 -.208E+03 0.138E+03 0.347E+02 0.241E+03 0.478E+01 -.963E+01 -.330E+02 0.106E-01 -.242E-01 0.141E-01
0.231E+02 -.119E+03 -.228E+03 -.419E+01 0.125E+03 0.258E+03 -.189E+02 -.566E+01 -.295E+02 0.556E-02 -.117E-01 0.169E-02
-----------------------------------------------------------------------------------------------
0.718E+01 0.890E+01 0.249E+02 0.853E-13 0.568E-13 0.114E-12 -.721E+01 -.886E+01 -.249E+02 0.245E-01 -.560E-01 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24533 10.43754 10.27905 0.003746 -0.017734 -0.000381
6.44364 11.39541 8.69648 0.011635 0.053571 -0.039770
6.94006 12.64087 8.63256 -0.001545 0.000286 0.022655
5.17523 7.94291 10.62189 0.007929 -0.022306 0.027937
8.87732 9.77458 10.54281 -0.058470 0.004041 -0.005127
3.95967 11.56575 11.19630 -0.003938 0.012502 0.005837
6.13391 10.91830 7.75904 -0.006185 -0.014436 0.004764
7.04144 13.18278 7.68600 -0.003277 -0.019611 0.019800
7.26780 13.18073 9.52743 -0.003476 -0.012035 -0.010946
6.01595 7.24893 10.78776 0.003858 0.006490 0.002160
4.81834 8.29922 11.60264 -0.003015 0.012279 0.009681
4.36035 7.39443 10.12714 -0.003578 -0.006995 -0.003003
8.95096 8.67856 10.63655 -0.006393 -0.008512 -0.013468
8.97768 10.04901 9.47876 0.006672 0.000819 -0.000313
9.70757 10.23014 11.10019 0.033383 0.009908 0.018835
3.29742 10.68338 11.19963 -0.001576 -0.008012 -0.008230
3.65785 12.23319 12.01594 -0.001069 0.004319 0.009749
3.82694 12.10177 10.24102 0.004906 0.009260 -0.011878
5.57039 9.01735 9.77148 0.003029 0.006508 -0.029114
7.65524 10.24569 11.10553 0.018562 -0.009584 -0.004714
5.31872 11.19479 11.41278 -0.001200 -0.000757 0.005525
-----------------------------------------------------------------------------------
total drift: -0.010653 -0.007615 -0.005506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5410324881 eV
energy without entropy= -116.5529992425 energy(sigma->0) = -116.54502141
d Force = 0.1404137E-03[-0.130E-04, 0.294E-03] d Energy = 0.1457533E-03-0.534E-05
d Force =-0.2468547E+00[-0.242E+00,-0.251E+00] d Ewald =-0.2468557E+00 0.935E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1333362E-03 (-0.2550181E-02)
number of electron 53.9999969 magnetization -0.0000000
augmentation part 2.4845654 magnetization -0.0000000
free energy = -0.116541167155E+03 energy without entropy= -0.116553145419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2294919E-04 (-0.3768900E-04)
number of electron 53.9999969 magnetization -0.0000000
augmentation part 2.4845598 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
1.4863
free energy = -0.116541190105E+03 energy without entropy= -0.116553167893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1070685E-05 (-0.1589987E-05)
number of electron 53.9999969 magnetization -0.0000000
augmentation part 2.4845598 magnetization -0.0000000
free energy = -0.116541191175E+03 energy without entropy= -0.116553167320E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4133 3 -58.8340 4 -59.5816 5 -59.5304
6 -59.5285 7 -41.8785 8 -42.0355 9 -42.0030 10 -41.8374
11 -41.8828 12 -41.8587 13 -41.7859 14 -41.8222 15 -41.7872
16 -41.7976 17 -41.8019 18 -41.8000 19 -80.3301 20 -80.2506
21 -80.2481
E-fermi : -6.0579 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 -25.4574 1.00000
2 -24.8079 1.00000
3 -24.7664 1.00000
4 -18.7665 1.00000
5 -17.1436 1.00000
6 -16.7179 1.00000
7 -16.4252 1.00000
8 -14.1544 1.00000
9 -12.9149 1.00000
10 -11.8618 1.00000
11 -11.5767 1.00000
12 -11.3683 1.00000
13 -10.8743 1.00000
14 -10.8189 1.00000
15 -10.6756 1.00000
16 -10.5029 1.00000
17 -10.4285 1.00000
18 -10.2298 1.00000
19 -9.6441 1.00000
20 -8.2810 1.00000
21 -7.7474 1.00000
22 -7.5294 1.00000
23 -6.9002 1.00000
24 -6.8013 1.00000
25 -6.7036 1.00002
26 -6.6000 1.00043
27 -6.2259 0.99954
28 -1.6153 -0.00000
29 -0.5466 0.00000
30 -0.1847 0.00000
31 -0.1556 0.00000
32 0.0439 0.00000
33 0.1036 0.00000
34 0.1079 0.00000
35 0.2385 0.00000
36 0.2953 0.00000
37 0.3005 0.00000
38 0.3634 0.00000
39 0.4600 0.00000
40 0.4621 0.00000
41 0.4645 0.00000
42 0.4794 0.00000
43 0.5022 0.00000
44 0.5163 0.00000
45 0.5535 0.00000
46 0.5923 0.00000
47 0.6498 0.00000
48 0.6728 0.00000
49 0.6974 0.00000
50 0.7127 0.00000
51 0.7446 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 -25.4574 1.00000
2 -24.8079 1.00000
3 -24.7664 1.00000
4 -18.7665 1.00000
5 -17.1436 1.00000
6 -16.7179 1.00000
7 -16.4252 1.00000
8 -14.1544 1.00000
9 -12.9149 1.00000
10 -11.8618 1.00000
11 -11.5767 1.00000
12 -11.3683 1.00000
13 -10.8743 1.00000
14 -10.8189 1.00000
15 -10.6756 1.00000
16 -10.5029 1.00000
17 -10.4285 1.00000
18 -10.2298 1.00000
19 -9.6441 1.00000
20 -8.2810 1.00000
21 -7.7474 1.00000
22 -7.5294 1.00000
23 -6.9002 1.00000
24 -6.8013 1.00000
25 -6.7036 1.00002
26 -6.6000 1.00043
27 -6.2259 0.99954
28 -1.6153 -0.00000
29 -0.5466 0.00000
30 -0.1847 0.00000
31 -0.1556 0.00000
32 0.0439 0.00000
33 0.1036 0.00000
34 0.1079 0.00000
35 0.2385 0.00000
36 0.2953 0.00000
37 0.3005 0.00000
38 0.3634 0.00000
39 0.4600 0.00000
40 0.4621 0.00000
41 0.4645 0.00000
42 0.4794 0.00000
43 0.5022 0.00000
44 0.5163 0.00000
45 0.5535 0.00000
46 0.5923 0.00000
47 0.6498 0.00000
48 0.6728 0.00000
49 0.6974 0.00000
50 0.7127 0.00000
51 0.7446 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 38.252 -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 15.163 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 -0.010 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 15.163 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
11.585 -5.974 -0.682 1.205 -0.125 0.292 -0.509 0.055
-5.974 3.268 0.499 -0.888 0.090 -0.197 0.344 -0.037
-0.682 0.499 5.200 0.615 0.023 -1.629 -0.312 -0.009
1.205 -0.888 0.615 5.401 0.260 -0.311 -1.689 -0.128
-0.125 0.090 0.023 0.260 5.574 -0.009 -0.128 -1.796
0.292 -0.197 -1.629 -0.311 -0.009 0.534 0.136 0.003
-0.509 0.344 -0.312 -1.689 -0.128 0.136 0.550 0.054
0.055 -0.037 -0.009 -0.128 -1.796 0.003 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 1158.28558 2149.57342 1310.15499 -18.82398 -204.92578 -232.99701
Hartree 1729.01034 2744.34812 2062.41827 -32.92717 -180.86968 -194.12131
E(xc) -215.75151 -215.45681 -215.62825 0.23515 -0.01732 0.00418
Local -3445.49020 -5461.93145 -3946.69220 51.87166 388.18966 425.37751
n-local -88.11166 -93.85943 -95.62607 -2.08334 -1.54324 -1.85552
augment 13.62199 15.34424 15.72143 0.50399 0.20524 0.43828
Kinetic 844.49023 857.92790 865.52149 1.15988 -1.03237 3.15229
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0010875 -3.1098683 -3.1861939 -0.0638207 0.0064987 -0.0015891
in kB -0.4006895 -0.4152134 -0.4254040 -0.0085210 0.0008677 -0.0002122
external PRESSURE = -0.4137690 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.322E+02 0.494E+02 0.108E+02 0.331E+02 -.515E+02 -.989E-02 -.931E+00 0.214E+01 0.198E-02 -.239E-02 0.301E-02
0.159E+02 -.425E+01 0.141E+03 -.165E+02 0.192E+01 -.139E+03 0.686E+00 0.238E+01 -.226E+01 0.192E-02 -.680E-03 0.276E-02
-.638E+02 -.184E+03 0.895E+02 0.640E+02 0.185E+03 -.896E+02 -.151E+00 -.396E+00 0.149E+00 0.204E-02 0.638E-03 0.219E-02
0.851E+02 0.214E+03 -.711E+02 -.869E+02 -.219E+03 0.748E+02 0.188E+01 0.511E+01 -.369E+01 -.260E-02 -.178E-02 -.712E-03
-.232E+03 0.668E+02 0.237E+02 0.238E+03 -.689E+02 -.261E+02 -.589E+01 0.214E+01 0.237E+01 0.110E-02 0.249E-02 0.286E-02
0.221E+03 -.953E+02 -.354E+02 -.227E+03 0.972E+02 0.347E+02 0.628E+01 -.188E+01 0.722E+00 0.403E-04 -.245E-02 0.440E-03
0.177E+02 0.189E+02 0.810E+02 -.193E+02 -.214E+02 -.857E+02 0.159E+01 0.245E+01 0.477E+01 0.184E-03 -.668E-03 -.152E-03
-.124E+02 -.492E+02 0.627E+02 0.129E+02 0.520E+02 -.676E+02 -.515E+00 -.279E+01 0.489E+01 0.550E-03 0.112E-03 0.409E-03
-.292E+02 -.624E+02 -.308E+02 0.309E+02 0.652E+02 0.355E+02 -.170E+01 -.280E+01 -.465E+01 0.868E-04 -.194E-03 0.581E-03
-.364E+02 0.743E+02 -.174E+02 0.407E+02 -.778E+02 0.182E+02 -.424E+01 0.352E+01 -.847E+00 -.615E-03 -.918E-03 -.268E-03
0.373E+02 0.196E+02 -.698E+02 -.391E+02 -.178E+02 0.748E+02 0.182E+01 -.175E+01 -.499E+01 -.216E-03 -.367E-03 0.155E-04
0.601E+02 0.602E+02 0.232E+02 -.643E+02 -.631E+02 -.258E+02 0.418E+01 0.283E+01 0.254E+01 -.442E-03 0.396E-03 0.121E-03
-.406E+02 0.743E+02 -.510E+01 0.410E+02 -.798E+02 0.556E+01 -.396E+00 0.554E+01 -.475E+00 0.946E-03 0.304E-03 0.112E-02
-.487E+02 -.424E+01 0.648E+02 0.492E+02 0.564E+01 -.702E+02 -.575E+00 -.139E+01 0.537E+01 -.692E-04 -.190E-03 0.586E-03
-.800E+02 -.192E+02 -.330E+02 0.843E+02 0.215E+02 0.359E+02 -.428E+01 -.234E+01 -.288E+01 -.504E-03 0.974E-03 -.580E-03
0.759E+02 0.348E+02 -.961E+01 -.792E+02 -.392E+02 0.961E+01 0.337E+01 0.442E+01 -.154E-01 0.539E-04 -.666E-03 0.855E-03
0.452E+02 -.520E+02 -.556E+02 -.467E+02 0.555E+02 0.599E+02 0.156E+01 -.344E+01 -.423E+01 -.288E-04 0.311E-03 0.526E-04
0.455E+02 -.493E+02 0.482E+02 -.462E+02 0.520E+02 -.530E+02 0.706E+00 -.274E+01 0.480E+01 -.176E-03 -.884E-03 -.336E-03
0.768E+02 0.143E+03 0.205E+03 -.795E+02 -.142E+03 -.239E+03 0.267E+01 -.144E+01 0.338E+02 0.249E-02 -.907E-02 0.502E-02
-.142E+03 -.254E+02 -.208E+03 0.138E+03 0.351E+02 0.241E+03 0.479E+01 -.969E+01 -.330E+02 -.567E-03 -.961E-02 0.975E-02
0.231E+02 -.119E+03 -.228E+03 -.414E+01 0.125E+03 0.258E+03 -.189E+02 -.566E+01 -.295E+02 0.448E-02 -.690E-02 0.177E-02
-----------------------------------------------------------------------------------------------
0.716E+01 0.888E+01 0.249E+02 0.426E-13 -.711E-13 0.000E+00 -.719E+01 -.886E+01 -.249E+02 0.107E-01 -.316E-01 0.295E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24531 10.43768 10.27901 -0.002105 -0.005813 -0.005387
6.44345 11.39566 8.69618 0.009128 0.051938 -0.037962
6.93976 12.64121 8.63209 -0.005440 -0.006677 0.012310
5.17596 7.94269 10.62260 0.006777 -0.010047 0.013517
8.87652 9.77389 10.54283 -0.033390 0.008142 -0.002821
3.95967 11.56604 11.19641 -0.004256 0.013874 0.001213
6.13339 10.91861 7.75878 -0.005898 -0.014063 0.006527
7.04066 13.18305 7.68533 -0.003067 -0.020247 0.022102
7.26789 13.18087 9.52659 -0.000875 -0.006619 -0.003249
6.01754 7.24992 10.78873 0.004180 0.006015 0.002739
4.81845 8.29938 11.60297 -0.002752 0.011113 0.009152
4.36169 7.39317 10.12753 0.002650 -0.002538 0.000699
8.94891 8.67776 10.63508 -0.008198 -0.013533 -0.012733
8.97840 10.04952 9.47926 0.006761 0.001343 -0.002059
9.70758 10.22741 11.10152 0.024241 0.005352 0.012794
3.29740 10.68370 11.19819 -0.001549 -0.009390 -0.008043
3.65776 12.23216 12.01692 -0.003723 0.007214 0.012277
3.82723 12.10343 10.24178 0.004672 0.009109 -0.010132
5.57033 9.01781 9.77143 -0.004013 -0.014163 -0.017405
7.65531 10.24626 11.10497 0.011274 -0.007134 0.002297
5.31861 11.19512 11.41276 0.005584 -0.003876 0.004163
-----------------------------------------------------------------------------------
total drift: -0.014110 -0.005322 -0.007198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5411911754 eV
energy without entropy= -116.5531673197 energy(sigma->0) = -116.54518322
d Force = 0.1486133E-03[ 0.129E-03, 0.168E-03] d Energy = 0.1586872E-03-0.101E-04
d Force =-0.9782402E-02[-0.878E-02,-0.108E-01] d Ewald =-0.9782370E-02-0.317E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000159 1 .order -0.000149 -0.000168 -0.000129
(g-gl).g = 0.813E-03 g.g = 0.770E-03 gl.gl = 0.995E-03
g(Force) = 0.770E-03 g(Stress)= 0.000E+00 ortho =-0.332E-04
gamma = 0.81704
trial = 0.22636
opt step = 0.90544 (harmonic = 0.97569) maximal distance =0.00663252
next E = -116.541395 (d E = -0.00036)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5333726E-04 (-0.2332043E-01)
number of electron 53.9999975 magnetization -0.0000000
augmentation part 2.4844932 magnetization 0.0000000
free energy = -0.116541136767E+03 energy without entropy= -0.116553145975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2334563E-03 (-0.3609753E-03)
number of electron 53.9999975 magnetization -0.0000000
augmentation part 2.4845460 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
1.3977
free energy = -0.116541370224E+03 energy without entropy= -0.116553380021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6809424E-05 (-0.1537403E-04)
number of electron 53.9999975 magnetization -0.0000000
augmentation part 2.4845267 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
0.9490 2.3771
free energy = -0.116541363414E+03 energy without entropy= -0.116553369737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1384771E-04 (-0.5406185E-05)
number of electron 53.9999975 magnetization -0.0000000
augmentation part 2.4845657 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
2.4022 1.1207 1.1207
free energy = -0.116541377262E+03 energy without entropy= -0.116553385106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1263375E-05 (-0.1565738E-05)
number of electron 53.9999975 magnetization -0.0000000
augmentation part 2.4845657 magnetization -0.0000000
free energy = -0.116541375999E+03 energy without entropy= -0.116553386388E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4100 3 -58.8298 4 -59.5885 5 -59.5313
6 -59.5257 7 -41.8734 8 -42.0291 9 -42.0082 10 -41.8470
11 -41.8910 12 -41.8625 13 -41.7864 14 -41.8196 15 -41.7746
16 -41.7967 17 -41.8023 18 -41.7945 19 -80.3285 20 -80.2605
21 -80.2458
E-fermi : -6.0610 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 -25.4593 1.00000
2 -24.8086 1.00000
3 -24.7703 1.00000
4 -18.7620 1.00000
5 -17.1442 1.00000
6 -16.7216 1.00000
7 -16.4232 1.00000
8 -14.1511 1.00000
9 -12.9161 1.00000
10 -11.8587 1.00000
11 -11.5813 1.00000
12 -11.3675 1.00000
13 -10.8731 1.00000
14 -10.8188 1.00000
15 -10.6757 1.00000
16 -10.5044 1.00000
17 -10.4290 1.00000
18 -10.2317 1.00000
19 -9.6403 1.00000
20 -8.2782 1.00000
21 -7.7522 1.00000
22 -7.5306 1.00000
23 -6.8971 1.00000
24 -6.8013 1.00000
25 -6.7051 1.00003
26 -6.5991 1.00047
27 -6.2289 0.99950
28 -1.6114 -0.00000
29 -0.5471 0.00000
30 -0.1812 0.00000
31 -0.1561 0.00000
32 0.0461 0.00000
33 0.1037 0.00000
34 0.1094 0.00000
35 0.2385 0.00000
36 0.2890 0.00000
37 0.2980 0.00000
38 0.3623 0.00000
39 0.4559 0.00000
40 0.4602 0.00000
41 0.4667 0.00000
42 0.4782 0.00000
43 0.5028 0.00000
44 0.5171 0.00000
45 0.5476 0.00000
46 0.5874 0.00000
47 0.6388 0.00000
48 0.6711 0.00000
49 0.6972 0.00000
50 0.7082 0.00000
51 0.7409 0.00000
52 0.7958 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 -24.8086 1.00000
3 -24.7703 1.00000
4 -18.7620 1.00000
5 -17.1442 1.00000
6 -16.7216 1.00000
7 -16.4232 1.00000
8 -14.1511 1.00000
9 -12.9161 1.00000
10 -11.8587 1.00000
11 -11.5813 1.00000
12 -11.3675 1.00000
13 -10.8731 1.00000
14 -10.8188 1.00000
15 -10.6757 1.00000
16 -10.5044 1.00000
17 -10.4290 1.00000
18 -10.2317 1.00000
19 -9.6403 1.00000
20 -8.2782 1.00000
21 -7.7522 1.00000
22 -7.5306 1.00000
23 -6.8971 1.00000
24 -6.8013 1.00000
25 -6.7051 1.00003
26 -6.5991 1.00047
27 -6.2289 0.99950
28 -1.6114 -0.00000
29 -0.5471 0.00000
30 -0.1812 0.00000
31 -0.1561 0.00000
32 0.0461 0.00000
33 0.1037 0.00000
34 0.1094 0.00000
35 0.2385 0.00000
36 0.2890 0.00000
37 0.2980 0.00000
38 0.3623 0.00000
39 0.4559 0.00000
40 0.4602 0.00000
41 0.4667 0.00000
42 0.4782 0.00000
43 0.5028 0.00000
44 0.5171 0.00000
45 0.5476 0.00000
46 0.5874 0.00000
47 0.6388 0.00000
48 0.6711 0.00000
49 0.6972 0.00000
50 0.7082 0.00000
51 0.7409 0.00000
52 0.7958 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
11.593 -5.979 -0.692 1.204 -0.118 0.296 -0.508 0.052
-5.979 3.271 0.505 -0.888 0.085 -0.200 0.344 -0.035
-0.692 0.505 5.205 0.618 0.028 -1.631 -0.313 -0.011
1.204 -0.888 0.618 5.397 0.267 -0.313 -1.688 -0.130
-0.118 0.085 0.028 0.267 5.584 -0.011 -0.130 -1.800
0.296 -0.200 -1.631 -0.313 -0.011 0.535 0.136 0.003
-0.508 0.344 -0.313 -1.688 -0.130 0.136 0.550 0.055
0.052 -0.035 -0.011 -0.130 -1.800 0.003 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 1157.69642 2150.18671 1310.14813 -20.73682 -204.96126 -232.60052
Hartree 1728.22328 2744.90146 2062.64877 -34.11085 -181.24388 -194.06549
E(xc) -215.74914 -215.45577 -215.62638 0.23235 -0.01649 0.00528
Local -3444.07799 -5463.09897 -3946.95772 54.83558 388.68110 424.97703
n-local -88.10885 -93.82539 -95.62785 -2.07834 -1.54439 -1.83861
augment 13.62443 15.34137 15.72428 0.50914 0.20383 0.43484
Kinetic 844.48317 857.88411 865.52586 1.23066 -1.05639 3.09024
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9645307 -3.1223293 -3.2207671 -0.1182763 0.0625125 0.0027645
in kB -0.3958087 -0.4168771 -0.4300200 -0.0157916 0.0083463 0.0003691
external PRESSURE = -0.4142353 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.324E+02 0.493E+02 0.106E+02 0.333E+02 -.515E+02 -.243E-01 -.868E+00 0.215E+01 -.561E-03 -.408E-02 0.104E-02
0.158E+02 -.421E+01 0.141E+03 -.165E+02 0.188E+01 -.139E+03 0.675E+00 0.238E+01 -.226E+01 -.129E-02 -.102E-02 0.219E-04
-.637E+02 -.184E+03 0.896E+02 0.639E+02 0.184E+03 -.897E+02 -.153E+00 -.402E+00 0.135E+00 -.167E-02 -.111E-03 -.696E-03
0.847E+02 0.214E+03 -.710E+02 -.866E+02 -.219E+03 0.747E+02 0.186E+01 0.511E+01 -.371E+01 0.297E-02 -.964E-03 0.165E-02
-.232E+03 0.672E+02 0.237E+02 0.238E+03 -.694E+02 -.261E+02 -.586E+01 0.217E+01 0.238E+01 -.121E-02 -.515E-02 0.577E-03
0.221E+03 -.952E+02 -.354E+02 -.228E+03 0.971E+02 0.346E+02 0.628E+01 -.189E+01 0.715E+00 0.245E-03 -.104E-02 0.170E-02
0.177E+02 0.189E+02 0.810E+02 -.193E+02 -.213E+02 -.857E+02 0.159E+01 0.245E+01 0.476E+01 -.144E-03 -.270E-03 0.191E-03
-.123E+02 -.492E+02 0.628E+02 0.128E+02 0.519E+02 -.676E+02 -.506E+00 -.278E+01 0.489E+01 -.221E-03 0.208E-04 0.141E-04
-.293E+02 -.624E+02 -.308E+02 0.310E+02 0.652E+02 0.355E+02 -.171E+01 -.281E+01 -.466E+01 -.167E-03 0.131E-04 0.518E-04
-.366E+02 0.742E+02 -.175E+02 0.408E+02 -.777E+02 0.183E+02 -.426E+01 0.351E+01 -.851E+00 0.225E-03 -.180E-03 0.268E-03
0.373E+02 0.195E+02 -.698E+02 -.392E+02 -.178E+02 0.748E+02 0.183E+01 -.176E+01 -.498E+01 0.458E-03 -.316E-03 0.406E-03
0.599E+02 0.604E+02 0.232E+02 -.641E+02 -.632E+02 -.257E+02 0.416E+01 0.284E+01 0.254E+01 0.359E-04 -.436E-03 0.896E-04
-.404E+02 0.744E+02 -.485E+01 0.408E+02 -.800E+02 0.529E+01 -.380E+00 0.555E+01 -.452E+00 -.305E-03 -.282E-03 0.313E-03
-.489E+02 -.444E+01 0.647E+02 0.495E+02 0.585E+01 -.701E+02 -.599E+00 -.141E+01 0.536E+01 -.206E-03 -.916E-03 0.306E-03
-.800E+02 -.187E+02 -.332E+02 0.843E+02 0.210E+02 0.361E+02 -.427E+01 -.229E+01 -.288E+01 -.357E-04 -.577E-03 0.300E-03
0.759E+02 0.347E+02 -.933E+01 -.793E+02 -.392E+02 0.931E+01 0.337E+01 0.442E+01 0.848E-02 0.185E-03 -.365E-03 0.395E-03
0.452E+02 -.518E+02 -.558E+02 -.468E+02 0.553E+02 0.601E+02 0.156E+01 -.342E+01 -.425E+01 0.112E-03 -.327E-03 0.827E-04
0.454E+02 -.495E+02 0.480E+02 -.461E+02 0.522E+02 -.528E+02 0.700E+00 -.276E+01 0.479E+01 -.668E-04 -.333E-03 0.329E-03
0.774E+02 0.143E+03 0.205E+03 -.803E+02 -.142E+03 -.239E+03 0.279E+01 -.136E+01 0.338E+02 0.109E-02 -.116E-02 0.775E-03
-.142E+03 -.262E+02 -.208E+03 0.138E+03 0.360E+02 0.241E+03 0.478E+01 -.987E+01 -.330E+02 -.513E-03 -.275E-02 -.233E-02
0.229E+02 -.119E+03 -.228E+03 -.397E+01 0.125E+03 0.258E+03 -.189E+02 -.567E+01 -.294E+02 -.124E-02 -.172E-02 0.273E-02
-----------------------------------------------------------------------------------------------
0.711E+01 0.888E+01 0.249E+02 0.568E-13 0.142E-13 -.114E-12 -.712E+01 -.886E+01 -.249E+02 -.231E-02 -.220E-01 0.821E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24524 10.43810 10.27888 -0.019498 0.029116 -0.018953
6.44290 11.39643 8.69527 0.006393 0.052477 -0.030623
6.93888 12.64225 8.63071 -0.014731 -0.024237 -0.017344
5.17814 7.94202 10.62475 0.004063 0.026648 -0.032153
8.87413 9.77183 10.54287 0.041102 0.023120 0.005433
3.95965 11.56691 11.19674 -0.004887 0.016622 -0.012893
6.13183 10.91953 7.75799 -0.005593 -0.013351 0.009906
7.03832 13.18387 7.68331 -0.002537 -0.023828 0.031161
7.26815 13.18127 9.52409 0.006476 0.008618 0.018807
6.02229 7.25286 10.79161 0.004238 0.004987 0.004302
4.81880 8.29985 11.60398 -0.001911 0.007154 0.006717
4.36571 7.38937 10.12870 0.021062 0.010895 0.011923
8.94278 8.67538 10.63068 -0.014152 -0.026440 -0.010773
8.98055 10.05103 9.48077 0.005985 0.002897 -0.007172
9.70761 10.21924 11.10551 -0.006455 -0.008945 -0.007328
3.29733 10.68468 11.19388 -0.001422 -0.013054 -0.007495
3.65749 12.22907 12.01984 -0.011855 0.015278 0.019002
3.82809 12.10840 10.24407 0.003604 0.007615 -0.004307
5.57013 9.01918 9.77131 -0.026307 -0.078278 0.015036
7.65550 10.24796 11.10331 -0.009570 -0.000870 0.028730
5.31830 11.19612 11.41271 0.025993 -0.016423 -0.001975
-----------------------------------------------------------------------------------
total drift: -0.015151 0.000978 -0.005056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5413759987 eV
energy without entropy= -116.5533863882 energy(sigma->0) = -116.54537946
d Force = 0.1902853E-03[-0.677E-05, 0.387E-03] d Energy = 0.1848233E-03 0.546E-05
d Force =-0.1730019E-01[-0.827E-02,-0.263E-01] d Ewald =-0.1729919E-01-0.100E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1302419E-03 (-0.2237608E-02)
number of electron 53.9999976 magnetization -0.0000000
augmentation part 2.4845397 magnetization -0.0000000
free energy = -0.116541507504E+03 energy without entropy= -0.116553526027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1817792E-04 (-0.3055891E-04)
number of electron 53.9999976 magnetization -0.0000000
augmentation part 2.4845293 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
1.5477
free energy = -0.116541525682E+03 energy without entropy= -0.116553541455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1886109E-05 (-0.1447550E-05)
number of electron 53.9999976 magnetization -0.0000000
augmentation part 2.4845293 magnetization -0.0000000
free energy = -0.116541527568E+03 energy without entropy= -0.116553542817E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4098 3 -58.8278 4 -59.5890 5 -59.5313
6 -59.5269 7 -41.8732 8 -42.0301 9 -42.0063 10 -41.8476
11 -41.8901 12 -41.8617 13 -41.7853 14 -41.8189 15 -41.7731
16 -41.7955 17 -41.8025 18 -41.7951 19 -80.3300 20 -80.2597
21 -80.2465
E-fermi : -6.0615 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 -25.4597 1.00000
2 -24.8095 1.00000
3 -24.7705 1.00000
4 -18.7637 1.00000
5 -17.1440 1.00000
6 -16.7209 1.00000
7 -16.4228 1.00000
8 -14.1497 1.00000
9 -12.9161 1.00000
10 -11.8587 1.00000
11 -11.5816 1.00000
12 -11.3676 1.00000
13 -10.8733 1.00000
14 -10.8192 1.00000
15 -10.6758 1.00000
16 -10.5040 1.00000
17 -10.4288 1.00000
18 -10.2316 1.00000
19 -9.6416 1.00000
20 -8.2773 1.00000
21 -7.7520 1.00000
22 -7.5307 1.00000
23 -6.8978 1.00000
24 -6.8011 1.00000
25 -6.7046 1.00003
26 -6.5990 1.00048
27 -6.2294 0.99949
28 -1.6086 -0.00000
29 -0.5469 0.00000
30 -0.1802 0.00000
31 -0.1549 0.00000
32 0.0474 0.00000
33 0.1037 0.00000
34 0.1100 0.00000
35 0.2383 0.00000
36 0.2892 0.00000
37 0.2983 0.00000
38 0.3627 0.00000
39 0.4556 0.00000
40 0.4608 0.00000
41 0.4679 0.00000
42 0.4781 0.00000
43 0.5041 0.00000
44 0.5180 0.00000
45 0.5480 0.00000
46 0.5881 0.00000
47 0.6388 0.00000
48 0.6719 0.00000
49 0.6967 0.00000
50 0.7088 0.00000
51 0.7414 0.00000
52 0.7967 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 -24.8095 1.00000
3 -24.7705 1.00000
4 -18.7637 1.00000
5 -17.1440 1.00000
6 -16.7209 1.00000
7 -16.4228 1.00000
8 -14.1497 1.00000
9 -12.9161 1.00000
10 -11.8587 1.00000
11 -11.5816 1.00000
12 -11.3676 1.00000
13 -10.8733 1.00000
14 -10.8192 1.00000
15 -10.6758 1.00000
16 -10.5040 1.00000
17 -10.4288 1.00000
18 -10.2316 1.00000
19 -9.6416 1.00000
20 -8.2773 1.00000
21 -7.7520 1.00000
22 -7.5307 1.00000
23 -6.8978 1.00000
24 -6.8011 1.00000
25 -6.7046 1.00003
26 -6.5990 1.00048
27 -6.2294 0.99949
28 -1.6086 -0.00000
29 -0.5469 0.00000
30 -0.1802 0.00000
31 -0.1549 0.00000
32 0.0474 0.00000
33 0.1037 0.00000
34 0.1100 0.00000
35 0.2383 0.00000
36 0.2892 0.00000
37 0.2983 0.00000
38 0.3627 0.00000
39 0.4557 0.00000
40 0.4608 0.00000
41 0.4679 0.00000
42 0.4781 0.00000
43 0.5041 0.00000
44 0.5180 0.00000
45 0.5480 0.00000
46 0.5881 0.00000
47 0.6388 0.00000
48 0.6719 0.00000
49 0.6968 0.00000
50 0.7088 0.00000
51 0.7414 0.00000
52 0.7967 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 15.163 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
-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
11.589 -5.977 -0.690 1.207 -0.117 0.295 -0.509 0.052
-5.977 3.270 0.504 -0.890 0.085 -0.199 0.345 -0.035
-0.690 0.504 5.202 0.619 0.027 -1.630 -0.313 -0.011
1.207 -0.890 0.619 5.395 0.266 -0.313 -1.687 -0.130
-0.117 0.085 0.027 0.266 5.583 -0.011 -0.130 -1.800
0.295 -0.199 -1.630 -0.313 -0.011 0.534 0.136 0.003
-0.509 0.345 -0.313 -1.687 -0.130 0.136 0.550 0.055
0.052 -0.035 -0.011 -0.130 -1.800 0.003 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 1157.24731 2150.47186 1310.20181 -21.20025 -205.11927 -232.51025
Hartree 1727.84292 2745.09809 2062.71068 -34.44075 -181.38317 -194.01539
E(xc) -215.74847 -215.45420 -215.62532 0.23219 -0.01644 0.00588
Local -3443.25961 -5463.55982 -3947.07814 55.61755 388.97886 424.84729
n-local -88.11364 -93.82679 -95.62801 -2.08407 -1.54186 -1.83896
augment 13.62532 15.33990 15.72349 0.51065 0.20375 0.43409
Kinetic 844.49353 857.86864 865.51810 1.25058 -1.06516 3.07286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9684935 -3.1181816 -3.2332369 -0.1141009 0.0567045 -0.0044821
in kB -0.3963378 -0.4163233 -0.4316849 -0.0152342 0.0075709 -0.0005984
external PRESSURE = -0.4147820 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.323E+02 0.494E+02 0.106E+02 0.332E+02 -.516E+02 -.284E-01 -.875E+00 0.213E+01 0.410E-03 -.138E-02 0.191E-02
0.159E+02 -.411E+01 0.141E+03 -.165E+02 0.176E+01 -.139E+03 0.668E+00 0.237E+01 -.225E+01 0.131E-02 0.324E-03 0.291E-02
-.637E+02 -.184E+03 0.896E+02 0.639E+02 0.185E+03 -.897E+02 -.149E+00 -.398E+00 0.137E+00 0.144E-02 0.125E-02 0.292E-02
0.846E+02 0.214E+03 -.711E+02 -.865E+02 -.219E+03 0.748E+02 0.185E+01 0.511E+01 -.371E+01 -.319E-02 -.135E-02 -.368E-03
-.232E+03 0.673E+02 0.237E+02 0.238E+03 -.695E+02 -.261E+02 -.586E+01 0.217E+01 0.238E+01 0.514E-03 0.221E-02 0.204E-02
0.221E+03 -.952E+02 -.354E+02 -.228E+03 0.971E+02 0.346E+02 0.628E+01 -.189E+01 0.716E+00 -.121E-03 -.206E-02 0.572E-03
0.177E+02 0.189E+02 0.809E+02 -.193E+02 -.214E+02 -.857E+02 0.159E+01 0.245E+01 0.476E+01 0.963E-04 -.429E-03 -.629E-05
-.123E+02 -.492E+02 0.628E+02 0.128E+02 0.519E+02 -.676E+02 -.505E+00 -.278E+01 0.489E+01 0.291E-03 -.127E-03 0.745E-03
-.293E+02 -.624E+02 -.308E+02 0.310E+02 0.652E+02 0.355E+02 -.172E+01 -.281E+01 -.466E+01 -.366E-03 -.571E-03 -.622E-04
-.366E+02 0.741E+02 -.175E+02 0.409E+02 -.776E+02 0.184E+02 -.426E+01 0.350E+01 -.853E+00 -.732E-03 -.774E-03 -.332E-03
0.373E+02 0.195E+02 -.698E+02 -.392E+02 -.178E+02 0.748E+02 0.183E+01 -.176E+01 -.498E+01 -.355E-03 -.217E-03 -.138E-03
0.599E+02 0.604E+02 0.232E+02 -.640E+02 -.632E+02 -.257E+02 0.415E+01 0.284E+01 0.254E+01 -.548E-03 0.463E-03 0.110E-04
-.403E+02 0.744E+02 -.476E+01 0.407E+02 -.800E+02 0.519E+01 -.373E+00 0.555E+01 -.444E+00 0.843E-03 0.413E-03 0.956E-03
-.489E+02 -.449E+01 0.647E+02 0.495E+02 0.591E+01 -.701E+02 -.605E+00 -.142E+01 0.536E+01 -.177E-03 -.925E-04 0.445E-03
-.800E+02 -.186E+02 -.333E+02 0.843E+02 0.209E+02 0.361E+02 -.427E+01 -.228E+01 -.289E+01 -.384E-03 0.970E-03 -.441E-03
0.759E+02 0.347E+02 -.924E+01 -.793E+02 -.392E+02 0.922E+01 0.337E+01 0.442E+01 0.158E-01 0.666E-04 -.414E-03 0.719E-03
0.452E+02 -.517E+02 -.559E+02 -.468E+02 0.552E+02 0.602E+02 0.156E+01 -.341E+01 -.425E+01 0.111E-04 0.169E-03 -.670E-04
0.454E+02 -.495E+02 0.480E+02 -.461E+02 0.523E+02 -.528E+02 0.699E+00 -.276E+01 0.478E+01 -.153E-03 -.791E-03 -.334E-03
0.775E+02 0.143E+03 0.205E+03 -.804E+02 -.142E+03 -.239E+03 0.282E+01 -.136E+01 0.338E+02 0.345E-02 0.386E-03 0.233E-02
-.142E+03 -.264E+02 -.208E+03 0.138E+03 0.363E+02 0.241E+03 0.478E+01 -.991E+01 -.330E+02 -.325E-03 -.727E-02 0.609E-02
0.230E+02 -.119E+03 -.228E+03 -.400E+01 0.125E+03 0.258E+03 -.189E+02 -.567E+01 -.294E+02 0.351E-03 -.340E-02 0.222E-02
-----------------------------------------------------------------------------------------------
0.709E+01 0.893E+01 0.249E+02 0.284E-13 0.568E-13 0.000E+00 -.711E+01 -.892E+01 -.249E+02 0.242E-02 -.127E-01 0.221E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24509 10.43844 10.27871 -0.019933 0.027060 -0.027067
6.44277 11.39703 8.69478 -0.005592 0.021802 -0.022111
6.93849 12.64243 8.63015 -0.005189 -0.004161 -0.013650
5.17887 7.94198 10.62523 0.004656 0.028061 -0.028008
8.87362 9.77131 10.54292 0.047538 0.013534 0.003654
3.95962 11.56730 11.19676 -0.003928 0.013204 -0.010167
6.13128 10.91973 7.75780 -0.005249 -0.011502 0.010003
7.03755 13.18397 7.68287 -0.001559 -0.020453 0.026583
7.26828 13.18146 9.52341 0.005416 0.008497 0.017855
6.02386 7.25385 10.79258 0.001965 0.005948 0.004656
4.81889 8.30005 11.60435 -0.000465 0.004999 0.002146
4.36715 7.38821 10.12915 0.021435 0.011313 0.012865
8.94070 8.67443 10.62919 -0.014705 -0.020172 -0.010666
8.98128 10.05154 9.48121 0.006148 0.004162 -0.007272
9.70758 10.21653 11.10675 -0.008522 -0.008592 -0.008453
3.29730 10.68490 11.19243 0.001190 -0.009624 -0.007254
3.65732 12.22817 12.02092 -0.012203 0.014939 0.016542
3.82840 12.11006 10.24478 0.003511 0.008315 -0.003634
5.56989 9.01911 9.77137 -0.021833 -0.069978 0.014067
7.65550 10.24850 11.10296 -0.013811 -0.001900 0.032071
5.31837 11.19633 11.41268 0.021130 -0.015453 -0.002160
-----------------------------------------------------------------------------------
total drift: -0.014365 -0.004324 -0.004789
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5415275680 eV
energy without entropy= -116.5535428171 energy(sigma->0) = -116.54553265
d Force = 0.1503014E-03[ 0.134E-03, 0.166E-03] d Energy = 0.1515694E-03-0.127E-05
d Force = 0.1102719E+00[ 0.111E+00, 0.109E+00] d Ewald = 0.1102720E+00-0.807E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000152 1 .order -0.000150 -0.000166 -0.000134
(g-gl).g = 0.123E-02 g.g = 0.122E-02 gl.gl = 0.770E-03
g(Force) = 0.122E-02 g(Stress)= 0.000E+00 ortho =-0.996E-05
gamma = 1.59870
trial = 0.13765
opt step = 0.55059 (harmonic = 0.72293) maximal distance =0.00665005
next E = -116.541812 (d E = -0.00044)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1102947E-03 (-0.2008657E-01)
number of electron 53.9999981 magnetization 0.0000000
augmentation part 2.4845167 magnetization -0.0000000
free energy = -0.116541635977E+03 energy without entropy= -0.116553676941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1556806E-03 (-0.2719500E-03)
number of electron 53.9999981 magnetization 0.0000000
augmentation part 2.4845090 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
1.5508
free energy = -0.116541791657E+03 energy without entropy= -0.116553824355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2201974E-05 (-0.1336423E-04)
number of electron 53.9999981 magnetization 0.0000000
augmentation part 2.4844873 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6928
0.9618 2.4237
free energy = -0.116541793859E+03 energy without entropy= -0.116553823621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1252746E-04 (-0.3990145E-05)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4845489 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
2.4426 1.0144 1.0144
free energy = -0.116541806387E+03 energy without entropy= -0.116553837158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6997107E-07 (-0.5166671E-06)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4845489 magnetization 0.0000000
free energy = -0.116541806457E+03 energy without entropy= -0.116553836895E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4087 3 -58.8248 4 -59.5898 5 -59.5323
6 -59.5294 7 -41.8715 8 -42.0314 9 -42.0041 10 -41.8447
11 -41.8851 12 -41.8620 13 -41.7777 14 -41.8171 15 -41.7717
16 -41.7949 17 -41.8031 18 -41.7974 19 -80.3282 20 -80.2633
21 -80.2485
E-fermi : -6.0630 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 -25.4608 1.00000
2 -24.8120 1.00000
3 -24.7711 1.00000
4 -18.7701 1.00000
5 -17.1433 1.00000
6 -16.7178 1.00000
7 -16.4220 1.00000
8 -14.1466 1.00000
9 -12.9167 1.00000
10 -11.8576 1.00000
11 -11.5832 1.00000
12 -11.3686 1.00000
13 -10.8734 1.00000
14 -10.8201 1.00000
15 -10.6769 1.00000
16 -10.5023 1.00000
17 -10.4281 1.00000
18 -10.2323 1.00000
19 -9.6460 1.00000
20 -8.2753 1.00000
21 -7.7506 1.00000
22 -7.5311 1.00000
23 -6.9008 1.00000
24 -6.8007 1.00000
25 -6.7030 1.00003
26 -6.5992 1.00050
27 -6.2309 0.99947
28 -1.6015 -0.00000
29 -0.5459 0.00000
30 -0.1782 0.00000
31 -0.1533 0.00000
32 0.0489 0.00000
33 0.1032 0.00000
34 0.1115 0.00000
35 0.2362 0.00000
36 0.2896 0.00000
37 0.2991 0.00000
38 0.3644 0.00000
39 0.4567 0.00000
40 0.4612 0.00000
41 0.4684 0.00000
42 0.4796 0.00000
43 0.5053 0.00000
44 0.5179 0.00000
45 0.5468 0.00000
46 0.5903 0.00000
47 0.6391 0.00000
48 0.6716 0.00000
49 0.6947 0.00000
50 0.7106 0.00000
51 0.7410 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 -25.4608 1.00000
2 -24.8120 1.00000
3 -24.7711 1.00000
4 -18.7701 1.00000
5 -17.1433 1.00000
6 -16.7178 1.00000
7 -16.4220 1.00000
8 -14.1466 1.00000
9 -12.9167 1.00000
10 -11.8576 1.00000
11 -11.5832 1.00000
12 -11.3686 1.00000
13 -10.8734 1.00000
14 -10.8201 1.00000
15 -10.6769 1.00000
16 -10.5023 1.00000
17 -10.4281 1.00000
18 -10.2323 1.00000
19 -9.6460 1.00000
20 -8.2753 1.00000
21 -7.7506 1.00000
22 -7.5311 1.00000
23 -6.9008 1.00000
24 -6.8007 1.00000
25 -6.7030 1.00003
26 -6.5992 1.00050
27 -6.2309 0.99947
28 -1.6015 -0.00000
29 -0.5459 0.00000
30 -0.1782 0.00000
31 -0.1533 0.00000
32 0.0489 0.00000
33 0.1032 0.00000
34 0.1115 0.00000
35 0.2362 0.00000
36 0.2896 0.00000
37 0.2991 0.00000
38 0.3644 0.00000
39 0.4567 0.00000
40 0.4612 0.00000
41 0.4684 0.00000
42 0.4796 0.00000
43 0.5053 0.00000
44 0.5179 0.00000
45 0.5468 0.00000
46 0.5903 0.00000
47 0.6391 0.00000
48 0.6716 0.00000
49 0.6947 0.00000
50 0.7106 0.00000
51 0.7410 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 -0.008 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 15.163 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
-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
11.572 -5.967 -0.684 1.220 -0.113 0.292 -0.514 0.050
-5.967 3.265 0.500 -0.897 0.082 -0.197 0.347 -0.034
-0.684 0.500 5.192 0.619 0.023 -1.626 -0.313 -0.009
1.220 -0.897 0.619 5.388 0.263 -0.313 -1.685 -0.129
-0.113 0.082 0.023 0.263 5.580 -0.010 -0.129 -1.799
0.292 -0.197 -1.626 -0.313 -0.010 0.533 0.136 0.003
-0.514 0.347 -0.313 -1.685 -0.129 0.136 0.549 0.055
0.050 -0.034 -0.009 -0.129 -1.799 0.003 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
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -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 1155.89299 2151.32528 1310.35964 -22.58992 -205.59563 -232.23661
Hartree 1726.72710 2745.67878 2062.88040 -35.39909 -181.79711 -193.86410
E(xc) -215.74574 -215.44925 -215.62170 0.23166 -0.01628 0.00758
Local -3440.82353 -5464.92869 -3947.41807 57.92664 389.86714 424.45553
n-local -88.12127 -93.83096 -95.62839 -2.10296 -1.53485 -1.84084
augment 13.62770 15.33589 15.72136 0.51531 0.20360 0.43178
Kinetic 844.51845 857.82730 865.49393 1.30231 -1.09203 3.01729
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9801503 -3.0975126 -3.2686842 -0.1160461 0.0348306 -0.0293657
in kB -0.3978941 -0.4135637 -0.4364177 -0.0154939 0.0046504 -0.0039208
external PRESSURE = -0.4159585 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.323E+02 0.497E+02 0.104E+02 0.332E+02 -.518E+02 -.348E-01 -.900E+00 0.208E+01 0.228E-03 -.360E-04 0.988E-03
0.160E+02 -.380E+01 0.141E+03 -.166E+02 0.141E+01 -.139E+03 0.643E+00 0.233E+01 -.223E+01 -.174E-02 0.372E-02 -.230E-02
-.637E+02 -.184E+03 0.896E+02 0.639E+02 0.185E+03 -.897E+02 -.140E+00 -.385E+00 0.144E+00 -.445E-02 -.189E-02 -.268E-02
0.844E+02 0.214E+03 -.714E+02 -.862E+02 -.219E+03 0.751E+02 0.184E+01 0.512E+01 -.371E+01 0.334E-02 -.197E-03 0.208E-02
-.232E+03 0.677E+02 0.236E+02 0.238E+03 -.698E+02 -.260E+02 -.585E+01 0.217E+01 0.238E+01 -.224E-02 -.296E-02 0.996E-03
0.221E+03 -.952E+02 -.354E+02 -.227E+03 0.971E+02 0.347E+02 0.629E+01 -.190E+01 0.718E+00 -.131E-03 0.143E-02 0.634E-03
0.178E+02 0.190E+02 0.809E+02 -.194E+02 -.214E+02 -.856E+02 0.160E+01 0.245E+01 0.475E+01 -.639E-04 0.720E-03 0.433E-03
-.122E+02 -.492E+02 0.628E+02 0.127E+02 0.520E+02 -.677E+02 -.499E+00 -.279E+01 0.490E+01 -.663E-03 -.506E-03 0.459E-03
-.294E+02 -.624E+02 -.308E+02 0.311E+02 0.652E+02 0.355E+02 -.172E+01 -.281E+01 -.466E+01 -.615E-03 -.172E-03 -.358E-03
-.368E+02 0.740E+02 -.176E+02 0.410E+02 -.774E+02 0.185E+02 -.427E+01 0.348E+01 -.860E+00 0.361E-03 0.534E-04 0.268E-03
0.374E+02 0.195E+02 -.697E+02 -.392E+02 -.177E+02 0.747E+02 0.184E+01 -.176E+01 -.497E+01 0.449E-03 0.108E-03 0.525E-03
0.597E+02 0.606E+02 0.232E+02 -.638E+02 -.634E+02 -.257E+02 0.414E+01 0.286E+01 0.254E+01 -.498E-04 -.249E-03 -.381E-04
-.401E+02 0.745E+02 -.449E+01 0.405E+02 -.800E+02 0.489E+01 -.349E+00 0.554E+01 -.419E+00 -.261E-03 -.180E-04 0.268E-03
-.491E+02 -.467E+01 0.646E+02 0.497E+02 0.610E+01 -.700E+02 -.623E+00 -.143E+01 0.536E+01 -.356E-03 -.481E-03 0.811E-04
-.800E+02 -.182E+02 -.335E+02 0.843E+02 0.204E+02 0.364E+02 -.428E+01 -.224E+01 -.290E+01 -.170E-03 -.302E-03 0.304E-03
0.759E+02 0.347E+02 -.897E+01 -.792E+02 -.391E+02 0.893E+01 0.336E+01 0.442E+01 0.380E-01 -.204E-03 -.299E-04 0.220E-03
0.452E+02 -.515E+02 -.561E+02 -.468E+02 0.549E+02 0.604E+02 0.156E+01 -.339E+01 -.427E+01 -.283E-04 0.204E-03 0.142E-03
0.453E+02 -.498E+02 0.478E+02 -.460E+02 0.526E+02 -.526E+02 0.693E+00 -.278E+01 0.477E+01 -.414E-04 0.183E-03 -.125E-03
0.779E+02 0.143E+03 0.205E+03 -.808E+02 -.142E+03 -.239E+03 0.288E+01 -.136E+01 0.338E+02 -.108E-02 -.220E-02 0.114E-02
-.143E+03 -.270E+02 -.208E+03 0.138E+03 0.370E+02 0.240E+03 0.478E+01 -.100E+02 -.329E+02 -.209E-03 0.114E-02 -.773E-03
0.230E+02 -.119E+03 -.228E+03 -.409E+01 0.125E+03 0.258E+03 -.189E+02 -.566E+01 -.295E+02 0.146E-02 0.953E-03 0.143E-02
-----------------------------------------------------------------------------------------------
0.707E+01 0.908E+01 0.249E+02 0.426E-13 0.000E+00 0.568E-13 -.707E+01 -.908E+01 -.249E+02 -.647E-02 -.525E-03 0.370E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24463 10.43943 10.27821 -0.018750 0.016555 -0.050986
6.44236 11.39882 8.69329 -0.042119 -0.067084 0.003761
6.93733 12.64295 8.62846 0.024369 0.058888 0.000629
5.18107 7.94187 10.62667 -0.000520 0.028298 -0.016369
8.87211 9.76977 10.54308 0.071223 -0.011598 -0.001190
3.95951 11.56848 11.19682 -0.000021 0.002828 -0.001774
6.12966 10.92036 7.75724 -0.004731 -0.007866 0.008053
7.03522 13.18429 7.68153 0.001900 -0.009961 0.011302
7.26866 13.18202 9.52135 0.002040 0.006167 0.013409
6.02857 7.25681 10.79547 -0.005196 0.007647 0.005863
4.81919 8.30065 11.60545 0.004133 -0.003496 -0.012807
4.37147 7.38473 10.13053 0.025453 0.013628 0.017597
8.93445 8.67158 10.62470 -0.016690 -0.002980 -0.010359
8.98349 10.05307 9.48254 0.006723 0.007343 -0.007016
9.70748 10.20840 11.11048 -0.016940 -0.009411 -0.012770
3.29721 10.68559 11.18809 0.009722 0.000297 -0.007052
3.65682 12.22547 12.02414 -0.013398 0.012603 0.009083
3.82931 12.11505 10.24691 0.002945 0.009404 -0.001481
5.56917 9.01889 9.77154 -0.009577 -0.042598 0.017512
7.65549 10.25014 11.10191 -0.026487 0.002732 0.037935
5.31858 11.19697 11.41259 0.005920 -0.011396 -0.003340
-----------------------------------------------------------------------------------
total drift: -0.013920 0.001561 -0.003987
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5418064566 eV
energy without entropy= -116.5538368953 energy(sigma->0) = -116.54581660
d Force = 0.2674189E-03[ 0.131E-03, 0.403E-03] d Energy = 0.2788886E-03-0.115E-04
d Force = 0.3430568E+00[ 0.352E+00, 0.334E+00] d Ewald = 0.3430587E+00-0.192E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2262141E-05 (-0.4710044E-02)
number of electron 53.9999983 magnetization -0.0000000
augmentation part 2.4844869 magnetization -0.0000000
free energy = -0.116541804125E+03 energy without entropy= -0.116553846924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3763052E-04 (-0.6502295E-04)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4844814 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
1.5307
free energy = -0.116541841755E+03 energy without entropy= -0.116553880587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9767946E-06 (-0.3425196E-05)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4844814 magnetization -0.0000000
free energy = -0.116541842732E+03 energy without entropy= -0.116553880397E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7843 2 -58.4090 3 -58.8225 4 -59.5902 5 -59.5324
6 -59.5311 7 -41.8719 8 -42.0338 9 -42.0018 10 -41.8449
11 -41.8829 12 -41.8598 13 -41.7757 14 -41.8158 15 -41.7692
16 -41.7936 17 -41.8038 18 -41.7988 19 -80.3288 20 -80.2635
21 -80.2495
E-fermi : -6.0638 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 -25.4613 1.00000
2 -24.8132 1.00000
3 -24.7713 1.00000
4 -18.7734 1.00000
5 -17.1428 1.00000
6 -16.7163 1.00000
7 -16.4214 1.00000
8 -14.1450 1.00000
9 -12.9169 1.00000
10 -11.8572 1.00000
11 -11.5839 1.00000
12 -11.3690 1.00000
13 -10.8736 1.00000
14 -10.8204 1.00000
15 -10.6771 1.00000
16 -10.5014 1.00000
17 -10.4278 1.00000
18 -10.2324 1.00000
19 -9.6482 1.00000
20 -8.2743 1.00000
21 -7.7500 1.00000
22 -7.5312 1.00000
23 -6.9022 1.00000
24 -6.8004 1.00000
25 -6.7022 1.00003
26 -6.5993 1.00051
27 -6.2316 0.99946
28 -1.5980 -0.00000
29 -0.5457 0.00000
30 -0.1783 0.00000
31 -0.1532 0.00000
32 0.0489 0.00000
33 0.1030 0.00000
34 0.1110 0.00000
35 0.2360 0.00000
36 0.2895 0.00000
37 0.2991 0.00000
38 0.3650 0.00000
39 0.4572 0.00000
40 0.4613 0.00000
41 0.4679 0.00000
42 0.4794 0.00000
43 0.5055 0.00000
44 0.5180 0.00000
45 0.5463 0.00000
46 0.5908 0.00000
47 0.6401 0.00000
48 0.6712 0.00000
49 0.6925 0.00000
50 0.7113 0.00000
51 0.7404 0.00000
52 0.7966 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 -24.8132 1.00000
3 -24.7713 1.00000
4 -18.7734 1.00000
5 -17.1428 1.00000
6 -16.7163 1.00000
7 -16.4214 1.00000
8 -14.1450 1.00000
9 -12.9169 1.00000
10 -11.8572 1.00000
11 -11.5839 1.00000
12 -11.3690 1.00000
13 -10.8736 1.00000
14 -10.8204 1.00000
15 -10.6771 1.00000
16 -10.5014 1.00000
17 -10.4278 1.00000
18 -10.2324 1.00000
19 -9.6482 1.00000
20 -8.2743 1.00000
21 -7.7500 1.00000
22 -7.5312 1.00000
23 -6.9022 1.00000
24 -6.8004 1.00000
25 -6.7022 1.00003
26 -6.5993 1.00051
27 -6.2316 0.99946
28 -1.5980 -0.00000
29 -0.5457 0.00000
30 -0.1783 0.00000
31 -0.1532 0.00000
32 0.0489 0.00000
33 0.1030 0.00000
34 0.1110 0.00000
35 0.2360 0.00000
36 0.2895 0.00000
37 0.2991 0.00000
38 0.3650 0.00000
39 0.4572 0.00000
40 0.4613 0.00000
41 0.4679 0.00000
42 0.4794 0.00000
43 0.5055 0.00000
44 0.5180 0.00000
45 0.5463 0.00000
46 0.5908 0.00000
47 0.6401 0.00000
48 0.6712 0.00000
49 0.6926 0.00000
50 0.7113 0.00000
51 0.7404 0.00000
52 0.7966 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 15.163 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
-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
11.567 -5.964 -0.680 1.224 -0.111 0.290 -0.516 0.049
-5.964 3.263 0.497 -0.900 0.081 -0.196 0.348 -0.034
-0.680 0.497 5.188 0.619 0.022 -1.625 -0.313 -0.009
1.224 -0.900 0.619 5.386 0.261 -0.313 -1.684 -0.128
-0.111 0.081 0.022 0.261 5.579 -0.009 -0.128 -1.798
0.290 -0.196 -1.625 -0.313 -0.009 0.532 0.136 0.003
-0.516 0.348 -0.313 -1.684 -0.128 0.136 0.548 0.054
0.049 -0.034 -0.009 -0.128 -1.798 0.003 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 1155.23530 2151.73628 1310.43411 -23.26055 -205.82690 -232.10298
Hartree 1726.16994 2745.95813 2062.96911 -35.87467 -182.00274 -193.78886
E(xc) -215.74422 -215.44650 -215.61965 0.23139 -0.01619 0.00849
Local -3439.62538 -5465.58935 -3947.58886 59.05521 390.30396 424.26167
n-local -88.12729 -93.83404 -95.63142 -2.11202 -1.53104 -1.84288
augment 13.62884 15.33381 15.72029 0.51760 0.20349 0.43066
Kinetic 844.53138 857.80314 865.48077 1.33029 -1.10385 2.99147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9872768 -3.0943807 -3.2914959 -0.1127647 0.0267303 -0.0424240
in kB -0.3988456 -0.4131455 -0.4394633 -0.0150557 0.0035689 -0.0056642
external PRESSURE = -0.4171515 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.323E+02 0.499E+02 0.104E+02 0.332E+02 -.520E+02 -.382E-01 -.912E+00 0.205E+01 0.484E-03 0.360E-03 0.186E-02
0.160E+02 -.365E+01 0.141E+03 -.167E+02 0.123E+01 -.139E+03 0.633E+00 0.230E+01 -.223E+01 0.202E-02 0.196E-02 0.373E-02
-.638E+02 -.184E+03 0.896E+02 0.639E+02 0.185E+03 -.897E+02 -.133E+00 -.377E+00 0.144E+00 0.176E-02 0.169E-02 0.411E-02
0.843E+02 0.214E+03 -.715E+02 -.861E+02 -.219E+03 0.752E+02 0.183E+01 0.511E+01 -.371E+01 -.470E-02 -.491E-03 -.114E-02
-.232E+03 0.678E+02 0.236E+02 0.238E+03 -.700E+02 -.260E+02 -.585E+01 0.217E+01 0.238E+01 0.110E-02 0.447E-02 0.199E-02
0.221E+03 -.952E+02 -.354E+02 -.227E+03 0.971E+02 0.347E+02 0.629E+01 -.191E+01 0.719E+00 -.323E-03 -.149E-02 0.204E-03
0.179E+02 0.190E+02 0.809E+02 -.195E+02 -.215E+02 -.856E+02 0.160E+01 0.246E+01 0.475E+01 0.197E-03 -.259E-03 0.109E-04
-.122E+02 -.492E+02 0.628E+02 0.127E+02 0.520E+02 -.677E+02 -.496E+00 -.279E+01 0.490E+01 0.348E-03 -.337E-03 0.124E-02
-.294E+02 -.624E+02 -.308E+02 0.311E+02 0.652E+02 0.354E+02 -.173E+01 -.280E+01 -.465E+01 -.695E-03 -.913E-03 -.269E-03
-.368E+02 0.739E+02 -.177E+02 0.411E+02 -.774E+02 0.185E+02 -.428E+01 0.347E+01 -.862E+00 -.909E-03 -.996E-03 -.623E-03
0.374E+02 0.195E+02 -.697E+02 -.393E+02 -.177E+02 0.746E+02 0.184E+01 -.176E+01 -.496E+01 -.680E-03 0.138E-03 -.160E-03
0.596E+02 0.607E+02 0.232E+02 -.637E+02 -.635E+02 -.257E+02 0.413E+01 0.287E+01 0.254E+01 -.101E-02 0.879E-03 -.221E-03
-.400E+02 0.745E+02 -.436E+01 0.403E+02 -.801E+02 0.475E+01 -.337E+00 0.554E+01 -.407E+00 0.140E-02 0.866E-03 0.118E-02
-.492E+02 -.475E+01 0.646E+02 0.498E+02 0.620E+01 -.699E+02 -.632E+00 -.144E+01 0.535E+01 -.277E-03 0.188E-03 0.399E-03
-.800E+02 -.180E+02 -.336E+02 0.843E+02 0.202E+02 0.365E+02 -.428E+01 -.223E+01 -.291E+01 -.487E-03 0.169E-02 -.834E-03
0.759E+02 0.347E+02 -.884E+01 -.792E+02 -.391E+02 0.879E+01 0.336E+01 0.441E+01 0.485E-01 0.582E-05 -.175E-03 0.920E-03
0.452E+02 -.514E+02 -.562E+02 -.468E+02 0.548E+02 0.604E+02 0.156E+01 -.338E+01 -.428E+01 -.170E-04 0.504E-03 -.238E-03
0.453E+02 -.499E+02 0.478E+02 -.460E+02 0.527E+02 -.525E+02 0.690E+00 -.279E+01 0.477E+01 -.190E-03 -.894E-03 -.654E-03
0.780E+02 0.143E+03 0.205E+03 -.810E+02 -.142E+03 -.239E+03 0.292E+01 -.136E+01 0.338E+02 0.553E-02 0.400E-02 0.208E-02
-.143E+03 -.273E+02 -.207E+03 0.138E+03 0.374E+02 0.240E+03 0.478E+01 -.101E+02 -.329E+02 -.640E-03 -.847E-02 0.758E-02
0.231E+02 -.119E+03 -.228E+03 -.414E+01 0.125E+03 0.258E+03 -.189E+02 -.566E+01 -.295E+02 0.534E-03 -.237E-02 0.225E-02
-----------------------------------------------------------------------------------------------
0.704E+01 0.916E+01 0.249E+02 0.426E-13 0.128E-12 -.568E-13 -.705E+01 -.916E+01 -.249E+02 0.345E-02 0.348E-03 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24441 10.43991 10.27796 -0.018050 0.010864 -0.061585
6.44216 11.39968 8.69257 -0.059177 -0.109721 0.013846
6.93678 12.64320 8.62764 0.038203 0.089137 0.003697
5.18213 7.94181 10.62737 -0.000816 0.027265 -0.010099
8.87138 9.76902 10.54315 0.081857 -0.025084 -0.002588
3.95945 11.56904 11.19685 0.001041 -0.002371 0.002385
6.12887 10.92066 7.75696 -0.004080 -0.005151 0.008880
7.03410 13.18444 7.68088 0.003388 -0.005323 0.005207
7.26885 13.18229 9.52036 0.000419 0.005712 0.012027
6.03085 7.25824 10.79686 -0.009061 0.009170 0.006500
4.81933 8.30094 11.60599 0.006334 -0.007152 -0.019506
4.37356 7.38305 10.13119 0.026414 0.014449 0.019566
8.93144 8.67020 10.62253 -0.017359 0.006553 -0.009917
8.98456 10.05381 9.48318 0.006727 0.008857 -0.006615
9.70743 10.20448 11.11228 -0.020997 -0.009236 -0.014657
3.29717 10.68592 11.18599 0.013410 0.005077 -0.006515
3.65658 12.22417 12.02569 -0.014124 0.011826 0.005488
3.82975 12.11746 10.24794 0.002588 0.010042 -0.000316
5.56882 9.01879 9.77163 -0.003001 -0.027917 0.015982
7.65549 10.25093 11.10140 -0.032236 0.002757 0.042339
5.31869 11.19728 11.41254 -0.001481 -0.009754 -0.004119
-----------------------------------------------------------------------------------
total drift: -0.011898 -0.001887 -0.008120
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5418427318 eV
energy without entropy= -116.5538803971 energy(sigma->0) = -116.54585529
d Force = 0.3003924E-04[-0.336E-05, 0.634E-04] d Energy = 0.3627520E-04-0.624E-05
d Force = 0.1722159E+00[ 0.174E+00, 0.170E+00] d Ewald = 0.1722161E+00-0.239E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 235( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1642629E-03 (-0.2582159E-02)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4844125 magnetization 0.0000000
free energy = -0.116542006018E+03 energy without entropy= -0.116554040677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 235( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1920428E-04 (-0.3465187E-04)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4843005 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6789
1.6789
free energy = -0.116542025222E+03 energy without entropy= -0.116554057078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 235( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2855587E-05 (-0.1886578E-05)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4843005 magnetization -0.0000000
free energy = -0.116542028078E+03 energy without entropy= -0.116554060087E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4115 3 -58.8251 4 -59.5890 5 -59.5326
6 -59.5318 7 -41.8744 8 -42.0376 9 -42.0042 10 -41.8425
11 -41.8810 12 -41.8601 13 -41.7747 14 -41.8156 15 -41.7724
16 -41.7937 17 -41.8034 18 -41.7993 19 -80.3266 20 -80.2639
21 -80.2497
E-fermi : -6.0636 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 -25.4602 1.00000
2 -24.8118 1.00000
3 -24.7704 1.00000
4 -18.7733 1.00000
5 -17.1422 1.00000
6 -16.7148 1.00000
7 -16.4214 1.00000
8 -14.1478 1.00000
9 -12.9167 1.00000
10 -11.8565 1.00000
11 -11.5829 1.00000
12 -11.3699 1.00000
13 -10.8733 1.00000
14 -10.8202 1.00000
15 -10.6773 1.00000
16 -10.5005 1.00000
17 -10.4272 1.00000
18 -10.2317 1.00000
19 -9.6493 1.00000
20 -8.2768 1.00000
21 -7.7496 1.00000
22 -7.5313 1.00000
23 -6.9019 1.00000
24 -6.8010 1.00000
25 -6.7011 1.00003
26 -6.5998 1.00050
27 -6.2315 0.99947
28 -1.6015 -0.00000
29 -0.5458 0.00000
30 -0.1790 0.00000
31 -0.1527 0.00000
32 0.0483 0.00000
33 0.1023 0.00000
34 0.1106 0.00000
35 0.2354 0.00000
36 0.2891 0.00000
37 0.2978 0.00000
38 0.3651 0.00000
39 0.4571 0.00000
40 0.4609 0.00000
41 0.4671 0.00000
42 0.4786 0.00000
43 0.5043 0.00000
44 0.5180 0.00000
45 0.5466 0.00000
46 0.5915 0.00000
47 0.6424 0.00000
48 0.6705 0.00000
49 0.6869 0.00000
50 0.7111 0.00000
51 0.7405 0.00000
52 0.7942 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 -24.8118 1.00000
3 -24.7704 1.00000
4 -18.7733 1.00000
5 -17.1422 1.00000
6 -16.7148 1.00000
7 -16.4214 1.00000
8 -14.1478 1.00000
9 -12.9167 1.00000
10 -11.8565 1.00000
11 -11.5829 1.00000
12 -11.3699 1.00000
13 -10.8733 1.00000
14 -10.8202 1.00000
15 -10.6773 1.00000
16 -10.5005 1.00000
17 -10.4272 1.00000
18 -10.2317 1.00000
19 -9.6493 1.00000
20 -8.2768 1.00000
21 -7.7496 1.00000
22 -7.5313 1.00000
23 -6.9019 1.00000
24 -6.8010 1.00000
25 -6.7011 1.00003
26 -6.5998 1.00050
27 -6.2315 0.99947
28 -1.6015 -0.00000
29 -0.5458 0.00000
30 -0.1790 0.00000
31 -0.1527 0.00000
32 0.0483 0.00000
33 0.1023 0.00000
34 0.1106 0.00000
35 0.2354 0.00000
36 0.2891 0.00000
37 0.2978 0.00000
38 0.3651 0.00000
39 0.4571 0.00000
40 0.4609 0.00000
41 0.4671 0.00000
42 0.4786 0.00000
43 0.5043 0.00000
44 0.5180 0.00000
45 0.5466 0.00000
46 0.5915 0.00000
47 0.6424 0.00000
48 0.6705 0.00000
49 0.6869 0.00000
50 0.7111 0.00000
51 0.7405 0.00000
52 0.7942 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 15.163 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
-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
11.560 -5.960 -0.676 1.226 -0.111 0.289 -0.517 0.049
-5.960 3.261 0.495 -0.901 0.081 -0.196 0.349 -0.034
-0.676 0.495 5.184 0.618 0.021 -1.623 -0.313 -0.009
1.226 -0.901 0.618 5.385 0.260 -0.312 -1.683 -0.128
-0.111 0.081 0.021 0.260 5.575 -0.009 -0.128 -1.797
0.289 -0.196 -1.623 -0.312 -0.009 0.532 0.136 0.002
-0.517 0.349 -0.313 -1.683 -0.128 0.136 0.548 0.054
0.049 -0.034 -0.009 -0.128 -1.797 0.002 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 1154.53565 2151.95871 1310.64528 -23.71339 -206.04773 -231.95613
Hartree 1725.70542 2746.15073 2063.00644 -36.20894 -182.12840 -193.71991
E(xc) -215.74082 -215.44236 -215.61578 0.23122 -0.01620 0.00920
Local -3438.49058 -5466.01220 -3947.80439 59.82530 390.64199 424.06710
n-local -88.13113 -93.83475 -95.62350 -2.12078 -1.53286 -1.84709
augment 13.63034 15.33313 15.71858 0.51939 0.20375 0.42992
Kinetic 844.53806 857.77779 865.45000 1.34743 -1.10533 2.97482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0089245 -3.1248029 -3.2792246 -0.1197855 0.0152115 -0.0421022
in kB -0.4017359 -0.4172074 -0.4378249 -0.0159931 0.0020310 -0.0056213
external PRESSURE = -0.4189227 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.323E+02 0.500E+02 0.103E+02 0.332E+02 -.521E+02 -.377E-01 -.926E+00 0.204E+01 -.136E-02 -.743E-03 -.466E-03
0.160E+02 -.368E+01 0.141E+03 -.167E+02 0.129E+01 -.139E+03 0.634E+00 0.231E+01 -.222E+01 0.180E-03 0.133E-02 0.451E-03
-.637E+02 -.184E+03 0.895E+02 0.639E+02 0.185E+03 -.897E+02 -.139E+00 -.393E+00 0.147E+00 0.537E-03 0.212E-02 0.106E-02
0.842E+02 0.214E+03 -.716E+02 -.861E+02 -.219E+03 0.753E+02 0.183E+01 0.511E+01 -.372E+01 -.171E-02 0.145E-02 -.263E-02
-.232E+03 0.679E+02 0.236E+02 0.238E+03 -.701E+02 -.259E+02 -.585E+01 0.217E+01 0.237E+01 0.275E-02 0.111E-02 -.595E-03
0.221E+03 -.953E+02 -.354E+02 -.227E+03 0.972E+02 0.347E+02 0.629E+01 -.191E+01 0.720E+00 -.562E-03 -.282E-03 -.324E-03
0.179E+02 0.190E+02 0.809E+02 -.195E+02 -.215E+02 -.856E+02 0.160E+01 0.246E+01 0.475E+01 -.149E-03 -.390E-03 -.553E-03
-.122E+02 -.492E+02 0.629E+02 0.127E+02 0.520E+02 -.678E+02 -.494E+00 -.279E+01 0.491E+01 0.225E-03 0.234E-03 0.208E-03
-.294E+02 -.623E+02 -.308E+02 0.312E+02 0.651E+02 0.354E+02 -.173E+01 -.280E+01 -.466E+01 -.267E-03 0.842E-04 0.941E-04
-.369E+02 0.739E+02 -.177E+02 0.411E+02 -.773E+02 0.186E+02 -.428E+01 0.347E+01 -.865E+00 -.523E-03 -.433E-03 -.679E-03
0.375E+02 0.195E+02 -.697E+02 -.393E+02 -.177E+02 0.746E+02 0.184E+01 -.176E+01 -.496E+01 -.354E-03 0.202E-03 -.304E-03
0.595E+02 0.608E+02 0.231E+02 -.637E+02 -.636E+02 -.257E+02 0.413E+01 0.287E+01 0.254E+01 -.545E-03 0.778E-03 -.408E-03
-.399E+02 0.745E+02 -.425E+01 0.402E+02 -.801E+02 0.464E+01 -.326E+00 0.554E+01 -.398E+00 0.122E-02 0.334E-03 0.552E-03
-.492E+02 -.482E+01 0.645E+02 0.499E+02 0.627E+01 -.699E+02 -.637E+00 -.144E+01 0.535E+01 -.140E-04 -.103E-03 -.240E-04
-.800E+02 -.178E+02 -.336E+02 0.843E+02 0.200E+02 0.365E+02 -.428E+01 -.221E+01 -.292E+01 0.206E-03 0.993E-03 -.594E-03
0.759E+02 0.347E+02 -.874E+01 -.792E+02 -.391E+02 0.868E+01 0.336E+01 0.441E+01 0.568E-01 -.135E-03 -.104E-03 0.494E-03
0.452E+02 -.513E+02 -.562E+02 -.468E+02 0.547E+02 0.605E+02 0.156E+01 -.337E+01 -.428E+01 -.675E-04 0.457E-03 -.169E-03
0.452E+02 -.499E+02 0.477E+02 -.459E+02 0.528E+02 -.525E+02 0.688E+00 -.280E+01 0.477E+01 -.137E-03 -.511E-03 -.620E-03
0.781E+02 0.143E+03 0.205E+03 -.811E+02 -.142E+03 -.239E+03 0.293E+01 -.137E+01 0.338E+02 0.303E-02 0.342E-02 -.167E-02
-.143E+03 -.275E+02 -.207E+03 0.138E+03 0.376E+02 0.240E+03 0.477E+01 -.101E+02 -.329E+02 0.754E-03 -.502E-02 -.219E-03
0.231E+02 -.119E+03 -.228E+03 -.416E+01 0.125E+03 0.258E+03 -.189E+02 -.565E+01 -.295E+02 0.186E-03 -.365E-03 0.936E-04
-----------------------------------------------------------------------------------------------
0.704E+01 0.920E+01 0.249E+02 0.426E-13 -.568E-13 0.114E-12 -.706E+01 -.920E+01 -.249E+02 0.327E-02 0.457E-02 -.630E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24417 10.44032 10.27752 -0.014984 0.000266 -0.056756
6.44176 11.39986 8.69208 -0.049575 -0.086289 0.019420
6.93652 12.64378 8.62704 0.027077 0.058407 0.011949
5.18293 7.94189 10.62785 0.000803 0.021961 -0.003172
8.87119 9.76835 10.54319 0.067472 -0.029683 -0.006201
3.95942 11.56946 11.19688 0.002362 -0.003340 0.005699
6.12826 10.92087 7.75679 -0.006077 -0.006840 0.002478
7.03327 13.18453 7.68042 0.005445 0.001728 -0.004781
7.26899 13.18252 9.51966 0.000782 0.007786 0.013798
6.03253 7.25937 10.79794 -0.012057 0.010320 0.006969
4.81946 8.30113 11.60631 0.007095 -0.008836 -0.022281
4.37525 7.38185 10.13178 0.025149 0.013558 0.019568
8.92909 8.66919 10.62085 -0.016548 0.009790 -0.009329
8.98539 10.05441 9.48364 0.007485 0.009438 -0.004973
9.70730 10.20147 11.11358 -0.017500 -0.006499 -0.011816
3.29719 10.68619 11.18438 0.015331 0.007797 -0.006359
3.65634 12.22323 12.02689 -0.013783 0.009585 0.001428
3.83010 12.11932 10.24872 0.002376 0.009999 0.001365
5.56855 9.01859 9.77176 0.003114 -0.012393 0.013144
7.65535 10.25154 11.10120 -0.027444 0.001159 0.036324
5.31876 11.19747 11.41249 -0.006521 -0.007915 -0.006477
-----------------------------------------------------------------------------------
total drift: -0.011851 -0.001754 -0.007361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5420280778 eV
energy without entropy= -116.5540600865 energy(sigma->0) = -116.54603875
d Force = 0.1767204E-03[ 0.159E-03, 0.195E-03] d Energy = 0.1853460E-03-0.863E-05
d Force = 0.2660611E+00[ 0.267E+00, 0.265E+00] d Ewald = 0.2660612E+00-0.439E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000185 1 .order -0.000177 -0.000195 -0.000159
(g-gl).g = 0.207E-02 g.g = 0.222E-02 gl.gl = 0.122E-02
g(Force) = 0.222E-02 g(Stress)= 0.000E+00 ortho =-0.168E-04
gamma = 1.69482
trial = 0.08895
opt step = 0.35578 (harmonic = 0.47887) maximal distance =0.00745529
next E = -116.542367 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1216246E-03 (-0.2344236E-01)
number of electron 53.9999988 magnetization 0.0000000
augmentation part 2.4840299 magnetization -0.0000000
free energy = -0.116542146847E+03 energy without entropy= -0.116554169132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1893997E-03 (-0.3200887E-03)
number of electron 53.9999988 magnetization 0.0000000
augmentation part 2.4837334 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6334
1.6334
free energy = -0.116542336247E+03 energy without entropy= -0.116554350415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3193970E-05 (-0.1513368E-04)
number of electron 53.9999988 magnetization 0.0000000
augmentation part 2.4838829 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
0.9492 2.4484
free energy = -0.116542339441E+03 energy without entropy= -0.116554354742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1154384E-04 (-0.3768079E-05)
number of electron 53.9999988 magnetization -0.0000000
augmentation part 2.4839018 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
2.4311 1.1394 1.1394
free energy = -0.116542350984E+03 energy without entropy= -0.116554366031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1378912E-06 (-0.7396603E-06)
number of electron 53.9999988 magnetization -0.0000000
augmentation part 2.4839018 magnetization 0.0000000
free energy = -0.116542350846E+03 energy without entropy= -0.116554363710E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7873 2 -58.4152 3 -58.8290 4 -59.5864 5 -59.5329
6 -59.5333 7 -41.8831 8 -42.0512 9 -42.0122 10 -41.8345
11 -41.8738 12 -41.8590 13 -41.7723 14 -41.8152 15 -41.7810
16 -41.7929 17 -41.8012 18 -41.7998 19 -80.3261 20 -80.2573
21 -80.2496
E-fermi : -6.0619 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 -25.4560 1.00000
2 -24.8073 1.00000
3 -24.7667 1.00000
4 -18.7717 1.00000
5 -17.1396 1.00000
6 -16.7102 1.00000
7 -16.4201 1.00000
8 -14.1553 1.00000
9 -12.9152 1.00000
10 -11.8547 1.00000
11 -11.5787 1.00000
12 -11.3716 1.00000
13 -10.8723 1.00000
14 -10.8193 1.00000
15 -10.6768 1.00000
16 -10.4973 1.00000
17 -10.4250 1.00000
18 -10.2280 1.00000
19 -9.6521 1.00000
20 -8.2837 1.00000
21 -7.7482 1.00000
22 -7.5307 1.00000
23 -6.8997 1.00000
24 -6.8017 1.00000
25 -6.6968 1.00003
26 -6.6005 1.00047
27 -6.2298 0.99950
28 -1.6111 -0.00000
29 -0.5456 0.00000
30 -0.1806 0.00000
31 -0.1532 0.00000
32 0.0466 0.00000
33 0.1023 0.00000
34 0.1100 0.00000
35 0.2352 0.00000
36 0.2918 0.00000
37 0.2954 0.00000
38 0.3653 0.00000
39 0.4589 0.00000
40 0.4601 0.00000
41 0.4660 0.00000
42 0.4781 0.00000
43 0.5010 0.00000
44 0.5177 0.00000
45 0.5515 0.00000
46 0.5940 0.00000
47 0.6497 0.00000
48 0.6714 0.00000
49 0.6805 0.00000
50 0.7140 0.00000
51 0.7410 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 -25.4560 1.00000
2 -24.8073 1.00000
3 -24.7667 1.00000
4 -18.7717 1.00000
5 -17.1396 1.00000
6 -16.7102 1.00000
7 -16.4201 1.00000
8 -14.1553 1.00000
9 -12.9152 1.00000
10 -11.8547 1.00000
11 -11.5787 1.00000
12 -11.3716 1.00000
13 -10.8723 1.00000
14 -10.8193 1.00000
15 -10.6768 1.00000
16 -10.4973 1.00000
17 -10.4250 1.00000
18 -10.2280 1.00000
19 -9.6521 1.00000
20 -8.2837 1.00000
21 -7.7482 1.00000
22 -7.5307 1.00000
23 -6.8997 1.00000
24 -6.8017 1.00000
25 -6.6968 1.00003
26 -6.6005 1.00047
27 -6.2298 0.99950
28 -1.6111 -0.00000
29 -0.5456 0.00000
30 -0.1805 0.00000
31 -0.1532 0.00000
32 0.0466 0.00000
33 0.1023 0.00000
34 0.1100 0.00000
35 0.2352 0.00000
36 0.2917 0.00000
37 0.2954 0.00000
38 0.3653 0.00000
39 0.4589 0.00000
40 0.4601 0.00000
41 0.4660 0.00000
42 0.4781 0.00000
43 0.5010 0.00000
44 0.5177 0.00000
45 0.5515 0.00000
46 0.5940 0.00000
47 0.6497 0.00000
48 0.6714 0.00000
49 0.6805 0.00000
50 0.7139 0.00000
51 0.7410 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 -0.004 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 4.353 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 27.407 -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 4.353 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
11.541 -5.948 -0.667 1.231 -0.111 0.285 -0.519 0.049
-5.948 3.254 0.490 -0.904 0.081 -0.193 0.350 -0.034
-0.667 0.490 5.175 0.613 0.019 -1.620 -0.311 -0.008
1.231 -0.904 0.613 5.384 0.254 -0.310 -1.683 -0.125
-0.111 0.081 0.019 0.254 5.563 -0.008 -0.126 -1.792
0.285 -0.193 -1.620 -0.310 -0.008 0.531 0.135 0.002
-0.519 0.350 -0.311 -1.683 -0.126 0.135 0.548 0.053
0.049 -0.034 -0.008 -0.125 -1.792 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 1152.42976 2152.61939 1311.27736 -25.07079 -206.71302 -231.51094
Hartree 1724.28039 2746.71618 2063.10046 -37.20748 -182.49752 -193.51107
E(xc) -215.73144 -215.43066 -215.60501 0.23074 -0.01613 0.01136
Local -3435.04921 -5467.26928 -3948.42722 62.12831 391.64912 423.47861
n-local -88.13997 -93.82764 -95.59891 -2.14347 -1.53588 -1.85821
augment 13.63424 15.33007 15.71246 0.52468 0.20462 0.42768
Kinetic 844.54992 857.68643 865.34452 1.39709 -1.11200 2.92259
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0821564 -3.2313537 -3.2521862 -0.1409237 -0.0208093 -0.0399858
in kB -0.4115134 -0.4314335 -0.4342149 -0.0188154 -0.0027784 -0.0053387
external PRESSURE = -0.4257206 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.323E+02 0.504E+02 0.103E+02 0.332E+02 -.525E+02 -.405E-01 -.974E+00 0.203E+01 0.949E-03 0.579E-03 -.194E-03
0.159E+02 -.378E+01 0.141E+03 -.166E+02 0.144E+01 -.139E+03 0.632E+00 0.232E+01 -.220E+01 -.227E-02 0.292E-03 -.283E-02
-.636E+02 -.184E+03 0.895E+02 0.638E+02 0.184E+03 -.896E+02 -.153E+00 -.435E+00 0.157E+00 -.186E-02 0.233E-02 -.320E-02
0.840E+02 0.214E+03 -.720E+02 -.858E+02 -.219E+03 0.757E+02 0.183E+01 0.511E+01 -.372E+01 0.294E-02 0.678E-03 0.697E-03
-.232E+03 0.681E+02 0.234E+02 0.238E+03 -.703E+02 -.258E+02 -.586E+01 0.217E+01 0.235E+01 -.134E-02 -.130E-02 0.772E-03
0.221E+03 -.953E+02 -.354E+02 -.227E+03 0.972E+02 0.347E+02 0.628E+01 -.191E+01 0.721E+00 -.119E-04 0.178E-02 -.306E-03
0.179E+02 0.190E+02 0.808E+02 -.196E+02 -.215E+02 -.856E+02 0.161E+01 0.247E+01 0.476E+01 -.126E-03 0.370E-03 -.933E-04
-.121E+02 -.492E+02 0.629E+02 0.126E+02 0.520E+02 -.679E+02 -.486E+00 -.279E+01 0.493E+01 -.339E-03 0.491E-04 -.114E-04
-.295E+02 -.623E+02 -.308E+02 0.312E+02 0.651E+02 0.354E+02 -.174E+01 -.280E+01 -.466E+01 -.228E-03 0.362E-03 -.309E-03
-.370E+02 0.737E+02 -.179E+02 0.413E+02 -.771E+02 0.187E+02 -.429E+01 0.345E+01 -.873E+00 0.200E-03 0.267E-03 -.217E-04
0.375E+02 0.195E+02 -.697E+02 -.394E+02 -.177E+02 0.746E+02 0.185E+01 -.176E+01 -.495E+01 0.433E-03 0.115E-03 0.486E-04
0.594E+02 0.610E+02 0.231E+02 -.635E+02 -.639E+02 -.256E+02 0.412E+01 0.289E+01 0.254E+01 0.153E-03 0.687E-04 -.106E-03
-.396E+02 0.746E+02 -.395E+01 0.399E+02 -.801E+02 0.431E+01 -.292E+00 0.554E+01 -.370E+00 0.303E-04 0.160E-03 0.139E-03
-.493E+02 -.503E+01 0.644E+02 0.500E+02 0.650E+01 -.697E+02 -.651E+00 -.146E+01 0.534E+01 -.200E-03 -.138E-03 -.151E-03
-.801E+02 -.174E+02 -.339E+02 0.843E+02 0.196E+02 0.368E+02 -.429E+01 -.218E+01 -.295E+01 -.420E-04 -.749E-04 0.847E-04
0.759E+02 0.347E+02 -.845E+01 -.792E+02 -.391E+02 0.836E+01 0.335E+01 0.441E+01 0.816E-01 -.165E-03 0.226E-03 0.312E-04
0.453E+02 -.510E+02 -.564E+02 -.468E+02 0.544E+02 0.607E+02 0.156E+01 -.335E+01 -.429E+01 -.395E-04 0.319E-03 -.263E-04
0.451E+02 -.502E+02 0.475E+02 -.458E+02 0.530E+02 -.523E+02 0.682E+00 -.282E+01 0.475E+01 0.421E-04 0.261E-03 -.325E-03
0.784E+02 0.143E+03 0.205E+03 -.814E+02 -.141E+03 -.239E+03 0.298E+01 -.138E+01 0.338E+02 -.143E-03 -.113E-02 -.973E-04
-.143E+03 -.281E+02 -.207E+03 0.138E+03 0.383E+02 0.240E+03 0.474E+01 -.102E+02 -.329E+02 0.325E-03 0.214E-02 -.574E-04
0.231E+02 -.119E+03 -.228E+03 -.422E+01 0.125E+03 0.257E+03 -.189E+02 -.562E+01 -.295E+02 0.846E-03 0.194E-02 -.481E-03
-----------------------------------------------------------------------------------------------
0.707E+01 0.933E+01 0.249E+02 0.142E-13 -.995E-13 -.284E-12 -.708E+01 -.935E+01 -.249E+02 -.845E-03 0.930E-02 -.644E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24343 10.44154 10.27617 -0.005694 -0.031653 -0.040944
6.44055 11.40041 8.69063 -0.022915 -0.018473 0.035933
6.93574 12.64550 8.62524 -0.004814 -0.034345 0.038390
5.18533 7.94211 10.62931 0.009530 0.004935 0.020585
8.87059 9.76633 10.54333 0.027138 -0.043276 -0.017034
3.95931 11.57072 11.19698 0.003786 -0.005545 0.015125
6.12642 10.92149 7.75629 -0.012474 -0.012533 -0.017300
7.03077 13.18481 7.67902 0.011733 0.024161 -0.036170
7.26942 13.18322 9.51757 0.002521 0.015555 0.020208
6.03757 7.26273 10.80119 -0.021023 0.013681 0.007846
4.81987 8.30170 11.60727 0.008918 -0.013077 -0.030321
4.38033 7.37823 10.13353 0.020545 0.010997 0.018935
8.92202 8.66615 10.61580 -0.013437 0.020457 -0.008057
8.98790 10.05619 9.48500 0.010243 0.010663 0.000261
9.70692 10.19246 11.11747 -0.006952 0.001155 -0.003691
3.29726 10.68700 11.17954 0.021262 0.016473 -0.006034
3.65561 12.22043 12.03049 -0.012594 0.002828 -0.011760
3.83113 12.12492 10.25106 0.001542 0.009739 0.006664
5.56772 9.01799 9.77216 0.020235 0.034345 0.001889
7.65493 10.25337 11.10059 -0.015928 -0.002914 0.019272
5.31897 11.19804 11.41234 -0.021625 -0.003174 -0.013797
-----------------------------------------------------------------------------------
total drift: -0.009131 -0.004391 -0.000874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5423508465 eV
energy without entropy= -116.5543637103 energy(sigma->0) = -116.54635513
d Force = 0.3124918E-03[ 0.149E-03, 0.476E-03] d Energy = 0.3227686E-03-0.103E-04
d Force = 0.8131471E+00[ 0.824E+00, 0.802E+00] d Ewald = 0.8131486E+00-0.147E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8691643E-05 (-0.4894002E-02)
number of electron 53.9999988 magnetization -0.0000000
augmentation part 2.4836908 magnetization 0.0000000
free energy = -0.116542342293E+03 energy without entropy= -0.116554351564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3883742E-04 (-0.6746359E-04)
number of electron 53.9999988 magnetization -0.0000000
augmentation part 2.4835554 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
1.6282
free energy = -0.116542381130E+03 energy without entropy= -0.116554387445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2079114E-05 (-0.3223627E-05)
number of electron 53.9999988 magnetization -0.0000000
augmentation part 2.4835554 magnetization 0.0000000
free energy = -0.116542383209E+03 energy without entropy= -0.116554390081E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7879 2 -58.4184 3 -58.8308 4 -59.5851 5 -59.5327
6 -59.5347 7 -41.8878 8 -42.0584 9 -42.0149 10 -41.8324
11 -41.8713 12 -41.8570 13 -41.7721 14 -41.8142 15 -41.7834
16 -41.7916 17 -41.8005 18 -41.8001 19 -80.3242 20 -80.2574
21 -80.2494
E-fermi : -6.0615 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 -25.4543 1.00000
2 -24.8058 1.00000
3 -24.7649 1.00000
4 -18.7712 1.00000
5 -17.1384 1.00000
6 -16.7078 1.00000
7 -16.4196 1.00000
8 -14.1591 1.00000
9 -12.9147 1.00000
10 -11.8537 1.00000
11 -11.5771 1.00000
12 -11.3727 1.00000
13 -10.8719 1.00000
14 -10.8188 1.00000
15 -10.6767 1.00000
16 -10.4958 1.00000
17 -10.4240 1.00000
18 -10.2266 1.00000
19 -9.6534 1.00000
20 -8.2871 1.00000
21 -7.7475 1.00000
22 -7.5306 1.00000
23 -6.8990 1.00000
24 -6.8023 1.00000
25 -6.6951 1.00004
26 -6.6010 1.00046
27 -6.2294 0.99951
28 -1.6157 -0.00000
29 -0.5455 0.00000
30 -0.1809 0.00000
31 -0.1537 0.00000
32 0.0463 0.00000
33 0.1029 0.00000
34 0.1098 0.00000
35 0.2355 0.00000
36 0.2923 0.00000
37 0.2954 0.00000
38 0.3654 0.00000
39 0.4586 0.00000
40 0.4608 0.00000
41 0.4660 0.00000
42 0.4790 0.00000
43 0.5010 0.00000
44 0.5187 0.00000
45 0.5521 0.00000
46 0.5933 0.00000
47 0.6499 0.00000
48 0.6713 0.00000
49 0.6813 0.00000
50 0.7140 0.00000
51 0.7419 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 -25.4543 1.00000
2 -24.8058 1.00000
3 -24.7649 1.00000
4 -18.7712 1.00000
5 -17.1384 1.00000
6 -16.7078 1.00000
7 -16.4196 1.00000
8 -14.1591 1.00000
9 -12.9147 1.00000
10 -11.8537 1.00000
11 -11.5771 1.00000
12 -11.3727 1.00000
13 -10.8719 1.00000
14 -10.8188 1.00000
15 -10.6767 1.00000
16 -10.4958 1.00000
17 -10.4240 1.00000
18 -10.2266 1.00000
19 -9.6534 1.00000
20 -8.2871 1.00000
21 -7.7475 1.00000
22 -7.5306 1.00000
23 -6.8990 1.00000
24 -6.8023 1.00000
25 -6.6951 1.00004
26 -6.6010 1.00046
27 -6.2294 0.99951
28 -1.6157 -0.00000
29 -0.5455 0.00000
30 -0.1809 0.00000
31 -0.1537 0.00000
32 0.0463 0.00000
33 0.1029 0.00000
34 0.1098 0.00000
35 0.2355 0.00000
36 0.2923 0.00000
37 0.2954 0.00000
38 0.3654 0.00000
39 0.4586 0.00000
40 0.4608 0.00000
41 0.4660 0.00000
42 0.4790 0.00000
43 0.5010 0.00000
44 0.5187 0.00000
45 0.5521 0.00000
46 0.5933 0.00000
47 0.6499 0.00000
48 0.6713 0.00000
49 0.6813 0.00000
50 0.7140 0.00000
51 0.7419 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 27.407 -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 4.353 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.122 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 8.122 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 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.353 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.122 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 8.122 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
11.534 -5.943 -0.661 1.232 -0.110 0.283 -0.519 0.049
-5.943 3.251 0.486 -0.905 0.081 -0.192 0.351 -0.033
-0.661 0.486 5.171 0.610 0.019 -1.618 -0.310 -0.008
1.232 -0.905 0.610 5.384 0.252 -0.309 -1.683 -0.125
-0.110 0.081 0.019 0.252 5.558 -0.008 -0.125 -1.791
0.283 -0.192 -1.618 -0.309 -0.008 0.530 0.135 0.002
-0.519 0.351 -0.310 -1.683 -0.125 0.135 0.548 0.053
0.049 -0.033 -0.008 -0.125 -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 1151.46549 2152.91754 1311.56503 -25.68956 -207.01797 -231.30553
Hartree 1723.62379 2746.97502 2063.15353 -37.67332 -182.67293 -193.41198
E(xc) -215.72628 -215.42430 -215.59916 0.23049 -0.01612 0.01244
Local -3433.46857 -5467.83772 -3948.72429 63.19060 392.11819 423.20240
n-local -88.14271 -93.82662 -95.58843 -2.15390 -1.53721 -1.86367
augment 13.63663 15.32937 15.71045 0.52714 0.20501 0.42667
Kinetic 844.55727 857.64615 865.29696 1.42291 -1.11199 2.89996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1102376 -3.2764118 -3.2417683 -0.1456500 -0.0330185 -0.0397161
in kB -0.4152627 -0.4374494 -0.4328240 -0.0194464 -0.0044085 -0.0053027
external PRESSURE = -0.4285120 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.322E+02 0.506E+02 0.102E+02 0.332E+02 -.526E+02 -.408E-01 -.994E+00 0.202E+01 -.104E-02 0.358E-03 -.180E-02
0.159E+02 -.383E+01 0.141E+03 -.166E+02 0.151E+01 -.139E+03 0.635E+00 0.233E+01 -.220E+01 0.136E-02 0.223E-02 0.651E-03
-.636E+02 -.184E+03 0.894E+02 0.637E+02 0.184E+03 -.895E+02 -.158E+00 -.457E+00 0.160E+00 0.113E-02 0.152E-02 0.179E-02
0.839E+02 0.214E+03 -.722E+02 -.857E+02 -.219E+03 0.759E+02 0.183E+01 0.510E+01 -.372E+01 -.332E-02 0.157E-02 -.398E-02
-.232E+03 0.682E+02 0.234E+02 0.238E+03 -.705E+02 -.257E+02 -.586E+01 0.218E+01 0.234E+01 0.428E-02 0.274E-02 -.142E-02
0.221E+03 -.953E+02 -.354E+02 -.227E+03 0.972E+02 0.347E+02 0.628E+01 -.192E+01 0.721E+00 -.435E-03 -.307E-03 -.101E-02
0.180E+02 0.190E+02 0.808E+02 -.196E+02 -.215E+02 -.856E+02 0.161E+01 0.247E+01 0.476E+01 0.690E-04 -.326E-03 -.580E-03
-.120E+02 -.492E+02 0.630E+02 0.125E+02 0.520E+02 -.680E+02 -.483E+00 -.280E+01 0.494E+01 0.428E-03 0.214E-03 0.264E-03
-.295E+02 -.623E+02 -.308E+02 0.313E+02 0.651E+02 0.355E+02 -.174E+01 -.280E+01 -.466E+01 -.313E-03 -.546E-04 -.109E-04
-.371E+02 0.737E+02 -.179E+02 0.414E+02 -.771E+02 0.188E+02 -.429E+01 0.344E+01 -.876E+00 -.654E-03 -.759E-03 -.106E-02
0.376E+02 0.194E+02 -.697E+02 -.394E+02 -.177E+02 0.746E+02 0.185E+01 -.176E+01 -.495E+01 -.672E-03 0.311E-03 -.449E-03
0.593E+02 0.611E+02 0.231E+02 -.634E+02 -.640E+02 -.256E+02 0.411E+01 0.290E+01 0.254E+01 -.930E-03 0.106E-02 -.704E-03
-.395E+02 0.747E+02 -.381E+01 0.397E+02 -.802E+02 0.416E+01 -.277E+00 0.553E+01 -.358E+00 0.190E-02 0.575E-03 0.637E-03
-.494E+02 -.512E+01 0.644E+02 0.501E+02 0.660E+01 -.697E+02 -.657E+00 -.147E+01 0.534E+01 0.359E-04 0.851E-04 -.184E-03
-.801E+02 -.172E+02 -.340E+02 0.844E+02 0.194E+02 0.369E+02 -.430E+01 -.217E+01 -.296E+01 0.391E-03 0.158E-02 -.101E-02
0.759E+02 0.347E+02 -.831E+01 -.792E+02 -.391E+02 0.821E+01 0.335E+01 0.441E+01 0.927E-01 -.215E-03 -.145E-03 0.582E-03
0.453E+02 -.509E+02 -.565E+02 -.468E+02 0.543E+02 0.607E+02 0.156E+01 -.333E+01 -.430E+01 -.948E-04 0.766E-03 -.249E-03
0.451E+02 -.503E+02 0.475E+02 -.458E+02 0.531E+02 -.522E+02 0.679E+00 -.283E+01 0.475E+01 -.924E-04 -.633E-03 -.111E-02
0.785E+02 0.143E+03 0.205E+03 -.815E+02 -.141E+03 -.239E+03 0.301E+01 -.139E+01 0.338E+02 0.546E-02 0.710E-02 -.375E-02
-.143E+03 -.284E+02 -.207E+03 0.138E+03 0.387E+02 0.240E+03 0.473E+01 -.103E+02 -.329E+02 0.186E-02 -.673E-02 -.145E-02
0.231E+02 -.119E+03 -.228E+03 -.425E+01 0.125E+03 0.257E+03 -.189E+02 -.560E+01 -.295E+02 0.104E-02 -.106E-03 -.106E-02
-----------------------------------------------------------------------------------------------
0.707E+01 0.940E+01 0.249E+02 -.426E-13 0.171E-12 0.000E+00 -.708E+01 -.941E+01 -.249E+02 0.102E-01 0.110E-01 -.159E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24310 10.44210 10.27556 -0.001741 -0.046135 -0.034291
6.44000 11.40066 8.68997 -0.010505 0.011327 0.042417
6.93539 12.64629 8.62441 -0.020030 -0.076171 0.048372
5.18642 7.94221 10.62997 0.015490 -0.000924 0.030198
8.87031 9.76541 10.54339 0.008429 -0.049466 -0.020743
3.95926 11.57129 11.19703 0.005010 -0.006852 0.019465
6.12558 10.92177 7.75605 -0.015165 -0.014606 -0.025204
7.02963 13.18493 7.67838 0.014412 0.033897 -0.049387
7.26961 13.18353 9.51661 0.003298 0.019398 0.023603
6.03987 7.26427 10.80268 -0.026122 0.016147 0.008212
4.82005 8.30195 11.60771 0.010069 -0.015218 -0.034371
4.38264 7.37657 10.13433 0.018269 0.009898 0.018770
8.91880 8.66477 10.61350 -0.012171 0.026730 -0.007243
8.98904 10.05701 9.48563 0.011026 0.011412 0.002823
9.70675 10.18834 11.11925 -0.002735 0.004654 -0.000197
3.29730 10.68737 11.17733 0.023480 0.020312 -0.005577
3.65528 12.21915 12.03213 -0.012042 -0.000245 -0.018281
3.83161 12.12747 10.25212 0.001021 0.009327 0.009222
5.56735 9.01772 9.77234 0.028396 0.055838 -0.003576
7.65474 10.25420 11.10032 -0.008854 -0.008157 0.013637
5.31907 11.19830 11.41227 -0.029536 -0.001167 -0.017848
-----------------------------------------------------------------------------------
total drift: -0.005115 -0.007328 0.001277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5423832092 eV
energy without entropy= -116.5543900808 energy(sigma->0) = -116.54638550
d Force = 0.3048456E-04[-0.706E-05, 0.680E-04] d Energy = 0.3236278E-04-0.188E-05
d Force = 0.3784632E+00[ 0.381E+00, 0.376E+00] d Ewald = 0.3784633E+00-0.170E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2128222E-03 (-0.5954127E-02)
number of electron 53.9999989 magnetization -0.0000000
augmentation part 2.4834776 magnetization -0.0000000
free energy = -0.116542593952E+03 energy without entropy= -0.116554604919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4388893E-04 (-0.7769486E-04)
number of electron 53.9999989 magnetization -0.0000000
augmentation part 2.4832690 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
1.7152
free energy = -0.116542637841E+03 energy without entropy= -0.116554648122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4821792E-05 (-0.4067391E-05)
number of electron 53.9999989 magnetization -0.0000000
augmentation part 2.4832690 magnetization 0.0000000
free energy = -0.116542642663E+03 energy without entropy= -0.116554655938E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4193 3 -58.8342 4 -59.5846 5 -59.5323
6 -59.5328 7 -41.8875 8 -42.0552 9 -42.0161 10 -41.8337
11 -41.8734 12 -41.8575 13 -41.7769 14 -41.8148 15 -41.7855
16 -41.7917 17 -41.7995 18 -41.7971 19 -80.3256 20 -80.2542
21 -80.2464
E-fermi : -6.0611 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 -25.4514 1.00000
2 -24.8026 1.00000
3 -24.7610 1.00000
4 -18.7726 1.00000
5 -17.1374 1.00000
6 -16.7091 1.00000
7 -16.4184 1.00000
8 -14.1597 1.00000
9 -12.9128 1.00000
10 -11.8531 1.00000
11 -11.5739 1.00000
12 -11.3717 1.00000
13 -10.8717 1.00000
14 -10.8185 1.00000
15 -10.6753 1.00000
16 -10.4952 1.00000
17 -10.4235 1.00000
18 -10.2234 1.00000
19 -9.6561 1.00000
20 -8.2875 1.00000
21 -7.7481 1.00000
22 -7.5315 1.00000
23 -6.9001 1.00000
24 -6.8020 1.00000
25 -6.6943 1.00004
26 -6.5999 1.00047
27 -6.2290 0.99950
28 -1.6175 -0.00000
29 -0.5463 0.00000
30 -0.1819 0.00000
31 -0.1554 0.00000
32 0.0453 0.00000
33 0.1041 0.00000
34 0.1087 0.00000
35 0.2370 0.00000
36 0.2930 0.00000
37 0.2955 0.00000
38 0.3643 0.00000
39 0.4595 0.00000
40 0.4622 0.00000
41 0.4661 0.00000
42 0.4794 0.00000
43 0.5004 0.00000
44 0.5189 0.00000
45 0.5532 0.00000
46 0.5934 0.00000
47 0.6517 0.00000
48 0.6710 0.00000
49 0.6834 0.00000
50 0.7144 0.00000
51 0.7441 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 -25.4514 1.00000
2 -24.8026 1.00000
3 -24.7610 1.00000
4 -18.7726 1.00000
5 -17.1374 1.00000
6 -16.7091 1.00000
7 -16.4184 1.00000
8 -14.1597 1.00000
9 -12.9128 1.00000
10 -11.8531 1.00000
11 -11.5739 1.00000
12 -11.3717 1.00000
13 -10.8717 1.00000
14 -10.8185 1.00000
15 -10.6753 1.00000
16 -10.4952 1.00000
17 -10.4235 1.00000
18 -10.2234 1.00000
19 -9.6561 1.00000
20 -8.2875 1.00000
21 -7.7481 1.00000
22 -7.5315 1.00000
23 -6.9001 1.00000
24 -6.8020 1.00000
25 -6.6943 1.00004
26 -6.5999 1.00047
27 -6.2290 0.99950
28 -1.6175 -0.00000
29 -0.5463 0.00000
30 -0.1819 0.00000
31 -0.1554 0.00000
32 0.0453 0.00000
33 0.1041 0.00000
34 0.1087 0.00000
35 0.2370 0.00000
36 0.2930 0.00000
37 0.2955 0.00000
38 0.3643 0.00000
39 0.4595 0.00000
40 0.4622 0.00000
41 0.4661 0.00000
42 0.4794 0.00000
43 0.5004 0.00000
44 0.5189 0.00000
45 0.5532 0.00000
46 0.5934 0.00000
47 0.6517 0.00000
48 0.6710 0.00000
49 0.6835 0.00000
50 0.7145 0.00000
51 0.7441 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 -0.000 -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 4.353 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.122 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 8.122 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
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 4.353 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.122 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 8.122 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.529 -5.940 -0.665 1.227 -0.113 0.285 -0.518 0.050
-5.940 3.249 0.489 -0.902 0.082 -0.193 0.350 -0.034
-0.665 0.489 5.173 0.608 0.023 -1.619 -0.309 -0.010
1.227 -0.902 0.608 5.383 0.251 -0.309 -1.682 -0.124
-0.113 0.082 0.023 0.251 5.552 -0.010 -0.125 -1.788
0.285 -0.193 -1.619 -0.309 -0.010 0.530 0.135 0.003
-0.518 0.350 -0.309 -1.682 -0.125 0.135 0.548 0.053
0.050 -0.034 -0.010 -0.124 -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 1150.46698 2153.59044 1311.73724 -26.35683 -207.31516 -231.09481
Hartree 1723.03034 2747.34030 2063.27539 -38.27438 -182.87650 -193.35743
E(xc) -215.72311 -215.42039 -215.59538 0.22983 -0.01595 0.01329
Local -3431.92896 -5468.82906 -3949.02107 64.44907 392.62194 422.96654
n-local -88.15431 -93.80636 -95.56955 -2.15136 -1.54372 -1.86346
augment 13.63869 15.32626 15.70801 0.52942 0.20516 0.42560
Kinetic 844.59590 857.58927 865.26409 1.43711 -1.11147 2.87909
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1303185 -3.2653826 -3.2571217 -0.1371506 -0.0356875 -0.0311852
in kB -0.4179438 -0.4359768 -0.4348739 -0.0183116 -0.0047648 -0.0041637
external PRESSURE = -0.4295982 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.323E+02 0.507E+02 0.102E+02 0.333E+02 -.527E+02 -.345E-01 -.981E+00 0.204E+01 -.160E-02 -.925E-03 -.437E-02
0.160E+02 -.383E+01 0.141E+03 -.166E+02 0.152E+01 -.139E+03 0.634E+00 0.233E+01 -.220E+01 -.117E-02 -.366E-02 -.427E-03
-.636E+02 -.184E+03 0.894E+02 0.637E+02 0.184E+03 -.896E+02 -.157E+00 -.452E+00 0.150E+00 -.401E-03 -.106E-02 0.302E-03
0.838E+02 0.214E+03 -.722E+02 -.856E+02 -.219E+03 0.760E+02 0.182E+01 0.510E+01 -.373E+01 -.269E-02 0.737E-04 -.409E-02
-.232E+03 0.684E+02 0.233E+02 0.238E+03 -.706E+02 -.257E+02 -.586E+01 0.219E+01 0.234E+01 0.547E-02 0.178E-03 -.305E-02
0.221E+03 -.954E+02 -.355E+02 -.227E+03 0.973E+02 0.348E+02 0.628E+01 -.191E+01 0.715E+00 -.795E-04 -.148E-02 -.178E-02
0.180E+02 0.190E+02 0.808E+02 -.196E+02 -.215E+02 -.856E+02 0.161E+01 0.247E+01 0.476E+01 0.258E-03 -.397E-03 0.439E-03
-.120E+02 -.492E+02 0.630E+02 0.125E+02 0.520E+02 -.679E+02 -.479E+00 -.279E+01 0.493E+01 0.254E-03 0.119E-03 -.231E-03
-.296E+02 -.623E+02 -.307E+02 0.313E+02 0.651E+02 0.354E+02 -.175E+01 -.280E+01 -.466E+01 -.160E-03 0.979E-04 0.462E-03
-.372E+02 0.736E+02 -.180E+02 0.414E+02 -.770E+02 0.189E+02 -.430E+01 0.343E+01 -.880E+00 -.731E-03 -.911E-03 -.110E-02
0.376E+02 0.194E+02 -.697E+02 -.395E+02 -.177E+02 0.746E+02 0.186E+01 -.177E+01 -.495E+01 -.554E-03 -.192E-03 -.560E-03
0.592E+02 0.612E+02 0.231E+02 -.633E+02 -.641E+02 -.256E+02 0.411E+01 0.291E+01 0.254E+01 -.678E-03 0.911E-03 -.538E-03
-.393E+02 0.747E+02 -.367E+01 0.396E+02 -.803E+02 0.401E+01 -.259E+00 0.554E+01 -.346E+00 0.193E-02 0.453E-04 0.457E-03
-.495E+02 -.525E+01 0.643E+02 0.501E+02 0.675E+01 -.696E+02 -.664E+00 -.148E+01 0.533E+01 -.522E-04 -.432E-03 -.412E-03
-.800E+02 -.170E+02 -.341E+02 0.843E+02 0.192E+02 0.371E+02 -.430E+01 -.215E+01 -.297E+01 0.606E-03 0.115E-02 -.123E-02
0.759E+02 0.347E+02 -.816E+01 -.792E+02 -.391E+02 0.804E+01 0.335E+01 0.441E+01 0.106E+00 -.868E-04 -.504E-03 0.493E-03
0.453E+02 -.508E+02 -.566E+02 -.469E+02 0.541E+02 0.608E+02 0.156E+01 -.332E+01 -.431E+01 -.569E-04 0.538E-03 -.317E-03
0.450E+02 -.504E+02 0.474E+02 -.457E+02 0.533E+02 -.521E+02 0.675E+00 -.284E+01 0.474E+01 0.450E-04 -.111E-02 -.116E-02
0.787E+02 0.143E+03 0.205E+03 -.818E+02 -.141E+03 -.239E+03 0.306E+01 -.136E+01 0.338E+02 0.348E-02 -.101E-02 -.337E-02
-.143E+03 -.287E+02 -.207E+03 0.138E+03 0.390E+02 0.240E+03 0.470E+01 -.103E+02 -.329E+02 0.135E-02 -.101E-01 -.626E-02
0.231E+02 -.119E+03 -.228E+03 -.419E+01 0.125E+03 0.257E+03 -.189E+02 -.558E+01 -.295E+02 0.119E-02 -.238E-02 -.284E-02
-----------------------------------------------------------------------------------------------
0.708E+01 0.939E+01 0.249E+02 0.426E-13 -.711E-13 -.568E-13 -.709E+01 -.937E+01 -.249E+02 0.634E-02 -.211E-01 -.296E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24271 10.44235 10.27461 0.004005 -0.039867 -0.008950
6.43931 11.40103 8.68957 -0.011433 0.008000 0.031123
6.93484 12.64654 8.62389 -0.016664 -0.063723 0.032926
5.18776 7.94232 10.63094 0.017366 -0.001035 0.020758
8.87008 9.76400 10.54329 -0.014813 -0.028783 -0.018225
3.95925 11.57187 11.19723 0.005745 -0.001474 0.013107
6.12453 10.92197 7.75560 -0.013878 -0.010360 -0.020186
7.02848 13.18535 7.67727 0.013606 0.025806 -0.034721
7.26985 13.18404 9.51574 0.001241 0.016769 0.021928
6.04221 7.26610 10.80439 -0.022161 0.013439 0.009760
4.82033 8.30212 11.60792 0.007597 -0.011828 -0.026574
4.38535 7.37482 10.13537 0.015819 0.009407 0.017320
8.91513 8.66345 10.61089 -0.009684 0.016477 -0.005842
8.99040 10.05801 9.48634 0.011798 0.010474 0.004538
9.70653 10.18382 11.12122 -0.001519 0.003868 0.000729
3.29752 10.68795 11.17484 0.020554 0.018770 -0.004640
3.65482 12.21773 12.03380 -0.012207 -0.001630 -0.020023
3.83214 12.13037 10.25338 -0.000163 0.007163 0.015186
5.56716 9.01786 9.77251 0.025197 0.048111 -0.005987
7.65446 10.25506 11.10012 0.002490 -0.014630 0.001135
5.31894 11.19859 11.41206 -0.022895 -0.004956 -0.023362
-----------------------------------------------------------------------------------
total drift: -0.001502 -0.005091 -0.001767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5426426630 eV
energy without entropy= -116.5546559377 energy(sigma->0) = -116.54664709
d Force = 0.2475789E-03[ 0.215E-03, 0.281E-03] d Energy = 0.2594538E-03-0.119E-04
d Force = 0.1533879E+00[ 0.156E+00, 0.150E+00] d Ewald = 0.1533879E+00-0.483E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000259 1 .order -0.000248 -0.000281 -0.000215
(g-gl).g = 0.180E-02 g.g = 0.173E-02 gl.gl = 0.222E-02
g(Force) = 0.173E-02 g(Stress)= 0.000E+00 ortho =-0.580E-04
gamma = 0.80945
trial = 0.16666
opt step = 0.66665 (harmonic = 0.70706) maximal distance =0.01160752
next E = -116.542979 (d E = -0.00060)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4558705E-04 (-0.5382905E-01)
number of electron 53.9999988 magnetization -0.0000000
augmentation part 2.4828302 magnetization 0.0000000
free energy = -0.116542592254E+03 energy without entropy= -0.116554617738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4169922E-03 (-0.7036218E-03)
number of electron 53.9999988 magnetization -0.0000000
augmentation part 2.4823005 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
1.7179
free energy = -0.116543009246E+03 energy without entropy= -0.116555033143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2730552E-05 (-0.3740537E-04)
number of electron 53.9999988 magnetization -0.0000000
augmentation part 2.4826607 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6877
0.9122 2.4633
free energy = -0.116543011977E+03 energy without entropy= -0.116555046052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 4) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2119664E-04 (-0.7947724E-05)
number of electron 53.9999988 magnetization -0.0000000
augmentation part 2.4826156 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
2.4666 1.0644 1.0644
free energy = -0.116543033174E+03 energy without entropy= -0.116555063397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1633607E-05 (-0.2566495E-05)
number of electron 53.9999988 magnetization -0.0000000
augmentation part 2.4826156 magnetization -0.0000000
free energy = -0.116543031540E+03 energy without entropy= -0.116555057924E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4242 3 -58.8403 4 -59.5856 5 -59.5322
6 -59.5278 7 -41.8869 8 -42.0440 9 -42.0192 10 -41.8389
11 -41.8816 12 -41.8628 13 -41.7900 14 -41.8166 15 -41.7926
16 -41.7899 17 -41.7933 18 -41.7855 19 -80.3317 20 -80.2373
21 -80.2373
E-fermi : -6.0584 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 -25.4419 1.00000
2 -24.7951 1.00000
3 -24.7451 1.00000
4 -18.7757 1.00000
5 -17.1337 1.00000
6 -16.7138 1.00000
7 -16.4133 1.00000
8 -14.1613 1.00000
9 -12.9064 1.00000
10 -11.8514 1.00000
11 -11.5633 1.00000
12 -11.3679 1.00000
13 -10.8713 1.00000
14 -10.8183 1.00000
15 -10.6702 1.00000
16 -10.4935 1.00000
17 -10.4221 1.00000
18 -10.2124 1.00000
19 -9.6638 1.00000
20 -8.2880 1.00000
21 -7.7500 1.00000
22 -7.5334 1.00000
23 -6.9025 1.00000
24 -6.8006 1.00000
25 -6.6910 1.00004
26 -6.5958 1.00048
27 -6.2263 0.99948
28 -1.6224 -0.00000
29 -0.5484 0.00000
30 -0.1823 0.00000
31 -0.1601 0.00000
32 0.0431 0.00000
33 0.1025 0.00000
34 0.1086 0.00000
35 0.2375 0.00000
36 0.2885 0.00000
37 0.2965 0.00000
38 0.3604 0.00000
39 0.4597 0.00000
40 0.4605 0.00000
41 0.4655 0.00000
42 0.4769 0.00000
43 0.4984 0.00000
44 0.5152 0.00000
45 0.5545 0.00000
46 0.5917 0.00000
47 0.6495 0.00000
48 0.6611 0.00000
49 0.6870 0.00000
50 0.7122 0.00000
51 0.7487 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 -25.4419 1.00000
2 -24.7951 1.00000
3 -24.7451 1.00000
4 -18.7757 1.00000
5 -17.1337 1.00000
6 -16.7138 1.00000
7 -16.4133 1.00000
8 -14.1613 1.00000
9 -12.9064 1.00000
10 -11.8514 1.00000
11 -11.5633 1.00000
12 -11.3679 1.00000
13 -10.8713 1.00000
14 -10.8183 1.00000
15 -10.6702 1.00000
16 -10.4935 1.00000
17 -10.4221 1.00000
18 -10.2124 1.00000
19 -9.6638 1.00000
20 -8.2880 1.00000
21 -7.7500 1.00000
22 -7.5334 1.00000
23 -6.9025 1.00000
24 -6.8006 1.00000
25 -6.6910 1.00004
26 -6.5958 1.00048
27 -6.2263 0.99948
28 -1.6224 -0.00000
29 -0.5484 0.00000
30 -0.1823 0.00000
31 -0.1601 0.00000
32 0.0431 0.00000
33 0.1025 0.00000
34 0.1086 0.00000
35 0.2376 0.00000
36 0.2885 0.00000
37 0.2966 0.00000
38 0.3604 0.00000
39 0.4597 0.00000
40 0.4605 0.00000
41 0.4655 0.00000
42 0.4769 0.00000
43 0.4984 0.00000
44 0.5152 0.00000
45 0.5545 0.00000
46 0.5917 0.00000
47 0.6495 0.00000
48 0.6611 0.00000
49 0.6870 0.00000
50 0.7122 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.014 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.020 -0.001
-0.004 -0.005 4.353 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.122 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
0.014 0.020 0.004 8.122 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.014 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.020 -0.001
-0.004 -0.005 4.353 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.122 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
0.014 0.020 0.004 8.122 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.521 -5.935 -0.674 1.210 -0.122 0.289 -0.512 0.054
-5.935 3.246 0.494 -0.892 0.088 -0.196 0.346 -0.036
-0.674 0.494 5.183 0.602 0.036 -1.623 -0.307 -0.015
1.210 -0.892 0.602 5.382 0.251 -0.307 -1.681 -0.124
-0.122 0.088 0.036 0.251 5.534 -0.015 -0.124 -1.781
0.289 -0.196 -1.623 -0.307 -0.015 0.532 0.134 0.005
-0.512 0.346 -0.307 -1.681 -0.124 0.134 0.547 0.053
0.054 -0.036 -0.015 -0.124 -1.781 0.005 0.053 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 1147.45855 2155.59370 1312.24641 -28.34954 -208.21027 -230.45632
Hartree 1721.22699 2748.41025 2063.63120 -40.07209 -183.48518 -193.19234
E(xc) -215.71360 -215.40847 -215.58405 0.22802 -0.01540 0.01581
Local -3427.28178 -5471.76557 -3949.91000 68.21326 394.13775 422.25379
n-local -88.17942 -93.74221 -95.51247 -2.14631 -1.56211 -1.86238
augment 13.64280 15.31523 15.69818 0.53636 0.20566 0.42241
Kinetic 844.69500 857.40459 865.14512 1.47881 -1.10753 2.81439
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2073155 -3.2483400 -3.3414601 -0.1114806 -0.0370726 -0.0046589
in kB -0.4282240 -0.4337014 -0.4461343 -0.0148843 -0.0049497 -0.0006220
external PRESSURE = -0.4360199 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.325E+02 0.510E+02 0.103E+02 0.334E+02 -.531E+02 -.211E-01 -.947E+00 0.209E+01 0.221E-02 -.265E-02 -.296E-03
0.161E+02 -.386E+01 0.141E+03 -.167E+02 0.154E+01 -.139E+03 0.626E+00 0.232E+01 -.221E+01 -.297E-02 0.781E-03 -.300E-02
-.636E+02 -.184E+03 0.895E+02 0.638E+02 0.184E+03 -.897E+02 -.162E+00 -.444E+00 0.125E+00 -.280E-02 0.207E-02 -.342E-02
0.833E+02 0.214E+03 -.725E+02 -.851E+02 -.219E+03 0.763E+02 0.180E+01 0.510E+01 -.376E+01 0.526E-02 -.242E-02 0.313E-02
-.231E+03 0.687E+02 0.231E+02 0.237E+03 -.709E+02 -.254E+02 -.586E+01 0.223E+01 0.232E+01 -.309E-02 -.558E-02 0.115E-02
0.221E+03 -.955E+02 -.356E+02 -.227E+03 0.974E+02 0.349E+02 0.627E+01 -.191E+01 0.695E+00 0.415E-03 0.591E-03 -.202E-03
0.180E+02 0.190E+02 0.808E+02 -.197E+02 -.215E+02 -.855E+02 0.161E+01 0.247E+01 0.475E+01 -.327E-03 -.969E-05 -.583E-03
-.119E+02 -.491E+02 0.629E+02 0.124E+02 0.519E+02 -.678E+02 -.466E+00 -.278E+01 0.492E+01 -.374E-03 0.249E-03 -.450E-03
-.297E+02 -.622E+02 -.307E+02 0.314E+02 0.650E+02 0.353E+02 -.176E+01 -.280E+01 -.465E+01 -.111E-03 0.505E-03 -.405E-03
-.374E+02 0.734E+02 -.182E+02 0.417E+02 -.768E+02 0.191E+02 -.432E+01 0.341E+01 -.893E+00 0.732E-04 0.128E-03 0.112E-03
0.378E+02 0.194E+02 -.697E+02 -.397E+02 -.176E+02 0.746E+02 0.188E+01 -.177E+01 -.495E+01 0.101E-02 -.804E-03 -.207E-03
0.589E+02 0.615E+02 0.230E+02 -.630E+02 -.645E+02 -.255E+02 0.409E+01 0.294E+01 0.254E+01 0.568E-03 -.433E-03 0.181E-03
-.389E+02 0.749E+02 -.322E+01 0.391E+02 -.805E+02 0.353E+01 -.205E+00 0.556E+01 -.309E+00 -.264E-03 -.269E-03 0.120E-03
-.497E+02 -.564E+01 0.641E+02 0.504E+02 0.717E+01 -.694E+02 -.686E+00 -.152E+01 0.532E+01 -.289E-03 -.764E-03 -.476E-03
-.800E+02 -.164E+02 -.345E+02 0.843E+02 0.185E+02 0.375E+02 -.430E+01 -.211E+01 -.301E+01 0.979E-04 -.586E-03 0.239E-03
0.759E+02 0.347E+02 -.768E+01 -.793E+02 -.391E+02 0.753E+01 0.335E+01 0.442E+01 0.148E+00 -.128E-04 -.193E-03 0.111E-04
0.453E+02 -.504E+02 -.568E+02 -.469E+02 0.537E+02 0.611E+02 0.157E+01 -.329E+01 -.432E+01 -.166E-04 0.116E-03 -.840E-04
0.449E+02 -.508E+02 0.471E+02 -.455E+02 0.536E+02 -.518E+02 0.663E+00 -.287E+01 0.471E+01 0.122E-03 0.615E-04 -.432E-03
0.794E+02 0.143E+03 0.205E+03 -.826E+02 -.142E+03 -.239E+03 0.320E+01 -.128E+01 0.338E+02 0.169E-02 -.125E-02 0.128E-02
-.144E+03 -.297E+02 -.206E+03 0.139E+03 0.401E+02 0.239E+03 0.461E+01 -.105E+02 -.328E+02 -.182E-04 0.872E-03 0.808E-03
0.230E+02 -.119E+03 -.228E+03 -.400E+01 0.125E+03 0.257E+03 -.190E+02 -.551E+01 -.295E+02 -.907E-03 -.218E-03 -.220E-02
-----------------------------------------------------------------------------------------------
0.711E+01 0.927E+01 0.250E+02 -.426E-13 0.284E-13 0.114E-12 -.712E+01 -.927E+01 -.250E+02 0.266E-03 -.981E-02 -.472E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24156 10.44310 10.27174 0.022717 -0.019851 0.070801
6.43722 11.40214 8.68839 -0.018291 -0.004235 -0.001773
6.93318 12.64732 8.62232 -0.009694 -0.028610 -0.011465
5.19177 7.94264 10.63387 0.021955 0.001201 -0.008002
8.86937 9.75975 10.54299 -0.082005 0.024530 -0.009666
3.95921 11.57361 11.19785 0.007726 0.015706 -0.006750
6.12138 10.92256 7.75422 -0.008733 0.004303 -0.003005
7.02504 13.18658 7.67396 0.011852 0.001317 0.010096
7.27058 13.18555 9.51313 -0.004420 0.009083 0.017347
6.04922 7.27159 10.80951 -0.008842 0.005850 0.014480
4.82119 8.30261 11.60855 0.000794 -0.001037 -0.002566
4.39349 7.36957 10.13848 0.010970 0.009296 0.013781
8.90413 8.65949 10.60307 -0.001083 -0.013005 -0.002982
8.99446 10.06100 9.48848 0.015297 0.006420 0.011311
9.70589 10.17026 11.12712 0.000476 0.000208 0.001509
3.29820 10.68968 11.16736 0.012728 0.015228 -0.002222
3.65342 12.21347 12.03882 -0.012100 -0.005465 -0.025531
3.83373 12.13907 10.25714 -0.002800 0.000583 0.033273
5.56659 9.01830 9.77303 0.015533 0.025965 -0.015888
7.65361 10.25764 11.09953 0.033685 -0.032936 -0.041180
5.31856 11.19943 11.41140 -0.005767 -0.014550 -0.041566
-----------------------------------------------------------------------------------
total drift: -0.008024 -0.011693 -0.007865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5430315400 eV
energy without entropy= -116.5550579242 energy(sigma->0) = -116.54704033
d Force = 0.3772513E-03[ 0.111E-03, 0.644E-03] d Energy = 0.3888770E-03-0.116E-04
d Force = 0.4959583E+00[ 0.523E+00, 0.469E+00] d Ewald = 0.4959612E+00-0.285E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2545485E-03 (-0.7460251E-02)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4826934 magnetization -0.0000000
free energy = -0.116543287722E+03 energy without entropy= -0.116555328362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5986528E-04 (-0.9985544E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4828413 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
1.5816
free energy = -0.116543347587E+03 energy without entropy= -0.116555391603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7650808E-05 (-0.4328813E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4828413 magnetization -0.0000000
free energy = -0.116543355238E+03 energy without entropy= -0.116555398457E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4225 3 -58.8404 4 -59.5857 5 -59.5323
6 -59.5267 7 -41.8854 8 -42.0398 9 -42.0121 10 -41.8463
11 -41.8845 12 -41.8624 13 -41.7897 14 -41.8156 15 -41.7833
16 -41.7889 17 -41.7954 18 -41.7865 19 -80.3329 20 -80.2416
21 -80.2362
E-fermi : -6.0597 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 -25.4453 1.00000
2 -24.7974 1.00000
3 -24.7496 1.00000
4 -18.7750 1.00000
5 -17.1348 1.00000
6 -16.7163 1.00000
7 -16.4129 1.00000
8 -14.1579 1.00000
9 -12.9076 1.00000
10 -11.8529 1.00000
11 -11.5659 1.00000
12 -11.3665 1.00000
13 -10.8721 1.00000
14 -10.8197 1.00000
15 -10.6704 1.00000
16 -10.4942 1.00000
17 -10.4231 1.00000
18 -10.2142 1.00000
19 -9.6627 1.00000
20 -8.2852 1.00000
21 -7.7509 1.00000
22 -7.5339 1.00000
23 -6.9025 1.00000
24 -6.8001 1.00000
25 -6.6916 1.00004
26 -6.5952 1.00050
27 -6.2276 0.99946
28 -1.6191 -0.00000
29 -0.5487 0.00000
30 -0.1814 0.00000
31 -0.1612 0.00000
32 0.0438 0.00000
33 0.1031 0.00000
34 0.1075 0.00000
35 0.2374 0.00000
36 0.2911 0.00000
37 0.2965 0.00000
38 0.3610 0.00000
39 0.4598 0.00000
40 0.4608 0.00000
41 0.4654 0.00000
42 0.4765 0.00000
43 0.4992 0.00000
44 0.5152 0.00000
45 0.5537 0.00000
46 0.5915 0.00000
47 0.6487 0.00000
48 0.6632 0.00000
49 0.6905 0.00000
50 0.7117 0.00000
51 0.7499 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 -25.4453 1.00000
2 -24.7974 1.00000
3 -24.7496 1.00000
4 -18.7750 1.00000
5 -17.1348 1.00000
6 -16.7163 1.00000
7 -16.4129 1.00000
8 -14.1579 1.00000
9 -12.9076 1.00000
10 -11.8529 1.00000
11 -11.5659 1.00000
12 -11.3665 1.00000
13 -10.8721 1.00000
14 -10.8197 1.00000
15 -10.6704 1.00000
16 -10.4942 1.00000
17 -10.4231 1.00000
18 -10.2142 1.00000
19 -9.6627 1.00000
20 -8.2852 1.00000
21 -7.7509 1.00000
22 -7.5339 1.00000
23 -6.9025 1.00000
24 -6.8001 1.00000
25 -6.6916 1.00004
26 -6.5952 1.00050
27 -6.2276 0.99946
28 -1.6191 -0.00000
29 -0.5487 0.00000
30 -0.1814 0.00000
31 -0.1612 0.00000
32 0.0438 0.00000
33 0.1031 0.00000
34 0.1075 0.00000
35 0.2374 0.00000
36 0.2911 0.00000
37 0.2965 0.00000
38 0.3610 0.00000
39 0.4598 0.00000
40 0.4608 0.00000
41 0.4654 0.00000
42 0.4765 0.00000
43 0.4992 0.00000
44 0.5152 0.00000
45 0.5537 0.00000
46 0.5915 0.00000
47 0.6487 0.00000
48 0.6632 0.00000
49 0.6905 0.00000
50 0.7117 0.00000
51 0.7499 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 0.014 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.010 0.020 -0.001
-0.004 -0.006 4.353 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.122 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
0.014 0.020 0.004 8.122 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.014 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.010 0.020 -0.001
-0.004 -0.006 4.353 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.122 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
0.014 0.020 0.004 8.122 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.165
total augmentation occupancy for first ion, spin component: 1
11.530 -5.941 -0.679 1.213 -0.124 0.290 -0.512 0.054
-5.941 3.249 0.497 -0.893 0.089 -0.196 0.346 -0.037
-0.679 0.497 5.188 0.605 0.036 -1.625 -0.308 -0.015
1.213 -0.893 0.605 5.382 0.252 -0.308 -1.681 -0.125
-0.124 0.089 0.036 0.252 5.540 -0.015 -0.125 -1.783
0.290 -0.196 -1.625 -0.308 -0.015 0.532 0.134 0.005
-0.512 0.346 -0.308 -1.681 -0.125 0.134 0.547 0.053
0.054 -0.037 -0.015 -0.125 -1.783 0.005 0.053 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 1147.25574 2156.39761 1312.20220 -29.48497 -208.45333 -230.48154
Hartree 1720.93390 2749.01568 2063.81220 -40.82916 -183.78041 -193.18181
E(xc) -215.71823 -215.41275 -215.58891 0.22691 -0.01576 0.01581
Local -3426.76959 -5473.14099 -3950.09217 70.04508 394.68318 422.25041
n-local -88.18900 -93.73393 -95.52399 -2.15037 -1.55648 -1.85848
augment 13.64551 15.31414 15.70118 0.53997 0.20532 0.42206
Kinetic 844.73291 857.38516 865.19167 1.52558 -1.10231 2.81301
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1646052 -3.2309315 -3.3536721 -0.1269614 -0.0197780 -0.0205396
in kB -0.4225216 -0.4313771 -0.4477648 -0.0169512 -0.0026407 -0.0027423
external PRESSURE = -0.4338878 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.326E+02 0.510E+02 0.103E+02 0.335E+02 -.531E+02 0.479E-03 -.922E+00 0.209E+01 0.129E-02 -.159E-02 0.225E-02
0.162E+02 -.384E+01 0.141E+03 -.168E+02 0.151E+01 -.139E+03 0.633E+00 0.231E+01 -.222E+01 0.970E-03 -.623E-02 0.303E-02
-.637E+02 -.184E+03 0.896E+02 0.638E+02 0.184E+03 -.897E+02 -.154E+00 -.425E+00 0.125E+00 0.173E-02 -.158E-02 0.345E-02
0.831E+02 0.214E+03 -.726E+02 -.849E+02 -.219E+03 0.763E+02 0.179E+01 0.511E+01 -.377E+01 -.544E-02 -.254E-02 -.223E-02
-.232E+03 0.689E+02 0.232E+02 0.237E+03 -.711E+02 -.255E+02 -.584E+01 0.224E+01 0.233E+01 0.129E-02 0.377E-02 0.178E-02
0.221E+03 -.956E+02 -.357E+02 -.227E+03 0.975E+02 0.350E+02 0.628E+01 -.192E+01 0.693E+00 0.295E-02 -.462E-02 0.325E-03
0.181E+02 0.190E+02 0.808E+02 -.197E+02 -.215E+02 -.855E+02 0.161E+01 0.246E+01 0.475E+01 0.515E-03 -.914E-03 0.477E-03
-.119E+02 -.491E+02 0.629E+02 0.123E+02 0.519E+02 -.678E+02 -.464E+00 -.278E+01 0.491E+01 0.565E-03 0.320E-03 -.319E-03
-.297E+02 -.622E+02 -.306E+02 0.315E+02 0.650E+02 0.352E+02 -.176E+01 -.280E+01 -.464E+01 0.385E-04 -.256E-03 0.101E-02
-.375E+02 0.734E+02 -.183E+02 0.418E+02 -.768E+02 0.192E+02 -.433E+01 0.341E+01 -.900E+00 -.129E-02 -.138E-02 -.925E-03
0.378E+02 0.194E+02 -.696E+02 -.397E+02 -.176E+02 0.746E+02 0.189E+01 -.177E+01 -.495E+01 -.642E-03 -.590E-03 -.576E-03
0.588E+02 0.616E+02 0.230E+02 -.629E+02 -.646E+02 -.255E+02 0.408E+01 0.296E+01 0.254E+01 -.804E-03 0.811E-03 -.450E-04
-.388E+02 0.750E+02 -.307E+01 0.390E+02 -.805E+02 0.336E+01 -.193E+00 0.556E+01 -.297E+00 0.144E-02 0.584E-03 0.132E-02
-.498E+02 -.577E+01 0.640E+02 0.505E+02 0.731E+01 -.693E+02 -.702E+00 -.153E+01 0.531E+01 -.544E-03 -.271E-03 0.378E-03
-.800E+02 -.161E+02 -.346E+02 0.843E+02 0.182E+02 0.376E+02 -.430E+01 -.209E+01 -.301E+01 -.683E-03 0.168E-02 -.120E-02
0.759E+02 0.347E+02 -.753E+01 -.793E+02 -.391E+02 0.736E+01 0.335E+01 0.442E+01 0.161E+00 0.342E-03 -.817E-03 0.988E-03
0.454E+02 -.503E+02 -.569E+02 -.470E+02 0.536E+02 0.612E+02 0.157E+01 -.328E+01 -.433E+01 0.382E-03 0.139E-03 -.225E-03
0.448E+02 -.509E+02 0.470E+02 -.455E+02 0.538E+02 -.517E+02 0.661E+00 -.288E+01 0.471E+01 0.233E-04 -.173E-02 -.866E-03
0.797E+02 0.143E+03 0.205E+03 -.829E+02 -.142E+03 -.239E+03 0.326E+01 -.127E+01 0.338E+02 0.163E-02 -.101E-01 0.341E-02
-.144E+03 -.301E+02 -.206E+03 0.139E+03 0.406E+02 0.239E+03 0.461E+01 -.106E+02 -.328E+02 -.389E-02 -.887E-02 0.911E-02
0.230E+02 -.119E+03 -.228E+03 -.403E+01 0.125E+03 0.257E+03 -.190E+02 -.549E+01 -.294E+02 0.282E-02 -.328E-02 0.825E-02
-----------------------------------------------------------------------------------------------
0.700E+01 0.928E+01 0.249E+02 -.426E-13 -.284E-13 -.568E-13 -.701E+01 -.925E+01 -.249E+02 0.271E-02 -.374E-01 0.294E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24146 10.44311 10.27166 0.022886 -0.004151 0.058227
6.43627 11.40247 8.68796 -0.020453 -0.021756 -0.001252
6.93248 12.64722 8.62163 0.004083 0.006742 -0.011044
5.19344 7.94276 10.63478 0.015263 0.012250 -0.017313
8.86807 9.75859 10.54276 -0.044173 0.022088 0.001076
3.95929 11.57442 11.19798 0.006618 0.007696 -0.008919
6.12018 10.92282 7.75370 -0.008492 0.006565 0.001717
7.02400 13.18703 7.67295 0.010022 -0.008130 0.022998
7.27077 13.18619 9.51245 -0.011437 -0.002759 0.002461
6.05153 7.27356 10.81147 0.001925 0.000255 0.014628
4.82149 8.30277 11.60874 0.000303 0.002229 0.000986
4.39644 7.36787 10.13974 0.007692 0.007897 0.008937
8.90032 8.65796 10.60033 -0.000804 -0.008657 -0.004859
8.99607 10.06211 9.48937 0.012069 0.007244 0.005673
9.70567 10.16557 11.12918 -0.015295 -0.007569 -0.008836
3.29859 10.69047 11.16475 0.008372 0.013532 -0.002285
3.65278 12.21192 12.04023 -0.010865 -0.002891 -0.020882
3.83425 12.14209 10.25887 -0.004493 0.004968 0.025857
5.56659 9.01879 9.77301 0.010829 0.002273 -0.010592
7.65375 10.25810 11.09880 0.017137 -0.027980 -0.029265
5.31835 11.19953 11.41063 -0.001185 -0.009847 -0.027315
-----------------------------------------------------------------------------------
total drift: -0.002011 -0.011853 0.001196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5433552382 eV
energy without entropy= -116.5553984568 energy(sigma->0) = -116.54736964
d Force = 0.3213291E-03[ 0.256E-03, 0.387E-03] d Energy = 0.3236982E-03-0.237E-05
d Force =-0.5568820E+00[-0.554E+00,-0.560E+00] d Ewald =-0.5568820E+00-0.193E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000324 1 .order -0.000321 -0.000387 -0.000256
(g-gl).g = 0.112E-02 g.g = 0.131E-02 gl.gl = 0.173E-02
g(Force) = 0.131E-02 g(Stress)= 0.000E+00 ortho = 0.222E-03
gamma = 0.64781
trial = 0.26666
opt step = 0.78561 (harmonic = 0.78561) maximal distance =0.00888338
next E = -116.543602 (d E = -0.00057)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6844761E-04 (-0.2813370E-01)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4831101 magnetization 0.0000000
free energy = -0.116543416035E+03 energy without entropy= -0.116555484971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2155941E-03 (-0.3683812E-03)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4834376 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6076
1.6076
free energy = -0.116543631629E+03 energy without entropy= -0.116555706381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1162523E-04 (-0.1714304E-04)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4833414 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7018
0.9498 2.4538
free energy = -0.116543643254E+03 energy without entropy= -0.116555716817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1305871E-04 (-0.3897482E-05)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4833994 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5211
2.4473 1.0581 1.0581
free energy = -0.116543656313E+03 energy without entropy= -0.116555728526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6473579E-06 (-0.6750819E-06)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4833994 magnetization -0.0000000
free energy = -0.116543656960E+03 energy without entropy= -0.116555730730E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4190 3 -58.8373 4 -59.5878 5 -59.5339
6 -59.5255 7 -41.8794 8 -42.0266 9 -41.9994 10 -41.8571
11 -41.8902 12 -41.8698 13 -41.7836 14 -41.8147 15 -41.7695
16 -41.7898 17 -41.7976 18 -41.7878 19 -80.3345 20 -80.2503
21 -80.2388
E-fermi : -6.0632 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 -25.4531 1.00000
2 -24.8034 1.00000
3 -24.7594 1.00000
4 -18.7713 1.00000
5 -17.1379 1.00000
6 -16.7220 1.00000
7 -16.4129 1.00000
8 -14.1503 1.00000
9 -12.9105 1.00000
10 -11.8561 1.00000
11 -11.5724 1.00000
12 -11.3634 1.00000
13 -10.8743 1.00000
14 -10.8226 1.00000
15 -10.6719 1.00000
16 -10.4964 1.00000
17 -10.4262 1.00000
18 -10.2193 1.00000
19 -9.6591 1.00000
20 -8.2798 1.00000
21 -7.7535 1.00000
22 -7.5357 1.00000
23 -6.9014 1.00000
24 -6.8001 1.00000
25 -6.6937 1.00004
26 -6.5957 1.00054
27 -6.2311 0.99942
28 -1.6114 -0.00000
29 -0.5483 0.00000
30 -0.1786 0.00000
31 -0.1603 0.00000
32 0.0459 0.00000
33 0.1028 0.00000
34 0.1069 0.00000
35 0.2371 0.00000
36 0.2898 0.00000
37 0.2962 0.00000
38 0.3625 0.00000
39 0.4567 0.00000
40 0.4593 0.00000
41 0.4650 0.00000
42 0.4775 0.00000
43 0.5012 0.00000
44 0.5158 0.00000
45 0.5465 0.00000
46 0.5886 0.00000
47 0.6393 0.00000
48 0.6691 0.00000
49 0.6960 0.00000
50 0.7084 0.00000
51 0.7439 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 -25.4531 1.00000
2 -24.8034 1.00000
3 -24.7594 1.00000
4 -18.7713 1.00000
5 -17.1379 1.00000
6 -16.7220 1.00000
7 -16.4129 1.00000
8 -14.1503 1.00000
9 -12.9105 1.00000
10 -11.8561 1.00000
11 -11.5724 1.00000
12 -11.3634 1.00000
13 -10.8743 1.00000
14 -10.8226 1.00000
15 -10.6719 1.00000
16 -10.4964 1.00000
17 -10.4262 1.00000
18 -10.2193 1.00000
19 -9.6591 1.00000
20 -8.2798 1.00000
21 -7.7535 1.00000
22 -7.5357 1.00000
23 -6.9014 1.00000
24 -6.8001 1.00000
25 -6.6937 1.00004
26 -6.5957 1.00054
27 -6.2311 0.99942
28 -1.6114 -0.00000
29 -0.5483 0.00000
30 -0.1786 0.00000
31 -0.1603 0.00000
32 0.0459 0.00000
33 0.1028 0.00000
34 0.1069 0.00000
35 0.2371 0.00000
36 0.2898 0.00000
37 0.2962 0.00000
38 0.3625 0.00000
39 0.4567 0.00000
40 0.4593 0.00000
41 0.4650 0.00000
42 0.4775 0.00000
43 0.5012 0.00000
44 0.5158 0.00000
45 0.5465 0.00000
46 0.5886 0.00000
47 0.6393 0.00000
48 0.6691 0.00000
49 0.6960 0.00000
50 0.7084 0.00000
51 0.7439 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 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.020 -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 0.020 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 0.020 -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 0.020 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 -0.682 1.218 -0.131 0.291 -0.514 0.057
-5.954 3.257 0.498 -0.896 0.093 -0.197 0.347 -0.038
-0.682 0.498 5.199 0.613 0.037 -1.629 -0.311 -0.015
1.218 -0.896 0.613 5.384 0.252 -0.311 -1.682 -0.125
-0.131 0.093 0.037 0.252 5.553 -0.015 -0.125 -1.788
0.291 -0.197 -1.629 -0.311 -0.015 0.534 0.136 0.005
-0.514 0.347 -0.311 -1.682 -0.125 0.136 0.548 0.053
0.057 -0.038 -0.015 -0.125 -1.788 0.005 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 1146.85163 2157.96176 1312.10800 -31.69279 -208.92551 -230.52813
Hartree 1720.40192 2750.17608 2064.16788 -42.27951 -184.33484 -193.16043
E(xc) -215.72633 -215.42034 -215.59747 0.22488 -0.01639 0.01567
Local -3425.80256 -5475.79171 -3950.44582 73.58479 395.72375 422.24297
n-local -88.20443 -93.71306 -95.54271 -2.16062 -1.54366 -1.84530
augment 13.65110 15.31265 15.70726 0.54688 0.20469 0.42125
Kinetic 844.79871 857.35593 865.28326 1.60968 -1.09715 2.80481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0858138 -3.1745546 -3.3754756 -0.1666842 0.0108793 -0.0491546
in kB -0.4120017 -0.4238500 -0.4506759 -0.0222548 0.0014526 -0.0065629
external PRESSURE = -0.4288425 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.327E+02 0.510E+02 0.104E+02 0.336E+02 -.530E+02 0.362E-01 -.876E+00 0.208E+01 -.113E-02 -.370E-02 0.204E-02
0.164E+02 -.381E+01 0.141E+03 -.170E+02 0.144E+01 -.139E+03 0.636E+00 0.231E+01 -.222E+01 -.311E-02 -.969E-04 0.212E-03
-.638E+02 -.184E+03 0.896E+02 0.639E+02 0.184E+03 -.898E+02 -.148E+00 -.392E+00 0.126E+00 -.293E-02 0.183E-04 -.112E-02
0.828E+02 0.214E+03 -.727E+02 -.845E+02 -.219E+03 0.764E+02 0.177E+01 0.511E+01 -.377E+01 0.391E-02 -.799E-03 0.272E-02
-.232E+03 0.694E+02 0.232E+02 0.238E+03 -.716E+02 -.256E+02 -.581E+01 0.227E+01 0.235E+01 -.318E-02 -.460E-02 0.466E-03
0.221E+03 -.958E+02 -.359E+02 -.227E+03 0.977E+02 0.352E+02 0.628E+01 -.194E+01 0.686E+00 -.257E-03 0.236E-03 0.838E-03
0.181E+02 0.190E+02 0.807E+02 -.197E+02 -.215E+02 -.855E+02 0.161E+01 0.246E+01 0.474E+01 -.441E-03 -.220E-03 -.153E-04
-.118E+02 -.491E+02 0.628E+02 0.123E+02 0.518E+02 -.677E+02 -.459E+00 -.277E+01 0.489E+01 -.352E-03 0.126E-03 -.195E-03
-.298E+02 -.622E+02 -.305E+02 0.315E+02 0.650E+02 0.351E+02 -.176E+01 -.280E+01 -.462E+01 -.235E-03 0.243E-03 0.415E-03
-.376E+02 0.733E+02 -.185E+02 0.420E+02 -.767E+02 0.194E+02 -.435E+01 0.340E+01 -.914E+00 -.240E-03 0.309E-03 0.282E-03
0.380E+02 0.194E+02 -.696E+02 -.399E+02 -.176E+02 0.746E+02 0.191E+01 -.178E+01 -.495E+01 0.806E-03 -.383E-03 -.105E-04
0.586E+02 0.618E+02 0.229E+02 -.627E+02 -.648E+02 -.255E+02 0.407E+01 0.298E+01 0.253E+01 0.516E-03 -.132E-03 0.417E-03
-.386E+02 0.750E+02 -.277E+01 0.387E+02 -.806E+02 0.304E+01 -.168E+00 0.556E+01 -.272E+00 -.565E-03 -.439E-03 0.286E-03
-.501E+02 -.603E+01 0.639E+02 0.508E+02 0.759E+01 -.692E+02 -.732E+00 -.155E+01 0.530E+01 -.357E-03 -.814E-03 0.387E-04
-.800E+02 -.157E+02 -.348E+02 0.842E+02 0.177E+02 0.377E+02 -.429E+01 -.204E+01 -.301E+01 -.112E-03 -.356E-03 0.404E-03
0.760E+02 0.347E+02 -.722E+01 -.793E+02 -.391E+02 0.703E+01 0.335E+01 0.442E+01 0.189E+00 0.257E-03 -.318E-05 0.319E-03
0.455E+02 -.501E+02 -.571E+02 -.471E+02 0.533E+02 0.614E+02 0.158E+01 -.326E+01 -.435E+01 0.124E-03 -.217E-03 -.167E-03
0.447E+02 -.512E+02 0.468E+02 -.454E+02 0.541E+02 -.515E+02 0.658E+00 -.291E+01 0.470E+01 -.749E-04 -.343E-03 0.568E-03
0.802E+02 0.143E+03 0.206E+03 -.836E+02 -.142E+03 -.239E+03 0.339E+01 -.124E+01 0.338E+02 0.106E-02 -.896E-03 0.395E-02
-.144E+03 -.308E+02 -.206E+03 0.139E+03 0.415E+02 0.239E+03 0.460E+01 -.107E+02 -.328E+02 -.104E-02 -.360E-02 0.154E-03
0.231E+02 -.119E+03 -.228E+03 -.409E+01 0.125E+03 0.257E+03 -.190E+02 -.546E+01 -.294E+02 -.147E-02 -.307E-02 -.109E-02
-----------------------------------------------------------------------------------------------
0.683E+01 0.922E+01 0.249E+02 -.426E-13 -.853E-13 -.568E-13 -.683E+01 -.922E+01 -.249E+02 -.882E-02 -.187E-01 0.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24125 10.44311 10.27151 0.023463 0.028804 0.030096
6.43441 11.40310 8.68712 -0.027893 -0.057911 0.001181
6.93113 12.64702 8.62029 0.028562 0.071680 -0.009342
5.19669 7.94301 10.63655 -0.001956 0.034724 -0.033631
8.86555 9.75635 10.54232 0.033208 0.015053 0.021876
3.95946 11.57598 11.19822 0.003908 -0.007901 -0.014687
6.11784 10.92332 7.75270 -0.007470 0.010836 0.011685
7.02198 13.18789 7.67097 0.007219 -0.026298 0.048442
7.27115 13.18744 9.51114 -0.025055 -0.026972 -0.027604
6.05603 7.27740 10.81528 0.026099 -0.012302 0.016630
4.82209 8.30307 11.60910 -0.000518 0.008743 0.009786
4.40219 7.36457 10.14218 0.003949 0.006605 0.001659
8.89289 8.65497 10.59499 0.000426 -0.000922 -0.007958
8.99918 10.06428 9.49109 0.007281 0.008100 -0.001991
9.70525 10.15646 11.13318 -0.048268 -0.024132 -0.030744
3.29937 10.69201 11.15967 0.001249 0.010763 -0.001936
3.65154 12.20892 12.04296 -0.008234 0.002710 -0.009410
3.83525 12.14796 10.26223 -0.006919 0.014484 0.012084
5.56660 9.01973 9.77296 0.000067 -0.040447 -0.000850
7.65402 10.25901 11.09737 -0.014093 -0.014312 -0.011918
5.31794 11.19973 11.40915 0.004977 -0.001305 -0.003367
-----------------------------------------------------------------------------------
total drift: -0.007081 -0.014890 -0.001774
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5436569604 eV
energy without entropy= -116.5557307301 energy(sigma->0) = -116.54768155
d Force = 0.2804389E-03[ 0.634E-04, 0.498E-03] d Energy = 0.3017222E-03-0.213E-04
d Force =-0.1065821E+01[-0.105E+01,-0.108E+01] d Ewald =-0.1065821E+01-0.323E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2276120E-03 (-0.9675397E-02)
number of electron 53.9999980 magnetization 0.0000000
augmentation part 2.4837071 magnetization -0.0000000
free energy = -0.116543883925E+03 energy without entropy= -0.116555957539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7222786E-04 (-0.1325819E-03)
number of electron 53.9999980 magnetization 0.0000000
augmentation part 2.4839014 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
1.6051
free energy = -0.116543956153E+03 energy without entropy= -0.116556030572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3629353E-05 (-0.6797662E-05)
number of electron 53.9999980 magnetization 0.0000000
augmentation part 2.4839014 magnetization 0.0000000
free energy = -0.116543959782E+03 energy without entropy= -0.116556031723E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4205 3 -58.8383 4 -59.5854 5 -59.5348
6 -59.5258 7 -41.8824 8 -42.0331 9 -42.0007 10 -41.8556
11 -41.8875 12 -41.8679 13 -41.7815 14 -41.8124 15 -41.7719
16 -41.7914 17 -41.7990 18 -41.7912 19 -80.3343 20 -80.2548
21 -80.2411
E-fermi : -6.0646 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 -25.4588 1.00000
2 -24.8088 1.00000
3 -24.7658 1.00000
4 -18.7641 1.00000
5 -17.1403 1.00000
6 -16.7208 1.00000
7 -16.4157 1.00000
8 -14.1533 1.00000
9 -12.9139 1.00000
10 -11.8584 1.00000
11 -11.5766 1.00000
12 -11.3644 1.00000
13 -10.8747 1.00000
14 -10.8232 1.00000
15 -10.6752 1.00000
16 -10.4969 1.00000
17 -10.4273 1.00000
18 -10.2248 1.00000
19 -9.6544 1.00000
20 -8.2829 1.00000
21 -7.7540 1.00000
22 -7.5347 1.00000
23 -6.8969 1.00000
24 -6.8011 1.00000
25 -6.6928 1.00004
26 -6.5974 1.00054
27 -6.2324 0.99942
28 -1.6161 -0.00000
29 -0.5476 0.00000
30 -0.1772 0.00000
31 -0.1589 0.00000
32 0.0472 0.00000
33 0.1020 0.00000
34 0.1084 0.00000
35 0.2355 0.00000
36 0.2906 0.00000
37 0.2994 0.00000
38 0.3644 0.00000
39 0.4566 0.00000
40 0.4588 0.00000
41 0.4675 0.00000
42 0.4791 0.00000
43 0.5024 0.00000
44 0.5163 0.00000
45 0.5483 0.00000
46 0.5900 0.00000
47 0.6388 0.00000
48 0.6726 0.00000
49 0.6972 0.00000
50 0.7083 0.00000
51 0.7442 0.00000
52 0.7955 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 -24.8088 1.00000
3 -24.7658 1.00000
4 -18.7641 1.00000
5 -17.1403 1.00000
6 -16.7208 1.00000
7 -16.4157 1.00000
8 -14.1533 1.00000
9 -12.9139 1.00000
10 -11.8584 1.00000
11 -11.5766 1.00000
12 -11.3644 1.00000
13 -10.8747 1.00000
14 -10.8232 1.00000
15 -10.6752 1.00000
16 -10.4969 1.00000
17 -10.4273 1.00000
18 -10.2248 1.00000
19 -9.6544 1.00000
20 -8.2829 1.00000
21 -7.7540 1.00000
22 -7.5347 1.00000
23 -6.8969 1.00000
24 -6.8011 1.00000
25 -6.6928 1.00004
26 -6.5974 1.00054
27 -6.2324 0.99942
28 -1.6161 -0.00000
29 -0.5476 0.00000
30 -0.1772 0.00000
31 -0.1589 0.00000
32 0.0472 0.00000
33 0.1020 0.00000
34 0.1084 0.00000
35 0.2355 0.00000
36 0.2906 0.00000
37 0.2994 0.00000
38 0.3644 0.00000
39 0.4566 0.00000
40 0.4588 0.00000
41 0.4675 0.00000
42 0.4791 0.00000
43 0.5024 0.00000
44 0.5163 0.00000
45 0.5483 0.00000
46 0.5900 0.00000
47 0.6388 0.00000
48 0.6726 0.00000
49 0.6972 0.00000
50 0.7083 0.00000
51 0.7442 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 38.252 -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 15.163 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 -0.010 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 15.163 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
11.565 -5.962 -0.678 1.227 -0.128 0.290 -0.517 0.056
-5.962 3.262 0.495 -0.902 0.091 -0.196 0.349 -0.037
-0.678 0.495 5.198 0.614 0.030 -1.629 -0.312 -0.013
1.227 -0.902 0.614 5.388 0.253 -0.311 -1.684 -0.125
-0.128 0.091 0.030 0.253 5.564 -0.013 -0.125 -1.793
0.290 -0.196 -1.629 -0.311 -0.013 0.534 0.136 0.004
-0.517 0.349 -0.312 -1.684 -0.125 0.136 0.548 0.053
0.056 -0.037 -0.013 -0.125 -1.793 0.004 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 1146.83674 2158.50597 1312.22949 -33.05001 -209.36028 -230.43719
Hartree 1720.12265 2750.91194 2064.28156 -43.10360 -184.66211 -193.11242
E(xc) -215.73372 -215.42650 -215.60505 0.22425 -0.01740 0.01553
Local -3425.46333 -5477.13343 -3950.66108 75.68624 396.46907 422.11011
n-local -88.20730 -93.73521 -95.56448 -2.18842 -1.53876 -1.83910
augment 13.65455 15.31513 15.71153 0.55147 0.20538 0.42051
Kinetic 844.80979 857.37219 865.34863 1.68085 -1.07203 2.80526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0364751 -3.2457789 -3.3152402 -0.1992123 0.0238790 -0.0372890
in kB -0.4054143 -0.4333595 -0.4426336 -0.0265978 0.0031882 -0.0049786
external PRESSURE = -0.4271358 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.327E+02 0.510E+02 0.104E+02 0.336E+02 -.531E+02 0.294E-01 -.887E+00 0.205E+01 0.185E-02 -.493E-03 0.771E-02
0.164E+02 -.401E+01 0.141E+03 -.170E+02 0.169E+01 -.139E+03 0.659E+00 0.234E+01 -.223E+01 0.325E-02 0.877E-04 0.465E-02
-.637E+02 -.184E+03 0.896E+02 0.639E+02 0.184E+03 -.897E+02 -.159E+00 -.418E+00 0.134E+00 0.254E-02 0.931E-03 0.560E-02
0.826E+02 0.214E+03 -.728E+02 -.844E+02 -.219E+03 0.766E+02 0.176E+01 0.510E+01 -.376E+01 -.606E-02 -.130E-02 -.771E-03
-.232E+03 0.696E+02 0.233E+02 0.238E+03 -.719E+02 -.256E+02 -.582E+01 0.227E+01 0.234E+01 0.108E-04 0.623E-02 0.444E-02
0.221E+03 -.959E+02 -.361E+02 -.227E+03 0.978E+02 0.353E+02 0.629E+01 -.194E+01 0.691E+00 0.305E-02 -.373E-02 0.249E-02
0.181E+02 0.190E+02 0.808E+02 -.198E+02 -.215E+02 -.855E+02 0.162E+01 0.246E+01 0.475E+01 0.233E-03 -.108E-02 -.820E-03
-.118E+02 -.491E+02 0.629E+02 0.122E+02 0.518E+02 -.677E+02 -.456E+00 -.278E+01 0.490E+01 0.772E-03 0.119E-02 -.409E-03
-.298E+02 -.622E+02 -.305E+02 0.315E+02 0.650E+02 0.351E+02 -.176E+01 -.280E+01 -.462E+01 0.323E-03 0.388E-03 0.187E-02
-.377E+02 0.732E+02 -.186E+02 0.421E+02 -.766E+02 0.195E+02 -.435E+01 0.339E+01 -.923E+00 -.158E-02 -.102E-02 -.838E-03
0.380E+02 0.194E+02 -.696E+02 -.399E+02 -.176E+02 0.746E+02 0.191E+01 -.177E+01 -.495E+01 -.691E-03 -.198E-04 -.343E-03
0.585E+02 0.620E+02 0.229E+02 -.626E+02 -.650E+02 -.254E+02 0.407E+01 0.299E+01 0.253E+01 -.114E-02 0.110E-02 0.451E-04
-.384E+02 0.751E+02 -.258E+01 0.386E+02 -.806E+02 0.283E+01 -.152E+00 0.555E+01 -.255E+00 0.177E-02 0.135E-02 0.203E-02
-.502E+02 -.618E+01 0.638E+02 0.510E+02 0.775E+01 -.691E+02 -.747E+00 -.156E+01 0.530E+01 -.378E-03 -.527E-04 0.135E-02
-.800E+02 -.154E+02 -.349E+02 0.843E+02 0.174E+02 0.379E+02 -.429E+01 -.202E+01 -.303E+01 -.614E-03 0.248E-02 -.633E-03
0.760E+02 0.347E+02 -.705E+01 -.794E+02 -.391E+02 0.684E+01 0.335E+01 0.442E+01 0.203E+00 0.355E-03 -.341E-03 0.153E-02
0.455E+02 -.499E+02 -.572E+02 -.471E+02 0.532E+02 0.615E+02 0.159E+01 -.325E+01 -.436E+01 0.670E-03 0.110E-03 -.197E-03
0.447E+02 -.514E+02 0.467E+02 -.454E+02 0.544E+02 -.514E+02 0.657E+00 -.292E+01 0.470E+01 -.925E-04 -.174E-02 -.280E-03
0.804E+02 0.143E+03 0.206E+03 -.839E+02 -.142E+03 -.240E+03 0.342E+01 -.127E+01 0.339E+02 0.225E-02 -.141E-03 0.741E-02
-.144E+03 -.312E+02 -.206E+03 0.139E+03 0.419E+02 0.239E+03 0.459E+01 -.108E+02 -.328E+02 0.198E-02 -.360E-02 0.185E-01
0.232E+02 -.119E+03 -.227E+03 -.418E+01 0.125E+03 0.257E+03 -.190E+02 -.544E+01 -.294E+02 0.361E-02 -.217E-03 0.146E-01
-----------------------------------------------------------------------------------------------
0.676E+01 0.928E+01 0.247E+02 0.142E-13 -.142E-13 0.568E-13 -.678E+01 -.930E+01 -.248E+02 0.121E-01 0.137E-03 0.679E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24142 10.44348 10.27180 0.006131 0.019791 -0.006002
6.43296 11.40275 8.68664 0.009364 0.020498 0.009102
6.93069 12.64781 8.61938 -0.005680 -0.012098 0.006414
5.19857 7.94359 10.63717 0.001753 0.022257 -0.014680
8.86448 9.75522 10.54233 0.040605 -0.010404 0.003247
3.95961 11.57680 11.19818 0.002814 -0.008566 -0.008676
6.11637 10.92375 7.75226 -0.011538 0.004861 0.004594
7.02088 13.18807 7.67042 0.008909 -0.017156 0.031223
7.27106 13.18783 9.51001 -0.022355 -0.023504 -0.021649
6.05900 7.27950 10.81773 0.022566 -0.007538 0.013397
4.82243 8.30336 11.60943 0.001499 0.010467 0.005071
4.40562 7.36271 10.14363 -0.001296 0.003797 -0.005036
8.88852 8.65320 10.59175 0.002415 0.010144 -0.009947
9.00111 10.06566 9.49208 0.004501 0.007012 -0.000614
9.70440 10.15079 11.13516 -0.039398 -0.018728 -0.021565
3.29984 10.69305 11.15665 -0.004716 0.005100 -0.003269
3.65071 12.20719 12.04445 -0.004408 0.002168 -0.007359
3.83575 12.15159 10.26436 -0.007378 0.019251 0.000199
5.56661 9.01978 9.77292 0.007450 -0.028860 0.000848
7.65400 10.25936 11.09638 -0.015672 -0.006549 0.008083
5.31777 11.19984 11.40823 0.004433 0.008058 0.016618
-----------------------------------------------------------------------------------
total drift: -0.003670 -0.015781 0.008863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5439597822 eV
energy without entropy= -116.5560317226 energy(sigma->0) = -116.54798376
d Force = 0.2986472E-03[ 0.173E-03, 0.424E-03] d Energy = 0.3028218E-03-0.417E-05
d Force =-0.6507939E+00[-0.647E+00,-0.655E+00] d Ewald =-0.6507947E+00 0.822E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000303 1 .order -0.000299 -0.000424 -0.000173
(g-gl).g = 0.153E-02 g.g = 0.148E-02 gl.gl = 0.131E-02
g(Force) = 0.148E-02 g(Stress)= 0.000E+00 ortho = 0.122E-03
gamma = 1.17057
trial = 0.26093
opt step = 0.44143 (harmonic = 0.44143) maximal distance =0.00615146
next E = -116.544016 (d E = -0.00036)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 243( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3901117E-04 (-0.4566004E-02)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4840772 magnetization 0.0000000
free energy = -0.116543995164E+03 energy without entropy= -0.116556067388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 243( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3265878E-04 (-0.6083884E-04)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4842367 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6412
1.6412
free energy = -0.116544027823E+03 energy without entropy= -0.116556101846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 243( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4245929E-05 (-0.3099577E-05)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4842367 magnetization -0.0000000
free energy = -0.116544032069E+03 energy without entropy= -0.116556104851E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4195 3 -58.8374 4 -59.5843 5 -59.5364
6 -59.5264 7 -41.8832 8 -42.0362 9 -42.0023 10 -41.8522
11 -41.8846 12 -41.8680 13 -41.7790 14 -41.8114 15 -41.7754
16 -41.7934 17 -41.7994 18 -41.7931 19 -80.3335 20 -80.2601
21 -80.2434
E-fermi : -6.0660 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 -25.4633 1.00000
2 -24.8131 1.00000
3 -24.7706 1.00000
4 -18.7580 1.00000
5 -17.1424 1.00000
6 -16.7199 1.00000
7 -16.4182 1.00000
8 -14.1545 1.00000
9 -12.9164 1.00000
10 -11.8599 1.00000
11 -11.5801 1.00000
12 -11.3647 1.00000
13 -10.8749 1.00000
14 -10.8236 1.00000
15 -10.6781 1.00000
16 -10.4976 1.00000
17 -10.4281 1.00000
18 -10.2293 1.00000
19 -9.6502 1.00000
20 -8.2848 1.00000
21 -7.7543 1.00000
22 -7.5344 1.00000
23 -6.8932 1.00000
24 -6.8022 1.00000
25 -6.6927 1.00004
26 -6.5990 1.00054
27 -6.2338 0.99942
28 -1.6185 -0.00000
29 -0.5468 0.00000
30 -0.1772 0.00000
31 -0.1574 0.00000
32 0.0478 0.00000
33 0.1006 0.00000
34 0.1088 0.00000
35 0.2336 0.00000
36 0.2906 0.00000
37 0.3012 0.00000
38 0.3655 0.00000
39 0.4550 0.00000
40 0.4584 0.00000
41 0.4685 0.00000
42 0.4796 0.00000
43 0.5028 0.00000
44 0.5165 0.00000
45 0.5478 0.00000
46 0.5909 0.00000
47 0.6389 0.00000
48 0.6718 0.00000
49 0.6967 0.00000
50 0.7083 0.00000
51 0.7442 0.00000
52 0.7966 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4633 1.00000
2 -24.8131 1.00000
3 -24.7706 1.00000
4 -18.7580 1.00000
5 -17.1424 1.00000
6 -16.7199 1.00000
7 -16.4182 1.00000
8 -14.1545 1.00000
9 -12.9164 1.00000
10 -11.8599 1.00000
11 -11.5801 1.00000
12 -11.3647 1.00000
13 -10.8749 1.00000
14 -10.8236 1.00000
15 -10.6781 1.00000
16 -10.4976 1.00000
17 -10.4281 1.00000
18 -10.2293 1.00000
19 -9.6502 1.00000
20 -8.2848 1.00000
21 -7.7543 1.00000
22 -7.5344 1.00000
23 -6.8932 1.00000
24 -6.8022 1.00000
25 -6.6927 1.00004
26 -6.5990 1.00054
27 -6.2338 0.99942
28 -1.6185 -0.00000
29 -0.5468 0.00000
30 -0.1772 0.00000
31 -0.1574 0.00000
32 0.0478 0.00000
33 0.1006 0.00000
34 0.1088 0.00000
35 0.2336 0.00000
36 0.2906 0.00000
37 0.3012 0.00000
38 0.3655 0.00000
39 0.4550 0.00000
40 0.4584 0.00000
41 0.4685 0.00000
42 0.4796 0.00000
43 0.5028 0.00000
44 0.5165 0.00000
45 0.5478 0.00000
46 0.5909 0.00000
47 0.6389 0.00000
48 0.6718 0.00000
49 0.6967 0.00000
50 0.7083 0.00000
51 0.7442 0.00000
52 0.7966 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.000
27.406 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
-0.007 -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
-0.000 -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 -0.007 0.015 -0.000
27.406 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
-0.007 -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
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.574 -5.968 -0.673 1.234 -0.125 0.288 -0.520 0.055
-5.968 3.265 0.492 -0.906 0.089 -0.195 0.351 -0.037
-0.673 0.492 5.197 0.615 0.026 -1.628 -0.312 -0.011
1.234 -0.906 0.615 5.391 0.253 -0.312 -1.685 -0.125
-0.125 0.089 0.026 0.253 5.573 -0.011 -0.125 -1.796
0.288 -0.195 -1.628 -0.312 -0.011 0.534 0.136 0.003
-0.520 0.351 -0.312 -1.685 -0.125 0.136 0.549 0.053
0.055 -0.037 -0.011 -0.125 -1.796 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 1146.82392 2158.88204 1312.31184 -33.98952 -209.66106 -230.37288
Hartree 1719.94358 2751.41238 2064.35515 -43.66489 -184.88026 -193.07593
E(xc) -215.73872 -215.43083 -215.61017 0.22382 -0.01805 0.01540
Local -3425.23973 -5478.05104 -3950.79978 77.13134 396.97531 422.01461
n-local -88.20618 -93.74853 -95.57781 -2.20529 -1.53540 -1.83662
augment 13.65723 15.31723 15.71490 0.55461 0.20583 0.42002
Kinetic 844.81381 857.38566 865.39587 1.72745 -1.05769 2.80367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0019452 -3.2889385 -3.2658527 -0.2224718 0.0286842 -0.0317340
in kB -0.4008040 -0.4391219 -0.4360396 -0.0297033 0.0038298 -0.0042370
external PRESSURE = -0.4253218 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.327E+02 0.510E+02 0.104E+02 0.336E+02 -.531E+02 0.241E-01 -.896E+00 0.203E+01 0.166E-02 0.646E-03 0.630E-02
0.164E+02 -.415E+01 0.141E+03 -.171E+02 0.186E+01 -.139E+03 0.671E+00 0.236E+01 -.223E+01 0.208E-02 0.683E-03 0.352E-02
-.637E+02 -.184E+03 0.896E+02 0.638E+02 0.184E+03 -.897E+02 -.168E+00 -.432E+00 0.140E+00 0.153E-02 0.984E-03 0.398E-02
0.825E+02 0.214E+03 -.729E+02 -.843E+02 -.219E+03 0.767E+02 0.175E+01 0.509E+01 -.376E+01 -.336E-02 -.477E-03 0.339E-03
-.232E+03 0.697E+02 0.233E+02 0.238E+03 -.720E+02 -.256E+02 -.582E+01 0.227E+01 0.234E+01 0.239E-04 0.432E-02 0.376E-02
0.221E+03 -.959E+02 -.361E+02 -.227E+03 0.979E+02 0.354E+02 0.629E+01 -.194E+01 0.694E+00 0.301E-02 -.202E-02 0.224E-02
0.182E+02 0.190E+02 0.808E+02 -.198E+02 -.215E+02 -.855E+02 0.162E+01 0.246E+01 0.475E+01 0.219E-03 -.512E-03 -.403E-03
-.118E+02 -.491E+02 0.629E+02 0.122E+02 0.518E+02 -.678E+02 -.455E+00 -.278E+01 0.491E+01 0.485E-03 0.748E-03 -.715E-04
-.298E+02 -.622E+02 -.305E+02 0.315E+02 0.649E+02 0.351E+02 -.177E+01 -.280E+01 -.462E+01 0.170E-03 0.201E-03 0.131E-02
-.377E+02 0.732E+02 -.187E+02 0.421E+02 -.765E+02 0.196E+02 -.435E+01 0.338E+01 -.929E+00 -.869E-03 -.616E-03 -.398E-03
0.381E+02 0.194E+02 -.696E+02 -.400E+02 -.176E+02 0.745E+02 0.192E+01 -.177E+01 -.494E+01 -.327E-03 0.169E-03 0.969E-05
0.585E+02 0.621E+02 0.228E+02 -.625E+02 -.651E+02 -.254E+02 0.407E+01 0.300E+01 0.253E+01 -.798E-03 0.732E-03 0.769E-04
-.383E+02 0.751E+02 -.245E+01 0.385E+02 -.807E+02 0.268E+01 -.140E+00 0.555E+01 -.243E+00 0.125E-02 0.105E-02 0.153E-02
-.503E+02 -.628E+01 0.638E+02 0.511E+02 0.786E+01 -.691E+02 -.758E+00 -.157E+01 0.529E+01 -.236E-03 -.260E-05 0.106E-02
-.800E+02 -.152E+02 -.350E+02 0.843E+02 0.172E+02 0.380E+02 -.430E+01 -.201E+01 -.304E+01 -.476E-03 0.171E-02 -.299E-03
0.760E+02 0.347E+02 -.693E+01 -.794E+02 -.391E+02 0.671E+01 0.335E+01 0.443E+01 0.214E+00 0.311E-03 -.701E-04 0.117E-02
0.455E+02 -.498E+02 -.573E+02 -.471E+02 0.531E+02 0.616E+02 0.159E+01 -.324E+01 -.436E+01 0.590E-03 0.141E-03 -.719E-04
0.447E+02 -.515E+02 0.467E+02 -.453E+02 0.545E+02 -.514E+02 0.657E+00 -.294E+01 0.469E+01 0.286E-04 -.108E-02 -.452E-04
0.806E+02 0.143E+03 0.206E+03 -.840E+02 -.142E+03 -.240E+03 0.345E+01 -.130E+01 0.339E+02 0.239E-02 0.926E-03 0.606E-02
-.144E+03 -.314E+02 -.206E+03 0.139E+03 0.422E+02 0.239E+03 0.458E+01 -.108E+02 -.328E+02 0.154E-02 -.158E-02 0.131E-01
0.232E+02 -.119E+03 -.227E+03 -.425E+01 0.125E+03 0.257E+03 -.190E+02 -.543E+01 -.293E+02 0.345E-02 0.580E-03 0.104E-01
-----------------------------------------------------------------------------------------------
0.673E+01 0.932E+01 0.247E+02 -.711E-13 0.284E-13 -.568E-13 -.675E+01 -.934E+01 -.247E+02 0.127E-01 0.653E-02 0.536E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24154 10.44373 10.27200 -0.006450 0.013338 -0.032165
6.43196 11.40250 8.68631 0.034099 0.073119 0.015023
6.93038 12.64835 8.61876 -0.028713 -0.068475 0.017905
5.19988 7.94399 10.63760 0.003328 0.013593 -0.002851
8.86374 9.75443 10.54234 0.047679 -0.027116 -0.009479
3.95971 11.57737 11.19816 0.000770 -0.008883 -0.004061
6.11535 10.92405 7.75195 -0.014773 0.000129 -0.000733
7.02012 13.18819 7.67004 0.010237 -0.010116 0.018909
7.27099 13.18811 9.50923 -0.020347 -0.020984 -0.017467
6.06106 7.28096 10.81943 0.020709 -0.004776 0.011710
4.82267 8.30356 11.60966 0.002827 0.011615 0.002406
4.40800 7.36143 10.14464 -0.004158 0.002125 -0.008729
8.88551 8.65197 10.58950 0.003942 0.017921 -0.010787
9.00244 10.06661 9.49277 0.002865 0.006092 0.001688
9.70381 10.14687 11.13652 -0.033741 -0.015322 -0.015195
3.30016 10.69377 11.15457 -0.008509 0.001176 -0.003954
3.65013 12.20599 12.04548 -0.001750 0.001747 -0.005124
3.83610 12.15411 10.26584 -0.007523 0.022893 -0.007873
5.56661 9.01981 9.77289 0.012141 -0.020657 0.001182
7.65399 10.25961 11.09570 -0.016373 -0.001179 0.020304
5.31765 11.19991 11.40760 0.003740 0.013760 0.029293
-----------------------------------------------------------------------------------
total drift: -0.005510 -0.015020 0.006864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5440320688 eV
energy without entropy= -116.5561048510 energy(sigma->0) = -116.54805633
d Force = 0.6293454E-04[ 0.595E-05, 0.120E-03] d Energy = 0.7228652E-04-0.935E-05
d Force =-0.4455560E+00[-0.444E+00,-0.447E+00] d Ewald =-0.4455563E+00 0.269E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 244( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2278619E-03 (-0.9587580E-02)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4845225 magnetization -0.0000000
free energy = -0.116544255685E+03 energy without entropy= -0.116556346091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 244( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5882829E-04 (-0.1185839E-03)
number of electron 53.9999978 magnetization -0.0000000
augmentation part 2.4846011 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7650
1.7650
free energy = -0.116544314513E+03 energy without entropy= -0.116556402453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 244( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8756333E-05 (-0.5992625E-05)
number of electron 53.9999978 magnetization -0.0000000
augmentation part 2.4846011 magnetization 0.0000000
free energy = -0.116544323269E+03 energy without entropy= -0.116556412268E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4174 3 -58.8326 4 -59.5826 5 -59.5364
6 -59.5264 7 -41.8788 8 -42.0365 9 -42.0033 10 -41.8438
11 -41.8793 12 -41.8646 13 -41.7828 14 -41.8121 15 -41.7886
16 -41.7960 17 -41.7983 18 -41.7936 19 -80.3328 20 -80.2642
21 -80.2463
E-fermi : -6.0679 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 -25.4666 1.00000
2 -24.8161 1.00000
3 -24.7743 1.00000
4 -18.7605 1.00000
5 -17.1445 1.00000
6 -16.7169 1.00000
7 -16.4223 1.00000
8 -14.1529 1.00000
9 -12.9179 1.00000
10 -11.8617 1.00000
11 -11.5819 1.00000
12 -11.3654 1.00000
13 -10.8748 1.00000
14 -10.8247 1.00000
15 -10.6814 1.00000
16 -10.4982 1.00000
17 -10.4281 1.00000
18 -10.2330 1.00000
19 -9.6508 1.00000
20 -8.2842 1.00000
21 -7.7529 1.00000
22 -7.5347 1.00000
23 -6.8946 1.00000
24 -6.8027 1.00000
25 -6.6922 1.00005
26 -6.5996 1.00056
27 -6.2358 0.99940
28 -1.6141 -0.00000
29 -0.5460 0.00000
30 -0.1785 0.00000
31 -0.1566 0.00000
32 0.0474 0.00000
33 0.1004 0.00000
34 0.1085 0.00000
35 0.2319 0.00000
36 0.2920 0.00000
37 0.3010 0.00000
38 0.3675 0.00000
39 0.4548 0.00000
40 0.4586 0.00000
41 0.4674 0.00000
42 0.4797 0.00000
43 0.5029 0.00000
44 0.5165 0.00000
45 0.5483 0.00000
46 0.5919 0.00000
47 0.6394 0.00000
48 0.6712 0.00000
49 0.6944 0.00000
50 0.7094 0.00000
51 0.7445 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 -25.4666 1.00000
2 -24.8161 1.00000
3 -24.7743 1.00000
4 -18.7605 1.00000
5 -17.1445 1.00000
6 -16.7169 1.00000
7 -16.4223 1.00000
8 -14.1529 1.00000
9 -12.9179 1.00000
10 -11.8617 1.00000
11 -11.5819 1.00000
12 -11.3654 1.00000
13 -10.8748 1.00000
14 -10.8247 1.00000
15 -10.6814 1.00000
16 -10.4982 1.00000
17 -10.4281 1.00000
18 -10.2330 1.00000
19 -9.6508 1.00000
20 -8.2842 1.00000
21 -7.7529 1.00000
22 -7.5347 1.00000
23 -6.8946 1.00000
24 -6.8027 1.00000
25 -6.6922 1.00005
26 -6.5996 1.00056
27 -6.2358 0.99940
28 -1.6141 -0.00000
29 -0.5460 0.00000
30 -0.1785 0.00000
31 -0.1566 0.00000
32 0.0474 0.00000
33 0.1004 0.00000
34 0.1085 0.00000
35 0.2319 0.00000
36 0.2920 0.00000
37 0.3010 0.00000
38 0.3675 0.00000
39 0.4548 0.00000
40 0.4586 0.00000
41 0.4674 0.00000
42 0.4797 0.00000
43 0.5029 0.00000
44 0.5165 0.00000
45 0.5483 0.00000
46 0.5919 0.00000
47 0.6394 0.00000
48 0.6712 0.00000
49 0.6944 0.00000
50 0.7094 0.00000
51 0.7445 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 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.000
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
-0.007 -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
-0.000 -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 -0.006 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
-0.007 -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
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.577 -5.969 -0.667 1.241 -0.119 0.286 -0.523 0.052
-5.969 3.266 0.489 -0.910 0.085 -0.194 0.353 -0.035
-0.667 0.489 5.194 0.613 0.020 -1.627 -0.311 -0.009
1.241 -0.910 0.613 5.393 0.254 -0.311 -1.686 -0.125
-0.119 0.085 0.020 0.254 5.578 -0.009 -0.125 -1.798
0.286 -0.194 -1.627 -0.311 -0.009 0.533 0.136 0.003
-0.523 0.353 -0.311 -1.686 -0.125 0.136 0.549 0.053
0.052 -0.035 -0.009 -0.125 -1.798 0.003 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 1146.41342 2159.85242 1312.39374 -35.06171 -210.34160 -230.21713
Hartree 1719.59314 2752.15856 2064.55742 -44.52595 -185.24197 -193.03394
E(xc) -215.74957 -215.43912 -215.62058 0.22402 -0.01907 0.01562
Local -3424.48705 -5479.70357 -3951.10361 79.07620 397.97295 421.84176
n-local -88.21941 -93.77496 -95.59341 -2.23186 -1.53660 -1.83545
augment 13.65990 15.31630 15.71571 0.55806 0.20704 0.41898
Kinetic 844.88048 857.41573 865.47998 1.77574 -1.02403 2.79408
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9649436 -3.2305024 -3.2266047 -0.1855078 0.0167014 -0.0160880
in kB -0.3958638 -0.4313198 -0.4307994 -0.0247680 0.0022299 -0.0021480
external PRESSURE = -0.4193277 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.327E+02 0.511E+02 0.103E+02 0.336E+02 -.532E+02 -.222E-03 -.917E+00 0.201E+01 0.125E-02 0.204E-02 0.257E-02
0.166E+02 -.404E+01 0.141E+03 -.172E+02 0.172E+01 -.139E+03 0.668E+00 0.234E+01 -.223E+01 0.334E-02 0.498E-02 0.284E-02
-.637E+02 -.184E+03 0.897E+02 0.639E+02 0.184E+03 -.898E+02 -.163E+00 -.418E+00 0.139E+00 0.112E-02 0.147E-02 0.356E-02
0.824E+02 0.214E+03 -.731E+02 -.841E+02 -.219E+03 0.769E+02 0.175E+01 0.508E+01 -.375E+01 -.413E-02 -.185E-03 -.138E-02
-.232E+03 0.699E+02 0.233E+02 0.238E+03 -.722E+02 -.256E+02 -.584E+01 0.228E+01 0.232E+01 0.400E-02 0.438E-02 0.134E-02
0.221E+03 -.960E+02 -.362E+02 -.227E+03 0.979E+02 0.355E+02 0.629E+01 -.194E+01 0.697E+00 0.151E-02 -.124E-02 0.102E-02
0.182E+02 0.190E+02 0.807E+02 -.198E+02 -.214E+02 -.855E+02 0.162E+01 0.246E+01 0.474E+01 0.801E-03 0.475E-03 0.339E-03
-.118E+02 -.491E+02 0.629E+02 0.122E+02 0.519E+02 -.678E+02 -.455E+00 -.278E+01 0.491E+01 0.225E-03 -.245E-03 0.154E-02
-.298E+02 -.622E+02 -.305E+02 0.316E+02 0.650E+02 0.351E+02 -.177E+01 -.280E+01 -.462E+01 -.413E-03 -.697E-03 -.159E-03
-.378E+02 0.731E+02 -.188E+02 0.421E+02 -.764E+02 0.198E+02 -.434E+01 0.337E+01 -.938E+00 -.101E-02 -.755E-03 -.907E-03
0.381E+02 0.194E+02 -.696E+02 -.401E+02 -.176E+02 0.745E+02 0.192E+01 -.177E+01 -.494E+01 -.601E-03 0.161E-03 -.206E-03
0.584E+02 0.622E+02 0.228E+02 -.624E+02 -.653E+02 -.253E+02 0.406E+01 0.302E+01 0.252E+01 -.102E-02 0.109E-02 -.175E-03
-.382E+02 0.752E+02 -.225E+01 0.383E+02 -.807E+02 0.246E+01 -.119E+00 0.555E+01 -.227E+00 0.226E-02 0.139E-02 0.152E-02
-.504E+02 -.646E+01 0.637E+02 0.512E+02 0.805E+01 -.690E+02 -.769E+00 -.159E+01 0.528E+01 0.716E-04 -.832E-04 0.118E-02
-.801E+02 -.150E+02 -.352E+02 0.844E+02 0.170E+02 0.382E+02 -.431E+01 -.199E+01 -.306E+01 0.104E-03 0.200E-02 -.885E-03
0.761E+02 0.347E+02 -.674E+01 -.794E+02 -.391E+02 0.650E+01 0.335E+01 0.443E+01 0.229E+00 0.125E-03 -.759E-05 0.123E-02
0.456E+02 -.497E+02 -.573E+02 -.472E+02 0.529E+02 0.617E+02 0.160E+01 -.322E+01 -.437E+01 0.472E-03 0.425E-03 -.199E-03
0.446E+02 -.517E+02 0.465E+02 -.453E+02 0.547E+02 -.512E+02 0.656E+00 -.295E+01 0.469E+01 0.110E-03 -.124E-02 -.519E-03
0.807E+02 0.143E+03 0.206E+03 -.842E+02 -.142E+03 -.240E+03 0.347E+01 -.132E+01 0.339E+02 0.107E-02 0.439E-02 0.403E-02
-.144E+03 -.317E+02 -.206E+03 0.140E+03 0.425E+02 0.239E+03 0.454E+01 -.108E+02 -.327E+02 0.908E-02 -.322E-02 0.772E-02
0.232E+02 -.119E+03 -.227E+03 -.428E+01 0.125E+03 0.257E+03 -.190E+02 -.541E+01 -.293E+02 0.340E-02 0.593E-03 0.608E-02
-----------------------------------------------------------------------------------------------
0.679E+01 0.938E+01 0.247E+02 0.568E-13 0.000E+00 0.000E+00 -.682E+01 -.942E+01 -.247E+02 0.218E-01 0.157E-01 0.305E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24163 10.44430 10.27183 -0.021398 0.001436 -0.049195
6.43096 11.40319 8.68603 0.018373 0.028649 0.003811
6.92952 12.64818 8.61808 -0.017787 -0.038415 0.014101
5.20187 7.94478 10.63819 0.008829 -0.016577 0.020362
8.86332 9.75288 10.54222 0.010754 -0.031551 -0.030332
3.95987 11.57809 11.19806 -0.002921 0.001011 0.000742
6.11363 10.92450 7.75149 -0.010827 0.005176 0.012019
7.01914 13.18823 7.66974 0.009783 -0.007383 0.009296
7.27060 13.18821 9.50782 -0.016451 -0.016955 -0.006332
6.06442 7.28306 10.82212 0.008170 0.005665 0.007550
4.82306 8.30402 11.61004 0.005174 0.013399 -0.003362
4.41147 7.35954 10.14602 -0.004821 0.002022 -0.011472
8.88107 8.65041 10.58601 0.007328 0.013018 -0.011694
9.00447 10.06812 9.49381 0.001984 0.004264 0.003120
9.70244 10.14081 11.13833 -0.005742 -0.002518 0.006839
3.30053 10.69486 11.15140 -0.013712 -0.005797 -0.005639
3.64925 12.20423 12.04694 0.001523 -0.000687 -0.004027
3.83651 12.15818 10.26792 -0.005949 0.022314 -0.013087
5.56679 9.01957 9.77287 0.022090 0.007994 -0.004777
7.65374 10.25995 11.09497 -0.000257 -0.000739 0.026817
5.31752 11.20021 11.40708 0.005859 0.015675 0.035262
-----------------------------------------------------------------------------------
total drift: -0.004466 -0.019300 0.007092
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5443232693 eV
energy without entropy= -116.5564122675 energy(sigma->0) = -116.54835294
d Force = 0.2837597E-03[ 0.198E-03, 0.370E-03] d Energy = 0.2912006E-03-0.744E-05
d Force =-0.6417713E+00[-0.637E+00,-0.646E+00] d Ewald =-0.6417726E+00 0.128E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000291 1 .order -0.000284 -0.000370 -0.000198
(g-gl).g = 0.134E-02 g.g = 0.122E-02 gl.gl = 0.148E-02
g(Force) = 0.122E-02 g(Stress)= 0.000E+00 ortho = 0.330E-04
gamma = 0.90491
trial = 0.29703
opt step = 0.63836 (harmonic = 0.63836) maximal distance =0.00875475
next E = -116.544429 (d E = -0.00040)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4460537E-04 (-0.1265264E-01)
number of electron 53.9999978 magnetization -0.0000000
augmentation part 2.4849903 magnetization 0.0000000
free energy = -0.116544359118E+03 energy without entropy= -0.116556468699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7964288E-04 (-0.1570169E-03)
number of electron 53.9999978 magnetization -0.0000000
augmentation part 2.4850463 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7457
1.7457
free energy = -0.116544438761E+03 energy without entropy= -0.116556543925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1006808E-04 (-0.7141739E-05)
number of electron 53.9999978 magnetization -0.0000000
augmentation part 2.4850500 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7318
0.9541 2.5094
free energy = -0.116544448829E+03 energy without entropy= -0.116556554754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4793366E-05 (-0.1578877E-05)
number of electron 53.9999978 magnetization -0.0000000
augmentation part 2.4850500 magnetization 0.0000000
free energy = -0.116544453623E+03 energy without entropy= -0.116556560019E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7841 2 -58.4159 3 -58.8308 4 -59.5801 5 -59.5380
6 -59.5259 7 -41.8730 8 -42.0366 9 -42.0059 10 -41.8316
11 -41.8718 12 -41.8621 13 -41.7862 14 -41.8142 15 -41.8059
16 -41.7994 17 -41.7963 18 -41.7930 19 -80.3312 20 -80.2672
21 -80.2488
E-fermi : -6.0697 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 -25.4697 1.00000
2 -24.8188 1.00000
3 -24.7778 1.00000
4 -18.7647 1.00000
5 -17.1469 1.00000
6 -16.7130 1.00000
7 -16.4269 1.00000
8 -14.1520 1.00000
9 -12.9195 1.00000
10 -11.8633 1.00000
11 -11.5836 1.00000
12 -11.3667 1.00000
13 -10.8745 1.00000
14 -10.8262 1.00000
15 -10.6854 1.00000
16 -10.4989 1.00000
17 -10.4276 1.00000
18 -10.2371 1.00000
19 -9.6522 1.00000
20 -8.2837 1.00000
21 -7.7510 1.00000
22 -7.5349 1.00000
23 -6.8970 1.00000
24 -6.8029 1.00000
25 -6.6913 1.00005
26 -6.5999 1.00057
27 -6.2375 0.99937
28 -1.6101 -0.00000
29 -0.5449 0.00000
30 -0.1813 0.00000
31 -0.1542 0.00000
32 0.0461 0.00000
33 0.1010 0.00000
34 0.1087 0.00000
35 0.2311 0.00000
36 0.2937 0.00000
37 0.2979 0.00000
38 0.3694 0.00000
39 0.4548 0.00000
40 0.4584 0.00000
41 0.4650 0.00000
42 0.4802 0.00000
43 0.5027 0.00000
44 0.5157 0.00000
45 0.5497 0.00000
46 0.5902 0.00000
47 0.6417 0.00000
48 0.6704 0.00000
49 0.6874 0.00000
50 0.7118 0.00000
51 0.7445 0.00000
52 0.7955 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4697 1.00000
2 -24.8188 1.00000
3 -24.7778 1.00000
4 -18.7647 1.00000
5 -17.1469 1.00000
6 -16.7130 1.00000
7 -16.4269 1.00000
8 -14.1520 1.00000
9 -12.9195 1.00000
10 -11.8633 1.00000
11 -11.5836 1.00000
12 -11.3667 1.00000
13 -10.8745 1.00000
14 -10.8262 1.00000
15 -10.6854 1.00000
16 -10.4989 1.00000
17 -10.4276 1.00000
18 -10.2371 1.00000
19 -9.6522 1.00000
20 -8.2837 1.00000
21 -7.7510 1.00000
22 -7.5349 1.00000
23 -6.8970 1.00000
24 -6.8029 1.00000
25 -6.6913 1.00005
26 -6.5999 1.00057
27 -6.2375 0.99937
28 -1.6101 -0.00000
29 -0.5449 0.00000
30 -0.1813 0.00000
31 -0.1542 0.00000
32 0.0461 0.00000
33 0.1010 0.00000
34 0.1087 0.00000
35 0.2311 0.00000
36 0.2937 0.00000
37 0.2979 0.00000
38 0.3694 0.00000
39 0.4548 0.00000
40 0.4584 0.00000
41 0.4650 0.00000
42 0.4802 0.00000
43 0.5027 0.00000
44 0.5157 0.00000
45 0.5497 0.00000
46 0.5902 0.00000
47 0.6417 0.00000
48 0.6704 0.00000
49 0.6874 0.00000
50 0.7118 0.00000
51 0.7445 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 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.000
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 15.162 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 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.000
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 15.162 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
11.579 -5.971 -0.661 1.250 -0.112 0.283 -0.526 0.049
-5.971 3.266 0.485 -0.916 0.081 -0.192 0.355 -0.034
-0.661 0.485 5.190 0.611 0.014 -1.625 -0.311 -0.007
1.250 -0.916 0.611 5.394 0.254 -0.310 -1.686 -0.125
-0.112 0.081 0.014 0.254 5.584 -0.007 -0.125 -1.801
0.283 -0.192 -1.625 -0.310 -0.007 0.533 0.135 0.002
-0.526 0.355 -0.311 -1.686 -0.125 0.135 0.549 0.053
0.049 -0.034 -0.007 -0.125 -1.801 0.002 0.053 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 1145.93647 2160.96338 1312.48654 -36.29377 -211.12370 -230.03512
Hartree 1719.19015 2753.00861 2064.77471 -45.50403 -185.65971 -192.98947
E(xc) -215.76190 -215.44864 -215.63236 0.22427 -0.02022 0.01584
Local -3423.61908 -5481.59193 -3951.43740 81.30084 399.11985 421.64693
n-local -88.23142 -93.80381 -95.61277 -2.25979 -1.53798 -1.83315
augment 13.66239 15.31502 15.71621 0.56221 0.20821 0.41784
Kinetic 844.95159 857.45126 865.57363 1.83113 -0.98739 2.78388
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9276444 -3.1619618 -3.1872969 -0.1391385 -0.0009311 0.0067449
in kB -0.3908838 -0.4221686 -0.4255512 -0.0185770 -0.0001243 0.0009005
external PRESSURE = -0.4128679 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.327E+02 0.513E+02 0.102E+02 0.337E+02 -.533E+02 -.275E-01 -.938E+00 0.199E+01 0.111E-02 0.118E-02 0.151E-03
0.167E+02 -.393E+01 0.141E+03 -.174E+02 0.157E+01 -.139E+03 0.663E+00 0.233E+01 -.224E+01 -.329E-02 0.515E-02 0.124E-02
-.638E+02 -.184E+03 0.898E+02 0.639E+02 0.184E+03 -.899E+02 -.161E+00 -.403E+00 0.140E+00 -.522E-02 -.144E-02 0.843E-04
0.823E+02 0.214E+03 -.734E+02 -.840E+02 -.219E+03 0.772E+02 0.174E+01 0.506E+01 -.375E+01 0.577E-02 0.328E-02 0.132E-02
-.232E+03 0.701E+02 0.232E+02 0.238E+03 -.724E+02 -.256E+02 -.586E+01 0.229E+01 0.231E+01 0.285E-02 -.391E-02 0.941E-03
0.221E+03 -.960E+02 -.362E+02 -.227E+03 0.980E+02 0.355E+02 0.630E+01 -.193E+01 0.701E+00 0.562E-03 0.259E-02 -.191E-03
0.183E+02 0.190E+02 0.807E+02 -.199E+02 -.214E+02 -.854E+02 0.162E+01 0.245E+01 0.474E+01 -.210E-03 0.970E-03 0.761E-03
-.118E+02 -.491E+02 0.629E+02 0.122E+02 0.519E+02 -.678E+02 -.455E+00 -.279E+01 0.491E+01 -.646E-03 -.381E-03 0.693E-03
-.299E+02 -.622E+02 -.305E+02 0.316E+02 0.650E+02 0.351E+02 -.178E+01 -.281E+01 -.463E+01 -.640E-03 -.310E-03 -.211E-03
-.378E+02 0.730E+02 -.190E+02 0.422E+02 -.763E+02 0.199E+02 -.434E+01 0.335E+01 -.948E+00 0.934E-03 0.652E-03 0.270E-03
0.382E+02 0.194E+02 -.695E+02 -.401E+02 -.176E+02 0.745E+02 0.193E+01 -.176E+01 -.493E+01 0.992E-03 0.546E-03 0.403E-03
0.582E+02 0.624E+02 0.227E+02 -.623E+02 -.654E+02 -.253E+02 0.405E+01 0.303E+01 0.252E+01 0.259E-03 0.914E-04 -.162E-03
-.380E+02 0.753E+02 -.202E+01 0.381E+02 -.808E+02 0.221E+01 -.945E-01 0.556E+01 -.207E+00 0.412E-03 0.994E-03 0.255E-03
-.505E+02 -.666E+01 0.636E+02 0.513E+02 0.827E+01 -.689E+02 -.783E+00 -.161E+01 0.527E+01 0.221E-03 -.737E-03 0.860E-03
-.801E+02 -.147E+02 -.354E+02 0.845E+02 0.167E+02 0.385E+02 -.433E+01 -.198E+01 -.309E+01 -.390E-03 -.769E-03 -.260E-03
0.761E+02 0.347E+02 -.652E+01 -.795E+02 -.391E+02 0.627E+01 0.336E+01 0.443E+01 0.247E+00 0.113E-03 0.619E-03 0.136E-03
0.456E+02 -.495E+02 -.575E+02 -.472E+02 0.527E+02 0.618E+02 0.161E+01 -.321E+01 -.437E+01 0.170E-03 0.287E-03 -.195E-03
0.446E+02 -.520E+02 0.464E+02 -.452E+02 0.550E+02 -.511E+02 0.655E+00 -.298E+01 0.467E+01 0.242E-03 0.215E-03 0.219E-03
0.809E+02 0.143E+03 0.206E+03 -.843E+02 -.142E+03 -.240E+03 0.349E+01 -.135E+01 0.340E+02 0.307E-02 -.176E-02 0.282E-02
-.144E+03 -.320E+02 -.206E+03 0.140E+03 0.429E+02 0.239E+03 0.449E+01 -.109E+02 -.327E+02 0.175E-02 0.221E-04 -.362E-02
0.233E+02 -.119E+03 -.227E+03 -.431E+01 0.124E+03 0.257E+03 -.190E+02 -.539E+01 -.293E+02 0.176E-02 0.259E-02 -.276E-02
-----------------------------------------------------------------------------------------------
0.687E+01 0.945E+01 0.247E+02 -.853E-13 -.284E-13 0.000E+00 -.689E+01 -.948E+01 -.247E+02 0.982E-02 0.988E-02 0.275E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24173 10.44496 10.27164 -0.039789 -0.011834 -0.068300
6.42981 11.40397 8.68571 -0.000081 -0.019398 -0.009011
6.92853 12.64799 8.61730 -0.005647 -0.002594 0.010509
5.20415 7.94569 10.63888 0.014380 -0.050029 0.047061
8.86284 9.75110 10.54208 -0.031024 -0.036368 -0.056674
3.96006 11.57891 11.19794 -0.006796 0.012189 0.006184
6.11165 10.92501 7.75095 -0.006106 0.011378 0.026875
7.01801 13.18828 7.66940 0.009032 -0.005041 -0.001038
7.27016 13.18833 9.50621 -0.012460 -0.013348 0.005616
6.06828 7.28547 10.82521 -0.006684 0.017275 0.002509
4.82352 8.30456 11.61048 0.007795 0.015201 -0.009799
4.41547 7.35738 10.14760 -0.004208 0.002782 -0.013625
8.87596 8.64861 10.58200 0.011514 0.006794 -0.012840
9.00680 10.06986 9.49501 0.001555 0.001570 0.005918
9.70087 10.13385 11.14041 0.026994 0.012013 0.032323
3.30095 10.69612 11.14777 -0.019251 -0.013662 -0.007428
3.64823 12.20221 12.04862 0.005340 -0.003768 -0.002688
3.83698 12.16286 10.27032 -0.004076 0.021132 -0.018913
5.56700 9.01928 9.77284 0.033160 0.040809 -0.011916
7.65345 10.26035 11.09413 0.019353 -0.002454 0.032682
5.31737 11.20056 11.40648 0.007000 0.017351 0.042557
-----------------------------------------------------------------------------------
total drift: -0.006284 -0.019668 0.003624
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5444536227 eV
energy without entropy= -116.5565600188 energy(sigma->0) = -116.54848909
d Force = 0.1160044E-03[ 0.480E-05, 0.227E-03] d Energy = 0.1303534E-03-0.143E-04
d Force =-0.7267918E+00[-0.721E+00,-0.733E+00] d Ewald =-0.7267937E+00 0.191E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2712909E-03 (-0.1224512E-01)
number of electron 53.9999979 magnetization -0.0000000
augmentation part 2.4849596 magnetization 0.0000000
free energy = -0.116544720120E+03 energy without entropy= -0.116556833904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8512523E-04 (-0.1521032E-03)
number of electron 53.9999979 magnetization -0.0000000
augmentation part 2.4847149 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6780
1.6780
free energy = -0.116544805246E+03 energy without entropy= -0.116556915243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8098701E-05 (-0.9018815E-05)
number of electron 53.9999979 magnetization -0.0000000
augmentation part 2.4847149 magnetization -0.0000000
free energy = -0.116544813344E+03 energy without entropy= -0.116556926985E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4160 3 -58.8308 4 -59.5820 5 -59.5354
6 -59.5254 7 -41.8751 8 -42.0380 9 -42.0090 10 -41.8368
11 -41.8735 12 -41.8588 13 -41.7951 14 -41.8188 15 -41.8020
16 -41.7974 17 -41.7970 18 -41.7905 19 -80.3340 20 -80.2634
21 -80.2479
E-fermi : -6.0701 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 -25.4669 1.00000
2 -24.8155 1.00000
3 -24.7748 1.00000
4 -18.7700 1.00000
5 -17.1456 1.00000
6 -16.7147 1.00000
7 -16.4259 1.00000
8 -14.1545 1.00000
9 -12.9186 1.00000
10 -11.8626 1.00000
11 -11.5808 1.00000
12 -11.3675 1.00000
13 -10.8749 1.00000
14 -10.8281 1.00000
15 -10.6827 1.00000
16 -10.4998 1.00000
17 -10.4270 1.00000
18 -10.2331 1.00000
19 -9.6561 1.00000
20 -8.2841 1.00000
21 -7.7520 1.00000
22 -7.5368 1.00000
23 -6.8997 1.00000
24 -6.8030 1.00000
25 -6.6921 1.00005
26 -6.5996 1.00058
27 -6.2379 0.99936
28 -1.6095 -0.00000
29 -0.5453 0.00000
30 -0.1816 0.00000
31 -0.1557 0.00000
32 0.0453 0.00000
33 0.1034 0.00000
34 0.1092 0.00000
35 0.2332 0.00000
36 0.2959 0.00000
37 0.2961 0.00000
38 0.3691 0.00000
39 0.4563 0.00000
40 0.4595 0.00000
41 0.4635 0.00000
42 0.4804 0.00000
43 0.5029 0.00000
44 0.5161 0.00000
45 0.5521 0.00000
46 0.5913 0.00000
47 0.6462 0.00000
48 0.6709 0.00000
49 0.6871 0.00000
50 0.7112 0.00000
51 0.7473 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 -25.4669 1.00000
2 -24.8155 1.00000
3 -24.7748 1.00000
4 -18.7700 1.00000
5 -17.1456 1.00000
6 -16.7147 1.00000
7 -16.4259 1.00000
8 -14.1545 1.00000
9 -12.9186 1.00000
10 -11.8626 1.00000
11 -11.5808 1.00000
12 -11.3675 1.00000
13 -10.8749 1.00000
14 -10.8281 1.00000
15 -10.6827 1.00000
16 -10.4998 1.00000
17 -10.4270 1.00000
18 -10.2331 1.00000
19 -9.6561 1.00000
20 -8.2841 1.00000
21 -7.7520 1.00000
22 -7.5368 1.00000
23 -6.8997 1.00000
24 -6.8030 1.00000
25 -6.6921 1.00005
26 -6.5996 1.00058
27 -6.2379 0.99936
28 -1.6095 -0.00000
29 -0.5453 0.00000
30 -0.1816 0.00000
31 -0.1557 0.00000
32 0.0453 0.00000
33 0.1034 0.00000
34 0.1092 0.00000
35 0.2332 0.00000
36 0.2959 0.00000
37 0.2961 0.00000
38 0.3691 0.00000
39 0.4563 0.00000
40 0.4595 0.00000
41 0.4635 0.00000
42 0.4804 0.00000
43 0.5029 0.00000
44 0.5161 0.00000
45 0.5521 0.00000
46 0.5913 0.00000
47 0.6462 0.00000
48 0.6709 0.00000
49 0.6871 0.00000
50 0.7112 0.00000
51 0.7473 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 27.407 -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 15.163 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 27.407 -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 15.163 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
11.573 -5.967 -0.667 1.239 -0.118 0.286 -0.522 0.052
-5.967 3.264 0.489 -0.909 0.085 -0.194 0.352 -0.035
-0.667 0.489 5.195 0.609 0.018 -1.627 -0.310 -0.008
1.239 -0.909 0.609 5.393 0.253 -0.309 -1.686 -0.125
-0.118 0.085 0.018 0.253 5.573 -0.008 -0.125 -1.796
0.286 -0.194 -1.627 -0.309 -0.008 0.533 0.135 0.002
-0.522 0.352 -0.310 -1.686 -0.125 0.135 0.549 0.053
0.052 -0.035 -0.008 -0.125 -1.796 0.002 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 1144.60629 2162.01097 1312.96738 -37.51174 -211.59124 -229.92185
Hartree 1718.47892 2753.59640 2065.15760 -46.55339 -185.97171 -192.95207
E(xc) -215.76416 -215.45047 -215.63450 0.22314 -0.02032 0.01654
Local -3421.66196 -5483.14498 -3952.28442 83.54836 399.88976 421.50493
n-local -88.26251 -93.78232 -95.60453 -2.25992 -1.54960 -1.83503
augment 13.66585 15.30911 15.71023 0.56592 0.20853 0.41721
Kinetic 845.05798 857.42539 865.58575 1.87558 -0.95768 2.77265
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9354497 -3.0917446 -3.1583461 -0.1120424 0.0077374 0.0023828
in kB -0.3919259 -0.4127936 -0.4216859 -0.0149593 0.0010331 0.0003181
external PRESSURE = -0.4088018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.329E+02 0.513E+02 0.102E+02 0.338E+02 -.533E+02 -.967E-02 -.909E+00 0.204E+01 -.965E-03 0.700E-03 -.447E-02
0.168E+02 -.387E+01 0.141E+03 -.175E+02 0.151E+01 -.139E+03 0.661E+00 0.232E+01 -.224E+01 0.130E-02 -.310E-03 0.633E-03
-.638E+02 -.184E+03 0.898E+02 0.640E+02 0.184E+03 -.900E+02 -.154E+00 -.396E+00 0.134E+00 -.143E-03 -.220E-02 0.103E-02
0.821E+02 0.214E+03 -.735E+02 -.838E+02 -.219E+03 0.773E+02 0.173E+01 0.507E+01 -.376E+01 -.666E-02 -.309E-02 -.318E-02
-.232E+03 0.703E+02 0.234E+02 0.237E+03 -.726E+02 -.257E+02 -.584E+01 0.232E+01 0.232E+01 0.684E-02 0.230E-02 -.157E-02
0.221E+03 -.960E+02 -.362E+02 -.227E+03 0.980E+02 0.355E+02 0.629E+01 -.193E+01 0.698E+00 -.218E-02 -.200E-02 -.182E-02
0.183E+02 0.190E+02 0.807E+02 -.200E+02 -.214E+02 -.854E+02 0.163E+01 0.245E+01 0.474E+01 0.884E-03 0.124E-03 0.864E-03
-.118E+02 -.491E+02 0.629E+02 0.122E+02 0.519E+02 -.678E+02 -.456E+00 -.279E+01 0.491E+01 0.216E-03 -.121E-03 0.559E-03
-.299E+02 -.622E+02 -.304E+02 0.317E+02 0.651E+02 0.351E+02 -.178E+01 -.282E+01 -.463E+01 -.175E-03 -.174E-03 -.763E-04
-.379E+02 0.729E+02 -.191E+02 0.422E+02 -.762E+02 0.201E+02 -.435E+01 0.334E+01 -.957E+00 -.129E-02 -.178E-02 -.127E-02
0.383E+02 0.194E+02 -.695E+02 -.402E+02 -.176E+02 0.744E+02 0.194E+01 -.176E+01 -.493E+01 -.126E-02 -.682E-03 -.312E-03
0.581E+02 0.625E+02 0.227E+02 -.622E+02 -.656E+02 -.252E+02 0.404E+01 0.304E+01 0.252E+01 -.136E-02 0.846E-03 -.244E-03
-.378E+02 0.754E+02 -.182E+01 0.379E+02 -.809E+02 0.200E+01 -.764E-01 0.557E+01 -.194E+00 0.250E-02 0.613E-03 0.133E-02
-.507E+02 -.688E+01 0.635E+02 0.515E+02 0.851E+01 -.688E+02 -.800E+00 -.163E+01 0.527E+01 -.112E-03 -.335E-03 0.108E-03
-.801E+02 -.144E+02 -.356E+02 0.845E+02 0.164E+02 0.387E+02 -.433E+01 -.196E+01 -.310E+01 0.348E-03 0.178E-02 -.170E-02
0.761E+02 0.347E+02 -.631E+01 -.795E+02 -.391E+02 0.604E+01 0.335E+01 0.443E+01 0.264E+00 -.238E-03 -.600E-03 0.103E-02
0.457E+02 -.493E+02 -.576E+02 -.473E+02 0.525E+02 0.619E+02 0.161E+01 -.320E+01 -.438E+01 -.171E-03 0.771E-03 -.985E-04
0.445E+02 -.521E+02 0.462E+02 -.452E+02 0.551E+02 -.509E+02 0.653E+00 -.299E+01 0.466E+01 -.949E-04 -.158E-02 -.142E-02
0.812E+02 0.143E+03 0.206E+03 -.847E+02 -.142E+03 -.240E+03 0.353E+01 -.130E+01 0.340E+02 -.355E-02 -.253E-02 0.917E-03
-.145E+03 -.324E+02 -.206E+03 0.140E+03 0.433E+02 0.238E+03 0.446E+01 -.109E+02 -.327E+02 0.246E-02 -.834E-02 -.577E-02
0.232E+02 -.119E+03 -.227E+03 -.422E+01 0.124E+03 0.257E+03 -.190E+02 -.536E+01 -.293E+02 0.666E-03 -.389E-02 -.429E-02
-----------------------------------------------------------------------------------------------
0.688E+01 0.940E+01 0.247E+02 -.711E-13 0.114E-12 -.114E-12 -.688E+01 -.940E+01 -.247E+02 -.297E-02 -.205E-01 -.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24127 10.44540 10.27053 -0.023740 -0.001967 -0.030012
6.42873 11.40444 8.68529 -0.010459 -0.042969 -0.013783
6.92752 12.64777 8.61672 0.004028 0.021124 -0.001278
5.20649 7.94585 10.64017 0.008082 -0.040054 0.033533
8.86196 9.74893 10.54117 -0.031888 -0.006335 -0.026344
3.96014 11.57985 11.19792 -0.009183 0.014933 -0.000559
6.10971 10.92565 7.75082 -0.005853 0.009540 0.024544
7.01708 13.18825 7.66906 0.007477 -0.005109 -0.005900
7.26957 13.18826 9.50477 -0.007515 -0.008128 0.020621
6.07180 7.28796 10.82814 -0.003545 0.015345 0.001456
4.82404 8.30526 11.61075 0.008534 0.017104 -0.008242
4.41914 7.35540 10.14888 0.001037 0.004668 -0.012444
8.87136 8.64702 10.57808 0.012617 -0.013229 -0.016408
9.00899 10.07149 9.49621 0.000073 0.002127 -0.008301
9.69978 10.12752 11.14280 0.025997 0.006667 0.027324
3.30107 10.69710 11.14427 -0.017916 -0.011424 -0.008621
3.64736 12.20027 12.05015 0.004800 -0.002784 0.002557
3.83736 12.16752 10.27229 -0.001070 0.013893 -0.014507
5.56764 9.01958 9.77265 0.020553 0.015053 -0.006402
7.65345 10.26069 11.09380 0.005101 0.000441 0.015305
5.31733 11.20112 11.40650 0.012872 0.011104 0.027462
-----------------------------------------------------------------------------------
total drift: -0.002603 -0.014908 0.005983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5448133442 eV
energy without entropy= -116.5569269853 energy(sigma->0) = -116.54885122
d Force = 0.3446689E-03[ 0.268E-03, 0.421E-03] d Energy = 0.3597215E-03-0.151E-04
d Force =-0.1982771E+00[-0.193E+00,-0.204E+00] d Ewald =-0.1982775E+00 0.390E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000360 1 .order -0.000345 -0.000421 -0.000268
(g-gl).g = 0.136E-02 g.g = 0.146E-02 gl.gl = 0.122E-02
g(Force) = 0.146E-02 g(Stress)= 0.000E+00 ortho = 0.141E-04
gamma = 1.11595
trial = 0.28535
opt step = 0.78658 (harmonic = 0.78658) maximal distance =0.01284021
next E = -116.545034 (d E = -0.00058)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2584417E-04 (-0.3754745E-01)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4846632 magnetization -0.0000001
free energy = -0.116544831090E+03 energy without entropy= -0.116556957545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2594031E-03 (-0.4609206E-03)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4842144 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6870
1.6870
free energy = -0.116545090493E+03 energy without entropy= -0.116557208345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1102949E-04 (-0.2592370E-04)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4845082 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6842
0.9351 2.4332
free energy = -0.116545101522E+03 energy without entropy= -0.116557225133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1978398E-04 (-0.5992442E-05)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4844927 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
2.4586 1.0493 1.0493
free energy = -0.116545121306E+03 energy without entropy= -0.116557242703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1087783E-05 (-0.1174131E-05)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4844927 magnetization 0.0000000
free energy = -0.116545120219E+03 energy without entropy= -0.116557239026E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4177 3 -58.8311 4 -59.5855 5 -59.5318
6 -59.5229 7 -41.8782 8 -42.0392 9 -42.0168 10 -41.8432
11 -41.8774 12 -41.8618 13 -41.8042 14 -41.8255 15 -41.7972
16 -41.7951 17 -41.7958 18 -41.7833 19 -80.3372 20 -80.2503
21 -80.2419
E-fermi : -6.0684 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 -25.4597 1.00000
2 -24.8081 1.00000
3 -24.7658 1.00000
4 -18.7801 1.00000
5 -17.1422 1.00000
6 -16.7179 1.00000
7 -16.4223 1.00000
8 -14.1595 1.00000
9 -12.9155 1.00000
10 -11.8602 1.00000
11 -11.5738 1.00000
12 -11.3685 1.00000
13 -10.8750 1.00000
14 -10.8314 1.00000
15 -10.6764 1.00000
16 -10.5006 1.00000
17 -10.4251 1.00000
18 -10.2240 1.00000
19 -9.6636 1.00000
20 -8.2842 1.00000
21 -7.7531 1.00000
22 -7.5386 1.00000
23 -6.9044 1.00000
24 -6.8013 1.00000
25 -6.6915 1.00005
26 -6.5972 1.00059
27 -6.2362 0.99936
28 -1.6092 -0.00000
29 -0.5472 0.00000
30 -0.1810 0.00000
31 -0.1611 0.00000
32 0.0445 0.00000
33 0.1056 0.00000
34 0.1117 0.00000
35 0.2399 0.00000
36 0.2931 0.00000
37 0.2996 0.00000
38 0.3662 0.00000
39 0.4575 0.00000
40 0.4608 0.00000
41 0.4649 0.00000
42 0.4788 0.00000
43 0.5002 0.00000
44 0.5157 0.00000
45 0.5598 0.00000
46 0.5939 0.00000
47 0.6564 0.00000
48 0.6697 0.00000
49 0.6922 0.00000
50 0.7105 0.00000
51 0.7560 0.00000
52 0.7937 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 -24.8081 1.00000
3 -24.7658 1.00000
4 -18.7801 1.00000
5 -17.1422 1.00000
6 -16.7179 1.00000
7 -16.4223 1.00000
8 -14.1595 1.00000
9 -12.9155 1.00000
10 -11.8602 1.00000
11 -11.5738 1.00000
12 -11.3685 1.00000
13 -10.8750 1.00000
14 -10.8314 1.00000
15 -10.6764 1.00000
16 -10.5006 1.00000
17 -10.4251 1.00000
18 -10.2240 1.00000
19 -9.6636 1.00000
20 -8.2842 1.00000
21 -7.7531 1.00000
22 -7.5386 1.00000
23 -6.9044 1.00000
24 -6.8013 1.00000
25 -6.6915 1.00005
26 -6.5972 1.00059
27 -6.2362 0.99936
28 -1.6092 -0.00000
29 -0.5472 0.00000
30 -0.1810 0.00000
31 -0.1611 0.00000
32 0.0445 0.00000
33 0.1056 0.00000
34 0.1117 0.00000
35 0.2399 0.00000
36 0.2931 0.00000
37 0.2995 0.00000
38 0.3662 0.00000
39 0.4575 0.00000
40 0.4608 0.00000
41 0.4649 0.00000
42 0.4788 0.00000
43 0.5002 0.00000
44 0.5157 0.00000
45 0.5598 0.00000
46 0.5939 0.00000
47 0.6564 0.00000
48 0.6697 0.00000
49 0.6922 0.00000
50 0.7105 0.00000
51 0.7560 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 15.163 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
11.562 -5.960 -0.681 1.219 -0.126 0.291 -0.515 0.055
-5.960 3.260 0.497 -0.898 0.089 -0.197 0.348 -0.037
-0.681 0.497 5.206 0.605 0.027 -1.631 -0.309 -0.012
1.219 -0.898 0.605 5.390 0.252 -0.308 -1.684 -0.124
-0.126 0.089 0.027 0.252 5.553 -0.012 -0.124 -1.788
0.291 -0.197 -1.631 -0.308 -0.012 0.535 0.135 0.004
-0.515 0.348 -0.309 -1.684 -0.124 0.135 0.548 0.053
0.055 -0.037 -0.012 -0.124 -1.788 0.004 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 1142.26051 2163.84556 1313.80063 -39.64202 -212.41043 -229.71693
Hartree 1717.20031 2754.58053 2065.78599 -48.36544 -186.51362 -192.89227
E(xc) -215.76995 -215.45557 -215.64000 0.22142 -0.02047 0.01769
Local -3418.20219 -5485.82327 -3953.72765 87.46102 401.23403 421.26224
n-local -88.31469 -93.73919 -95.58059 -2.25775 -1.56730 -1.83565
augment 13.66909 15.29634 15.69655 0.57282 0.20900 0.41613
Kinetic 845.21547 857.35675 865.57531 1.94960 -0.90668 2.75144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9973126 -2.9946872 -3.1456101 -0.0603581 0.0245395 0.0026482
in kB -0.4001855 -0.3998350 -0.4199854 -0.0080587 0.0032764 0.0003536
external PRESSURE = -0.4066687 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.333E+02 0.513E+02 0.101E+02 0.341E+02 -.533E+02 0.191E-01 -.859E+00 0.212E+01 -.284E-03 -.130E-02 -.167E-02
0.170E+02 -.378E+01 0.141E+03 -.177E+02 0.139E+01 -.139E+03 0.646E+00 0.230E+01 -.224E+01 -.320E-02 0.270E-02 -.230E-02
-.638E+02 -.184E+03 0.899E+02 0.640E+02 0.184E+03 -.901E+02 -.151E+00 -.381E+00 0.123E+00 -.403E-02 -.440E-03 -.227E-02
0.817E+02 0.214E+03 -.736E+02 -.834E+02 -.219E+03 0.774E+02 0.171E+01 0.507E+01 -.378E+01 0.472E-02 -.988E-03 0.274E-02
-.231E+03 0.707E+02 0.235E+02 0.237E+03 -.730E+02 -.259E+02 -.581E+01 0.236E+01 0.234E+01 -.240E-02 -.493E-02 -.893E-03
0.221E+03 -.960E+02 -.361E+02 -.227E+03 0.980E+02 0.354E+02 0.628E+01 -.192E+01 0.692E+00 0.442E-03 0.143E-02 -.195E-03
0.185E+02 0.190E+02 0.807E+02 -.201E+02 -.214E+02 -.854E+02 0.163E+01 0.245E+01 0.474E+01 -.208E-03 0.559E-03 0.399E-03
-.118E+02 -.492E+02 0.629E+02 0.122E+02 0.520E+02 -.679E+02 -.457E+00 -.279E+01 0.491E+01 -.509E-03 -.257E-03 0.310E-03
-.300E+02 -.623E+02 -.304E+02 0.318E+02 0.651E+02 0.351E+02 -.179E+01 -.283E+01 -.463E+01 -.591E-03 -.591E-05 -.828E-03
-.380E+02 0.727E+02 -.193E+02 0.424E+02 -.760E+02 0.203E+02 -.436E+01 0.333E+01 -.974E+00 0.331E-03 -.872E-04 0.254E-03
0.385E+02 0.193E+02 -.695E+02 -.404E+02 -.175E+02 0.744E+02 0.196E+01 -.177E+01 -.492E+01 0.646E-03 -.344E-03 0.316E-03
0.579E+02 0.627E+02 0.226E+02 -.619E+02 -.658E+02 -.252E+02 0.402E+01 0.306E+01 0.251E+01 0.159E-04 -.550E-03 -.370E-04
-.375E+02 0.755E+02 -.148E+01 0.376E+02 -.811E+02 0.162E+01 -.427E-01 0.559E+01 -.170E+00 -.292E-03 0.774E-04 0.455E-06
-.509E+02 -.728E+01 0.634E+02 0.518E+02 0.895E+01 -.687E+02 -.830E+00 -.167E+01 0.527E+01 -.396E-03 -.707E-03 -.993E-04
-.801E+02 -.139E+02 -.359E+02 0.844E+02 0.158E+02 0.390E+02 -.432E+01 -.192E+01 -.313E+01 -.234E-03 -.616E-03 -.188E-03
0.761E+02 0.346E+02 -.594E+01 -.795E+02 -.391E+02 0.563E+01 0.335E+01 0.443E+01 0.294E+00 -.115E-03 -.154E-03 -.865E-05
0.458E+02 -.491E+02 -.577E+02 -.474E+02 0.522E+02 0.622E+02 0.162E+01 -.317E+01 -.440E+01 0.383E-05 0.202E-03 -.151E-03
0.444E+02 -.525E+02 0.460E+02 -.450E+02 0.555E+02 -.506E+02 0.650E+00 -.302E+01 0.463E+01 0.949E-04 0.198E-03 -.392E-03
0.816E+02 0.144E+03 0.206E+03 -.852E+02 -.142E+03 -.240E+03 0.360E+01 -.119E+01 0.340E+02 0.458E-02 0.249E-02 -.128E-02
-.145E+03 -.331E+02 -.206E+03 0.140E+03 0.441E+02 0.238E+03 0.441E+01 -.110E+02 -.328E+02 0.166E-02 -.286E-02 -.128E-02
0.231E+02 -.119E+03 -.227E+03 -.406E+01 0.124E+03 0.257E+03 -.190E+02 -.531E+01 -.293E+02 -.101E-02 0.135E-02 -.289E-03
-----------------------------------------------------------------------------------------------
0.689E+01 0.924E+01 0.247E+02 -.142E-13 0.000E+00 -.114E-12 -.689E+01 -.925E+01 -.247E+02 -.763E-03 -.422E-02 -.786E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24048 10.44619 10.26857 0.003663 0.016538 0.037431
6.42685 11.40526 8.68455 -0.033713 -0.084254 -0.022294
6.92576 12.64739 8.61569 0.018793 0.064869 -0.022568
5.21058 7.94614 10.64243 -0.006498 -0.024439 0.010428
8.86042 9.74512 10.53958 -0.034197 0.044134 0.026132
3.96028 11.58150 11.19788 -0.013983 0.018160 -0.013146
6.10631 10.92677 7.75060 -0.005551 0.006449 0.019614
7.01544 13.18820 7.66848 0.004773 -0.004166 -0.015861
7.26854 13.18814 9.50226 0.001496 0.001571 0.047832
6.07796 7.29233 10.83327 0.002779 0.011630 0.000499
4.82498 8.30650 11.61123 0.009811 0.020191 -0.005312
4.42558 7.35192 10.15114 0.013836 0.010737 -0.007736
8.86328 8.64424 10.57119 0.015064 -0.050903 -0.023161
9.01284 10.07437 9.49831 -0.001128 0.002483 -0.032514
9.69787 10.11640 11.14700 0.022975 -0.003837 0.017485
3.30129 10.69882 11.13814 -0.014415 -0.005878 -0.010418
3.64583 12.19686 12.05284 0.003380 -0.000356 0.012618
3.83804 12.17570 10.27575 0.004389 0.001470 -0.005931
5.56878 9.02010 9.77232 0.001911 -0.026991 0.000425
7.65344 10.26129 11.09322 -0.013848 0.000277 -0.018532
5.31726 11.20211 11.40654 0.020462 0.002316 0.005009
-----------------------------------------------------------------------------------
total drift: -0.003573 -0.014378 -0.000339
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5451202185 eV
energy without entropy= -116.5572390259 energy(sigma->0) = -116.54915982
d Force = 0.2721341E-03[ 0.730E-04, 0.471E-03] d Energy = 0.3068743E-03-0.347E-04
d Force =-0.3221018E+00[-0.305E+00,-0.339E+00] d Ewald =-0.3221033E+00 0.149E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2310694E-03 (-0.1931932E-01)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4839030 magnetization 0.0000000
free energy = -0.116545352376E+03 energy without entropy= -0.116557450482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1301107E-03 (-0.2444310E-03)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4837124 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7189
1.7189
free energy = -0.116545482486E+03 energy without entropy= -0.116557577733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1035044E-04 (-0.1324610E-04)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4838308 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
0.9727 2.4175
free energy = -0.116545492837E+03 energy without entropy= -0.116557585298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1001046E-04 (-0.2491938E-05)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4838211 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
2.4335 1.1428 1.1428
free energy = -0.116545502847E+03 energy without entropy= -0.116557595418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1150639E-05 (-0.3499594E-06)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4838211 magnetization -0.0000001
free energy = -0.116545503998E+03 energy without entropy= -0.116557597677E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4196 3 -58.8346 4 -59.5846 5 -59.5318
6 -59.5243 7 -41.8915 8 -42.0487 9 -42.0216 10 -41.8494
11 -41.8799 12 -41.8640 13 -41.7975 14 -41.8216 15 -41.7886
16 -41.7927 17 -41.7972 18 -41.7836 19 -80.3335 20 -80.2502
21 -80.2416
E-fermi : -6.0677 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 -25.4561 1.00000
2 -24.8032 1.00000
3 -24.7628 1.00000
4 -18.7753 1.00000
5 -17.1394 1.00000
6 -16.7180 1.00000
7 -16.4193 1.00000
8 -14.1671 1.00000
9 -12.9147 1.00000
10 -11.8563 1.00000
11 -11.5712 1.00000
12 -11.3700 1.00000
13 -10.8740 1.00000
14 -10.8311 1.00000
15 -10.6727 1.00000
16 -10.4983 1.00000
17 -10.4237 1.00000
18 -10.2205 1.00000
19 -9.6609 1.00000
20 -8.2903 1.00000
21 -7.7547 1.00000
22 -7.5388 1.00000
23 -6.9003 1.00000
24 -6.8026 1.00000
25 -6.6910 1.00005
26 -6.5990 1.00056
27 -6.2356 0.99939
28 -1.6187 -0.00000
29 -0.5475 0.00000
30 -0.1798 0.00000
31 -0.1627 0.00000
32 0.0449 0.00000
33 0.1050 0.00000
34 0.1123 0.00000
35 0.2403 0.00000
36 0.2947 0.00000
37 0.2988 0.00000
38 0.3657 0.00000
39 0.4553 0.00000
40 0.4594 0.00000
41 0.4676 0.00000
42 0.4783 0.00000
43 0.4993 0.00000
44 0.5165 0.00000
45 0.5604 0.00000
46 0.5934 0.00000
47 0.6560 0.00000
48 0.6717 0.00000
49 0.6935 0.00000
50 0.7073 0.00000
51 0.7584 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 -25.4561 1.00000
2 -24.8032 1.00000
3 -24.7628 1.00000
4 -18.7753 1.00000
5 -17.1394 1.00000
6 -16.7180 1.00000
7 -16.4193 1.00000
8 -14.1671 1.00000
9 -12.9147 1.00000
10 -11.8563 1.00000
11 -11.5712 1.00000
12 -11.3700 1.00000
13 -10.8740 1.00000
14 -10.8311 1.00000
15 -10.6727 1.00000
16 -10.4983 1.00000
17 -10.4237 1.00000
18 -10.2205 1.00000
19 -9.6609 1.00000
20 -8.2903 1.00000
21 -7.7547 1.00000
22 -7.5388 1.00000
23 -6.9003 1.00000
24 -6.8026 1.00000
25 -6.6910 1.00005
26 -6.5990 1.00056
27 -6.2356 0.99939
28 -1.6187 -0.00000
29 -0.5475 0.00000
30 -0.1798 0.00000
31 -0.1627 0.00000
32 0.0449 0.00000
33 0.1050 0.00000
34 0.1123 0.00000
35 0.2403 0.00000
36 0.2947 0.00000
37 0.2988 0.00000
38 0.3657 0.00000
39 0.4553 0.00000
40 0.4594 0.00000
41 0.4676 0.00000
42 0.4783 0.00000
43 0.4993 0.00000
44 0.5165 0.00000
45 0.5604 0.00000
46 0.5934 0.00000
47 0.6560 0.00000
48 0.6718 0.00000
49 0.6935 0.00000
50 0.7073 0.00000
51 0.7584 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 -0.000 -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
11.561 -5.959 -0.681 1.214 -0.125 0.292 -0.513 0.055
-5.959 3.259 0.497 -0.895 0.089 -0.197 0.347 -0.037
-0.681 0.497 5.208 0.603 0.026 -1.632 -0.308 -0.011
1.214 -0.895 0.603 5.395 0.251 -0.307 -1.686 -0.124
-0.125 0.089 0.026 0.251 5.546 -0.011 -0.124 -1.786
0.292 -0.197 -1.632 -0.307 -0.011 0.535 0.134 0.004
-0.513 0.347 -0.308 -1.686 -0.124 0.134 0.549 0.052
0.055 -0.037 -0.011 -0.124 -1.786 0.004 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 1140.68848 2164.35781 1314.67816 -41.45478 -212.77055 -229.45759
Hartree 1716.11292 2755.18059 2066.15798 -49.57759 -186.81842 -192.75033
E(xc) -215.76048 -215.44636 -215.63039 0.21994 -0.02035 0.01849
Local -3415.59141 -5487.02350 -3954.87883 90.36690 401.91003 420.87950
n-local -88.31697 -93.70873 -95.54628 -2.27273 -1.57739 -1.83531
augment 13.67336 15.29344 15.69025 0.57908 0.20936 0.41502
Kinetic 845.21860 857.28473 865.48544 2.03576 -0.88890 2.72963
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0313628 -3.1178593 -3.0995279 -0.1034124 0.0437672 -0.0006012
in kB -0.4047317 -0.4162803 -0.4138328 -0.0138071 0.0058436 -0.0000803
external PRESSURE = -0.4116149 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.335E+02 0.513E+02 0.100E+02 0.343E+02 -.534E+02 0.268E-01 -.852E+00 0.214E+01 -.125E-02 -.528E-03 -.253E-03
0.170E+02 -.402E+01 0.141E+03 -.176E+02 0.170E+01 -.139E+03 0.661E+00 0.235E+01 -.223E+01 -.340E-02 -.894E-04 -.234E-02
-.637E+02 -.183E+03 0.899E+02 0.639E+02 0.184E+03 -.900E+02 -.161E+00 -.417E+00 0.130E+00 -.176E-02 0.300E-02 -.247E-02
0.815E+02 0.214E+03 -.738E+02 -.832E+02 -.219E+03 0.775E+02 0.170E+01 0.508E+01 -.379E+01 0.225E-02 -.464E-03 0.154E-02
-.231E+03 0.709E+02 0.236E+02 0.237E+03 -.733E+02 -.260E+02 -.579E+01 0.236E+01 0.235E+01 -.134E-02 -.243E-02 -.318E-03
0.221E+03 -.960E+02 -.360E+02 -.227E+03 0.979E+02 0.353E+02 0.627E+01 -.193E+01 0.695E+00 0.710E-04 0.137E-02 0.421E-04
0.186E+02 0.189E+02 0.807E+02 -.202E+02 -.214E+02 -.855E+02 0.165E+01 0.245E+01 0.475E+01 -.345E-03 0.254E-03 -.638E-04
-.118E+02 -.492E+02 0.630E+02 0.122E+02 0.520E+02 -.679E+02 -.458E+00 -.280E+01 0.493E+01 -.305E-03 0.177E-03 -.143E-04
-.300E+02 -.623E+02 -.304E+02 0.318E+02 0.651E+02 0.351E+02 -.179E+01 -.283E+01 -.464E+01 -.302E-03 0.445E-03 -.358E-03
-.382E+02 0.726E+02 -.195E+02 0.426E+02 -.759E+02 0.205E+02 -.438E+01 0.331E+01 -.985E+00 -.153E-03 0.852E-04 0.132E-03
0.386E+02 0.192E+02 -.694E+02 -.405E+02 -.174E+02 0.743E+02 0.197E+01 -.178E+01 -.492E+01 0.362E-03 -.217E-03 0.455E-05
0.578E+02 0.629E+02 0.226E+02 -.618E+02 -.659E+02 -.252E+02 0.402E+01 0.307E+01 0.252E+01 0.127E-03 -.108E-03 0.123E-03
-.374E+02 0.755E+02 -.120E+01 0.374E+02 -.811E+02 0.132E+01 -.243E-01 0.558E+01 -.147E+00 -.156E-03 -.358E-03 0.108E-03
-.511E+02 -.751E+01 0.632E+02 0.520E+02 0.919E+01 -.685E+02 -.852E+00 -.169E+01 0.525E+01 -.182E-03 -.234E-03 -.375E-03
-.800E+02 -.135E+02 -.360E+02 0.844E+02 0.154E+02 0.392E+02 -.431E+01 -.188E+01 -.314E+01 0.122E-03 -.159E-03 0.138E-03
0.761E+02 0.346E+02 -.568E+01 -.794E+02 -.390E+02 0.535E+01 0.335E+01 0.442E+01 0.314E+00 -.180E-03 -.279E-04 0.440E-04
0.458E+02 -.488E+02 -.579E+02 -.475E+02 0.520E+02 0.623E+02 0.163E+01 -.316E+01 -.442E+01 -.373E-04 0.192E-03 -.840E-04
0.443E+02 -.527E+02 0.458E+02 -.449E+02 0.557E+02 -.504E+02 0.647E+00 -.304E+01 0.462E+01 -.427E-04 0.192E-03 -.183E-03
0.819E+02 0.144E+03 0.206E+03 -.855E+02 -.143E+03 -.240E+03 0.364E+01 -.113E+01 0.340E+02 0.121E-02 -.486E-03 0.437E-04
-.145E+03 -.335E+02 -.206E+03 0.141E+03 0.446E+02 0.238E+03 0.440E+01 -.111E+02 -.328E+02 -.153E-02 -.128E-02 -.710E-03
0.232E+02 -.119E+03 -.227E+03 -.417E+01 0.124E+03 0.257E+03 -.190E+02 -.529E+01 -.294E+02 -.383E-03 0.138E-02 0.693E-03
-----------------------------------------------------------------------------------------------
0.685E+01 0.920E+01 0.247E+02 -.142E-13 -.426E-13 -.114E-12 -.684E+01 -.921E+01 -.247E+02 -.723E-02 0.713E-03 -.430E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23998 10.44700 10.26779 0.008048 0.001911 0.053295
6.42500 11.40450 8.68368 0.014022 0.035127 -0.000572
6.92483 12.64814 8.61462 -0.019186 -0.039879 -0.002983
5.21334 7.94595 10.64417 -0.008807 0.003163 -0.006450
8.85881 9.74316 10.53887 -0.007267 0.033504 0.035401
3.96016 11.58293 11.19765 -0.009370 0.004803 -0.010230
6.10385 10.92765 7.75075 -0.016368 -0.014714 -0.016082
7.01438 13.18810 7.66782 0.005495 0.008382 -0.035750
7.26784 13.18808 9.50125 0.004783 0.005585 0.052239
6.08231 7.29557 10.83686 0.010548 0.002372 0.002470
4.82578 8.30769 11.61148 0.008318 0.019006 -0.000433
4.43029 7.34966 10.15260 0.012907 0.005360 -0.007189
8.85787 8.64149 10.56601 0.013416 -0.030892 -0.026221
9.01551 10.07642 9.49927 -0.006205 0.000175 -0.025740
9.69689 10.10858 11.15020 0.007674 -0.011157 0.004730
3.30121 10.69993 11.13369 -0.005042 0.006514 -0.011404
3.64481 12.19448 12.05492 0.003175 -0.000024 0.014444
3.83857 12.18144 10.27808 0.008278 -0.003674 -0.004042
5.56961 9.02004 9.77209 -0.004847 -0.038624 0.012601
7.65322 10.26171 11.09252 -0.023016 0.006598 -0.023203
5.31754 11.20284 11.40665 0.003441 0.006463 -0.004881
-----------------------------------------------------------------------------------
total drift: -0.004127 -0.015247 0.001333
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5455039980 eV
energy without entropy= -116.5575976771 energy(sigma->0) = -116.54953522
d Force = 0.3767909E-03[ 0.192E-03, 0.562E-03] d Energy = 0.3837795E-03-0.699E-05
d Force = 0.1822356E+00[ 0.190E+00, 0.174E+00] d Ewald = 0.1822381E+00-0.242E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000384 1 .order -0.000377 -0.000562 -0.000192
(g-gl).g = 0.156E-02 g.g = 0.156E-02 gl.gl = 0.146E-02
g(Force) = 0.156E-02 g(Stress)= 0.000E+00 ortho = 0.146E-03
gamma = 1.07021
trial = 0.32689
opt step = 0.49664 (harmonic = 0.49664) maximal distance =0.00871163
next E = -116.545547 (d E = -0.00043)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 249( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1485949E-04 (-0.5212005E-02)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4835404 magnetization -0.0000001
free energy = -0.116545517707E+03 energy without entropy= -0.116557600734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 249( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3376917E-04 (-0.6607634E-04)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4834283 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7205
1.7205
free energy = -0.116545551476E+03 energy without entropy= -0.116557632373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 249( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4235993E-05 (-0.3726066E-05)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4834283 magnetization -0.0000000
free energy = -0.116545555712E+03 energy without entropy= -0.116557635011E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4206 3 -58.8379 4 -59.5839 5 -59.5323
6 -59.5258 7 -41.8988 8 -42.0543 9 -42.0237 10 -41.8534
11 -41.8813 12 -41.8639 13 -41.7946 14 -41.8194 15 -41.7832
16 -41.7910 17 -41.7982 18 -41.7842 19 -80.3317 20 -80.2487
21 -80.2429
E-fermi : -6.0675 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 -25.4543 1.00000
2 -24.8006 1.00000
3 -24.7616 1.00000
4 -18.7730 1.00000
5 -17.1381 1.00000
6 -16.7180 1.00000
7 -16.4179 1.00000
8 -14.1714 1.00000
9 -12.9144 1.00000
10 -11.8543 1.00000
11 -11.5699 1.00000
12 -11.3710 1.00000
13 -10.8736 1.00000
14 -10.8309 1.00000
15 -10.6710 1.00000
16 -10.4971 1.00000
17 -10.4232 1.00000
18 -10.2189 1.00000
19 -9.6597 1.00000
20 -8.2936 1.00000
21 -7.7555 1.00000
22 -7.5390 1.00000
23 -6.8985 1.00000
24 -6.8034 1.00000
25 -6.6907 1.00005
26 -6.6002 1.00054
27 -6.2353 0.99941
28 -1.6239 -0.00000
29 -0.5473 0.00000
30 -0.1790 0.00000
31 -0.1624 0.00000
32 0.0456 0.00000
33 0.1047 0.00000
34 0.1124 0.00000
35 0.2400 0.00000
36 0.2941 0.00000
37 0.2996 0.00000
38 0.3659 0.00000
39 0.4553 0.00000
40 0.4591 0.00000
41 0.4685 0.00000
42 0.4786 0.00000
43 0.5001 0.00000
44 0.5178 0.00000
45 0.5596 0.00000
46 0.5931 0.00000
47 0.6546 0.00000
48 0.6727 0.00000
49 0.6930 0.00000
50 0.7060 0.00000
51 0.7584 0.00000
52 0.7920 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 -24.8006 1.00000
3 -24.7616 1.00000
4 -18.7730 1.00000
5 -17.1381 1.00000
6 -16.7180 1.00000
7 -16.4179 1.00000
8 -14.1714 1.00000
9 -12.9144 1.00000
10 -11.8543 1.00000
11 -11.5699 1.00000
12 -11.3710 1.00000
13 -10.8736 1.00000
14 -10.8309 1.00000
15 -10.6710 1.00000
16 -10.4971 1.00000
17 -10.4232 1.00000
18 -10.2189 1.00000
19 -9.6597 1.00000
20 -8.2936 1.00000
21 -7.7555 1.00000
22 -7.5390 1.00000
23 -6.8985 1.00000
24 -6.8034 1.00000
25 -6.6907 1.00005
26 -6.6002 1.00054
27 -6.2353 0.99941
28 -1.6239 -0.00000
29 -0.5473 0.00000
30 -0.1790 0.00000
31 -0.1624 0.00000
32 0.0456 0.00000
33 0.1047 0.00000
34 0.1124 0.00000
35 0.2400 0.00000
36 0.2941 0.00000
37 0.2996 0.00000
38 0.3659 0.00000
39 0.4553 0.00000
40 0.4591 0.00000
41 0.4685 0.00000
42 0.4786 0.00000
43 0.5001 0.00000
44 0.5178 0.00000
45 0.5596 0.00000
46 0.5931 0.00000
47 0.6546 0.00000
48 0.6727 0.00000
49 0.6930 0.00000
50 0.7060 0.00000
51 0.7585 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
19.638 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
11.560 -5.958 -0.681 1.211 -0.125 0.292 -0.512 0.055
-5.958 3.258 0.497 -0.894 0.089 -0.197 0.347 -0.037
-0.681 0.497 5.209 0.602 0.025 -1.632 -0.307 -0.011
1.211 -0.894 0.602 5.397 0.250 -0.307 -1.686 -0.123
-0.125 0.089 0.025 0.250 5.542 -0.011 -0.123 -1.785
0.292 -0.197 -1.632 -0.307 -0.011 0.535 0.134 0.004
-0.512 0.347 -0.307 -1.686 -0.123 0.134 0.549 0.052
0.055 -0.037 -0.011 -0.123 -1.785 0.004 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 1139.86926 2164.62277 1315.13151 -42.39458 -212.95730 -229.32131
Hartree 1715.53933 2755.49549 2066.34847 -50.20920 -186.97853 -192.67731
E(xc) -215.75497 -215.44085 -215.62477 0.21916 -0.02031 0.01894
Local -3414.22454 -5487.64705 -3955.47347 91.87819 402.26188 420.67927
n-local -88.31832 -93.68996 -95.52605 -2.28200 -1.58258 -1.83639
augment 13.67586 15.29218 15.68722 0.58232 0.20954 0.41443
Kinetic 845.22099 857.24697 865.43653 2.08196 -0.87878 2.71817
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0482308 -3.1763045 -3.0764171 -0.1241719 0.0539220 -0.0042109
in kB -0.4069839 -0.4240836 -0.4107472 -0.0165788 0.0071994 -0.0005622
external PRESSURE = -0.4139382 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.336E+02 0.513E+02 0.992E+01 0.344E+02 -.534E+02 0.292E-01 -.845E+00 0.216E+01 -.804E-03 0.144E-03 -.612E-03
0.169E+02 -.415E+01 0.141E+03 -.176E+02 0.187E+01 -.139E+03 0.673E+00 0.238E+01 -.222E+01 -.168E-02 -.244E-02 0.765E-03
-.637E+02 -.183E+03 0.899E+02 0.638E+02 0.184E+03 -.900E+02 -.165E+00 -.437E+00 0.135E+00 -.130E-02 -.755E-03 0.694E-03
0.814E+02 0.214E+03 -.738E+02 -.831E+02 -.219E+03 0.776E+02 0.169E+01 0.508E+01 -.379E+01 -.416E-02 -.996E-03 -.155E-02
-.231E+03 0.711E+02 0.237E+02 0.237E+03 -.734E+02 -.260E+02 -.579E+01 0.236E+01 0.236E+01 0.451E-03 0.242E-02 0.124E-02
0.221E+03 -.960E+02 -.360E+02 -.227E+03 0.979E+02 0.353E+02 0.627E+01 -.193E+01 0.696E+00 -.181E-02 -.104E-02 -.910E-03
0.186E+02 0.189E+02 0.808E+02 -.203E+02 -.214E+02 -.856E+02 0.165E+01 0.246E+01 0.477E+01 -.163E-04 -.329E-03 -.609E-04
-.118E+02 -.492E+02 0.630E+02 0.122E+02 0.520E+02 -.680E+02 -.459E+00 -.280E+01 0.493E+01 0.303E-04 0.845E-03 -.934E-03
-.300E+02 -.623E+02 -.304E+02 0.318E+02 0.651E+02 0.351E+02 -.180E+01 -.282E+01 -.464E+01 0.684E-04 0.755E-03 0.867E-03
-.382E+02 0.726E+02 -.196E+02 0.426E+02 -.759E+02 0.206E+02 -.439E+01 0.331E+01 -.991E+00 -.993E-03 -.968E-03 -.671E-03
0.386E+02 0.192E+02 -.694E+02 -.406E+02 -.174E+02 0.743E+02 0.197E+01 -.178E+01 -.492E+01 -.766E-03 -.290E-03 -.190E-03
0.577E+02 0.629E+02 0.226E+02 -.617E+02 -.660E+02 -.251E+02 0.401E+01 0.307E+01 0.252E+01 -.934E-03 0.533E-03 -.931E-04
-.373E+02 0.755E+02 -.105E+01 0.373E+02 -.811E+02 0.116E+01 -.149E-01 0.557E+01 -.136E+00 0.965E-03 0.287E-04 0.115E-02
-.512E+02 -.762E+01 0.632E+02 0.521E+02 0.932E+01 -.684E+02 -.863E+00 -.170E+01 0.525E+01 -.382E-03 0.941E-04 -.285E-03
-.800E+02 -.133E+02 -.361E+02 0.843E+02 0.152E+02 0.393E+02 -.430E+01 -.186E+01 -.315E+01 0.164E-03 0.144E-02 -.406E-03
0.761E+02 0.346E+02 -.554E+01 -.794E+02 -.390E+02 0.521E+01 0.334E+01 0.442E+01 0.325E+00 -.338E-03 -.454E-03 0.646E-03
0.459E+02 -.487E+02 -.579E+02 -.475E+02 0.519E+02 0.624E+02 0.163E+01 -.315E+01 -.442E+01 -.264E-03 0.596E-03 0.469E-04
0.442E+02 -.528E+02 0.457E+02 -.449E+02 0.558E+02 -.503E+02 0.645E+00 -.305E+01 0.461E+01 -.257E-03 -.744E-03 -.101E-02
0.820E+02 0.144E+03 0.206E+03 -.857E+02 -.143E+03 -.240E+03 0.365E+01 -.110E+01 0.340E+02 -.282E-02 0.186E-02 0.244E-02
-.145E+03 -.337E+02 -.206E+03 0.141E+03 0.448E+02 0.238E+03 0.440E+01 -.111E+02 -.328E+02 -.401E-02 -.216E-02 0.273E-02
0.232E+02 -.119E+03 -.227E+03 -.423E+01 0.124E+03 0.257E+03 -.190E+02 -.528E+01 -.294E+02 0.104E-02 -.300E-02 -.256E-02
-----------------------------------------------------------------------------------------------
0.683E+01 0.918E+01 0.247E+02 -.284E-13 -.711E-13 0.568E-13 -.682E+01 -.919E+01 -.247E+02 -.178E-01 -.447E-02 0.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23972 10.44742 10.26739 0.009905 -0.004491 0.062530
6.42404 11.40410 8.68323 0.039378 0.095168 0.011174
6.92434 12.64853 8.61407 -0.038642 -0.091654 0.007883
5.21477 7.94585 10.64507 -0.009731 0.018113 -0.016368
8.85797 9.74214 10.53851 0.005372 0.024352 0.040226
3.96010 11.58368 11.19753 -0.006879 -0.002495 -0.008822
6.10258 10.92811 7.75082 -0.021560 -0.025318 -0.034301
7.01382 13.18805 7.66747 0.006054 0.014760 -0.045466
7.26748 13.18804 9.50073 0.006750 0.008080 0.054753
6.08457 7.29725 10.83872 0.013384 -0.001441 0.003062
4.82620 8.30830 11.61161 0.007912 0.018261 0.001334
4.43274 7.34848 10.15336 0.012407 0.002848 -0.006999
8.85507 8.64006 10.56333 0.012973 -0.020192 -0.027816
9.01690 10.07748 9.49977 -0.008781 -0.001011 -0.022529
9.69638 10.10451 11.15187 0.000223 -0.014199 -0.001947
3.30117 10.70051 11.13138 -0.000345 0.012836 -0.011691
3.64428 12.19325 12.05600 0.003285 0.000233 0.014894
3.83885 12.18442 10.27929 0.010429 -0.006666 -0.002916
5.57004 9.02001 9.77197 -0.008987 -0.045005 0.019828
7.65310 10.26192 11.09216 -0.026859 0.009629 -0.025841
5.31768 11.20322 11.40671 -0.006286 0.008191 -0.010988
-----------------------------------------------------------------------------------
total drift: -0.006031 -0.019241 0.003580
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5455557120 eV
energy without entropy= -116.5576350114 energy(sigma->0) = -116.54958215
d Force = 0.4656915E-04[-0.654E-05, 0.997E-04] d Energy = 0.5171401E-04-0.514E-05
d Force = 0.1009138E+00[ 0.103E+00, 0.988E-01] d Ewald = 0.1009141E+00-0.357E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2217325E-03 (-0.1024835E-01)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4832546 magnetization 0.0000001
free energy = -0.116545773208E+03 energy without entropy= -0.116557860237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6710321E-04 (-0.1271658E-03)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4832408 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
1.6572
free energy = -0.116545840312E+03 energy without entropy= -0.116557925084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1107963E-04 (-0.6399451E-05)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4832363 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
0.9435 2.4741
free energy = -0.116545851391E+03 energy without entropy= -0.116557932673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5893420E-05 (-0.1330760E-05)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4832363 magnetization 0.0000001
free energy = -0.116545857285E+03 energy without entropy= -0.116557938433E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4192 3 -58.8368 4 -59.5819 5 -59.5355
6 -59.5281 7 -41.8998 8 -42.0520 9 -42.0192 10 -41.8520
11 -41.8807 12 -41.8666 13 -41.7861 14 -41.8136 15 -41.7821
16 -41.7922 17 -41.7987 18 -41.7854 19 -80.3291 20 -80.2511
21 -80.2442
E-fermi : -6.0684 XC(G=0): -0.2570 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 -24.8001 1.00000
3 -24.7619 1.00000
4 -18.7734 1.00000
5 -17.1373 1.00000
6 -16.7164 1.00000
7 -16.4173 1.00000
8 -14.1689 1.00000
9 -12.9140 1.00000
10 -11.8524 1.00000
11 -11.5700 1.00000
12 -11.3707 1.00000
13 -10.8730 1.00000
14 -10.8306 1.00000
15 -10.6704 1.00000
16 -10.4949 1.00000
17 -10.4230 1.00000
18 -10.2192 1.00000
19 -9.6584 1.00000
20 -8.2932 1.00000
21 -7.7551 1.00000
22 -7.5392 1.00000
23 -6.8986 1.00000
24 -6.8038 1.00000
25 -6.6902 1.00005
26 -6.6012 1.00054
27 -6.2362 0.99941
28 -1.6216 -0.00000
29 -0.5466 0.00000
30 -0.1780 0.00000
31 -0.1611 0.00000
32 0.0470 0.00000
33 0.1032 0.00000
34 0.1120 0.00000
35 0.2370 0.00000
36 0.2936 0.00000
37 0.3012 0.00000
38 0.3667 0.00000
39 0.4544 0.00000
40 0.4583 0.00000
41 0.4691 0.00000
42 0.4794 0.00000
43 0.5016 0.00000
44 0.5185 0.00000
45 0.5574 0.00000
46 0.5945 0.00000
47 0.6499 0.00000
48 0.6723 0.00000
49 0.6912 0.00000
50 0.7051 0.00000
51 0.7555 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 -25.4543 1.00000
2 -24.8001 1.00000
3 -24.7619 1.00000
4 -18.7734 1.00000
5 -17.1373 1.00000
6 -16.7164 1.00000
7 -16.4173 1.00000
8 -14.1689 1.00000
9 -12.9140 1.00000
10 -11.8524 1.00000
11 -11.5700 1.00000
12 -11.3707 1.00000
13 -10.8730 1.00000
14 -10.8306 1.00000
15 -10.6704 1.00000
16 -10.4949 1.00000
17 -10.4230 1.00000
18 -10.2192 1.00000
19 -9.6584 1.00000
20 -8.2932 1.00000
21 -7.7551 1.00000
22 -7.5392 1.00000
23 -6.8986 1.00000
24 -6.8038 1.00000
25 -6.6902 1.00005
26 -6.6012 1.00054
27 -6.2362 0.99941
28 -1.6216 -0.00000
29 -0.5466 0.00000
30 -0.1780 0.00000
31 -0.1611 0.00000
32 0.0470 0.00000
33 0.1032 0.00000
34 0.1120 0.00000
35 0.2370 0.00000
36 0.2936 0.00000
37 0.3012 0.00000
38 0.3667 0.00000
39 0.4544 0.00000
40 0.4583 0.00000
41 0.4691 0.00000
42 0.4794 0.00000
43 0.5016 0.00000
44 0.5185 0.00000
45 0.5574 0.00000
46 0.5945 0.00000
47 0.6499 0.00000
48 0.6723 0.00000
49 0.6912 0.00000
50 0.7051 0.00000
51 0.7555 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 -0.004 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
11.560 -5.958 -0.678 1.216 -0.119 0.291 -0.514 0.052
-5.958 3.259 0.495 -0.897 0.085 -0.197 0.348 -0.035
-0.678 0.495 5.207 0.602 0.021 -1.632 -0.307 -0.010
1.216 -0.897 0.602 5.398 0.250 -0.307 -1.687 -0.123
-0.119 0.085 0.021 0.250 5.544 -0.010 -0.123 -1.785
0.291 -0.197 -1.632 -0.307 -0.010 0.535 0.134 0.003
-0.514 0.348 -0.307 -1.687 -0.123 0.134 0.549 0.052
0.052 -0.035 -0.010 -0.123 -1.785 0.003 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 1139.02290 2165.24367 1315.41835 -43.64458 -213.27950 -229.12522
Hartree 1714.83017 2756.03881 2066.57345 -51.07128 -187.23414 -192.58082
E(xc) -215.74946 -215.43410 -215.61857 0.21882 -0.02039 0.01949
Local -3412.68007 -5488.81555 -3955.99373 93.94414 402.83965 420.40340
n-local -88.30651 -93.67445 -95.50148 -2.30022 -1.58204 -1.83214
augment 13.67782 15.28964 15.68521 0.58653 0.20959 0.41326
Kinetic 845.20652 857.19662 865.38129 2.14097 -0.88345 2.69180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0544726 -3.2112249 -3.1113369 -0.1256176 0.0497143 -0.0102271
in kB -0.4078172 -0.4287460 -0.4154095 -0.0167718 0.0066376 -0.0013655
external PRESSURE = -0.4173242 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.336E+02 0.513E+02 0.974E+01 0.345E+02 -.534E+02 0.125E-01 -.856E+00 0.214E+01 0.460E-03 0.379E-03 0.131E-02
0.170E+02 -.408E+01 0.141E+03 -.176E+02 0.179E+01 -.139E+03 0.665E+00 0.238E+01 -.222E+01 -.494E-02 0.268E-02 -.101E-02
-.637E+02 -.183E+03 0.899E+02 0.638E+02 0.184E+03 -.901E+02 -.157E+00 -.425E+00 0.140E+00 -.567E-02 -.704E-03 -.139E-02
0.813E+02 0.214E+03 -.740E+02 -.830E+02 -.219E+03 0.778E+02 0.168E+01 0.508E+01 -.379E+01 0.362E-02 0.405E-03 0.266E-02
-.231E+03 0.712E+02 0.237E+02 0.237E+03 -.736E+02 -.260E+02 -.578E+01 0.236E+01 0.235E+01 -.321E-02 -.136E-02 0.137E-02
0.221E+03 -.960E+02 -.359E+02 -.227E+03 0.979E+02 0.352E+02 0.627E+01 -.194E+01 0.702E+00 -.132E-02 0.269E-02 -.132E-03
0.187E+02 0.189E+02 0.808E+02 -.204E+02 -.214E+02 -.856E+02 0.166E+01 0.246E+01 0.477E+01 -.507E-03 0.818E-03 0.368E-03
-.118E+02 -.491E+02 0.630E+02 0.122E+02 0.520E+02 -.680E+02 -.460E+00 -.280E+01 0.493E+01 -.736E-03 0.707E-04 -.222E-03
-.300E+02 -.622E+02 -.304E+02 0.318E+02 0.651E+02 0.351E+02 -.179E+01 -.282E+01 -.464E+01 -.601E-03 0.319E-03 0.295E-03
-.383E+02 0.725E+02 -.197E+02 0.427E+02 -.758E+02 0.207E+02 -.440E+01 0.329E+01 -.999E+00 -.191E-03 0.609E-03 0.239E-03
0.387E+02 0.192E+02 -.694E+02 -.407E+02 -.173E+02 0.743E+02 0.198E+01 -.179E+01 -.491E+01 0.764E-03 -.249E-04 -.510E-04
0.576E+02 0.630E+02 0.226E+02 -.616E+02 -.661E+02 -.251E+02 0.401E+01 0.308E+01 0.252E+01 0.364E-03 0.105E-03 0.273E-03
-.372E+02 0.755E+02 -.823E+00 0.372E+02 -.811E+02 0.911E+00 -.152E-02 0.556E+01 -.116E+00 -.289E-03 -.962E-03 0.327E-03
-.513E+02 -.777E+01 0.631E+02 0.522E+02 0.947E+01 -.683E+02 -.876E+00 -.171E+01 0.523E+01 -.184E-03 -.218E-05 -.856E-03
-.800E+02 -.130E+02 -.363E+02 0.843E+02 0.149E+02 0.394E+02 -.430E+01 -.184E+01 -.316E+01 0.515E-03 0.195E-03 0.781E-03
0.761E+02 0.346E+02 -.535E+01 -.794E+02 -.390E+02 0.499E+01 0.334E+01 0.442E+01 0.340E+00 -.555E-03 -.925E-04 0.760E-04
0.459E+02 -.486E+02 -.580E+02 -.475E+02 0.517E+02 0.625E+02 0.163E+01 -.313E+01 -.443E+01 -.222E-03 0.537E-03 0.167E-03
0.442E+02 -.530E+02 0.456E+02 -.448E+02 0.560E+02 -.502E+02 0.642E+00 -.307E+01 0.460E+01 -.170E-03 0.475E-03 -.355E-03
0.822E+02 0.144E+03 0.206E+03 -.858E+02 -.143E+03 -.240E+03 0.366E+01 -.107E+01 0.340E+02 0.196E-02 -.358E-02 0.367E-02
-.145E+03 -.340E+02 -.205E+03 0.141E+03 0.452E+02 0.238E+03 0.439E+01 -.111E+02 -.328E+02 -.706E-02 0.193E-02 0.502E-03
0.233E+02 -.119E+03 -.227E+03 -.436E+01 0.124E+03 0.257E+03 -.190E+02 -.529E+01 -.294E+02 0.406E-02 0.168E-02 0.561E-03
-----------------------------------------------------------------------------------------------
0.683E+01 0.919E+01 0.247E+02 -.426E-13 -.284E-13 0.000E+00 -.682E+01 -.922E+01 -.247E+02 -.139E-01 0.617E-02 0.859E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23942 10.44798 10.26731 0.001897 -0.017378 0.046031
6.42299 11.40430 8.68268 0.032456 0.083856 0.019263
6.92335 12.64837 8.61334 -0.024248 -0.064256 0.016121
5.21673 7.94586 10.64623 -0.005828 0.025137 -0.018246
8.85683 9.74089 10.53831 0.019816 0.003552 0.026064
3.95995 11.58472 11.19729 -0.002862 -0.007275 -0.001412
6.10059 10.92856 7.75066 -0.021994 -0.029517 -0.039586
7.01309 13.18809 7.66663 0.004172 0.011982 -0.039778
7.26702 13.18806 9.50043 0.001552 -0.000912 0.038620
6.08788 7.29962 10.84140 0.012831 -0.005226 0.004129
4.82685 8.30932 11.61180 0.005919 0.015789 0.003647
4.43632 7.34684 10.15438 0.009246 -0.002470 -0.006408
8.85118 8.63788 10.55929 0.011152 0.005428 -0.027531
9.01880 10.07899 9.50030 -0.012883 -0.005006 -0.005177
9.69567 10.09863 11.15422 -0.007555 -0.015257 -0.005916
3.30112 10.70143 11.12801 0.005213 0.019772 -0.012214
3.64355 12.19149 12.05765 0.003562 -0.001716 0.012167
3.83933 12.18860 10.28098 0.012436 -0.009030 -0.002155
5.57058 9.01961 9.77196 -0.005428 -0.029857 0.022728
7.65272 10.26231 11.09144 -0.017508 0.010413 -0.018361
5.31783 11.20382 11.40670 -0.021947 0.011974 -0.011986
-----------------------------------------------------------------------------------
total drift: -0.005159 -0.022661 0.003993
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5458572847 eV
energy without entropy= -116.5579384329 energy(sigma->0) = -116.54988433
d Force = 0.2861192E-03[ 0.239E-03, 0.333E-03] d Energy = 0.3015728E-03-0.155E-04
d Force =-0.6138289E-01[-0.569E-01,-0.659E-01] d Ewald =-0.6138154E-01-0.135E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000302 1 .order -0.000286 -0.000333 -0.000239
(g-gl).g = 0.230E-02 g.g = 0.209E-02 gl.gl = 0.156E-02
g(Force) = 0.209E-02 g(Stress)= 0.000E+00 ortho =-0.385E-04
gamma = 1.47474
trial = 0.16361
opt step = 0.58353 (harmonic = 0.58353) maximal distance =0.01490765
next E = -116.546149 (d E = -0.00059)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2086214E-03 (-0.6782151E-01)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4825621 magnetization 0.0000002
free energy = -0.116545642770E+03 energy without entropy= -0.116557745078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4801303E-03 (-0.8520969E-03)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4826303 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6395
1.6395
free energy = -0.116546122900E+03 energy without entropy= -0.116558218064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2180180E-04 (-0.4437561E-04)
number of electron 53.9999981 magnetization -0.0000001
augmentation part 2.4825855 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7016
0.9441 2.4591
free energy = -0.116546144702E+03 energy without entropy= -0.116558230611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3203292E-04 (-0.9631386E-05)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4826447 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
2.4282 1.1066 1.1066
free energy = -0.116546176735E+03 energy without entropy= -0.116558263483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2206593E-06 (-0.2236006E-05)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4826447 magnetization -0.0000002
free energy = -0.116546176514E+03 energy without entropy= -0.116558265860E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4179 3 -58.8367 4 -59.5786 5 -59.5411
6 -59.5335 7 -41.9030 8 -42.0469 9 -42.0052 10 -41.8517
11 -41.8800 12 -41.8690 13 -41.7672 14 -41.7987 15 -41.7766
16 -41.7929 17 -41.8004 18 -41.7894 19 -80.3207 20 -80.2599
21 -80.2481
E-fermi : -6.0714 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 -25.4550 1.00000
2 -24.7997 1.00000
3 -24.7624 1.00000
4 -18.7757 1.00000
5 -17.1351 1.00000
6 -16.7123 1.00000
7 -16.4153 1.00000
8 -14.1628 1.00000
9 -12.9130 1.00000
10 -11.8475 1.00000
11 -11.5702 1.00000
12 -11.3705 1.00000
13 -10.8718 1.00000
14 -10.8302 1.00000
15 -10.6690 1.00000
16 -10.4892 1.00000
17 -10.4224 1.00000
18 -10.2202 1.00000
19 -9.6555 1.00000
20 -8.2922 1.00000
21 -7.7541 1.00000
22 -7.5400 1.00000
23 -6.9000 1.00000
24 -6.8052 1.00000
25 -6.6895 1.00006
26 -6.6038 1.00054
27 -6.2392 0.99940
28 -1.6162 -0.00000
29 -0.5451 0.00000
30 -0.1776 0.00000
31 -0.1584 0.00000
32 0.0474 0.00000
33 0.1003 0.00000
34 0.1133 0.00000
35 0.2322 0.00000
36 0.2916 0.00000
37 0.3003 0.00000
38 0.3693 0.00000
39 0.4525 0.00000
40 0.4578 0.00000
41 0.4676 0.00000
42 0.4793 0.00000
43 0.5031 0.00000
44 0.5176 0.00000
45 0.5529 0.00000
46 0.5940 0.00000
47 0.6428 0.00000
48 0.6674 0.00000
49 0.6847 0.00000
50 0.7039 0.00000
51 0.7494 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 -25.4550 1.00000
2 -24.7997 1.00000
3 -24.7624 1.00000
4 -18.7757 1.00000
5 -17.1351 1.00000
6 -16.7123 1.00000
7 -16.4153 1.00000
8 -14.1628 1.00000
9 -12.9130 1.00000
10 -11.8475 1.00000
11 -11.5702 1.00000
12 -11.3705 1.00000
13 -10.8718 1.00000
14 -10.8302 1.00000
15 -10.6690 1.00000
16 -10.4892 1.00000
17 -10.4224 1.00000
18 -10.2202 1.00000
19 -9.6555 1.00000
20 -8.2922 1.00000
21 -7.7541 1.00000
22 -7.5400 1.00000
23 -6.9000 1.00000
24 -6.8052 1.00000
25 -6.6895 1.00006
26 -6.6038 1.00054
27 -6.2392 0.99940
28 -1.6162 -0.00000
29 -0.5451 0.00000
30 -0.1776 0.00000
31 -0.1584 0.00000
32 0.0474 0.00000
33 0.1003 0.00000
34 0.1133 0.00000
35 0.2322 0.00000
36 0.2916 0.00000
37 0.3003 0.00000
38 0.3693 0.00000
39 0.4525 0.00000
40 0.4578 0.00000
41 0.4676 0.00000
42 0.4793 0.00000
43 0.5031 0.00000
44 0.5176 0.00000
45 0.5529 0.00000
46 0.5940 0.00000
47 0.6428 0.00000
48 0.6674 0.00000
49 0.6847 0.00000
50 0.7039 0.00000
51 0.7494 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
19.638 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
11.564 -5.960 -0.669 1.231 -0.100 0.287 -0.520 0.045
-5.960 3.260 0.489 -0.905 0.073 -0.194 0.351 -0.031
-0.669 0.489 5.202 0.600 0.009 -1.630 -0.307 -0.005
1.231 -0.905 0.600 5.402 0.251 -0.306 -1.688 -0.123
-0.100 0.073 0.009 0.251 5.549 -0.005 -0.123 -1.787
0.287 -0.194 -1.630 -0.306 -0.005 0.534 0.134 0.001
-0.520 0.351 -0.307 -1.688 -0.123 0.134 0.550 0.052
0.045 -0.031 -0.005 -0.123 -1.787 0.001 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 1136.82889 2166.82723 1316.14510 -46.84846 -214.10761 -228.61354
Hartree 1712.98640 2757.44095 2067.15346 -53.29273 -187.89946 -192.32232
E(xc) -215.73348 -215.41475 -215.60068 0.21793 -0.02065 0.02104
Local -3408.67070 -5491.80752 -3957.32543 99.25142 404.33163 419.67123
n-local -88.27445 -93.63202 -95.43533 -2.34497 -1.57963 -1.82211
augment 13.68344 15.28397 15.68086 0.59723 0.20960 0.41017
Kinetic 845.16418 857.06231 865.23510 2.29515 -0.89564 2.62195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0715819 -3.2956827 -3.2027705 -0.1244372 0.0382381 -0.0335823
in kB -0.4101016 -0.4400223 -0.4276172 -0.0166142 0.0051054 -0.0044837
external PRESSURE = -0.4259137 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.927E+01 -.338E+02 0.515E+02 0.928E+01 0.346E+02 -.536E+02 -.292E-01 -.877E+00 0.209E+01 -.202E-02 0.202E-03 0.124E-02
0.172E+02 -.391E+01 0.141E+03 -.178E+02 0.158E+01 -.139E+03 0.653E+00 0.238E+01 -.220E+01 -.371E-02 0.358E-02 -.879E-03
-.637E+02 -.183E+03 0.900E+02 0.639E+02 0.184E+03 -.901E+02 -.138E+00 -.398E+00 0.152E+00 -.408E-02 0.985E-03 -.142E-02
0.809E+02 0.214E+03 -.745E+02 -.826E+02 -.219E+03 0.783E+02 0.167E+01 0.508E+01 -.380E+01 0.348E-02 0.203E-02 0.195E-02
-.232E+03 0.717E+02 0.237E+02 0.237E+03 -.741E+02 -.261E+02 -.577E+01 0.235E+01 0.234E+01 0.180E-03 -.291E-02 0.236E-03
0.220E+03 -.959E+02 -.358E+02 -.227E+03 0.978E+02 0.351E+02 0.627E+01 -.194E+01 0.715E+00 -.321E-03 0.259E-02 0.820E-03
0.189E+02 0.189E+02 0.808E+02 -.206E+02 -.214E+02 -.856E+02 0.167E+01 0.246E+01 0.477E+01 -.441E-03 0.664E-03 0.171E-03
-.118E+02 -.491E+02 0.630E+02 0.123E+02 0.519E+02 -.679E+02 -.464E+00 -.279E+01 0.492E+01 -.574E-03 -.440E-04 0.321E-03
-.301E+02 -.622E+02 -.303E+02 0.318E+02 0.650E+02 0.349E+02 -.179E+01 -.281E+01 -.461E+01 -.589E-03 0.194E-03 0.142E-04
-.385E+02 0.722E+02 -.200E+02 0.430E+02 -.755E+02 0.211E+02 -.442E+01 0.326E+01 -.102E+01 -.210E-03 0.623E-03 0.173E-03
0.389E+02 0.190E+02 -.693E+02 -.409E+02 -.172E+02 0.742E+02 0.200E+01 -.181E+01 -.490E+01 0.565E-03 0.291E-03 0.184E-04
0.574E+02 0.633E+02 0.226E+02 -.614E+02 -.665E+02 -.251E+02 0.399E+01 0.311E+01 0.253E+01 0.979E-04 0.336E-03 0.169E-03
-.368E+02 0.755E+02 -.236E+00 0.368E+02 -.810E+02 0.274E+00 0.316E-01 0.553E+01 -.642E-01 0.159E-03 -.137E-03 0.463E-03
-.517E+02 -.814E+01 0.628E+02 0.525E+02 0.986E+01 -.679E+02 -.911E+00 -.173E+01 0.519E+01 -.515E-04 -.249E-03 -.202E-03
-.799E+02 -.123E+02 -.366E+02 0.842E+02 0.140E+02 0.398E+02 -.430E+01 -.177E+01 -.318E+01 0.269E-03 0.792E-05 0.325E-03
0.760E+02 0.345E+02 -.484E+01 -.794E+02 -.389E+02 0.445E+01 0.333E+01 0.441E+01 0.379E+00 -.260E-03 0.244E-03 0.320E-03
0.460E+02 -.481E+02 -.583E+02 -.476E+02 0.512E+02 0.627E+02 0.164E+01 -.309E+01 -.445E+01 0.210E-04 0.270E-03 -.125E-03
0.440E+02 -.534E+02 0.452E+02 -.446E+02 0.565E+02 -.498E+02 0.634E+00 -.311E+01 0.457E+01 -.168E-03 0.163E-03 0.105E-03
0.825E+02 0.144E+03 0.207E+03 -.862E+02 -.143E+03 -.241E+03 0.369E+01 -.102E+01 0.340E+02 0.111E-02 -.210E-02 0.297E-02
-.146E+03 -.348E+02 -.205E+03 0.141E+03 0.461E+02 0.238E+03 0.435E+01 -.112E+02 -.327E+02 -.282E-02 0.782E-03 -.154E-02
0.236E+02 -.119E+03 -.227E+03 -.471E+01 0.124E+03 0.257E+03 -.190E+02 -.529E+01 -.294E+02 -.509E-04 0.363E-02 0.235E-02
-----------------------------------------------------------------------------------------------
0.683E+01 0.925E+01 0.247E+02 0.142E-13 -.284E-13 0.568E-13 -.683E+01 -.928E+01 -.247E+02 -.941E-02 0.111E-01 0.748E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23868 10.44942 10.26710 -0.018644 -0.046492 0.002583
6.42028 11.40479 8.68126 0.016010 0.055727 0.040495
6.92079 12.64794 8.61147 0.010151 0.005630 0.038519
5.22175 7.94587 10.64920 0.005078 0.046140 -0.021123
8.85388 9.73767 10.53779 0.054316 -0.052926 -0.006592
3.95958 11.58739 11.19667 0.007923 -0.017601 0.016563
6.09550 10.92972 7.75025 -0.022119 -0.039196 -0.051080
7.01119 13.18820 7.66446 -0.000537 0.004003 -0.024264
7.26584 13.18811 9.49964 -0.011535 -0.024249 -0.002038
6.09639 7.30572 10.84826 0.009675 -0.013594 0.006260
4.82854 8.31194 11.61230 0.001645 0.008853 0.008683
4.44551 7.34261 10.15699 0.001762 -0.016797 -0.005143
8.84121 8.63226 10.54892 0.007300 0.071944 -0.026351
9.02368 10.08285 9.50166 -0.023736 -0.016540 0.040053
9.69382 10.08352 11.16025 -0.028587 -0.017996 -0.017130
3.30097 10.70379 11.11934 0.019637 0.037406 -0.013333
3.64169 12.18698 12.06188 0.004660 -0.007528 0.003230
3.84057 12.19932 10.28533 0.017645 -0.017217 0.001060
5.57196 9.01858 9.77194 0.004170 0.004373 0.029714
7.65176 10.26330 11.08960 0.004766 0.014353 -0.004003
5.31822 11.20536 11.40669 -0.059579 0.021705 -0.016102
-----------------------------------------------------------------------------------
total drift: -0.007887 -0.024099 0.006690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5461765142 eV
energy without entropy= -116.5582658598 energy(sigma->0) = -116.55020630
d Force = 0.3045618E-03[-0.547E-05, 0.615E-03] d Energy = 0.3192295E-03-0.147E-04
d Force =-0.1163635E+00[-0.868E-01,-0.146E+00] d Ewald =-0.1163386E+00-0.249E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 252( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2737336E-03 (-0.1332435E-01)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4826784 magnetization -0.0000003
free energy = -0.116546450468E+03 energy without entropy= -0.116558579025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 252( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1061794E-03 (-0.1828398E-03)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4827161 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
1.5610
free energy = -0.116546556648E+03 energy without entropy= -0.116558680233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 252( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9672119E-05 (-0.7033241E-05)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4827161 magnetization -0.0000000
free energy = -0.116546566320E+03 energy without entropy= -0.116558690485E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.8348 4 -59.5798 5 -59.5417
6 -59.5333 7 -41.8916 8 -42.0390 9 -42.0029 10 -41.8492
11 -41.8789 12 -41.8644 13 -41.7755 14 -41.7966 15 -41.7795
16 -41.7950 17 -41.8000 18 -41.7875 19 -80.3237 20 -80.2588
21 -80.2491
E-fermi : -6.0732 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 -25.4575 1.00000
2 -24.8021 1.00000
3 -24.7652 1.00000
4 -18.7776 1.00000
5 -17.1356 1.00000
6 -16.7110 1.00000
7 -16.4166 1.00000
8 -14.1561 1.00000
9 -12.9125 1.00000
10 -11.8493 1.00000
11 -11.5715 1.00000
12 -11.3692 1.00000
13 -10.8725 1.00000
14 -10.8308 1.00000
15 -10.6702 1.00000
16 -10.4896 1.00000
17 -10.4241 1.00000
18 -10.2209 1.00000
19 -9.6560 1.00000
20 -8.2890 1.00000
21 -7.7535 1.00000
22 -7.5407 1.00000
23 -6.9018 1.00000
24 -6.8043 1.00000
25 -6.6889 1.00006
26 -6.6025 1.00059
27 -6.2409 0.99935
28 -1.6104 -0.00000
29 -0.5452 0.00000
30 -0.1787 0.00000
31 -0.1571 0.00000
32 0.0466 0.00000
33 0.1010 0.00000
34 0.1124 0.00000
35 0.2317 0.00000
36 0.2918 0.00000
37 0.3005 0.00000
38 0.3704 0.00000
39 0.4541 0.00000
40 0.4587 0.00000
41 0.4666 0.00000
42 0.4792 0.00000
43 0.5036 0.00000
44 0.5176 0.00000
45 0.5502 0.00000
46 0.5940 0.00000
47 0.6416 0.00000
48 0.6688 0.00000
49 0.6847 0.00000
50 0.7062 0.00000
51 0.7470 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 -25.4575 1.00000
2 -24.8021 1.00000
3 -24.7652 1.00000
4 -18.7776 1.00000
5 -17.1356 1.00000
6 -16.7110 1.00000
7 -16.4166 1.00000
8 -14.1561 1.00000
9 -12.9125 1.00000
10 -11.8493 1.00000
11 -11.5715 1.00000
12 -11.3692 1.00000
13 -10.8725 1.00000
14 -10.8308 1.00000
15 -10.6702 1.00000
16 -10.4896 1.00000
17 -10.4241 1.00000
18 -10.2209 1.00000
19 -9.6560 1.00000
20 -8.2890 1.00000
21 -7.7535 1.00000
22 -7.5407 1.00000
23 -6.9018 1.00000
24 -6.8043 1.00000
25 -6.6889 1.00006
26 -6.6025 1.00059
27 -6.2409 0.99935
28 -1.6104 -0.00000
29 -0.5452 0.00000
30 -0.1787 0.00000
31 -0.1571 0.00000
32 0.0466 0.00000
33 0.1010 0.00000
34 0.1124 0.00000
35 0.2317 0.00000
36 0.2918 0.00000
37 0.3005 0.00000
38 0.3704 0.00000
39 0.4541 0.00000
40 0.4587 0.00000
41 0.4666 0.00000
42 0.4792 0.00000
43 0.5036 0.00000
44 0.5176 0.00000
45 0.5502 0.00000
46 0.5940 0.00000
47 0.6416 0.00000
48 0.6688 0.00000
49 0.6847 0.00000
50 0.7062 0.00000
51 0.7470 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 -0.007 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
11.563 -5.960 -0.673 1.230 -0.096 0.289 -0.519 0.043
-5.960 3.260 0.492 -0.905 0.070 -0.195 0.351 -0.030
-0.673 0.492 5.205 0.601 0.008 -1.631 -0.307 -0.005
1.230 -0.905 0.601 5.397 0.253 -0.307 -1.686 -0.124
-0.096 0.070 0.008 0.253 5.549 -0.005 -0.124 -1.787
0.289 -0.195 -1.631 -0.307 -0.005 0.535 0.134 0.001
-0.519 0.351 -0.307 -1.686 -0.124 0.134 0.549 0.053
0.043 -0.030 -0.005 -0.124 -1.787 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
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -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 1136.10069 2168.09469 1315.95140 -48.06660 -214.44799 -228.41038
Hartree 1712.41227 2758.22840 2067.23240 -54.33984 -188.17264 -192.32083
E(xc) -215.73433 -215.41381 -215.59975 0.21749 -0.02081 0.02183
Local -3407.39790 -5493.77262 -3957.27861 101.52154 404.94742 419.49900
n-local -88.27872 -93.61673 -95.43874 -2.35760 -1.57387 -1.81330
augment 13.68610 15.27908 15.68236 0.60063 0.20844 0.40855
Kinetic 845.20597 857.01153 865.22678 2.34548 -0.92291 2.58435
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0617769 -3.2453092 -3.2800108 -0.0788947 0.0176374 -0.0307715
in kB -0.4087925 -0.4332967 -0.4379299 -0.0105336 0.0023548 -0.0041085
external PRESSURE = -0.4266730 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.908E+01 -.338E+02 0.515E+02 0.912E+01 0.347E+02 -.536E+02 -.511E-01 -.854E+00 0.209E+01 -.149E-02 -.126E-02 0.245E-02
0.173E+02 -.375E+01 0.141E+03 -.180E+02 0.139E+01 -.139E+03 0.640E+00 0.235E+01 -.222E+01 0.345E-02 -.320E-02 0.282E-02
-.638E+02 -.184E+03 0.901E+02 0.640E+02 0.184E+03 -.903E+02 -.127E+00 -.384E+00 0.140E+00 0.443E-02 0.280E-02 0.278E-02
0.809E+02 0.214E+03 -.747E+02 -.825E+02 -.219E+03 0.785E+02 0.167E+01 0.508E+01 -.380E+01 -.917E-02 0.692E-04 -.545E-02
-.231E+03 0.719E+02 0.237E+02 0.237E+03 -.743E+02 -.260E+02 -.578E+01 0.237E+01 0.233E+01 0.339E-02 0.736E-02 0.239E-02
0.220E+03 -.959E+02 -.358E+02 -.227E+03 0.979E+02 0.351E+02 0.628E+01 -.194E+01 0.715E+00 0.141E-02 -.536E-02 0.597E-03
0.189E+02 0.189E+02 0.807E+02 -.206E+02 -.214E+02 -.854E+02 0.167E+01 0.245E+01 0.475E+01 0.106E-02 -.495E-03 0.684E-03
-.118E+02 -.491E+02 0.629E+02 0.123E+02 0.519E+02 -.679E+02 -.463E+00 -.279E+01 0.491E+01 0.535E-03 -.650E-04 0.141E-02
-.301E+02 -.622E+02 -.303E+02 0.319E+02 0.650E+02 0.349E+02 -.179E+01 -.280E+01 -.461E+01 0.855E-04 -.337E-03 0.108E-03
-.386E+02 0.722E+02 -.202E+02 0.430E+02 -.754E+02 0.212E+02 -.442E+01 0.325E+01 -.103E+01 -.187E-02 -.116E-02 -.179E-02
0.390E+02 0.190E+02 -.693E+02 -.410E+02 -.172E+02 0.742E+02 0.200E+01 -.181E+01 -.490E+01 -.153E-02 0.838E-05 -.802E-03
0.572E+02 0.635E+02 0.226E+02 -.612E+02 -.666E+02 -.251E+02 0.398E+01 0.312E+01 0.253E+01 -.167E-02 0.188E-02 -.409E-03
-.367E+02 0.755E+02 0.304E-01 0.366E+02 -.810E+02 -.140E-01 0.486E-01 0.553E+01 -.415E-01 0.224E-02 0.523E-03 0.229E-02
-.518E+02 -.833E+01 0.627E+02 0.527E+02 0.101E+02 -.678E+02 -.921E+00 -.175E+01 0.518E+01 -.126E-03 0.132E-03 0.612E-03
-.799E+02 -.120E+02 -.368E+02 0.842E+02 0.137E+02 0.400E+02 -.430E+01 -.175E+01 -.320E+01 0.327E-03 0.307E-02 -.117E-02
0.761E+02 0.345E+02 -.460E+01 -.794E+02 -.389E+02 0.419E+01 0.333E+01 0.441E+01 0.399E+00 0.377E-03 -.129E-02 0.157E-02
0.460E+02 -.480E+02 -.584E+02 -.477E+02 0.510E+02 0.629E+02 0.164E+01 -.307E+01 -.446E+01 0.411E-03 0.264E-03 -.825E-04
0.439E+02 -.536E+02 0.451E+02 -.445E+02 0.567E+02 -.496E+02 0.629E+00 -.312E+01 0.456E+01 -.676E-04 -.225E-02 -.984E-03
0.826E+02 0.144E+03 0.207E+03 -.863E+02 -.143E+03 -.241E+03 0.370E+01 -.100E+01 0.341E+02 -.689E-02 0.581E-02 -.302E-02
-.146E+03 -.352E+02 -.205E+03 0.142E+03 0.465E+02 0.238E+03 0.430E+01 -.113E+02 -.327E+02 0.390E-02 -.979E-02 0.950E-02
0.235E+02 -.119E+03 -.227E+03 -.456E+01 0.124E+03 0.257E+03 -.190E+02 -.530E+01 -.294E+02 0.931E-02 -.130E-01 0.224E-02
-----------------------------------------------------------------------------------------------
0.693E+01 0.931E+01 0.247E+02 0.426E-13 0.142E-13 0.000E+00 -.694E+01 -.932E+01 -.247E+02 0.811E-02 -.163E-01 0.157E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23813 10.44948 10.26704 -0.019083 -0.028768 -0.004945
6.41931 11.40567 8.68113 -0.017915 -0.013353 0.011852
6.91982 12.64783 8.61113 0.030102 0.058610 0.011131
5.22398 7.94642 10.65022 0.009114 0.022364 -0.007449
8.85326 9.73565 10.53749 0.034109 -0.032949 -0.017842
3.95952 11.58833 11.19660 0.001025 0.002204 0.014409
6.09304 10.92975 7.74947 -0.007444 -0.019555 -0.015725
7.01037 13.18829 7.66323 -0.003083 -0.007518 0.000945
7.26519 13.18784 9.49927 -0.009935 -0.021953 -0.003286
6.10017 7.30818 10.85129 -0.003365 -0.006202 0.003730
4.82928 8.31317 11.61262 0.001236 0.004876 0.005203
4.44948 7.34059 10.15806 0.004089 -0.015260 -0.001569
8.83700 8.63071 10.54415 0.005681 0.060283 -0.023283
9.02550 10.08431 9.50272 -0.022232 -0.018686 0.044768
9.69269 10.07681 11.16264 -0.021516 -0.015305 -0.012111
3.30114 10.70526 11.11546 0.013516 0.029852 -0.013276
3.64095 12.18495 12.06374 0.002629 -0.009189 -0.000380
3.84131 12.20373 10.28721 0.016676 -0.020851 0.006193
5.57260 9.01819 9.77228 0.003565 0.018292 0.018092
7.65140 10.26390 11.08875 0.023850 0.005727 0.003018
5.31768 11.20629 11.40649 -0.041021 0.007382 -0.019474
-----------------------------------------------------------------------------------
total drift: -0.004293 -0.023456 0.010366
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5465663200 eV
energy without entropy= -116.5586904845 energy(sigma->0) = -116.55060771
d Force = 0.3922500E-03[ 0.275E-03, 0.509E-03] d Energy = 0.3898058E-03 0.244E-05
d Force =-0.3455477E+00[-0.340E+00,-0.351E+00] d Ewald =-0.3455481E+00 0.399E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000390 1 .order -0.000392 -0.000509 -0.000275
(g-gl).g = 0.153E-02 g.g = 0.207E-02 gl.gl = 0.209E-02
g(Force) = 0.207E-02 g(Stress)= 0.000E+00 ortho =-0.130E-04
gamma = 0.72984
trial = 0.24760
opt step = 0.53874 (harmonic = 0.53874) maximal distance =0.00959752
next E = -116.546731 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3548758E-04 (-0.1825350E-01)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4827925 magnetization 0.0000002
free energy = -0.116546592135E+03 energy without entropy= -0.116558768692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1392531E-03 (-0.2439131E-03)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4828514 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
1.5843
free energy = -0.116546731389E+03 energy without entropy= -0.116558901613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1446460E-04 (-0.9253430E-05)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4828381 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7343
0.9591 2.5094
free energy = -0.116546745853E+03 energy without entropy= -0.116558915993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1140580E-04 (-0.3281921E-05)
number of electron 53.9999980 magnetization 0.0000000
augmentation part 2.4829007 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
2.4708 0.8860 0.8860
free energy = -0.116546757259E+03 energy without entropy= -0.116558928867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1084804E-06 (-0.4495985E-06)
number of electron 53.9999980 magnetization 0.0000000
augmentation part 2.4829007 magnetization -0.0000003
free energy = -0.116546757150E+03 energy without entropy= -0.116558928188E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7818 2 -58.4161 3 -58.8330 4 -59.5816 5 -59.5441
6 -59.5322 7 -41.8763 8 -42.0283 9 -42.0021 10 -41.8420
11 -41.8771 12 -41.8657 13 -41.7819 14 -41.7964 15 -41.7880
16 -41.7983 17 -41.7969 18 -41.7819 19 -80.3292 20 -80.2588
21 -80.2505
E-fermi : -6.0760 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 -25.4614 1.00000
2 -24.8070 1.00000
3 -24.7682 1.00000
4 -18.7791 1.00000
5 -17.1367 1.00000
6 -16.7104 1.00000
7 -16.4181 1.00000
8 -14.1485 1.00000
9 -12.9123 1.00000
10 -11.8521 1.00000
11 -11.5734 1.00000
12 -11.3679 1.00000
13 -10.8735 1.00000
14 -10.8325 1.00000
15 -10.6721 1.00000
16 -10.4910 1.00000
17 -10.4262 1.00000
18 -10.2222 1.00000
19 -9.6565 1.00000
20 -8.2857 1.00000
21 -7.7540 1.00000
22 -7.5421 1.00000
23 -6.9037 1.00000
24 -6.8043 1.00000
25 -6.6891 1.00006
26 -6.6013 1.00065
27 -6.2437 0.99929
28 -1.6035 -0.00000
29 -0.5456 0.00000
30 -0.1799 0.00000
31 -0.1537 0.00000
32 0.0461 0.00000
33 0.1027 0.00000
34 0.1110 0.00000
35 0.2325 0.00000
36 0.2922 0.00000
37 0.2990 0.00000
38 0.3723 0.00000
39 0.4581 0.00000
40 0.4613 0.00000
41 0.4656 0.00000
42 0.4781 0.00000
43 0.5042 0.00000
44 0.5167 0.00000
45 0.5468 0.00000
46 0.5934 0.00000
47 0.6419 0.00000
48 0.6698 0.00000
49 0.6848 0.00000
50 0.7090 0.00000
51 0.7434 0.00000
52 0.7981 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4614 1.00000
2 -24.8070 1.00000
3 -24.7682 1.00000
4 -18.7792 1.00000
5 -17.1367 1.00000
6 -16.7104 1.00000
7 -16.4181 1.00000
8 -14.1485 1.00000
9 -12.9123 1.00000
10 -11.8521 1.00000
11 -11.5734 1.00000
12 -11.3679 1.00000
13 -10.8735 1.00000
14 -10.8325 1.00000
15 -10.6721 1.00000
16 -10.4910 1.00000
17 -10.4262 1.00000
18 -10.2222 1.00000
19 -9.6565 1.00000
20 -8.2857 1.00000
21 -7.7540 1.00000
22 -7.5421 1.00000
23 -6.9037 1.00000
24 -6.8043 1.00000
25 -6.6891 1.00006
26 -6.6013 1.00065
27 -6.2437 0.99929
28 -1.6035 -0.00000
29 -0.5456 0.00000
30 -0.1799 0.00000
31 -0.1537 0.00000
32 0.0461 0.00000
33 0.1027 0.00000
34 0.1109 0.00000
35 0.2325 0.00000
36 0.2922 0.00000
37 0.2990 0.00000
38 0.3723 0.00000
39 0.4581 0.00000
40 0.4613 0.00000
41 0.4656 0.00000
42 0.4781 0.00000
43 0.5042 0.00000
44 0.5168 0.00000
45 0.5468 0.00000
46 0.5934 0.00000
47 0.6419 0.00000
48 0.6699 0.00000
49 0.6848 0.00000
50 0.7090 0.00000
51 0.7435 0.00000
52 0.7981 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
11.564 -5.961 -0.678 1.231 -0.088 0.290 -0.519 0.040
-5.961 3.261 0.494 -0.905 0.066 -0.196 0.351 -0.028
-0.678 0.494 5.210 0.603 0.008 -1.633 -0.308 -0.005
1.231 -0.905 0.603 5.391 0.257 -0.307 -1.684 -0.126
-0.088 0.066 0.008 0.257 5.551 -0.005 -0.126 -1.788
0.290 -0.196 -1.633 -0.307 -0.005 0.535 0.134 0.001
-0.519 0.351 -0.308 -1.684 -0.126 0.134 0.548 0.053
0.040 -0.028 -0.005 -0.126 -1.788 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
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 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 1135.23612 2169.57949 1315.72351 -49.49696 -214.84949 -228.16906
Hartree 1711.77395 2759.14503 2067.31964 -55.53941 -188.47854 -192.31986
E(xc) -215.73433 -215.41203 -215.59797 0.21703 -0.02107 0.02267
Local -3405.93126 -5496.05750 -3957.21562 104.16062 405.65405 419.29981
n-local -88.27889 -93.59737 -95.43821 -2.36931 -1.56645 -1.80405
augment 13.68994 15.27454 15.68497 0.60486 0.20702 0.40679
Kinetic 845.25181 856.96375 865.22018 2.40065 -0.96255 2.54042
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0485062 -3.1599448 -3.3593624 -0.0225250 -0.0170273 -0.0232757
in kB -0.4070206 -0.4218993 -0.4485245 -0.0030074 -0.0022734 -0.0031077
external PRESSURE = -0.4258148 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.887E+01 -.339E+02 0.515E+02 0.892E+01 0.348E+02 -.536E+02 -.737E-01 -.830E+00 0.208E+01 -.126E-03 -.190E-02 0.444E-03
0.175E+02 -.358E+01 0.141E+03 -.182E+02 0.117E+01 -.139E+03 0.617E+00 0.231E+01 -.224E+01 -.250E-02 0.162E-02 0.209E-02
-.639E+02 -.184E+03 0.903E+02 0.641E+02 0.184E+03 -.904E+02 -.123E+00 -.368E+00 0.129E+00 -.351E-02 -.167E-02 0.125E-02
0.808E+02 0.215E+03 -.750E+02 -.824E+02 -.220E+03 0.788E+02 0.167E+01 0.507E+01 -.381E+01 0.461E-02 0.216E-02 0.914E-03
-.231E+03 0.721E+02 0.236E+02 0.237E+03 -.745E+02 -.259E+02 -.578E+01 0.239E+01 0.232E+01 0.372E-03 -.508E-02 -.274E-03
0.221E+03 -.960E+02 -.357E+02 -.227E+03 0.979E+02 0.350E+02 0.628E+01 -.193E+01 0.715E+00 0.848E-03 0.577E-03 0.364E-03
0.190E+02 0.189E+02 0.806E+02 -.207E+02 -.213E+02 -.853E+02 0.167E+01 0.244E+01 0.472E+01 -.413E-03 -.368E-04 0.175E-03
-.118E+02 -.490E+02 0.629E+02 0.123E+02 0.518E+02 -.678E+02 -.462E+00 -.278E+01 0.490E+01 -.399E-03 -.650E-04 -.198E-04
-.301E+02 -.622E+02 -.303E+02 0.319E+02 0.650E+02 0.349E+02 -.179E+01 -.280E+01 -.461E+01 -.395E-03 -.212E-03 0.305E-03
-.387E+02 0.720E+02 -.203E+02 0.431E+02 -.753E+02 0.214E+02 -.442E+01 0.323E+01 -.104E+01 0.515E-03 0.455E-03 0.980E-04
0.390E+02 0.190E+02 -.693E+02 -.410E+02 -.172E+02 0.742E+02 0.201E+01 -.181E+01 -.489E+01 0.756E-03 0.223E-03 0.160E-03
0.571E+02 0.636E+02 0.225E+02 -.610E+02 -.668E+02 -.251E+02 0.397E+01 0.313E+01 0.253E+01 0.224E-03 0.469E-04 -.133E-03
-.365E+02 0.756E+02 0.348E+00 0.364E+02 -.811E+02 -.354E+00 0.697E-01 0.554E+01 -.137E-01 0.189E-04 0.164E-04 0.153E-03
-.519E+02 -.855E+01 0.625E+02 0.528E+02 0.103E+02 -.676E+02 -.933E+00 -.177E+01 0.517E+01 -.510E-04 -.855E-03 0.178E-03
-.799E+02 -.116E+02 -.370E+02 0.842E+02 0.134E+02 0.402E+02 -.430E+01 -.172E+01 -.322E+01 0.372E-04 -.619E-03 0.716E-04
0.761E+02 0.345E+02 -.432E+01 -.794E+02 -.389E+02 0.389E+01 0.334E+01 0.441E+01 0.422E+00 0.210E-03 0.871E-04 0.112E-03
0.461E+02 -.477E+02 -.585E+02 -.477E+02 0.508E+02 0.630E+02 0.164E+01 -.305E+01 -.447E+01 0.224E-03 -.643E-04 -.156E-03
0.438E+02 -.538E+02 0.449E+02 -.444E+02 0.569E+02 -.494E+02 0.623E+00 -.314E+01 0.454E+01 0.107E-03 -.207E-03 0.209E-03
0.828E+02 0.144E+03 0.207E+03 -.865E+02 -.143E+03 -.241E+03 0.370E+01 -.980E+00 0.341E+02 0.379E-02 -.241E-02 0.273E-02
-.146E+03 -.357E+02 -.205E+03 0.142E+03 0.470E+02 0.237E+03 0.423E+01 -.114E+02 -.326E+02 -.200E-02 -.162E-02 -.177E-02
0.234E+02 -.119E+03 -.227E+03 -.440E+01 0.124E+03 0.257E+03 -.190E+02 -.532E+01 -.294E+02 -.220E-02 0.239E-02 0.617E-03
-----------------------------------------------------------------------------------------------
0.707E+01 0.935E+01 0.247E+02 -.284E-13 0.853E-13 -.171E-12 -.708E+01 -.936E+01 -.247E+02 0.117E-03 -.717E-02 0.752E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23749 10.44956 10.26697 -0.020909 -0.006912 -0.013594
6.41817 11.40670 8.68098 -0.058866 -0.096371 -0.021942
6.91867 12.64769 8.61073 0.053417 0.123506 -0.020124
5.22659 7.94708 10.65143 0.010831 -0.004640 0.007748
8.85253 9.73328 10.53714 0.012448 -0.005959 -0.030352
3.95944 11.58943 11.19652 -0.006211 0.022325 0.010836
6.09015 10.92978 7.74854 0.010160 0.003783 0.026245
7.00940 13.18840 7.66179 -0.005890 -0.021373 0.031874
7.26443 13.18752 9.49885 -0.008185 -0.019944 -0.005293
6.10461 7.31108 10.85485 -0.017546 0.001376 0.001549
4.83016 8.31462 11.61300 0.000445 0.000422 0.001969
4.45415 7.33822 10.15931 0.009124 -0.011903 0.004286
8.83206 8.62888 10.53853 0.003676 0.045655 -0.019599
9.02763 10.08603 9.50397 -0.019892 -0.021370 0.053058
9.69135 10.06891 11.16545 -0.014918 -0.012706 -0.006885
3.30134 10.70698 11.11089 0.007435 0.021581 -0.013079
3.64007 12.18256 12.06593 0.000206 -0.011000 -0.003551
3.84218 12.20892 10.28942 0.016010 -0.025014 0.012559
5.57336 9.01773 9.77269 0.004091 0.033171 0.003701
7.65097 10.26460 11.08776 0.044981 -0.004799 0.005212
5.31704 11.20737 11.40625 -0.020407 -0.009829 -0.024617
-----------------------------------------------------------------------------------
total drift: -0.006875 -0.024905 0.004538
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5467571505 eV
energy without entropy= -116.5589281878 energy(sigma->0) = -116.55081416
d Force = 0.1682199E-03[ 0.128E-04, 0.324E-03] d Energy = 0.1908304E-03-0.226E-04
d Force =-0.3923181E+00[-0.385E+00,-0.400E+00] d Ewald =-0.3923185E+00 0.389E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2749141E-03 (-0.1747625E-01)
number of electron 53.9999980 magnetization 0.0000000
augmentation part 2.4830496 magnetization -0.0000002
free energy = -0.116547032173E+03 energy without entropy= -0.116559218426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1386645E-03 (-0.2486249E-03)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4829131 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
1.4809
free energy = -0.116547170838E+03 energy without entropy= -0.116559351816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4632298E-06 (-0.1356154E-04)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4830324 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6735
0.9363 2.4107
free energy = -0.116547171301E+03 energy without entropy= -0.116559355359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1454683E-04 (-0.4579447E-05)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4830729 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
2.3674 1.0892 1.0892
free energy = -0.116547185848E+03 energy without entropy= -0.116559369890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4517387E-06 (-0.1554169E-05)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4830729 magnetization 0.0000001
free energy = -0.116547186299E+03 energy without entropy= -0.116559368582E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7818 2 -58.4174 3 -58.8336 4 -59.5842 5 -59.5415
6 -59.5306 7 -41.8736 8 -42.0336 9 -42.0109 10 -41.8417
11 -41.8770 12 -41.8644 13 -41.7930 14 -41.8023 15 -41.7922
16 -41.8003 17 -41.7982 18 -41.7801 19 -80.3355 20 -80.2536
21 -80.2512
E-fermi : -6.0764 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 -25.4638 1.00000
2 -24.8106 1.00000
3 -24.7692 1.00000
4 -18.7690 1.00000
5 -17.1380 1.00000
6 -16.7118 1.00000
7 -16.4204 1.00000
8 -14.1511 1.00000
9 -12.9129 1.00000
10 -11.8544 1.00000
11 -11.5756 1.00000
12 -11.3678 1.00000
13 -10.8753 1.00000
14 -10.8332 1.00000
15 -10.6742 1.00000
16 -10.4933 1.00000
17 -10.4287 1.00000
18 -10.2231 1.00000
19 -9.6521 1.00000
20 -8.2900 1.00000
21 -7.7564 1.00000
22 -7.5430 1.00000
23 -6.8973 1.00000
24 -6.8048 1.00000
25 -6.6881 1.00007
26 -6.6009 1.00066
27 -6.2441 0.99927
28 -1.6108 -0.00000
29 -0.5470 0.00000
30 -0.1799 0.00000
31 -0.1550 0.00000
32 0.0449 0.00000
33 0.1045 0.00000
34 0.1085 0.00000
35 0.2355 0.00000
36 0.2923 0.00000
37 0.2998 0.00000
38 0.3717 0.00000
39 0.4584 0.00000
40 0.4617 0.00000
41 0.4646 0.00000
42 0.4775 0.00000
43 0.5046 0.00000
44 0.5148 0.00000
45 0.5485 0.00000
46 0.5922 0.00000
47 0.6450 0.00000
48 0.6710 0.00000
49 0.6904 0.00000
50 0.7093 0.00000
51 0.7440 0.00000
52 0.7967 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4638 1.00000
2 -24.8106 1.00000
3 -24.7692 1.00000
4 -18.7690 1.00000
5 -17.1380 1.00000
6 -16.7118 1.00000
7 -16.4204 1.00000
8 -14.1511 1.00000
9 -12.9129 1.00000
10 -11.8544 1.00000
11 -11.5756 1.00000
12 -11.3678 1.00000
13 -10.8753 1.00000
14 -10.8332 1.00000
15 -10.6742 1.00000
16 -10.4933 1.00000
17 -10.4287 1.00000
18 -10.2231 1.00000
19 -9.6521 1.00000
20 -8.2900 1.00000
21 -7.7564 1.00000
22 -7.5430 1.00000
23 -6.8973 1.00000
24 -6.8048 1.00000
25 -6.6881 1.00007
26 -6.6009 1.00066
27 -6.2441 0.99927
28 -1.6107 -0.00000
29 -0.5470 0.00000
30 -0.1799 0.00000
31 -0.1550 0.00000
32 0.0449 0.00000
33 0.1045 0.00000
34 0.1085 0.00000
35 0.2355 0.00000
36 0.2923 0.00000
37 0.2998 0.00000
38 0.3717 0.00000
39 0.4584 0.00000
40 0.4617 0.00000
41 0.4646 0.00000
42 0.4775 0.00000
43 0.5046 0.00000
44 0.5148 0.00000
45 0.5485 0.00000
46 0.5922 0.00000
47 0.6450 0.00000
48 0.6710 0.00000
49 0.6904 0.00000
50 0.7093 0.00000
51 0.7440 0.00000
52 0.7966 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.686 1.222 -0.093 0.294 -0.516 0.042
-5.962 3.261 0.499 -0.900 0.069 -0.198 0.349 -0.029
-0.686 0.499 5.220 0.606 0.011 -1.636 -0.309 -0.006
1.222 -0.900 0.606 5.387 0.256 -0.308 -1.683 -0.125
-0.093 0.069 0.011 0.256 5.547 -0.006 -0.125 -1.787
0.294 -0.198 -1.636 -0.308 -0.006 0.537 0.135 0.002
-0.516 0.349 -0.309 -1.683 -0.125 0.135 0.548 0.053
0.042 -0.029 -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 1134.28825 2170.60345 1315.85863 -51.12430 -215.02952 -228.03727
Hartree 1711.18385 2759.93448 2067.30993 -56.75743 -188.71289 -192.33997
E(xc) -215.73820 -215.41616 -215.60021 0.21549 -0.02104 0.02363
Local -3404.44586 -5497.88275 -3957.27118 106.93263 406.09088 419.22121
n-local -88.30248 -93.58584 -95.46220 -2.38110 -1.55962 -1.80700
augment 13.69604 15.27179 15.68740 0.60986 0.20537 0.40603
Kinetic 845.32372 856.93624 865.21621 2.47367 -1.00401 2.51079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0505371 -3.1946645 -3.3172789 -0.0311848 -0.0308347 -0.0225764
in kB -0.4072918 -0.4265349 -0.4429058 -0.0041636 -0.0041169 -0.0030143
external PRESSURE = -0.4255775 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.884E+01 -.341E+02 0.514E+02 0.890E+01 0.349E+02 -.535E+02 -.541E-01 -.789E+00 0.212E+01 0.707E-03 -.129E-02 0.164E-02
0.175E+02 -.385E+01 0.141E+03 -.182E+02 0.151E+01 -.139E+03 0.628E+00 0.234E+01 -.225E+01 -.199E-02 -.152E-02 0.617E-03
-.638E+02 -.183E+03 0.903E+02 0.640E+02 0.184E+03 -.904E+02 -.147E+00 -.422E+00 0.125E+00 -.614E-03 0.141E-02 0.106E-03
0.807E+02 0.215E+03 -.752E+02 -.823E+02 -.220E+03 0.791E+02 0.167E+01 0.507E+01 -.382E+01 0.184E-02 -.450E-03 0.163E-02
-.231E+03 0.723E+02 0.235E+02 0.237E+03 -.747E+02 -.259E+02 -.579E+01 0.241E+01 0.232E+01 -.192E-02 -.161E-02 0.122E-02
0.221E+03 -.961E+02 -.358E+02 -.227E+03 0.981E+02 0.351E+02 0.628E+01 -.194E+01 0.709E+00 0.688E-03 -.419E-03 0.574E-03
0.191E+02 0.188E+02 0.805E+02 -.207E+02 -.213E+02 -.852E+02 0.168E+01 0.244E+01 0.472E+01 -.253E-03 -.308E-03 -.462E-04
-.118E+02 -.490E+02 0.630E+02 0.122E+02 0.517E+02 -.679E+02 -.459E+00 -.277E+01 0.491E+01 -.718E-04 0.167E-03 -.821E-04
-.301E+02 -.622E+02 -.304E+02 0.319E+02 0.649E+02 0.350E+02 -.180E+01 -.280E+01 -.463E+01 -.582E-04 0.118E-03 0.207E-03
-.387E+02 0.719E+02 -.205E+02 0.431E+02 -.752E+02 0.215E+02 -.442E+01 0.322E+01 -.105E+01 0.112E-03 -.900E-05 0.101E-03
0.391E+02 0.189E+02 -.693E+02 -.411E+02 -.171E+02 0.741E+02 0.202E+01 -.181E+01 -.488E+01 0.339E-03 -.468E-04 0.184E-03
0.569E+02 0.638E+02 0.225E+02 -.609E+02 -.669E+02 -.250E+02 0.395E+01 0.315E+01 0.252E+01 -.157E-04 -.131E-03 -.110E-04
-.363E+02 0.757E+02 0.647E+00 0.363E+02 -.812E+02 -.676E+00 0.901E-01 0.556E+01 0.110E-01 -.116E-03 0.256E-03 0.353E-03
-.520E+02 -.878E+01 0.625E+02 0.530E+02 0.106E+02 -.676E+02 -.946E+00 -.179E+01 0.517E+01 -.241E-03 -.489E-03 0.455E-03
-.799E+02 -.113E+02 -.372E+02 0.842E+02 0.130E+02 0.404E+02 -.431E+01 -.170E+01 -.325E+01 -.369E-03 -.168E-03 0.115E-04
0.761E+02 0.345E+02 -.405E+01 -.795E+02 -.389E+02 0.359E+01 0.334E+01 0.441E+01 0.446E+00 0.250E-03 -.802E-04 0.193E-03
0.461E+02 -.476E+02 -.587E+02 -.478E+02 0.506E+02 0.632E+02 0.165E+01 -.304E+01 -.448E+01 0.232E-03 -.159E-03 -.831E-04
0.437E+02 -.540E+02 0.448E+02 -.443E+02 0.571E+02 -.493E+02 0.616E+00 -.316E+01 0.453E+01 0.520E-04 -.374E-03 0.206E-03
0.829E+02 0.144E+03 0.207E+03 -.867E+02 -.143E+03 -.241E+03 0.372E+01 -.952E+00 0.341E+02 0.158E-02 -.449E-03 0.216E-02
-.146E+03 -.362E+02 -.205E+03 0.142E+03 0.476E+02 0.237E+03 0.417E+01 -.115E+02 -.326E+02 0.945E-03 -.131E-02 0.141E-02
0.232E+02 -.119E+03 -.227E+03 -.420E+01 0.124E+03 0.256E+03 -.190E+02 -.533E+01 -.294E+02 -.948E-03 -.418E-03 0.602E-03
-----------------------------------------------------------------------------------------------
0.713E+01 0.937E+01 0.246E+02 -.142E-13 -.284E-13 -.114E-12 -.714E+01 -.939E+01 -.246E+02 0.153E-03 -.728E-02 0.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23664 10.44955 10.26674 -0.001849 0.019257 -0.005944
6.41638 11.40650 8.68058 -0.022530 -0.004131 -0.031566
6.91824 12.64906 8.61010 -0.001681 -0.006300 -0.024135
5.22917 7.94763 10.65265 0.006602 -0.019698 0.015254
8.85200 9.73098 10.53644 -0.012094 0.019754 -0.016667
3.95929 11.59074 11.19657 -0.010246 0.028645 0.001935
6.08756 10.92986 7.74799 0.014393 0.009145 0.032558
7.00842 13.18825 7.66083 -0.002510 -0.008817 0.024367
7.26362 13.18698 9.49838 0.003421 -0.000633 0.012329
6.10857 7.31381 10.85821 -0.022003 0.005698 0.000221
4.83098 8.31598 11.61337 0.000698 -0.003991 -0.001610
4.45865 7.33585 10.16053 0.014617 -0.006239 0.009370
8.82746 8.62771 10.53302 0.002436 0.013961 -0.017164
9.02940 10.08739 9.50579 -0.011193 -0.014090 0.030929
9.68992 10.06135 11.16800 -0.002918 -0.010806 -0.002516
3.30162 10.70886 11.10644 -0.001289 0.012906 -0.011940
3.63925 12.18019 12.06794 -0.004285 -0.006037 0.001184
3.84319 12.21349 10.29165 0.012767 -0.020536 0.011688
5.57412 9.01770 9.77311 -0.002745 0.021867 -0.005795
7.65112 10.26520 11.08690 0.035542 -0.007349 0.000847
5.31620 11.20828 11.40574 0.004867 -0.022608 -0.023345
-----------------------------------------------------------------------------------
total drift: -0.010652 -0.026488 -0.000655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5471862994 eV
energy without entropy= -116.5593685825 energy(sigma->0) = -116.55124706
d Force = 0.4231785E-03[ 0.223E-03, 0.624E-03] d Energy = 0.4291489E-03-0.597E-05
d Force =-0.2111992E+00[-0.204E+00,-0.218E+00] d Ewald =-0.2112026E+00 0.345E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000429 1 .order -0.000423 -0.000624 -0.000223
(g-gl).g = 0.225E-02 g.g = 0.244E-02 gl.gl = 0.207E-02
g(Force) = 0.244E-02 g(Stress)= 0.000E+00 ortho = 0.440E-04
gamma = 1.08897
trial = 0.25102
opt step = 0.39027 (harmonic = 0.39027) maximal distance =0.00710007
next E = -116.547242 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 255( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1419256E-04 (-0.5367089E-02)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4831091 magnetization 0.0000003
free energy = -0.116547200040E+03 energy without entropy= -0.116559391788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 255( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4196382E-04 (-0.7569778E-04)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4830338 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
1.5105
free energy = -0.116547242004E+03 energy without entropy= -0.116559431204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 255( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1497275E-05 (-0.4295701E-05)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4830338 magnetization -0.0000000
free energy = -0.116547243501E+03 energy without entropy= -0.116559434093E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4193 3 -58.8344 4 -59.5856 5 -59.5392
6 -59.5298 7 -41.8731 8 -42.0372 9 -42.0156 10 -41.8427
11 -41.8771 12 -41.8617 13 -41.8000 14 -41.8051 15 -41.7933
16 -41.8009 17 -41.7996 18 -41.7799 19 -80.3366 20 -80.2538
21 -80.2513
E-fermi : -6.0768 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 -25.4651 1.00000
2 -24.8125 1.00000
3 -24.7697 1.00000
4 -18.7636 1.00000
5 -17.1386 1.00000
6 -16.7122 1.00000
7 -16.4216 1.00000
8 -14.1530 1.00000
9 -12.9135 1.00000
10 -11.8554 1.00000
11 -11.5770 1.00000
12 -11.3681 1.00000
13 -10.8761 1.00000
14 -10.8334 1.00000
15 -10.6753 1.00000
16 -10.4944 1.00000
17 -10.4300 1.00000
18 -10.2236 1.00000
19 -9.6498 1.00000
20 -8.2926 1.00000
21 -7.7574 1.00000
22 -7.5435 1.00000
23 -6.8942 1.00000
24 -6.8051 1.00000
25 -6.6877 1.00007
26 -6.6007 1.00067
27 -6.2445 0.99926
28 -1.6152 -0.00000
29 -0.5474 0.00000
30 -0.1794 0.00000
31 -0.1557 0.00000
32 0.0446 0.00000
33 0.1049 0.00000
34 0.1078 0.00000
35 0.2361 0.00000
36 0.2923 0.00000
37 0.3001 0.00000
38 0.3714 0.00000
39 0.4583 0.00000
40 0.4617 0.00000
41 0.4641 0.00000
42 0.4775 0.00000
43 0.5048 0.00000
44 0.5146 0.00000
45 0.5494 0.00000
46 0.5917 0.00000
47 0.6454 0.00000
48 0.6706 0.00000
49 0.6919 0.00000
50 0.7088 0.00000
51 0.7449 0.00000
52 0.7957 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 -24.8125 1.00000
3 -24.7697 1.00000
4 -18.7636 1.00000
5 -17.1386 1.00000
6 -16.7122 1.00000
7 -16.4216 1.00000
8 -14.1530 1.00000
9 -12.9135 1.00000
10 -11.8554 1.00000
11 -11.5770 1.00000
12 -11.3681 1.00000
13 -10.8761 1.00000
14 -10.8334 1.00000
15 -10.6753 1.00000
16 -10.4944 1.00000
17 -10.4300 1.00000
18 -10.2236 1.00000
19 -9.6498 1.00000
20 -8.2926 1.00000
21 -7.7574 1.00000
22 -7.5435 1.00000
23 -6.8942 1.00000
24 -6.8051 1.00000
25 -6.6877 1.00007
26 -6.6007 1.00067
27 -6.2445 0.99926
28 -1.6152 -0.00000
29 -0.5474 0.00000
30 -0.1794 0.00000
31 -0.1557 0.00000
32 0.0446 0.00000
33 0.1049 0.00000
34 0.1078 0.00000
35 0.2361 0.00000
36 0.2923 0.00000
37 0.3001 0.00000
38 0.3714 0.00000
39 0.4583 0.00000
40 0.4617 0.00000
41 0.4641 0.00000
42 0.4775 0.00000
43 0.5048 0.00000
44 0.5145 0.00000
45 0.5494 0.00000
46 0.5917 0.00000
47 0.6454 0.00000
48 0.6706 0.00000
49 0.6919 0.00000
50 0.7088 0.00000
51 0.7449 0.00000
52 0.7957 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 15.163 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 -0.007 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 15.163 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 -5.962 -0.690 1.216 -0.096 0.295 -0.514 0.043
-5.962 3.261 0.501 -0.897 0.070 -0.199 0.348 -0.030
-0.690 0.501 5.225 0.607 0.012 -1.638 -0.309 -0.007
1.216 -0.897 0.607 5.385 0.255 -0.309 -1.682 -0.125
-0.096 0.070 0.012 0.255 5.545 -0.007 -0.125 -1.786
0.295 -0.199 -1.638 -0.309 -0.007 0.538 0.135 0.002
-0.514 0.348 -0.309 -1.682 -0.125 0.135 0.547 0.053
0.043 -0.030 -0.007 -0.125 -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 1133.75878 2171.16973 1315.93313 -52.02637 -215.13029 -227.96308
Hartree 1710.85582 2760.36973 2067.31301 -57.44209 -188.84609 -192.34762
E(xc) -215.73944 -215.41755 -215.60059 0.21457 -0.02101 0.02419
Local -3403.61595 -5498.88861 -3957.31392 108.47976 406.33789 419.17089
n-local -88.31071 -93.58154 -95.47789 -2.38797 -1.55438 -1.80733
augment 13.69968 15.27072 15.68928 0.61268 0.20442 0.40560
Kinetic 845.36387 856.92291 865.21385 2.51697 -1.02582 2.49509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0438055 -3.2104569 -3.2989935 -0.0324567 -0.0352785 -0.0222641
in kB -0.4063930 -0.4286434 -0.4404644 -0.0043335 -0.0047102 -0.0029726
external PRESSURE = -0.4251669 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.883E+01 -.342E+02 0.513E+02 0.888E+01 0.350E+02 -.535E+02 -.432E-01 -.764E+00 0.214E+01 -.219E-02 -.250E-02 0.154E-02
0.175E+02 -.400E+01 0.141E+03 -.182E+02 0.169E+01 -.139E+03 0.638E+00 0.235E+01 -.225E+01 0.333E-02 0.320E-03 0.972E-03
-.638E+02 -.183E+03 0.903E+02 0.639E+02 0.184E+03 -.904E+02 -.157E+00 -.453E+00 0.124E+00 0.251E-02 0.652E-03 0.142E-02
0.806E+02 0.215E+03 -.753E+02 -.823E+02 -.220E+03 0.792E+02 0.166E+01 0.507E+01 -.382E+01 -.649E-02 -.945E-03 -.455E-02
-.231E+03 0.724E+02 0.235E+02 0.237E+03 -.748E+02 -.259E+02 -.579E+01 0.242E+01 0.232E+01 0.330E-02 0.302E-02 0.101E-02
0.221E+03 -.961E+02 -.358E+02 -.227E+03 0.981E+02 0.351E+02 0.628E+01 -.194E+01 0.704E+00 0.140E-02 -.482E-02 0.564E-03
0.191E+02 0.188E+02 0.805E+02 -.208E+02 -.212E+02 -.852E+02 0.168E+01 0.244E+01 0.472E+01 0.325E-03 -.101E-02 -.688E-03
-.118E+02 -.490E+02 0.630E+02 0.122E+02 0.517E+02 -.679E+02 -.458E+00 -.277E+01 0.492E+01 0.507E-03 0.533E-03 0.332E-04
-.301E+02 -.621E+02 -.304E+02 0.320E+02 0.649E+02 0.351E+02 -.180E+01 -.280E+01 -.464E+01 0.369E-03 0.450E-03 0.426E-03
-.388E+02 0.719E+02 -.206E+02 0.432E+02 -.751E+02 0.216E+02 -.442E+01 0.321E+01 -.105E+01 -.128E-02 -.104E-02 -.131E-02
0.392E+02 0.189E+02 -.693E+02 -.412E+02 -.171E+02 0.741E+02 0.202E+01 -.182E+01 -.488E+01 -.106E-02 -.319E-03 -.685E-03
0.568E+02 0.639E+02 0.225E+02 -.608E+02 -.670E+02 -.250E+02 0.395E+01 0.315E+01 0.252E+01 -.100E-02 0.113E-02 -.356E-03
-.363E+02 0.757E+02 0.813E+00 0.362E+02 -.813E+02 -.855E+00 0.101E+00 0.556E+01 0.245E-01 0.140E-02 0.800E-05 0.135E-02
-.521E+02 -.891E+01 0.624E+02 0.530E+02 0.107E+02 -.676E+02 -.953E+00 -.180E+01 0.517E+01 0.948E-04 -.200E-03 0.127E-03
-.799E+02 -.111E+02 -.373E+02 0.842E+02 0.128E+02 0.406E+02 -.431E+01 -.169E+01 -.326E+01 0.294E-03 0.176E-02 -.926E-03
0.762E+02 0.345E+02 -.389E+01 -.795E+02 -.389E+02 0.342E+01 0.334E+01 0.441E+01 0.459E+00 0.349E-03 -.121E-02 0.988E-03
0.462E+02 -.475E+02 -.588E+02 -.478E+02 0.505E+02 0.633E+02 0.165E+01 -.303E+01 -.449E+01 0.310E-03 0.850E-04 0.842E-04
0.437E+02 -.541E+02 0.447E+02 -.443E+02 0.573E+02 -.492E+02 0.612E+00 -.316E+01 0.453E+01 -.751E-04 -.155E-02 -.750E-03
0.830E+02 0.144E+03 0.207E+03 -.868E+02 -.143E+03 -.241E+03 0.373E+01 -.937E+00 0.342E+02 -.590E-02 -.200E-02 -.413E-02
-.146E+03 -.364E+02 -.205E+03 0.142E+03 0.479E+02 0.237E+03 0.413E+01 -.115E+02 -.325E+02 -.191E-02 -.827E-02 0.220E-02
0.231E+02 -.119E+03 -.227E+03 -.409E+01 0.124E+03 0.256E+03 -.190E+02 -.533E+01 -.294E+02 0.607E-02 -.845E-02 0.335E-02
-----------------------------------------------------------------------------------------------
0.716E+01 0.939E+01 0.245E+02 0.142E-13 0.568E-13 0.000E+00 -.717E+01 -.940E+01 -.245E+02 0.356E-03 -.244E-01 0.662E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23617 10.44954 10.26662 0.006434 0.033360 -0.002406
6.41539 11.40639 8.68035 -0.001381 0.044339 -0.038996
6.91800 12.64982 8.60976 -0.030083 -0.076289 -0.026404
5.23061 7.94794 10.65333 0.003256 -0.027572 0.019152
8.85170 9.72970 10.53605 -0.024698 0.034416 -0.008322
3.95921 11.59147 11.19660 -0.012436 0.032800 -0.004921
6.08613 10.92990 7.74769 0.017168 0.012270 0.036077
7.00788 13.18816 7.66029 -0.000535 -0.002073 0.020147
7.26317 13.18668 9.49812 0.009962 0.009952 0.021754
6.11077 7.31533 10.86007 -0.024847 0.008063 -0.000933
4.83144 8.31674 11.61358 0.000723 -0.006609 -0.003776
4.46114 7.33453 10.16122 0.016962 -0.003591 0.011563
8.82491 8.62707 10.52997 0.001574 -0.001587 -0.015843
9.03038 10.08814 9.50680 -0.006966 -0.010018 0.019457
9.68913 10.05715 11.16942 0.002854 -0.009706 -0.000781
3.30177 10.70990 11.10397 -0.005756 0.008630 -0.011513
3.63879 12.17887 12.06905 -0.006394 -0.003788 0.002724
3.84375 12.21602 10.29289 0.010960 -0.018618 0.011710
5.57455 9.01768 9.77335 -0.007742 0.014921 -0.010747
7.65120 10.26553 11.08642 0.029362 -0.008207 0.003002
5.31573 11.20878 11.40545 0.021582 -0.030694 -0.020942
-----------------------------------------------------------------------------------
total drift: -0.012733 -0.027817 0.004014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5472435013 eV
energy without entropy= -116.5594340929 energy(sigma->0) = -116.55130703
d Force = 0.5659605E-04[-0.103E-04, 0.123E-03] d Energy = 0.5720192E-04-0.606E-06
d Force =-0.1112885E+00[-0.109E+00,-0.113E+00] d Ewald =-0.1112891E+00 0.576E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2008751E-03 (-0.8632053E-02)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4835284 magnetization -0.0000002
free energy = -0.116547442879E+03 energy without entropy= -0.116559636889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5876996E-04 (-0.1137022E-03)
number of electron 53.9999981 magnetization -0.0000001
augmentation part 2.4832981 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
1.5469
free energy = -0.116547501649E+03 energy without entropy= -0.116559690718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5001501E-05 (-0.5808473E-05)
number of electron 53.9999981 magnetization -0.0000001
augmentation part 2.4832981 magnetization 0.0000001
free energy = -0.116547506651E+03 energy without entropy= -0.116559697548E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4161 3 -58.8330 4 -59.5856 5 -59.5351
6 -59.5308 7 -41.8775 8 -42.0401 9 -42.0095 10 -41.8482
11 -41.8784 12 -41.8632 13 -41.8001 14 -41.8118 15 -41.7923
16 -41.8012 17 -41.8047 18 -41.7861 19 -80.3385 20 -80.2506
21 -80.2531
E-fermi : -6.0768 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 -25.4651 1.00000
2 -24.8119 1.00000
3 -24.7704 1.00000
4 -18.7640 1.00000
5 -17.1401 1.00000
6 -16.7143 1.00000
7 -16.4239 1.00000
8 -14.1514 1.00000
9 -12.9141 1.00000
10 -11.8550 1.00000
11 -11.5794 1.00000
12 -11.3684 1.00000
13 -10.8782 1.00000
14 -10.8347 1.00000
15 -10.6769 1.00000
16 -10.4946 1.00000
17 -10.4315 1.00000
18 -10.2253 1.00000
19 -9.6496 1.00000
20 -8.2922 1.00000
21 -7.7579 1.00000
22 -7.5452 1.00000
23 -6.8939 1.00000
24 -6.8047 1.00000
25 -6.6871 1.00007
26 -6.6008 1.00067
27 -6.2445 0.99926
28 -1.6121 -0.00000
29 -0.5482 0.00000
30 -0.1798 0.00000
31 -0.1578 0.00000
32 0.0447 0.00000
33 0.1048 0.00000
34 0.1062 0.00000
35 0.2368 0.00000
36 0.2935 0.00000
37 0.3015 0.00000
38 0.3701 0.00000
39 0.4558 0.00000
40 0.4616 0.00000
41 0.4636 0.00000
42 0.4779 0.00000
43 0.5044 0.00000
44 0.5147 0.00000
45 0.5532 0.00000
46 0.5923 0.00000
47 0.6456 0.00000
48 0.6720 0.00000
49 0.6942 0.00000
50 0.7090 0.00000
51 0.7466 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 -25.4651 1.00000
2 -24.8119 1.00000
3 -24.7704 1.00000
4 -18.7640 1.00000
5 -17.1401 1.00000
6 -16.7143 1.00000
7 -16.4239 1.00000
8 -14.1514 1.00000
9 -12.9141 1.00000
10 -11.8550 1.00000
11 -11.5794 1.00000
12 -11.3684 1.00000
13 -10.8782 1.00000
14 -10.8347 1.00000
15 -10.6769 1.00000
16 -10.4946 1.00000
17 -10.4315 1.00000
18 -10.2253 1.00000
19 -9.6496 1.00000
20 -8.2922 1.00000
21 -7.7579 1.00000
22 -7.5452 1.00000
23 -6.8939 1.00000
24 -6.8047 1.00000
25 -6.6871 1.00007
26 -6.6008 1.00067
27 -6.2445 0.99926
28 -1.6121 -0.00000
29 -0.5482 0.00000
30 -0.1798 0.00000
31 -0.1578 0.00000
32 0.0447 0.00000
33 0.1048 0.00000
34 0.1062 0.00000
35 0.2368 0.00000
36 0.2935 0.00000
37 0.3015 0.00000
38 0.3701 0.00000
39 0.4558 0.00000
40 0.4616 0.00000
41 0.4636 0.00000
42 0.4779 0.00000
43 0.5044 0.00000
44 0.5147 0.00000
45 0.5532 0.00000
46 0.5923 0.00000
47 0.6456 0.00000
48 0.6720 0.00000
49 0.6942 0.00000
50 0.7090 0.00000
51 0.7466 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 -0.001 -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 15.163 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 -0.001 -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 15.163 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 -5.962 -0.692 1.216 -0.106 0.296 -0.513 0.047
-5.962 3.261 0.502 -0.897 0.076 -0.199 0.347 -0.032
-0.692 0.502 5.229 0.611 0.011 -1.640 -0.311 -0.006
1.216 -0.897 0.611 5.383 0.250 -0.310 -1.681 -0.123
-0.106 0.076 0.011 0.250 5.542 -0.006 -0.123 -1.785
0.296 -0.199 -1.640 -0.310 -0.006 0.538 0.135 0.002
-0.513 0.347 -0.311 -1.681 -0.123 0.135 0.547 0.052
0.047 -0.032 -0.006 -0.123 -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 1133.10116 2171.89879 1316.19664 -53.28198 -215.32772 -228.08651
Hartree 1710.48347 2760.89435 2067.48068 -58.31231 -189.12000 -192.34627
E(xc) -215.74930 -215.42701 -215.60956 0.21372 -0.02079 0.02493
Local -3402.62964 -5500.10652 -3957.69685 110.55252 406.81991 419.27798
n-local -88.34741 -93.59340 -95.50540 -2.39994 -1.54560 -1.81561
augment 13.70325 15.26772 15.68906 0.61698 0.20419 0.40627
Kinetic 845.46886 856.96026 865.25612 2.58075 -1.05217 2.48763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0254662 -3.1616616 -3.2451680 -0.0302540 -0.0421907 -0.0515824
in kB -0.4039444 -0.4221286 -0.4332779 -0.0040394 -0.0056331 -0.0068870
external PRESSURE = -0.4197836 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.893E+01 -.343E+02 0.513E+02 0.895E+01 0.351E+02 -.534E+02 0.628E-02 -.754E+00 0.214E+01 -.156E-02 0.103E-02 0.119E-02
0.176E+02 -.397E+01 0.141E+03 -.183E+02 0.166E+01 -.139E+03 0.642E+00 0.234E+01 -.224E+01 0.150E-02 -.381E-02 0.479E-02
-.639E+02 -.183E+03 0.902E+02 0.640E+02 0.184E+03 -.904E+02 -.155E+00 -.445E+00 0.138E+00 0.136E-02 -.829E-03 0.461E-02
0.805E+02 0.215E+03 -.754E+02 -.821E+02 -.220E+03 0.793E+02 0.165E+01 0.508E+01 -.383E+01 -.949E-02 -.262E-02 -.283E-02
-.231E+03 0.725E+02 0.236E+02 0.237E+03 -.749E+02 -.259E+02 -.578E+01 0.242E+01 0.233E+01 0.150E-02 0.447E-02 0.265E-02
0.221E+03 -.962E+02 -.359E+02 -.227E+03 0.982E+02 0.352E+02 0.629E+01 -.196E+01 0.701E+00 0.779E-03 -.532E-02 0.973E-03
0.191E+02 0.189E+02 0.805E+02 -.208E+02 -.213E+02 -.852E+02 0.168E+01 0.244E+01 0.472E+01 0.451E-03 -.735E-03 0.164E-03
-.118E+02 -.490E+02 0.630E+02 0.122E+02 0.517E+02 -.679E+02 -.459E+00 -.277E+01 0.492E+01 0.281E-03 0.484E-03 -.245E-03
-.301E+02 -.621E+02 -.304E+02 0.320E+02 0.649E+02 0.350E+02 -.180E+01 -.279E+01 -.464E+01 -.181E-03 -.297E-04 0.389E-03
-.388E+02 0.718E+02 -.207E+02 0.433E+02 -.750E+02 0.218E+02 -.443E+01 0.321E+01 -.106E+01 -.162E-02 -.172E-02 -.118E-02
0.392E+02 0.189E+02 -.692E+02 -.413E+02 -.171E+02 0.741E+02 0.203E+01 -.182E+01 -.487E+01 -.159E-02 -.455E-03 -.436E-03
0.567E+02 0.640E+02 0.225E+02 -.607E+02 -.671E+02 -.250E+02 0.394E+01 0.316E+01 0.252E+01 -.166E-02 0.106E-02 -.183E-03
-.362E+02 0.758E+02 0.103E+01 0.360E+02 -.814E+02 -.109E+01 0.113E+00 0.557E+01 0.420E-01 0.142E-02 0.369E-03 0.189E-02
-.522E+02 -.905E+01 0.624E+02 0.532E+02 0.109E+02 -.676E+02 -.965E+00 -.182E+01 0.518E+01 -.304E-03 0.106E-03 -.167E-03
-.799E+02 -.109E+02 -.375E+02 0.842E+02 0.125E+02 0.407E+02 -.431E+01 -.167E+01 -.327E+01 -.109E-03 0.234E-02 -.999E-03
0.762E+02 0.345E+02 -.370E+01 -.795E+02 -.389E+02 0.322E+01 0.334E+01 0.441E+01 0.475E+00 0.234E-03 -.102E-02 0.132E-02
0.462E+02 -.473E+02 -.589E+02 -.479E+02 0.503E+02 0.634E+02 0.165E+01 -.302E+01 -.450E+01 0.161E-03 0.213E-03 0.670E-05
0.436E+02 -.543E+02 0.447E+02 -.442E+02 0.574E+02 -.492E+02 0.608E+00 -.318E+01 0.453E+01 -.383E-03 -.165E-02 -.120E-02
0.832E+02 0.144E+03 0.207E+03 -.870E+02 -.143E+03 -.241E+03 0.377E+01 -.908E+00 0.342E+02 -.677E-02 -.377E-02 0.419E-03
-.146E+03 -.368E+02 -.204E+03 0.142E+03 0.484E+02 0.237E+03 0.412E+01 -.116E+02 -.325E+02 -.943E-02 -.501E-02 0.369E-02
0.232E+02 -.119E+03 -.227E+03 -.420E+01 0.124E+03 0.256E+03 -.190E+02 -.530E+01 -.294E+02 0.279E-03 -.108E-02 0.857E-02
-----------------------------------------------------------------------------------------------
0.708E+01 0.938E+01 0.244E+02 -.142E-13 -.568E-13 0.000E+00 -.706E+01 -.939E+01 -.244E+02 -.251E-01 -.180E-01 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23566 10.44998 10.26643 0.030740 0.035406 -0.007952
6.41413 11.40685 8.67954 -0.000166 0.032042 -0.013518
6.91729 12.64974 8.60897 -0.021787 -0.059408 -0.002158
5.23244 7.94796 10.65444 -0.005021 -0.011686 0.011655
8.85100 9.72857 10.53545 -0.021654 0.023819 0.014039
3.95894 11.59281 11.19657 -0.001722 0.007796 -0.003380
6.08456 10.93012 7.74779 0.012298 0.006176 0.019564
7.00719 13.18803 7.65990 0.001068 0.004784 0.010973
7.26274 13.18644 9.49809 0.005219 0.002007 0.004554
6.11317 7.31733 10.86239 -0.013849 0.002100 0.000687
4.83202 8.31759 11.61379 -0.000404 -0.009341 -0.002772
4.46449 7.33284 10.16222 0.015414 -0.003776 0.011678
8.82174 8.62624 10.52594 0.000450 -0.010666 -0.014917
9.03151 10.08894 9.50832 0.000434 0.002195 -0.009305
9.68817 10.05177 11.17118 0.007467 -0.008424 -0.002043
3.30189 10.71132 11.10073 -0.008445 0.008697 -0.010093
3.63814 12.17718 12.07048 -0.008329 0.003139 0.009033
3.84460 12.21894 10.29459 0.007474 -0.004647 -0.000781
5.57497 9.01786 9.77350 -0.011401 0.000799 -0.008733
7.65170 10.26584 11.08586 -0.003088 0.001294 0.000822
5.31543 11.20899 11.40481 0.015301 -0.022306 -0.007354
-----------------------------------------------------------------------------------
total drift: -0.011867 -0.026479 0.007297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5475066506 eV
energy without entropy= -116.5596975483 energy(sigma->0) = -116.55157028
d Force = 0.2533453E-03[ 0.179E-03, 0.328E-03] d Energy = 0.2631493E-03-0.980E-05
d Force =-0.3349599E+00[-0.331E+00,-0.339E+00] d Ewald =-0.3349611E+00 0.117E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000263 1 .order -0.000253 -0.000328 -0.000179
(g-gl).g = 0.152E-02 g.g = 0.122E-02 gl.gl = 0.244E-02
g(Force) = 0.122E-02 g(Stress)= 0.000E+00 ortho =-0.737E-04
gamma = 0.62389
trial = 0.27887
opt step = 0.61488 (harmonic = 0.61488) maximal distance =0.00737609
next E = -116.547605 (d E = -0.00036)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 257( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2661491E-04 (-0.1251380E-01)
number of electron 53.9999981 magnetization -0.0000001
augmentation part 2.4839150 magnetization 0.0000002
free energy = -0.116547528264E+03 energy without entropy= -0.116559722128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 257( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8859257E-04 (-0.1655613E-03)
number of electron 53.9999981 magnetization -0.0000001
augmentation part 2.4836149 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5674
1.5674
free energy = -0.116547616857E+03 energy without entropy= -0.116559804144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 257( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4465363E-05 (-0.8048741E-05)
number of electron 53.9999981 magnetization -0.0000001
augmentation part 2.4836149 magnetization -0.0000000
free energy = -0.116547621322E+03 energy without entropy= -0.116559810413E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4140 3 -58.8318 4 -59.5859 5 -59.5299
6 -59.5317 7 -41.8823 8 -42.0430 9 -42.0023 10 -41.8545
11 -41.8799 12 -41.8651 13 -41.7992 14 -41.8191 15 -41.7901
16 -41.8025 17 -41.8112 18 -41.7943 19 -80.3377 20 -80.2478
21 -80.2550
E-fermi : -6.0766 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 -25.4646 1.00000
2 -24.8102 1.00000
3 -24.7713 1.00000
4 -18.7649 1.00000
5 -17.1417 1.00000
6 -16.7164 1.00000
7 -16.4265 1.00000
8 -14.1499 1.00000
9 -12.9148 1.00000
10 -11.8539 1.00000
11 -11.5822 1.00000
12 -11.3689 1.00000
13 -10.8805 1.00000
14 -10.8358 1.00000
15 -10.6787 1.00000
16 -10.4946 1.00000
17 -10.4331 1.00000
18 -10.2271 1.00000
19 -9.6496 1.00000
20 -8.2918 1.00000
21 -7.7580 1.00000
22 -7.5470 1.00000
23 -6.8938 1.00000
24 -6.8040 1.00000
25 -6.6859 1.00007
26 -6.6008 1.00066
27 -6.2443 0.99926
28 -1.6088 -0.00000
29 -0.5486 0.00000
30 -0.1803 0.00000
31 -0.1591 0.00000
32 0.0442 0.00000
33 0.1038 0.00000
34 0.1054 0.00000
35 0.2365 0.00000
36 0.2932 0.00000
37 0.3026 0.00000
38 0.3682 0.00000
39 0.4508 0.00000
40 0.4604 0.00000
41 0.4644 0.00000
42 0.4777 0.00000
43 0.5035 0.00000
44 0.5142 0.00000
45 0.5546 0.00000
46 0.5916 0.00000
47 0.6450 0.00000
48 0.6738 0.00000
49 0.6953 0.00000
50 0.7080 0.00000
51 0.7476 0.00000
52 0.7951 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4646 1.00000
2 -24.8102 1.00000
3 -24.7713 1.00000
4 -18.7649 1.00000
5 -17.1417 1.00000
6 -16.7164 1.00000
7 -16.4265 1.00000
8 -14.1499 1.00000
9 -12.9148 1.00000
10 -11.8539 1.00000
11 -11.5822 1.00000
12 -11.3689 1.00000
13 -10.8805 1.00000
14 -10.8358 1.00000
15 -10.6787 1.00000
16 -10.4946 1.00000
17 -10.4331 1.00000
18 -10.2271 1.00000
19 -9.6496 1.00000
20 -8.2918 1.00000
21 -7.7580 1.00000
22 -7.5470 1.00000
23 -6.8938 1.00000
24 -6.8040 1.00000
25 -6.6859 1.00007
26 -6.6008 1.00066
27 -6.2443 0.99926
28 -1.6088 -0.00000
29 -0.5486 0.00000
30 -0.1803 0.00000
31 -0.1591 0.00000
32 0.0442 0.00000
33 0.1038 0.00000
34 0.1054 0.00000
35 0.2366 0.00000
36 0.2932 0.00000
37 0.3026 0.00000
38 0.3682 0.00000
39 0.4508 0.00000
40 0.4604 0.00000
41 0.4644 0.00000
42 0.4777 0.00000
43 0.5035 0.00000
44 0.5142 0.00000
45 0.5546 0.00000
46 0.5916 0.00000
47 0.6450 0.00000
48 0.6738 0.00000
49 0.6953 0.00000
50 0.7080 0.00000
51 0.7476 0.00000
52 0.7951 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 15.163 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 -0.001 -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 15.163 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 -0.692 1.216 -0.119 0.296 -0.513 0.052
-5.961 3.261 0.502 -0.897 0.083 -0.199 0.347 -0.035
-0.692 0.502 5.233 0.616 0.009 -1.642 -0.312 -0.005
1.216 -0.897 0.616 5.381 0.242 -0.312 -1.680 -0.120
-0.119 0.083 0.009 0.242 5.537 -0.006 -0.120 -1.783
0.296 -0.199 -1.642 -0.312 -0.006 0.539 0.136 0.002
-0.513 0.347 -0.312 -1.680 -0.120 0.136 0.547 0.051
0.052 -0.035 -0.005 -0.120 -1.783 0.002 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 1132.30297 2172.77495 1316.51265 -54.79359 -215.56728 -228.23436
Hartree 1710.03365 2761.51580 2067.68543 -59.36347 -189.45250 -192.34343
E(xc) -215.76119 -215.43841 -215.62038 0.21269 -0.02053 0.02581
Local -3401.43686 -5501.55962 -3958.16313 113.05277 407.40560 419.40366
n-local -88.38715 -93.60380 -95.53322 -2.41463 -1.53427 -1.82392
augment 13.70736 15.26413 15.68883 0.62218 0.20387 0.40699
Kinetic 845.58900 857.00296 865.30195 2.65852 -1.08256 2.47846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0080845 -3.0998361 -3.1837296 -0.0255307 -0.0476611 -0.0867893
in kB -0.4016237 -0.4138739 -0.4250750 -0.0034087 -0.0063635 -0.0115877
external PRESSURE = -0.4135242 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.904E+01 -.344E+02 0.513E+02 0.904E+01 0.352E+02 -.534E+02 0.668E-01 -.741E+00 0.215E+01 -.344E-02 0.101E-02 0.111E-02
0.178E+02 -.394E+01 0.141E+03 -.185E+02 0.163E+01 -.139E+03 0.648E+00 0.233E+01 -.222E+01 0.138E-04 -.448E-02 0.473E-02
-.640E+02 -.183E+03 0.902E+02 0.641E+02 0.184E+03 -.904E+02 -.154E+00 -.439E+00 0.152E+00 0.217E-03 -.918E-03 0.460E-02
0.803E+02 0.215E+03 -.755E+02 -.819E+02 -.220E+03 0.794E+02 0.164E+01 0.508E+01 -.383E+01 -.105E-01 -.244E-02 -.334E-02
-.231E+03 0.727E+02 0.236E+02 0.237E+03 -.752E+02 -.259E+02 -.578E+01 0.242E+01 0.235E+01 0.143E-02 0.420E-02 0.296E-02
0.221E+03 -.964E+02 -.360E+02 -.227E+03 0.983E+02 0.353E+02 0.630E+01 -.199E+01 0.698E+00 0.317E-03 -.553E-02 0.965E-03
0.192E+02 0.189E+02 0.805E+02 -.209E+02 -.213E+02 -.853E+02 0.169E+01 0.245E+01 0.473E+01 0.300E-03 -.784E-03 0.197E-03
-.118E+02 -.490E+02 0.630E+02 0.123E+02 0.518E+02 -.680E+02 -.459E+00 -.278E+01 0.493E+01 0.140E-03 0.642E-03 -.468E-03
-.302E+02 -.621E+02 -.304E+02 0.319E+02 0.648E+02 0.350E+02 -.179E+01 -.278E+01 -.463E+01 -.370E-03 0.188E-03 0.598E-03
-.389E+02 0.718E+02 -.208E+02 0.434E+02 -.750E+02 0.219E+02 -.444E+01 0.320E+01 -.107E+01 -.191E-02 -.198E-02 -.132E-02
0.393E+02 0.188E+02 -.692E+02 -.413E+02 -.170E+02 0.741E+02 0.204E+01 -.183E+01 -.487E+01 -.187E-02 -.425E-03 -.377E-03
0.566E+02 0.641E+02 0.225E+02 -.605E+02 -.673E+02 -.250E+02 0.393E+01 0.317E+01 0.252E+01 -.200E-02 0.119E-02 -.235E-03
-.360E+02 0.758E+02 0.129E+01 0.359E+02 -.814E+02 -.137E+01 0.128E+00 0.557E+01 0.631E-01 0.158E-02 0.474E-03 0.219E-02
-.523E+02 -.923E+01 0.624E+02 0.533E+02 0.111E+02 -.676E+02 -.979E+00 -.184E+01 0.519E+01 -.476E-03 -.271E-04 -.211E-03
-.799E+02 -.106E+02 -.376E+02 0.842E+02 0.122E+02 0.409E+02 -.430E+01 -.164E+01 -.329E+01 -.215E-03 0.253E-02 -.114E-02
0.762E+02 0.345E+02 -.347E+01 -.795E+02 -.389E+02 0.297E+01 0.333E+01 0.441E+01 0.495E+00 0.278E-03 -.868E-03 0.155E-02
0.462E+02 -.471E+02 -.590E+02 -.479E+02 0.501E+02 0.636E+02 0.166E+01 -.300E+01 -.452E+01 0.128E-03 0.216E-03 -.186E-03
0.435E+02 -.544E+02 0.446E+02 -.441E+02 0.576E+02 -.491E+02 0.602E+00 -.320E+01 0.453E+01 -.513E-03 -.197E-02 -.118E-02
0.834E+02 0.144E+03 0.207E+03 -.872E+02 -.144E+03 -.241E+03 0.381E+01 -.874E+00 0.342E+02 -.816E-02 -.303E-02 0.303E-03
-.146E+03 -.372E+02 -.204E+03 0.142E+03 0.488E+02 0.237E+03 0.412E+01 -.116E+02 -.325E+02 -.104E-01 -.638E-02 0.390E-02
0.233E+02 -.119E+03 -.227E+03 -.433E+01 0.124E+03 0.256E+03 -.190E+02 -.528E+01 -.293E+02 -.201E-02 -.363E-03 0.951E-02
-----------------------------------------------------------------------------------------------
0.696E+01 0.938E+01 0.243E+02 0.000E+00 -.426E-13 0.000E+00 -.694E+01 -.939E+01 -.243E+02 -.375E-01 -.188E-01 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23505 10.45051 10.26619 0.060682 0.035817 -0.015395
6.41262 11.40740 8.67857 0.001751 0.016938 0.017346
6.91644 12.64964 8.60802 -0.011721 -0.039825 0.026496
5.23466 7.94798 10.65577 -0.016815 0.007214 0.002285
8.85016 9.72721 10.53473 -0.017261 0.012708 0.042744
3.95862 11.59444 11.19654 0.010566 -0.021658 -0.001247
6.08268 10.93039 7.74792 0.006329 -0.001220 -0.000533
7.00637 13.18787 7.65942 0.003050 0.013185 -0.000405
7.26222 13.18616 9.49805 -0.000812 -0.008226 -0.016615
6.11608 7.31975 10.86518 -0.000350 -0.005241 0.003079
4.83273 8.31863 11.61404 -0.001838 -0.012755 -0.001337
4.46852 7.33080 10.16343 0.013608 -0.003637 0.012203
8.81793 8.62524 10.52108 -0.000981 -0.020845 -0.013733
9.03287 10.08991 9.51015 0.009554 0.017305 -0.043845
9.68702 10.04530 11.17330 0.012541 -0.006627 -0.003940
3.30203 10.71302 11.09683 -0.011315 0.009556 -0.008200
3.63735 12.17513 12.07221 -0.010540 0.011345 0.016431
3.84563 12.22245 10.29665 0.003167 0.012242 -0.015582
5.57548 9.01808 9.77368 -0.016469 -0.016233 -0.006855
7.65230 10.26621 11.08518 -0.041158 0.012687 -0.001067
5.31507 11.20924 11.40404 0.008011 -0.012730 0.008171
-----------------------------------------------------------------------------------
total drift: -0.011006 -0.026431 0.007955
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5476213219 eV
energy without entropy= -116.5598104128 energy(sigma->0) = -116.55168435
d Force = 0.1040163E-03[-0.770E-05, 0.216E-03] d Energy = 0.1146713E-03-0.107E-04
d Force =-0.3939833E+00[-0.389E+00,-0.399E+00] d Ewald =-0.3939852E+00 0.196E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 258( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1964704E-03 (-0.6048635E-02)
number of electron 53.9999981 magnetization -0.0000001
augmentation part 2.4839650 magnetization -0.0000003
free energy = -0.116547813327E+03 energy without entropy= -0.116560013628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 258( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4193603E-04 (-0.8256367E-04)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4838542 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
1.5554
free energy = -0.116547855263E+03 energy without entropy= -0.116560057382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 258( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4784827E-05 (-0.5456441E-05)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4838542 magnetization -0.0000001
free energy = -0.116547860048E+03 energy without entropy= -0.116560061404E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4121 3 -58.8314 4 -59.5817 5 -59.5342
6 -59.5328 7 -41.8834 8 -42.0371 9 -42.0001 10 -41.8528
11 -41.8808 12 -41.8679 13 -41.7945 14 -41.8127 15 -41.7923
16 -41.8045 17 -41.8092 18 -41.7945 19 -80.3319 20 -80.2514
21 -80.2538
E-fermi : -6.0765 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 -25.4636 1.00000
2 -24.8068 1.00000
3 -24.7732 1.00000
4 -18.7717 1.00000
5 -17.1420 1.00000
6 -16.7145 1.00000
7 -16.4271 1.00000
8 -14.1479 1.00000
9 -12.9155 1.00000
10 -11.8513 1.00000
11 -11.5835 1.00000
12 -11.3703 1.00000
13 -10.8792 1.00000
14 -10.8350 1.00000
15 -10.6798 1.00000
16 -10.4921 1.00000
17 -10.4319 1.00000
18 -10.2294 1.00000
19 -9.6528 1.00000
20 -8.2896 1.00000
21 -7.7563 1.00000
22 -7.5468 1.00000
23 -6.8972 1.00000
24 -6.8032 1.00000
25 -6.6847 1.00007
26 -6.5999 1.00068
27 -6.2442 0.99925
28 -1.6039 -0.00000
29 -0.5481 0.00000
30 -0.1797 0.00000
31 -0.1586 0.00000
32 0.0449 0.00000
33 0.1031 0.00000
34 0.1053 0.00000
35 0.2359 0.00000
36 0.2942 0.00000
37 0.3033 0.00000
38 0.3684 0.00000
39 0.4508 0.00000
40 0.4604 0.00000
41 0.4648 0.00000
42 0.4787 0.00000
43 0.5035 0.00000
44 0.5151 0.00000
45 0.5565 0.00000
46 0.5933 0.00000
47 0.6475 0.00000
48 0.6742 0.00000
49 0.6953 0.00000
50 0.7075 0.00000
51 0.7493 0.00000
52 0.7958 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4636 1.00000
2 -24.8068 1.00000
3 -24.7732 1.00000
4 -18.7717 1.00000
5 -17.1420 1.00000
6 -16.7145 1.00000
7 -16.4271 1.00000
8 -14.1479 1.00000
9 -12.9155 1.00000
10 -11.8513 1.00000
11 -11.5835 1.00000
12 -11.3703 1.00000
13 -10.8792 1.00000
14 -10.8350 1.00000
15 -10.6798 1.00000
16 -10.4921 1.00000
17 -10.4319 1.00000
18 -10.2294 1.00000
19 -9.6528 1.00000
20 -8.2896 1.00000
21 -7.7563 1.00000
22 -7.5468 1.00000
23 -6.8972 1.00000
24 -6.8032 1.00000
25 -6.6847 1.00007
26 -6.5999 1.00068
27 -6.2442 0.99925
28 -1.6039 -0.00000
29 -0.5481 0.00000
30 -0.1797 0.00000
31 -0.1586 0.00000
32 0.0449 0.00000
33 0.1031 0.00000
34 0.1053 0.00000
35 0.2359 0.00000
36 0.2942 0.00000
37 0.3033 0.00000
38 0.3684 0.00000
39 0.4508 0.00000
40 0.4604 0.00000
41 0.4648 0.00000
42 0.4787 0.00000
43 0.5034 0.00000
44 0.5151 0.00000
45 0.5565 0.00000
46 0.5933 0.00000
47 0.6475 0.00000
48 0.6742 0.00000
49 0.6953 0.00000
50 0.7075 0.00000
51 0.7493 0.00000
52 0.7958 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 15.163 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 15.163 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 -0.685 1.225 -0.110 0.293 -0.516 0.048
-5.960 3.260 0.498 -0.902 0.078 -0.198 0.349 -0.033
-0.685 0.498 5.225 0.610 0.004 -1.638 -0.310 -0.003
1.225 -0.902 0.610 5.383 0.244 -0.310 -1.681 -0.121
-0.110 0.078 0.004 0.244 5.542 -0.004 -0.121 -1.784
0.293 -0.198 -1.638 -0.310 -0.004 0.538 0.135 0.001
-0.516 0.349 -0.310 -1.681 -0.121 0.135 0.547 0.051
0.048 -0.033 -0.003 -0.121 -1.784 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 1132.05167 2173.23352 1316.76635 -55.71545 -216.04837 -228.08642
Hartree 1709.72424 2762.00919 2067.94031 -59.99901 -189.75024 -192.29549
E(xc) -215.76682 -215.44219 -215.62562 0.21263 -0.01978 0.02574
Local -3400.86514 -5502.48964 -3958.69618 114.59561 408.18440 419.22564
n-local -88.38703 -93.62322 -95.52036 -2.43638 -1.55057 -1.81465
augment 13.70707 15.26285 15.68711 0.62562 0.20634 0.40588
Kinetic 845.61176 857.03771 865.30964 2.71468 -1.07897 2.46375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9800880 -3.0676288 -3.1946024 -0.0023076 -0.0571954 -0.0755582
in kB -0.3978858 -0.4095738 -0.4265266 -0.0003081 -0.0076364 -0.0100881
external PRESSURE = -0.4113287 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.344E+02 0.514E+02 0.898E+01 0.352E+02 -.536E+02 0.328E-01 -.775E+00 0.213E+01 0.249E-02 0.484E-02 0.531E-03
0.180E+02 -.381E+01 0.141E+03 -.187E+02 0.147E+01 -.139E+03 0.649E+00 0.231E+01 -.221E+01 0.106E-02 -.337E-02 0.273E-02
-.641E+02 -.184E+03 0.903E+02 0.643E+02 0.184E+03 -.905E+02 -.148E+00 -.409E+00 0.147E+00 -.437E-03 -.361E-02 0.232E-02
0.802E+02 0.215E+03 -.757E+02 -.818E+02 -.220E+03 0.795E+02 0.164E+01 0.507E+01 -.384E+01 -.471E-02 -.184E-02 -.561E-03
-.231E+03 0.729E+02 0.235E+02 0.237E+03 -.753E+02 -.259E+02 -.578E+01 0.241E+01 0.233E+01 0.694E-03 0.490E-02 0.232E-02
0.221E+03 -.965E+02 -.361E+02 -.227E+03 0.984E+02 0.354E+02 0.630E+01 -.199E+01 0.698E+00 0.140E-02 -.107E-02 0.898E-03
0.192E+02 0.189E+02 0.805E+02 -.209E+02 -.214E+02 -.853E+02 0.169E+01 0.245E+01 0.473E+01 0.108E-02 0.681E-03 0.137E-02
-.118E+02 -.490E+02 0.630E+02 0.123E+02 0.518E+02 -.679E+02 -.460E+00 -.277E+01 0.492E+01 0.121E-04 -.237E-03 0.207E-03
-.302E+02 -.621E+02 -.303E+02 0.320E+02 0.648E+02 0.350E+02 -.179E+01 -.278E+01 -.462E+01 -.187E-03 -.357E-03 0.724E-03
-.390E+02 0.717E+02 -.209E+02 0.434E+02 -.749E+02 0.220E+02 -.445E+01 0.319E+01 -.108E+01 -.959E-03 -.114E-02 -.722E-03
0.394E+02 0.188E+02 -.692E+02 -.414E+02 -.170E+02 0.741E+02 0.204E+01 -.183E+01 -.487E+01 -.838E-03 -.234E-03 0.740E-04
0.565E+02 0.642E+02 0.225E+02 -.604E+02 -.674E+02 -.250E+02 0.393E+01 0.319E+01 0.253E+01 -.142E-02 0.660E-03 -.137E-03
-.360E+02 0.758E+02 0.152E+01 0.358E+02 -.814E+02 -.161E+01 0.136E+00 0.556E+01 0.843E-01 0.150E-02 0.526E-03 0.186E-02
-.524E+02 -.931E+01 0.623E+02 0.534E+02 0.112E+02 -.675E+02 -.987E+00 -.184E+01 0.518E+01 -.502E-03 0.299E-03 0.814E-04
-.799E+02 -.103E+02 -.377E+02 0.842E+02 0.119E+02 0.410E+02 -.431E+01 -.162E+01 -.330E+01 0.926E-04 0.224E-02 -.320E-03
0.762E+02 0.344E+02 -.329E+01 -.795E+02 -.388E+02 0.278E+01 0.334E+01 0.441E+01 0.510E+00 -.939E-04 -.476E-03 0.124E-02
0.462E+02 -.470E+02 -.591E+02 -.479E+02 0.500E+02 0.636E+02 0.166E+01 -.299E+01 -.452E+01 0.239E-03 0.486E-03 -.910E-04
0.435E+02 -.545E+02 0.445E+02 -.441E+02 0.578E+02 -.490E+02 0.597E+00 -.321E+01 0.453E+01 -.823E-04 -.962E-03 -.108E-02
0.836E+02 0.144E+03 0.207E+03 -.874E+02 -.144E+03 -.241E+03 0.384E+01 -.881E+00 0.342E+02 0.339E-02 0.632E-02 0.513E-02
-.146E+03 -.374E+02 -.204E+03 0.142E+03 0.491E+02 0.237E+03 0.412E+01 -.117E+02 -.325E+02 0.224E-02 -.965E-03 0.945E-02
0.235E+02 -.119E+03 -.227E+03 -.450E+01 0.124E+03 0.256E+03 -.190E+02 -.523E+01 -.293E+02 0.642E-02 0.297E-02 0.324E-02
-----------------------------------------------------------------------------------------------
0.690E+01 0.934E+01 0.243E+02 0.426E-13 0.000E+00 0.114E-12 -.691E+01 -.938E+01 -.244E+02 0.114E-01 0.966E-02 0.293E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23563 10.45149 10.26577 0.024389 0.006517 -0.023088
6.41157 11.40808 8.67817 -0.013806 -0.041321 0.023988
6.91564 12.64891 8.60779 0.015940 0.037050 0.013138
5.23595 7.94811 10.65676 -0.003547 0.014112 -0.003382
8.84926 9.72645 10.53493 -0.011462 -0.000896 0.011598
3.95857 11.59523 11.19649 0.014568 -0.016461 0.003754
6.08144 10.93056 7.74800 0.003549 -0.002852 -0.005125
7.00583 13.18797 7.65907 0.000871 0.005132 0.012019
7.26184 13.18581 9.49775 -0.003362 -0.013643 -0.021906
6.11814 7.32138 10.86723 0.001832 -0.005491 0.004419
4.83320 8.31915 11.61420 -0.006900 -0.011002 0.005864
4.47162 7.32928 10.16450 0.004147 -0.008225 0.008815
8.81519 8.62418 10.51738 -0.005001 -0.010698 -0.008438
9.03400 10.09090 9.51072 0.007975 0.016067 -0.028489
9.68641 10.04056 11.17475 0.013772 -0.002501 0.001361
3.30194 10.71440 11.09391 -0.013938 0.004485 -0.006861
3.63661 12.17386 12.07371 -0.006350 0.006457 0.007448
3.84641 12.22516 10.29785 0.002021 0.015118 -0.013947
5.57557 9.01796 9.77369 -0.005019 0.003986 -0.001395
7.65204 10.26669 11.08468 -0.021823 0.010867 0.008369
5.31495 11.20921 11.40362 0.002145 -0.006700 0.011858
-----------------------------------------------------------------------------------
total drift: -0.001615 -0.027763 0.001325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5478600478 eV
energy without entropy= -116.5600614042 energy(sigma->0) = -116.55192717
d Force = 0.2224146E-03[ 0.123E-03, 0.322E-03] d Energy = 0.2387259E-03-0.163E-04
d Force =-0.4609786E+00[-0.458E+00,-0.464E+00] d Ewald =-0.4609784E+00-0.173E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000239 1 .order -0.000222 -0.000322 -0.000123
(g-gl).g = 0.846E-03 g.g = 0.947E-03 gl.gl = 0.122E-02
g(Force) = 0.947E-03 g(Stress)= 0.000E+00 ortho =-0.229E-04
gamma = 0.69274
trial = 0.34607
opt step = 0.55839 (harmonic = 0.55839) maximal distance =0.00500684
next E = -116.547881 (d E = -0.00026)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 259( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3384298E-04 (-0.2274924E-02)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4839994 magnetization 0.0000002
free energy = -0.116547889106E+03 energy without entropy= -0.116560096571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 259( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1540045E-04 (-0.3211507E-04)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4839401 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
1.5360
free energy = -0.116547904506E+03 energy without entropy= -0.116560114540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 259( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2766017E-05 (-0.1694051E-05)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4839401 magnetization -0.0000000
free energy = -0.116547907272E+03 energy without entropy= -0.116560117868E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4125 3 -58.8319 4 -59.5795 5 -59.5353
6 -59.5326 7 -41.8849 8 -42.0341 9 -41.9993 10 -41.8507
11 -41.8801 12 -41.8685 13 -41.7926 14 -41.8100 15 -41.7948
16 -41.8054 17 -41.8078 18 -41.7943 19 -80.3270 20 -80.2562
21 -80.2534
E-fermi : -6.0769 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 -25.4631 1.00000
2 -24.8049 1.00000
3 -24.7744 1.00000
4 -18.7767 1.00000
5 -17.1421 1.00000
6 -16.7129 1.00000
7 -16.4274 1.00000
8 -14.1474 1.00000
9 -12.9162 1.00000
10 -11.8495 1.00000
11 -11.5845 1.00000
12 -11.3717 1.00000
13 -10.8781 1.00000
14 -10.8345 1.00000
15 -10.6806 1.00000
16 -10.4906 1.00000
17 -10.4308 1.00000
18 -10.2310 1.00000
19 -9.6552 1.00000
20 -8.2887 1.00000
21 -7.7551 1.00000
22 -7.5469 1.00000
23 -6.9001 1.00000
24 -6.8030 1.00000
25 -6.6842 1.00008
26 -6.5996 1.00069
27 -6.2446 0.99924
28 -1.6017 -0.00000
29 -0.5469 0.00000
30 -0.1793 0.00000
31 -0.1569 0.00000
32 0.0458 0.00000
33 0.1025 0.00000
34 0.1056 0.00000
35 0.2344 0.00000
36 0.2956 0.00000
37 0.3029 0.00000
38 0.3698 0.00000
39 0.4528 0.00000
40 0.4603 0.00000
41 0.4640 0.00000
42 0.4791 0.00000
43 0.5027 0.00000
44 0.5160 0.00000
45 0.5567 0.00000
46 0.5953 0.00000
47 0.6510 0.00000
48 0.6746 0.00000
49 0.6925 0.00000
50 0.7078 0.00000
51 0.7500 0.00000
52 0.7965 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4631 1.00000
2 -24.8049 1.00000
3 -24.7744 1.00000
4 -18.7767 1.00000
5 -17.1421 1.00000
6 -16.7129 1.00000
7 -16.4275 1.00000
8 -14.1474 1.00000
9 -12.9162 1.00000
10 -11.8495 1.00000
11 -11.5845 1.00000
12 -11.3717 1.00000
13 -10.8781 1.00000
14 -10.8345 1.00000
15 -10.6806 1.00000
16 -10.4906 1.00000
17 -10.4308 1.00000
18 -10.2310 1.00000
19 -9.6552 1.00000
20 -8.2887 1.00000
21 -7.7551 1.00000
22 -7.5469 1.00000
23 -6.9001 1.00000
24 -6.8030 1.00000
25 -6.6842 1.00008
26 -6.5996 1.00069
27 -6.2446 0.99924
28 -1.6017 -0.00000
29 -0.5469 0.00000
30 -0.1793 0.00000
31 -0.1569 0.00000
32 0.0458 0.00000
33 0.1025 0.00000
34 0.1056 0.00000
35 0.2344 0.00000
36 0.2956 0.00000
37 0.3029 0.00000
38 0.3698 0.00000
39 0.4528 0.00000
40 0.4603 0.00000
41 0.4640 0.00000
42 0.4791 0.00000
43 0.5027 0.00000
44 0.5160 0.00000
45 0.5567 0.00000
46 0.5953 0.00000
47 0.6510 0.00000
48 0.6746 0.00000
49 0.6924 0.00000
50 0.7078 0.00000
51 0.7500 0.00000
52 0.7965 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.009 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 -0.009 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 -0.009 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 -0.009 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 -5.959 -0.680 1.231 -0.104 0.291 -0.519 0.046
-5.959 3.260 0.495 -0.906 0.074 -0.197 0.351 -0.031
-0.680 0.495 5.219 0.605 -0.000 -1.636 -0.309 -0.002
1.231 -0.906 0.605 5.385 0.245 -0.308 -1.682 -0.121
-0.104 0.074 -0.000 0.245 5.545 -0.002 -0.121 -1.786
0.291 -0.197 -1.636 -0.308 -0.002 0.537 0.135 0.000
-0.519 0.351 -0.309 -1.682 -0.121 0.135 0.547 0.051
0.046 -0.031 -0.002 -0.121 -1.786 0.000 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 1131.89570 2173.51397 1316.92196 -56.28109 -216.34384 -227.99488
Hartree 1709.53649 2762.31422 2068.10644 -60.39170 -189.93772 -192.26359
E(xc) -215.76935 -215.44368 -215.62797 0.21256 -0.01932 0.02570
Local -3400.51070 -5503.06019 -3959.03473 115.54518 408.66884 419.11326
n-local -88.38708 -93.63650 -95.51366 -2.44882 -1.56105 -1.81025
augment 13.70735 15.26248 15.68649 0.62768 0.20783 0.40519
Kinetic 845.62870 857.06172 865.31658 2.74999 -1.07603 2.45502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9547446 -3.0438337 -3.2007445 0.0137967 -0.0612903 -0.0695390
in kB -0.3945021 -0.4063968 -0.4273467 0.0018421 -0.0081832 -0.0092845
external PRESSURE = -0.4094152 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.896E+01 -.344E+02 0.515E+02 0.894E+01 0.352E+02 -.537E+02 0.121E-01 -.795E+00 0.212E+01 0.219E-02 0.370E-02 -.524E-03
0.182E+02 -.374E+01 0.141E+03 -.188E+02 0.136E+01 -.139E+03 0.650E+00 0.230E+01 -.221E+01 0.122E-02 -.241E-02 0.175E-02
-.642E+02 -.184E+03 0.904E+02 0.644E+02 0.184E+03 -.905E+02 -.145E+00 -.392E+00 0.146E+00 0.416E-03 -.189E-02 0.172E-02
0.801E+02 0.215E+03 -.757E+02 -.817E+02 -.220E+03 0.796E+02 0.164E+01 0.507E+01 -.384E+01 -.282E-02 -.542E-03 -.106E-02
-.231E+03 0.729E+02 0.235E+02 0.237E+03 -.754E+02 -.258E+02 -.578E+01 0.241E+01 0.232E+01 0.233E-02 0.372E-02 0.858E-03
0.221E+03 -.965E+02 -.362E+02 -.227E+03 0.985E+02 0.355E+02 0.630E+01 -.199E+01 0.697E+00 0.122E-02 -.192E-03 0.445E-03
0.193E+02 0.189E+02 0.805E+02 -.210E+02 -.214E+02 -.853E+02 0.169E+01 0.246E+01 0.473E+01 0.802E-03 0.443E-03 0.802E-03
-.118E+02 -.490E+02 0.630E+02 0.123E+02 0.518E+02 -.679E+02 -.460E+00 -.277E+01 0.491E+01 0.116E-03 -.627E-04 0.873E-04
-.302E+02 -.621E+02 -.303E+02 0.320E+02 0.649E+02 0.349E+02 -.179E+01 -.278E+01 -.462E+01 0.399E-04 -.178E-03 0.536E-03
-.390E+02 0.717E+02 -.210E+02 0.435E+02 -.749E+02 0.221E+02 -.445E+01 0.319E+01 -.108E+01 -.188E-03 -.863E-03 -.434E-03
0.394E+02 0.188E+02 -.692E+02 -.414E+02 -.170E+02 0.741E+02 0.205E+01 -.184E+01 -.487E+01 -.628E-03 0.328E-04 0.330E-03
0.565E+02 0.643E+02 0.225E+02 -.604E+02 -.675E+02 -.250E+02 0.392E+01 0.319E+01 0.253E+01 -.111E-02 0.295E-03 -.302E-03
-.359E+02 0.758E+02 0.166E+01 0.358E+02 -.814E+02 -.176E+01 0.140E+00 0.556E+01 0.974E-01 0.126E-02 0.838E-03 0.114E-02
-.525E+02 -.937E+01 0.623E+02 0.535E+02 0.112E+02 -.675E+02 -.992E+00 -.184E+01 0.517E+01 -.219E-03 0.223E-03 0.383E-03
-.799E+02 -.102E+02 -.378E+02 0.842E+02 0.118E+02 0.411E+02 -.431E+01 -.161E+01 -.330E+01 -.864E-04 0.144E-02 -.500E-03
0.762E+02 0.344E+02 -.319E+01 -.796E+02 -.388E+02 0.266E+01 0.334E+01 0.441E+01 0.520E+00 0.206E-04 -.731E-04 0.798E-03
0.463E+02 -.469E+02 -.591E+02 -.479E+02 0.499E+02 0.636E+02 0.166E+01 -.298E+01 -.453E+01 0.247E-03 0.350E-03 -.135E-03
0.434E+02 -.546E+02 0.444E+02 -.440E+02 0.578E+02 -.490E+02 0.595E+00 -.321E+01 0.452E+01 0.682E-04 -.558E-03 -.662E-03
0.836E+02 0.144E+03 0.207E+03 -.875E+02 -.143E+03 -.241E+03 0.386E+01 -.886E+00 0.341E+02 0.348E-02 0.582E-02 0.139E-02
-.147E+03 -.376E+02 -.204E+03 0.142E+03 0.492E+02 0.237E+03 0.412E+01 -.117E+02 -.325E+02 0.441E-02 0.511E-03 0.424E-02
0.235E+02 -.119E+03 -.227E+03 -.460E+01 0.124E+03 0.256E+03 -.189E+02 -.519E+01 -.293E+02 0.414E-02 0.318E-02 0.157E-02
-----------------------------------------------------------------------------------------------
0.688E+01 0.933E+01 0.244E+02 0.142E-13 -.568E-13 -.114E-12 -.690E+01 -.938E+01 -.244E+02 0.169E-01 0.138E-01 0.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23599 10.45209 10.26552 0.000626 -0.012139 -0.027338
6.41092 11.40849 8.67792 -0.024783 -0.075234 0.027840
6.91515 12.64846 8.60765 0.032096 0.083095 0.004733
5.23675 7.94819 10.65737 0.004752 0.019316 -0.006213
8.84872 9.72598 10.53505 -0.006747 -0.010807 -0.006644
3.95853 11.59572 11.19647 0.018293 -0.012442 0.004967
6.08068 10.93066 7.74805 0.002583 -0.003013 -0.007291
7.00550 13.18803 7.65885 -0.000295 -0.000245 0.019759
7.26160 13.18560 9.49756 -0.004442 -0.016884 -0.025058
6.11941 7.32239 10.86848 0.003556 -0.005430 0.005113
4.83349 8.31947 11.61430 -0.009158 -0.009862 0.010333
4.47353 7.32835 10.16516 -0.001196 -0.011099 0.006665
8.81351 8.62353 10.51512 -0.007386 -0.004039 -0.005304
9.03469 10.09150 9.51108 0.007304 0.015095 -0.018648
9.68603 10.03766 11.17564 0.014813 0.000042 0.004537
3.30188 10.71525 11.09211 -0.015118 0.001406 -0.006395
3.63616 12.17308 12.07463 -0.003232 0.003622 0.001598
3.84689 12.22682 10.29859 0.001879 0.017018 -0.013015
5.57562 9.01789 9.77370 0.001034 0.014531 0.001503
7.65188 10.26698 11.08437 -0.014939 0.011429 0.014716
5.31488 11.20919 11.40337 0.000364 -0.004359 0.014141
-----------------------------------------------------------------------------------
total drift: -0.007016 -0.030923 0.003516
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5479072724 eV
energy without entropy= -116.5601178683 energy(sigma->0) = -116.55197747
d Force = 0.4016674E-04[ 0.515E-05, 0.752E-04] d Energy = 0.4722463E-04-0.706E-05
d Force =-0.2800846E+00[-0.279E+00,-0.281E+00] d Ewald =-0.2800846E+00-0.711E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 260( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1554881E-03 (-0.5723256E-02)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4837366 magnetization -0.0000003
free energy = -0.116548059994E+03 energy without entropy= -0.116560256402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 260( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3145458E-04 (-0.7577555E-04)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4837365 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
1.5946
free energy = -0.116548091449E+03 energy without entropy= -0.116560294645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 260( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2485295E-05 (-0.4440974E-05)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4837365 magnetization 0.0000001
free energy = -0.116548093934E+03 energy without entropy= -0.116560296277E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4173 3 -58.8368 4 -59.5765 5 -59.5398
6 -59.5323 7 -41.8900 8 -42.0397 9 -42.0103 10 -41.8468
11 -41.8786 12 -41.8667 13 -41.7918 14 -41.8036 15 -41.7949
16 -41.8036 17 -41.8026 18 -41.7887 19 -80.3219 20 -80.2607
21 -80.2506
E-fermi : -6.0762 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 -25.4624 1.00000
2 -24.8034 1.00000
3 -24.7737 1.00000
4 -18.7760 1.00000
5 -17.1404 1.00000
6 -16.7102 1.00000
7 -16.4254 1.00000
8 -14.1555 1.00000
9 -12.9173 1.00000
10 -11.8477 1.00000
11 -11.5841 1.00000
12 -11.3750 1.00000
13 -10.8751 1.00000
14 -10.8327 1.00000
15 -10.6799 1.00000
16 -10.4878 1.00000
17 -10.4275 1.00000
18 -10.2307 1.00000
19 -9.6556 1.00000
20 -8.2939 1.00000
21 -7.7549 1.00000
22 -7.5461 1.00000
23 -6.8991 1.00000
24 -6.8041 1.00000
25 -6.6834 1.00008
26 -6.5997 1.00068
27 -6.2439 0.99925
28 -1.6114 -0.00000
29 -0.5457 0.00000
30 -0.1788 0.00000
31 -0.1562 0.00000
32 0.0461 0.00000
33 0.1027 0.00000
34 0.1070 0.00000
35 0.2343 0.00000
36 0.2957 0.00000
37 0.2988 0.00000
38 0.3705 0.00000
39 0.4549 0.00000
40 0.4609 0.00000
41 0.4639 0.00000
42 0.4796 0.00000
43 0.5022 0.00000
44 0.5176 0.00000
45 0.5542 0.00000
46 0.5932 0.00000
47 0.6562 0.00000
48 0.6727 0.00000
49 0.6883 0.00000
50 0.7098 0.00000
51 0.7500 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 -25.4624 1.00000
2 -24.8034 1.00000
3 -24.7737 1.00000
4 -18.7760 1.00000
5 -17.1404 1.00000
6 -16.7102 1.00000
7 -16.4254 1.00000
8 -14.1554 1.00000
9 -12.9173 1.00000
10 -11.8477 1.00000
11 -11.5841 1.00000
12 -11.3750 1.00000
13 -10.8751 1.00000
14 -10.8327 1.00000
15 -10.6799 1.00000
16 -10.4878 1.00000
17 -10.4275 1.00000
18 -10.2307 1.00000
19 -9.6556 1.00000
20 -8.2939 1.00000
21 -7.7549 1.00000
22 -7.5461 1.00000
23 -6.8991 1.00000
24 -6.8041 1.00000
25 -6.6834 1.00008
26 -6.5997 1.00068
27 -6.2439 0.99925
28 -1.6114 -0.00000
29 -0.5457 0.00000
30 -0.1788 0.00000
31 -0.1562 0.00000
32 0.0461 0.00000
33 0.1027 0.00000
34 0.1070 0.00000
35 0.2343 0.00000
36 0.2956 0.00000
37 0.2988 0.00000
38 0.3705 0.00000
39 0.4549 0.00000
40 0.4609 0.00000
41 0.4639 0.00000
42 0.4796 0.00000
43 0.5022 0.00000
44 0.5176 0.00000
45 0.5542 0.00000
46 0.5932 0.00000
47 0.6562 0.00000
48 0.6727 0.00000
49 0.6883 0.00000
50 0.7098 0.00000
51 0.7500 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 -0.007 0.015 -0.000
27.406 38.252 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-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 -0.009 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
-0.000 -0.000 -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 -0.000
27.406 38.252 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-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 -0.009 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
-0.000 -0.000 -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 -0.676 1.230 -0.095 0.290 -0.519 0.042
-5.960 3.260 0.493 -0.906 0.069 -0.196 0.351 -0.029
-0.676 0.493 5.214 0.596 -0.001 -1.634 -0.306 -0.002
1.230 -0.906 0.596 5.392 0.250 -0.305 -1.684 -0.122
-0.095 0.069 -0.001 0.250 5.548 -0.002 -0.122 -1.787
0.290 -0.196 -1.634 -0.305 -0.002 0.536 0.133 0.000
-0.519 0.351 -0.306 -1.684 -0.122 0.133 0.548 0.052
0.042 -0.029 -0.002 -0.122 -1.787 0.000 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 1131.42577 2173.68854 1317.47538 -57.16951 -216.80273 -227.74797
Hartree 1709.13942 2762.73426 2068.35564 -60.97759 -190.14642 -192.20621
E(xc) -215.76433 -215.43836 -215.62291 0.21162 -0.01868 0.02547
Local -3399.64199 -5503.73341 -3959.80123 116.95972 409.33082 418.83779
n-local -88.37638 -93.62996 -95.47817 -2.46115 -1.58948 -1.80163
augment 13.70855 15.26299 15.68401 0.63095 0.21035 0.40369
Kinetic 845.60133 857.04478 865.25228 2.80527 -1.05062 2.44593
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9634756 -3.1270258 -3.1908647 -0.0006888 -0.0667645 -0.0429269
in kB -0.3956678 -0.4175042 -0.4260276 -0.0000920 -0.0089141 -0.0057314
external PRESSURE = -0.4130665 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.892E+01 -.345E+02 0.516E+02 0.890E+01 0.353E+02 -.538E+02 -.245E-01 -.812E+00 0.215E+01 0.360E-02 0.257E-02 -.352E-03
0.182E+02 -.398E+01 0.141E+03 -.189E+02 0.165E+01 -.139E+03 0.671E+00 0.233E+01 -.221E+01 0.398E-02 0.739E-03 -.418E-03
-.641E+02 -.183E+03 0.904E+02 0.643E+02 0.184E+03 -.906E+02 -.162E+00 -.423E+00 0.141E+00 0.157E-02 -.133E-02 0.592E-03
0.800E+02 0.215E+03 -.758E+02 -.816E+02 -.220E+03 0.797E+02 0.164E+01 0.506E+01 -.384E+01 -.236E-02 0.232E-03 -.361E-02
-.231E+03 0.731E+02 0.234E+02 0.237E+03 -.755E+02 -.258E+02 -.578E+01 0.242E+01 0.230E+01 0.339E-02 0.429E-02 0.118E-02
0.221E+03 -.966E+02 -.362E+02 -.227E+03 0.986E+02 0.355E+02 0.629E+01 -.199E+01 0.693E+00 0.228E-02 -.797E-03 -.171E-04
0.193E+02 0.189E+02 0.806E+02 -.210E+02 -.214E+02 -.853E+02 0.169E+01 0.246E+01 0.473E+01 0.975E-03 0.128E-03 -.204E-03
-.118E+02 -.490E+02 0.630E+02 0.123E+02 0.518E+02 -.679E+02 -.460E+00 -.278E+01 0.492E+01 0.491E-03 0.578E-03 -.431E-03
-.302E+02 -.621E+02 -.304E+02 0.320E+02 0.649E+02 0.350E+02 -.180E+01 -.279E+01 -.463E+01 0.627E-03 0.666E-03 0.975E-03
-.390E+02 0.716E+02 -.211E+02 0.435E+02 -.748E+02 0.221E+02 -.445E+01 0.318E+01 -.108E+01 -.227E-03 -.948E-03 -.989E-03
0.394E+02 0.188E+02 -.692E+02 -.415E+02 -.169E+02 0.741E+02 0.205E+01 -.184E+01 -.487E+01 -.526E-03 -.741E-04 -.554E-04
0.563E+02 0.644E+02 0.224E+02 -.603E+02 -.676E+02 -.250E+02 0.392E+01 0.321E+01 0.253E+01 -.115E-02 0.645E-03 -.611E-03
-.358E+02 0.758E+02 0.187E+01 0.357E+02 -.814E+02 -.199E+01 0.148E+00 0.555E+01 0.117E+00 0.178E-02 0.580E-03 0.156E-02
-.526E+02 -.946E+01 0.622E+02 0.536E+02 0.113E+02 -.673E+02 -.100E+01 -.185E+01 0.516E+01 -.164E-03 0.227E-03 0.178E-03
-.799E+02 -.995E+01 -.378E+02 0.842E+02 0.115E+02 0.411E+02 -.431E+01 -.159E+01 -.330E+01 0.206E-03 0.198E-02 -.571E-03
0.762E+02 0.344E+02 -.301E+01 -.796E+02 -.388E+02 0.247E+01 0.334E+01 0.441E+01 0.535E+00 0.255E-04 -.632E-03 0.981E-03
0.463E+02 -.468E+02 -.592E+02 -.479E+02 0.497E+02 0.637E+02 0.166E+01 -.296E+01 -.452E+01 0.313E-03 0.688E-03 0.106E-03
0.434E+02 -.547E+02 0.443E+02 -.440E+02 0.580E+02 -.488E+02 0.591E+00 -.322E+01 0.451E+01 0.192E-03 -.681E-03 -.126E-02
0.838E+02 0.144E+03 0.207E+03 -.877E+02 -.144E+03 -.241E+03 0.390E+01 -.895E+00 0.341E+02 0.639E-02 0.546E-02 0.142E-03
-.147E+03 -.378E+02 -.204E+03 0.143E+03 0.495E+02 0.237E+03 0.412E+01 -.117E+02 -.326E+02 0.541E-02 -.156E-02 0.282E-02
0.236E+02 -.118E+03 -.227E+03 -.467E+01 0.124E+03 0.256E+03 -.189E+02 -.513E+01 -.293E+02 0.108E-01 0.248E-02 -.205E-02
-----------------------------------------------------------------------------------------------
0.687E+01 0.931E+01 0.244E+02 -.568E-13 -.853E-13 0.568E-13 -.691E+01 -.935E+01 -.244E+02 0.376E-01 0.153E-01 -.203E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23655 10.45285 10.26473 -0.038501 -0.034370 -0.008080
6.40957 11.40808 8.67793 0.009904 0.000247 0.010380
6.91484 12.64894 8.60749 -0.002703 0.004944 -0.007372
5.23805 7.94859 10.65823 0.013074 0.015764 -0.006888
8.84777 9.72511 10.53515 0.005364 -0.010337 -0.032344
3.95874 11.59630 11.19649 0.010407 0.004625 0.001114
6.07954 10.93078 7.74802 -0.000735 -0.006646 -0.012292
7.00498 13.18813 7.65880 0.000109 0.003549 0.013174
7.26117 13.18504 9.49692 0.005312 -0.002116 -0.002926
6.12143 7.32387 10.87050 0.001699 -0.000672 0.004191
4.83380 8.31983 11.61459 -0.011319 -0.007075 0.013056
4.47647 7.32675 10.16627 -0.006059 -0.010664 0.003858
8.81080 8.62246 10.51152 -0.011500 0.005591 -0.000774
9.03587 10.09265 9.51136 0.003113 0.009761 0.005416
9.68566 10.03315 11.17708 0.007027 0.000504 0.002822
3.30158 10.71658 11.08924 -0.013594 -0.001455 -0.004844
3.63541 12.17193 12.07609 0.003233 -0.004258 -0.011159
3.84766 12.22964 10.29955 0.003495 0.011133 -0.000797
5.57572 9.01799 9.77373 0.006423 0.020225 0.004927
7.65143 10.26759 11.08411 0.010283 0.006023 0.018844
5.31477 11.20910 11.40317 0.004969 -0.004773 0.009694
-----------------------------------------------------------------------------------
total drift: -0.006527 -0.031530 0.004132
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5480939344 eV
energy without entropy= -116.5602962774 energy(sigma->0) = -116.55216138
d Force = 0.1868510E-03[ 0.596E-04, 0.314E-03] d Energy = 0.1866619E-03 0.189E-06
d Force =-0.2580484E+00[-0.255E+00,-0.261E+00] d Ewald =-0.2580477E+00-0.672E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000187 1 .order -0.000187 -0.000314 -0.000060
(g-gl).g = 0.107E-02 g.g = 0.105E-02 gl.gl = 0.947E-03
g(Force) = 0.105E-02 g(Stress)= 0.000E+00 ortho = 0.243E-04
gamma = 1.12777
trial = 0.29230
opt step = 0.36078 (harmonic = 0.36078) maximal distance =0.00362752
next E = -116.548101 (d E = -0.00019)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 261( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1207633E-04 (-0.3059533E-03)
number of electron 53.9999982 magnetization -0.0000001
augmentation part 2.4836871 magnetization 0.0000005
free energy = -0.116548103525E+03 energy without entropy= -0.116560302624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 261( 2) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.5929915E-06 (-0.3914202E-05)
number of electron 53.9999982 magnetization -0.0000001
augmentation part 2.4836871 magnetization 0.0000005
free energy = -0.116548104118E+03 energy without entropy= -0.116560305955E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4177 3 -58.8366 4 -59.5758 5 -59.5395
6 -59.5308 7 -41.8916 8 -42.0414 9 -42.0135 10 -41.8453
11 -41.8777 12 -41.8660 13 -41.7919 14 -41.8022 15 -41.7955
16 -41.8028 17 -41.8008 18 -41.7868 19 -80.3210 20 -80.2625
21 -80.2504
E-fermi : -6.0762 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 -25.4624 1.00000
2 -24.8034 1.00000
3 -24.7736 1.00000
4 -18.7755 1.00000
5 -17.1399 1.00000
6 -16.7094 1.00000
7 -16.4246 1.00000
8 -14.1573 1.00000
9 -12.9175 1.00000
10 -11.8473 1.00000
11 -11.5839 1.00000
12 -11.3757 1.00000
13 -10.8742 1.00000
14 -10.8322 1.00000
15 -10.6796 1.00000
16 -10.4870 1.00000
17 -10.4264 1.00000
18 -10.2305 1.00000
19 -9.6556 1.00000
20 -8.2952 1.00000
21 -7.7548 1.00000
22 -7.5460 1.00000
23 -6.8987 1.00000
24 -6.8045 1.00000
25 -6.6834 1.00008
26 -6.5997 1.00067
27 -6.2439 0.99925
28 -1.6135 -0.00000
29 -0.5454 0.00000
30 -0.1788 0.00000
31 -0.1569 0.00000
32 0.0459 0.00000
33 0.1026 0.00000
34 0.1071 0.00000
35 0.2345 0.00000
36 0.2948 0.00000
37 0.2969 0.00000
38 0.3706 0.00000
39 0.4540 0.00000
40 0.4615 0.00000
41 0.4642 0.00000
42 0.4796 0.00000
43 0.5024 0.00000
44 0.5178 0.00000
45 0.5523 0.00000
46 0.5914 0.00000
47 0.6560 0.00000
48 0.6712 0.00000
49 0.6873 0.00000
50 0.7090 0.00000
51 0.7492 0.00000
52 0.7953 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 -24.8034 1.00000
3 -24.7736 1.00000
4 -18.7755 1.00000
5 -17.1399 1.00000
6 -16.7094 1.00000
7 -16.4246 1.00000
8 -14.1573 1.00000
9 -12.9175 1.00000
10 -11.8473 1.00000
11 -11.5839 1.00000
12 -11.3757 1.00000
13 -10.8742 1.00000
14 -10.8322 1.00000
15 -10.6796 1.00000
16 -10.4870 1.00000
17 -10.4264 1.00000
18 -10.2305 1.00000
19 -9.6556 1.00000
20 -8.2952 1.00000
21 -7.7548 1.00000
22 -7.5460 1.00000
23 -6.8987 1.00000
24 -6.8045 1.00000
25 -6.6834 1.00008
26 -6.5997 1.00067
27 -6.2439 0.99925
28 -1.6135 -0.00000
29 -0.5453 0.00000
30 -0.1788 0.00000
31 -0.1569 0.00000
32 0.0458 0.00000
33 0.1026 0.00000
34 0.1071 0.00000
35 0.2345 0.00000
36 0.2948 0.00000
37 0.2969 0.00000
38 0.3706 0.00000
39 0.4540 0.00000
40 0.4615 0.00000
41 0.4642 0.00000
42 0.4796 0.00000
43 0.5024 0.00000
44 0.5178 0.00000
45 0.5523 0.00000
46 0.5914 0.00000
47 0.6560 0.00000
48 0.6712 0.00000
49 0.6873 0.00000
50 0.7090 0.00000
51 0.7492 0.00000
52 0.7953 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.000
27.406 38.252 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-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 -0.009 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
-0.000 -0.000 -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 -0.000
27.406 38.252 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-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 -0.009 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
-0.000 -0.000 -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 -0.675 1.230 -0.092 0.290 -0.519 0.041
-5.964 3.262 0.492 -0.906 0.067 -0.196 0.351 -0.028
-0.675 0.492 5.215 0.594 -0.002 -1.634 -0.305 -0.001
1.230 -0.906 0.594 5.395 0.251 -0.304 -1.685 -0.123
-0.092 0.067 -0.002 0.251 5.551 -0.001 -0.123 -1.788
0.290 -0.196 -1.634 -0.304 -0.001 0.536 0.133 0.000
-0.519 0.351 -0.305 -1.685 -0.123 0.133 0.548 0.052
0.041 -0.028 -0.001 -0.123 -1.788 0.000 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 1131.31505 2173.72925 1317.60510 -57.37779 -216.91031 -227.68986
Hartree 1709.04397 2762.83149 2068.41399 -61.11365 -190.19175 -192.18945
E(xc) -215.76327 -215.43725 -215.62189 0.21142 -0.01851 0.02539
Local -3399.43482 -5503.89066 -3959.98017 117.28989 409.48212 418.77016
n-local -88.37435 -93.62816 -95.47019 -2.46341 -1.59497 -1.79949
augment 13.70910 15.26331 15.68361 0.63171 0.21093 0.40334
Kinetic 845.59309 857.03765 865.23374 2.81745 -1.04542 2.44276
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9670851 -3.1502286 -3.1916503 -0.0043719 -0.0679168 -0.0371466
in kB -0.3961497 -0.4206021 -0.4261325 -0.0005837 -0.0090679 -0.0049596
external PRESSURE = -0.4142947 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.345E+02 0.516E+02 0.889E+01 0.353E+02 -.538E+02 -.352E-01 -.816E+00 0.215E+01 0.366E-02 0.210E-02 -.132E-02
0.183E+02 -.404E+01 0.141E+03 -.189E+02 0.172E+01 -.139E+03 0.673E+00 0.233E+01 -.221E+01 0.658E-02 0.392E-02 -.157E-02
-.641E+02 -.183E+03 0.904E+02 0.643E+02 0.184E+03 -.906E+02 -.166E+00 -.427E+00 0.141E+00 0.251E-02 -.242E-02 -.441E-03
0.799E+02 0.215E+03 -.759E+02 -.816E+02 -.220E+03 0.797E+02 0.164E+01 0.505E+01 -.384E+01 -.189E-02 -.351E-03 -.315E-02
-.231E+03 0.731E+02 0.234E+02 0.237E+03 -.755E+02 -.258E+02 -.578E+01 0.242E+01 0.230E+01 0.319E-02 0.410E-02 0.268E-03
0.221E+03 -.966E+02 -.362E+02 -.227E+03 0.986E+02 0.355E+02 0.629E+01 -.198E+01 0.692E+00 0.696E-03 0.127E-03 0.827E-04
0.193E+02 0.189E+02 0.806E+02 -.210E+02 -.214E+02 -.853E+02 0.169E+01 0.246E+01 0.474E+01 0.124E-02 0.502E-03 -.244E-03
-.118E+02 -.490E+02 0.630E+02 0.123E+02 0.518E+02 -.679E+02 -.460E+00 -.278E+01 0.492E+01 0.481E-03 -.256E-03 0.280E-03
-.302E+02 -.621E+02 -.304E+02 0.320E+02 0.649E+02 0.350E+02 -.180E+01 -.279E+01 -.464E+01 0.447E-03 -.124E-03 -.539E-04
-.391E+02 0.716E+02 -.211E+02 0.435E+02 -.748E+02 0.222E+02 -.445E+01 0.318E+01 -.109E+01 -.184E-03 -.693E-03 -.789E-03
0.395E+02 0.188E+02 -.692E+02 -.415E+02 -.169E+02 0.741E+02 0.205E+01 -.184E+01 -.487E+01 -.423E-03 -.158E-03 -.123E-03
0.563E+02 0.644E+02 0.224E+02 -.602E+02 -.676E+02 -.249E+02 0.391E+01 0.321E+01 0.253E+01 -.738E-03 0.428E-03 -.481E-03
-.358E+02 0.758E+02 0.192E+01 0.356E+02 -.814E+02 -.204E+01 0.150E+00 0.555E+01 0.122E+00 0.144E-02 0.994E-03 0.953E-03
-.526E+02 -.948E+01 0.621E+02 0.536E+02 0.113E+02 -.673E+02 -.100E+01 -.185E+01 0.515E+01 -.432E-04 0.241E-03 0.480E-03
-.799E+02 -.990E+01 -.379E+02 0.842E+02 0.115E+02 0.412E+02 -.431E+01 -.158E+01 -.331E+01 -.985E-04 0.137E-02 -.789E-03
0.762E+02 0.344E+02 -.297E+01 -.796E+02 -.388E+02 0.242E+01 0.334E+01 0.441E+01 0.538E+00 0.217E-03 0.126E-04 0.732E-03
0.463E+02 -.467E+02 -.592E+02 -.479E+02 0.497E+02 0.637E+02 0.166E+01 -.296E+01 -.452E+01 0.357E-03 0.243E-03 -.352E-03
0.434E+02 -.547E+02 0.443E+02 -.440E+02 0.580E+02 -.488E+02 0.590E+00 -.322E+01 0.451E+01 0.157E-03 -.618E-03 -.451E-03
0.838E+02 0.144E+03 0.207E+03 -.877E+02 -.144E+03 -.241E+03 0.391E+01 -.896E+00 0.341E+02 0.398E-02 0.220E-02 -.107E-02
-.147E+03 -.378E+02 -.204E+03 0.143E+03 0.495E+02 0.237E+03 0.411E+01 -.117E+02 -.326E+02 0.967E-02 -.193E-02 0.124E-02
0.236E+02 -.118E+03 -.227E+03 -.469E+01 0.123E+03 0.256E+03 -.189E+02 -.512E+01 -.293E+02 0.423E-02 0.386E-02 -.693E-03
-----------------------------------------------------------------------------------------------
0.687E+01 0.930E+01 0.244E+02 0.142E-13 -.284E-13 0.000E+00 -.692E+01 -.934E+01 -.244E+02 0.355E-01 0.135E-01 -.749E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23668 10.45302 10.26454 -0.049281 -0.039414 -0.003764
6.40926 11.40798 8.67793 0.017215 0.016910 0.006810
6.91477 12.64905 8.60745 -0.011251 -0.012339 -0.010091
5.23836 7.94869 10.65843 0.014836 0.014574 -0.007497
8.84755 9.72490 10.53517 0.008847 -0.010480 -0.038152
3.95879 11.59644 11.19650 0.008645 0.008149 0.000106
6.07927 10.93081 7.74801 -0.001443 -0.007747 -0.013630
7.00486 13.18815 7.65879 0.000541 0.005043 0.011009
7.26107 13.18490 9.49677 0.008200 0.002073 0.002974
6.12190 7.32421 10.87097 0.001917 -0.000072 0.003752
4.83388 8.31991 11.61466 -0.011624 -0.006372 0.013942
4.47715 7.32637 10.16653 -0.007103 -0.010520 0.003034
8.81016 8.62221 10.51068 -0.012008 0.007730 0.000772
9.03615 10.09291 9.51143 0.002226 0.008042 0.011403
9.68557 10.03210 11.17742 0.005089 0.000953 0.001927
3.30151 10.71689 11.08857 -0.012878 -0.002463 -0.004409
3.63523 12.17165 12.07643 0.005060 -0.005774 -0.014066
3.84784 12.23030 10.29978 0.004148 0.009611 0.001503
5.57575 9.01801 9.77374 0.007933 0.022147 0.005122
7.65132 10.26773 11.08404 0.014027 0.005688 0.020703
5.31474 11.20908 11.40313 0.006903 -0.005740 0.008553
-----------------------------------------------------------------------------------
total drift: -0.013424 -0.030485 0.006560
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5481041184 eV
energy without entropy= -116.5603059548 energy(sigma->0) = -116.55217140
d Force = 0.6174857E-05[-0.162E-05, 0.140E-04] d Energy = 0.1018403E-04-0.401E-05
d Force =-0.5971936E-01[-0.596E-01,-0.599E-01] d Ewald =-0.5971935E-01-0.883E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 262( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1092683E-03 (-0.1822008E-02)
number of electron 53.9999983 magnetization -0.0000001
augmentation part 2.4834023 magnetization 0.0000004
free energy = -0.116548212794E+03 energy without entropy= -0.116560410239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 262( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1421049E-04 (-0.2821030E-04)
number of electron 53.9999983 magnetization -0.0000001
augmentation part 2.4834721 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
1.3664
free energy = -0.116548227004E+03 energy without entropy= -0.116560424568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 262( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1262337E-05 (-0.1620973E-05)
number of electron 53.9999983 magnetization -0.0000001
augmentation part 2.4834721 magnetization -0.0000002
free energy = -0.116548228266E+03 energy without entropy= -0.116560428183E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4188 3 -58.8372 4 -59.5781 5 -59.5396
6 -59.5311 7 -41.8893 8 -42.0451 9 -42.0145 10 -41.8447
11 -41.8753 12 -41.8630 13 -41.7937 14 -41.8047 15 -41.7916
16 -41.7990 17 -41.8001 18 -41.7840 19 -80.3257 20 -80.2593
21 -80.2496
E-fermi : -6.0764 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 -25.4627 1.00000
2 -24.8043 1.00000
3 -24.7718 1.00000
4 -18.7763 1.00000
5 -17.1385 1.00000
6 -16.7103 1.00000
7 -16.4228 1.00000
8 -14.1589 1.00000
9 -12.9169 1.00000
10 -11.8493 1.00000
11 -11.5821 1.00000
12 -11.3757 1.00000
13 -10.8738 1.00000
14 -10.8327 1.00000
15 -10.6777 1.00000
16 -10.4862 1.00000
17 -10.4247 1.00000
18 -10.2274 1.00000
19 -9.6561 1.00000
20 -8.2963 1.00000
21 -7.7554 1.00000
22 -7.5472 1.00000
23 -6.8990 1.00000
24 -6.8052 1.00000
25 -6.6841 1.00008
26 -6.6000 1.00067
27 -6.2441 0.99925
28 -1.6153 -0.00000
29 -0.5450 0.00000
30 -0.1780 0.00000
31 -0.1578 0.00000
32 0.0458 0.00000
33 0.1036 0.00000
34 0.1082 0.00000
35 0.2363 0.00000
36 0.2947 0.00000
37 0.2962 0.00000
38 0.3714 0.00000
39 0.4558 0.00000
40 0.4615 0.00000
41 0.4651 0.00000
42 0.4798 0.00000
43 0.5036 0.00000
44 0.5187 0.00000
45 0.5523 0.00000
46 0.5914 0.00000
47 0.6554 0.00000
48 0.6718 0.00000
49 0.6870 0.00000
50 0.7082 0.00000
51 0.7494 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 -25.4627 1.00000
2 -24.8043 1.00000
3 -24.7718 1.00000
4 -18.7763 1.00000
5 -17.1385 1.00000
6 -16.7103 1.00000
7 -16.4228 1.00000
8 -14.1589 1.00000
9 -12.9169 1.00000
10 -11.8493 1.00000
11 -11.5821 1.00000
12 -11.3757 1.00000
13 -10.8738 1.00000
14 -10.8327 1.00000
15 -10.6777 1.00000
16 -10.4862 1.00000
17 -10.4247 1.00000
18 -10.2274 1.00000
19 -9.6561 1.00000
20 -8.2963 1.00000
21 -7.7554 1.00000
22 -7.5472 1.00000
23 -6.8990 1.00000
24 -6.8052 1.00000
25 -6.6841 1.00008
26 -6.6000 1.00067
27 -6.2441 0.99925
28 -1.6153 -0.00000
29 -0.5450 0.00000
30 -0.1780 0.00000
31 -0.1578 0.00000
32 0.0458 0.00000
33 0.1036 0.00000
34 0.1082 0.00000
35 0.2363 0.00000
36 0.2947 0.00000
37 0.2962 0.00000
38 0.3714 0.00000
39 0.4558 0.00000
40 0.4615 0.00000
41 0.4651 0.00000
42 0.4798 0.00000
43 0.5036 0.00000
44 0.5187 0.00000
45 0.5523 0.00000
46 0.5914 0.00000
47 0.6554 0.00000
48 0.6718 0.00000
49 0.6870 0.00000
50 0.7082 0.00000
51 0.7494 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.000
27.406 38.252 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-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 -0.009 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
-0.000 -0.000 -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 -0.000
27.406 38.252 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-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 -0.009 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
-0.000 -0.000 -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 -0.682 1.223 -0.101 0.293 -0.516 0.045
-5.964 3.262 0.497 -0.902 0.073 -0.197 0.350 -0.031
-0.682 0.497 5.222 0.596 0.003 -1.637 -0.305 -0.003
1.223 -0.902 0.596 5.395 0.249 -0.305 -1.685 -0.122
-0.101 0.073 0.003 0.249 5.544 -0.003 -0.122 -1.785
0.293 -0.197 -1.637 -0.305 -0.003 0.537 0.133 0.001
-0.516 0.350 -0.305 -1.685 -0.122 0.133 0.548 0.052
0.045 -0.031 -0.003 -0.122 -1.785 0.001 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 1130.68677 2174.20086 1317.90003 -57.69846 -217.04279 -227.72980
Hartree 1708.78832 2763.02845 2068.61721 -61.44862 -190.27019 -192.19288
E(xc) -215.75944 -215.43376 -215.61763 0.21072 -0.01894 0.02565
Local -3398.60920 -5504.53262 -3960.46884 117.93567 409.67691 418.80221
n-local -88.37824 -93.59531 -95.45507 -2.45524 -1.59180 -1.80166
augment 13.71114 15.26035 15.68144 0.63264 0.21052 0.40340
Kinetic 845.61558 856.98632 865.19426 2.82540 -1.03162 2.44639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0009210 -3.1415589 -3.2044632 0.0021109 -0.0679054 -0.0466878
in kB -0.4006673 -0.4194445 -0.4278432 0.0002818 -0.0090664 -0.0062335
external PRESSURE = -0.4159850 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.346E+02 0.516E+02 0.895E+01 0.354E+02 -.538E+02 -.482E-02 -.792E+00 0.217E+01 -.657E-04 -.879E-03 -.220E-02
0.183E+02 -.407E+01 0.141E+03 -.189E+02 0.176E+01 -.139E+03 0.671E+00 0.233E+01 -.223E+01 0.289E-02 0.753E-04 -.193E-02
-.641E+02 -.183E+03 0.905E+02 0.643E+02 0.184E+03 -.906E+02 -.166E+00 -.432E+00 0.146E+00 0.222E-02 -.138E-03 -.480E-03
0.799E+02 0.215E+03 -.759E+02 -.815E+02 -.220E+03 0.797E+02 0.164E+01 0.505E+01 -.384E+01 -.452E-02 -.101E-02 -.473E-02
-.231E+03 0.731E+02 0.235E+02 0.237E+03 -.756E+02 -.258E+02 -.576E+01 0.243E+01 0.231E+01 0.348E-02 0.273E-02 0.631E-03
0.220E+03 -.967E+02 -.362E+02 -.227E+03 0.987E+02 0.355E+02 0.628E+01 -.199E+01 0.687E+00 -.486E-03 -.289E-02 -.106E-02
0.193E+02 0.189E+02 0.806E+02 -.210E+02 -.214E+02 -.853E+02 0.169E+01 0.245E+01 0.473E+01 0.658E-03 -.845E-04 -.136E-04
-.118E+02 -.490E+02 0.630E+02 0.123E+02 0.518E+02 -.679E+02 -.461E+00 -.278E+01 0.492E+01 0.438E-03 0.492E-04 -.257E-04
-.302E+02 -.621E+02 -.304E+02 0.321E+02 0.649E+02 0.350E+02 -.180E+01 -.279E+01 -.464E+01 0.182E-03 0.202E-03 -.372E-03
-.391E+02 0.716E+02 -.211E+02 0.435E+02 -.747E+02 0.222E+02 -.445E+01 0.318E+01 -.109E+01 -.950E-03 -.792E-03 -.120E-02
0.395E+02 0.188E+02 -.692E+02 -.416E+02 -.170E+02 0.741E+02 0.206E+01 -.183E+01 -.487E+01 -.604E-03 -.459E-03 -.100E-02
0.563E+02 0.645E+02 0.224E+02 -.602E+02 -.677E+02 -.249E+02 0.391E+01 0.321E+01 0.252E+01 -.438E-03 0.957E-03 -.384E-03
-.358E+02 0.758E+02 0.201E+01 0.356E+02 -.814E+02 -.214E+01 0.156E+00 0.555E+01 0.128E+00 0.121E-02 -.691E-04 0.885E-03
-.526E+02 -.956E+01 0.621E+02 0.536E+02 0.114E+02 -.672E+02 -.101E+01 -.186E+01 0.515E+01 0.539E-04 0.877E-04 -.348E-03
-.798E+02 -.978E+01 -.379E+02 0.841E+02 0.113E+02 0.412E+02 -.431E+01 -.157E+01 -.331E+01 0.165E-03 0.124E-02 -.777E-03
0.762E+02 0.343E+02 -.288E+01 -.796E+02 -.387E+02 0.233E+01 0.334E+01 0.440E+01 0.546E+00 0.409E-03 -.504E-03 0.562E-03
0.463E+02 -.467E+02 -.592E+02 -.480E+02 0.496E+02 0.637E+02 0.167E+01 -.295E+01 -.453E+01 -.195E-04 0.188E-03 -.109E-03
0.433E+02 -.548E+02 0.443E+02 -.439E+02 0.580E+02 -.487E+02 0.589E+00 -.322E+01 0.450E+01 -.189E-03 -.103E-02 -.710E-03
0.840E+02 0.145E+03 0.207E+03 -.879E+02 -.144E+03 -.241E+03 0.393E+01 -.874E+00 0.342E+02 -.341E-02 -.955E-02 -.523E-02
-.147E+03 -.380E+02 -.204E+03 0.143E+03 0.497E+02 0.237E+03 0.410E+01 -.117E+02 -.326E+02 -.188E-02 -.780E-02 -.878E-02
0.237E+02 -.118E+03 -.227E+03 -.470E+01 0.123E+03 0.256E+03 -.190E+02 -.510E+01 -.293E+02 -.372E-03 0.137E-02 -.306E-02
-----------------------------------------------------------------------------------------------
0.689E+01 0.931E+01 0.245E+02 0.142E-13 0.853E-13 -.568E-13 -.690E+01 -.932E+01 -.244E+02 -.121E-02 -.183E-01 -.303E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23624 10.45283 10.26409 -0.028182 -0.020869 0.018317
6.40882 11.40802 8.67804 0.015185 0.018837 -0.012185
6.91444 12.64911 8.60722 -0.013475 -0.022358 -0.002038
5.23925 7.94911 10.65875 0.005153 0.002948 -0.001463
8.84720 9.72430 10.53466 0.012265 -0.001240 -0.018887
3.95902 11.59686 11.19651 -0.000147 0.005158 -0.007299
6.07866 10.93075 7.74780 0.001231 -0.002965 -0.004520
7.00460 13.18828 7.65892 0.000302 0.007601 0.002837
7.26098 13.18464 9.49649 0.009405 0.004942 0.006515
6.12296 7.32497 10.87206 0.002448 0.004916 0.001967
4.83387 8.32001 11.61502 -0.007945 -0.005691 0.007046
4.47856 7.32540 10.16714 -0.001385 -0.003292 0.004013
8.80859 8.62178 10.50885 -0.012984 0.005517 -0.000498
9.03679 10.09362 9.51174 0.001892 0.009314 0.007597
9.68545 10.02980 11.17819 -0.004458 -0.004038 -0.007017
3.30117 10.71754 11.08703 -0.006500 0.003497 -0.003360
3.63492 12.17098 12.07697 0.006740 -0.005678 -0.014059
3.84830 12.23189 10.30030 0.006377 0.006652 0.007615
5.57591 9.01838 9.77383 -0.000379 -0.000103 0.002735
7.65129 10.26813 11.08421 0.011237 0.002195 0.006773
5.31479 11.20895 11.40315 0.003220 -0.005343 0.005912
-----------------------------------------------------------------------------------
total drift: -0.013636 -0.032125 0.008457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5482282665 eV
energy without entropy= -116.5604281828 energy(sigma->0) = -116.55229491
d Force = 0.1207685E-03[ 0.872E-04, 0.154E-03] d Energy = 0.1241481E-03-0.338E-05
d Force =-0.1382687E+00[-0.138E+00,-0.139E+00] d Ewald =-0.1382685E+00-0.169E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000124 1 .order -0.000121 -0.000154 -0.000087
(g-gl).g = 0.513E-03 g.g = 0.516E-03 gl.gl = 0.105E-02
g(Force) = 0.516E-03 g(Stress)= 0.000E+00 ortho =-0.237E-04
gamma = 0.48989
trial = 0.30599
opt step = 0.70271 (harmonic = 0.70271) maximal distance =0.00364884
next E = -116.548281 (d E = -0.00018)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 263( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2021132E-04 (-0.3032638E-02)
number of electron 53.9999983 magnetization -0.0000001
augmentation part 2.4830805 magnetization -0.0000003
free energy = -0.116548247215E+03 energy without entropy= -0.116560441059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 263( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2521961E-04 (-0.4680275E-04)
number of electron 53.9999983 magnetization -0.0000001
augmentation part 2.4831807 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
1.3144
free energy = -0.116548272435E+03 energy without entropy= -0.116560465861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 263( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2647180E-06 (-0.2241318E-05)
number of electron 53.9999983 magnetization -0.0000001
augmentation part 2.4831807 magnetization 0.0000002
free energy = -0.116548272170E+03 energy without entropy= -0.116560468267E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4198 3 -58.8377 4 -59.5814 5 -59.5384
6 -59.5310 7 -41.8860 8 -42.0494 9 -42.0154 10 -41.8455
11 -41.8737 12 -41.8603 13 -41.7953 14 -41.8064 15 -41.7855
16 -41.7945 17 -41.7995 18 -41.7805 19 -80.3333 20 -80.2542
21 -80.2487
E-fermi : -6.0766 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 -25.4633 1.00000
2 -24.8065 1.00000
3 -24.7685 1.00000
4 -18.7766 1.00000
5 -17.1365 1.00000
6 -16.7121 1.00000
7 -16.4198 1.00000
8 -14.1609 1.00000
9 -12.9160 1.00000
10 -11.8525 1.00000
11 -11.5794 1.00000
12 -11.3753 1.00000
13 -10.8738 1.00000
14 -10.8334 1.00000
15 -10.6748 1.00000
16 -10.4849 1.00000
17 -10.4230 1.00000
18 -10.2229 1.00000
19 -9.6566 1.00000
20 -8.2976 1.00000
21 -7.7567 1.00000
22 -7.5488 1.00000
23 -6.8991 1.00000
24 -6.8060 1.00000
25 -6.6851 1.00007
26 -6.6004 1.00067
27 -6.2443 0.99926
28 -1.6172 -0.00000
29 -0.5453 0.00000
30 -0.1771 0.00000
31 -0.1590 0.00000
32 0.0454 0.00000
33 0.1039 0.00000
34 0.1106 0.00000
35 0.2402 0.00000
36 0.2941 0.00000
37 0.2965 0.00000
38 0.3718 0.00000
39 0.4590 0.00000
40 0.4601 0.00000
41 0.4668 0.00000
42 0.4789 0.00000
43 0.5034 0.00000
44 0.5194 0.00000
45 0.5546 0.00000
46 0.5922 0.00000
47 0.6559 0.00000
48 0.6712 0.00000
49 0.6882 0.00000
50 0.7084 0.00000
51 0.7510 0.00000
52 0.7942 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4633 1.00000
2 -24.8065 1.00000
3 -24.7685 1.00000
4 -18.7766 1.00000
5 -17.1365 1.00000
6 -16.7121 1.00000
7 -16.4198 1.00000
8 -14.1609 1.00000
9 -12.9160 1.00000
10 -11.8525 1.00000
11 -11.5794 1.00000
12 -11.3753 1.00000
13 -10.8738 1.00000
14 -10.8334 1.00000
15 -10.6748 1.00000
16 -10.4849 1.00000
17 -10.4230 1.00000
18 -10.2229 1.00000
19 -9.6566 1.00000
20 -8.2976 1.00000
21 -7.7567 1.00000
22 -7.5488 1.00000
23 -6.8991 1.00000
24 -6.8060 1.00000
25 -6.6851 1.00007
26 -6.6004 1.00067
27 -6.2443 0.99925
28 -1.6172 -0.00000
29 -0.5453 0.00000
30 -0.1770 0.00000
31 -0.1590 0.00000
32 0.0454 0.00000
33 0.1039 0.00000
34 0.1106 0.00000
35 0.2402 0.00000
36 0.2941 0.00000
37 0.2965 0.00000
38 0.3718 0.00000
39 0.4590 0.00000
40 0.4601 0.00000
41 0.4668 0.00000
42 0.4789 0.00000
43 0.5034 0.00000
44 0.5194 0.00000
45 0.5546 0.00000
46 0.5922 0.00000
47 0.6559 0.00000
48 0.6712 0.00000
49 0.6881 0.00000
50 0.7084 0.00000
51 0.7510 0.00000
52 0.7942 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.000
27.406 38.252 -0.005 0.011 -0.000 -0.009 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 -0.009 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
-0.000 -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 -0.007 0.015 -0.000
27.406 38.252 -0.005 0.011 -0.000 -0.009 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 -0.009 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
-0.000 -0.001 0.000 0.002 8.124 0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.576 -5.967 -0.691 1.213 -0.113 0.296 -0.513 0.050
-5.967 3.264 0.502 -0.896 0.080 -0.200 0.347 -0.033
-0.691 0.502 5.234 0.599 0.011 -1.642 -0.307 -0.006
1.213 -0.896 0.599 5.397 0.247 -0.306 -1.686 -0.122
-0.113 0.080 0.011 0.247 5.537 -0.006 -0.122 -1.783
0.296 -0.200 -1.642 -0.306 -0.006 0.539 0.134 0.002
-0.513 0.347 -0.307 -1.686 -0.122 0.134 0.548 0.051
0.050 -0.033 -0.006 -0.122 -1.783 0.002 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 1129.87097 2174.81219 1318.28155 -58.11379 -217.21497 -227.78102
Hartree 1708.45297 2763.28484 2068.87717 -61.88008 -190.36958 -192.19655
E(xc) -215.75457 -215.42924 -215.61220 0.20984 -0.01948 0.02596
Local -3397.53744 -5505.36372 -3961.09934 118.77124 409.92682 418.84148
n-local -88.38385 -93.55176 -95.43324 -2.44424 -1.58841 -1.80552
augment 13.71373 15.25649 15.67853 0.63384 0.21001 0.40343
Kinetic 845.64290 856.91845 865.14098 2.83527 -1.01451 2.45013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0511494 -3.1286130 -3.2223943 0.0120720 -0.0701231 -0.0620995
in kB -0.4073735 -0.4177161 -0.4302373 0.0016118 -0.0093625 -0.0082912
external PRESSURE = -0.4184423 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.907E+01 -.347E+02 0.516E+02 0.903E+01 0.354E+02 -.538E+02 0.343E-01 -.761E+00 0.220E+01 -.127E-02 -.211E-02 -.267E-02
0.183E+02 -.413E+01 0.141E+03 -.190E+02 0.182E+01 -.139E+03 0.669E+00 0.233E+01 -.224E+01 0.290E-02 -.961E-03 -.246E-02
-.641E+02 -.183E+03 0.905E+02 0.642E+02 0.184E+03 -.907E+02 -.166E+00 -.437E+00 0.152E+00 0.234E-02 -.648E-03 -.896E-03
0.798E+02 0.215E+03 -.759E+02 -.814E+02 -.220E+03 0.798E+02 0.163E+01 0.505E+01 -.385E+01 -.656E-02 -.244E-02 -.556E-02
-.231E+03 0.732E+02 0.235E+02 0.237E+03 -.756E+02 -.258E+02 -.575E+01 0.243E+01 0.232E+01 0.314E-02 0.275E-02 0.535E-03
0.220E+03 -.967E+02 -.362E+02 -.227E+03 0.987E+02 0.355E+02 0.627E+01 -.200E+01 0.680E+00 -.125E-02 -.444E-02 -.144E-02
0.193E+02 0.189E+02 0.805E+02 -.210E+02 -.213E+02 -.853E+02 0.169E+01 0.245E+01 0.472E+01 0.654E-03 -.369E-03 0.158E-04
-.118E+02 -.490E+02 0.630E+02 0.123E+02 0.518E+02 -.680E+02 -.462E+00 -.278E+01 0.492E+01 0.498E-03 0.522E-04 -.157E-03
-.303E+02 -.621E+02 -.304E+02 0.321E+02 0.649E+02 0.350E+02 -.181E+01 -.279E+01 -.464E+01 0.123E-03 0.277E-03 -.495E-03
-.391E+02 0.715E+02 -.212E+02 0.435E+02 -.747E+02 0.223E+02 -.445E+01 0.317E+01 -.109E+01 -.154E-02 -.110E-02 -.158E-02
0.395E+02 0.188E+02 -.692E+02 -.416E+02 -.170E+02 0.740E+02 0.206E+01 -.183E+01 -.486E+01 -.910E-03 -.782E-03 -.144E-02
0.562E+02 0.645E+02 0.224E+02 -.601E+02 -.678E+02 -.249E+02 0.390E+01 0.322E+01 0.252E+01 -.566E-03 0.119E-02 -.416E-03
-.357E+02 0.758E+02 0.213E+01 0.355E+02 -.814E+02 -.226E+01 0.163E+00 0.555E+01 0.136E+00 0.124E-02 -.354E-03 0.102E-02
-.527E+02 -.966E+01 0.621E+02 0.537E+02 0.115E+02 -.672E+02 -.101E+01 -.187E+01 0.515E+01 -.658E-04 -.430E-04 -.582E-03
-.798E+02 -.962E+01 -.379E+02 0.841E+02 0.112E+02 0.412E+02 -.430E+01 -.156E+01 -.331E+01 0.162E-03 0.145E-02 -.999E-03
0.763E+02 0.343E+02 -.276E+01 -.796E+02 -.386E+02 0.220E+01 0.334E+01 0.439E+01 0.555E+00 0.511E-03 -.830E-03 0.663E-03
0.463E+02 -.466E+02 -.592E+02 -.480E+02 0.495E+02 0.637E+02 0.167E+01 -.295E+01 -.453E+01 -.137E-03 0.817E-04 -.194E-03
0.433E+02 -.549E+02 0.442E+02 -.439E+02 0.581E+02 -.487E+02 0.587E+00 -.322E+01 0.449E+01 -.402E-03 -.149E-02 -.832E-03
0.841E+02 0.145E+03 0.207E+03 -.881E+02 -.144E+03 -.241E+03 0.396E+01 -.847E+00 0.342E+02 -.596E-02 -.139E-01 -.647E-02
-.147E+03 -.382E+02 -.204E+03 0.143E+03 0.500E+02 0.237E+03 0.408E+01 -.118E+02 -.326E+02 -.465E-02 -.117E-01 -.119E-01
0.237E+02 -.118E+03 -.227E+03 -.471E+01 0.123E+03 0.256E+03 -.190E+02 -.508E+01 -.293E+02 -.261E-02 0.339E-03 -.413E-02
-----------------------------------------------------------------------------------------------
0.688E+01 0.930E+01 0.245E+02 0.711E-13 0.426E-13 -.568E-13 -.688E+01 -.930E+01 -.244E+02 -.144E-01 -.350E-01 -.400E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23567 10.45258 10.26349 0.001415 0.004808 0.046851
6.40825 11.40806 8.67817 0.012581 0.020339 -0.036525
6.91402 12.64919 8.60693 -0.016095 -0.035305 0.009115
5.24040 7.94965 10.65918 -0.008853 -0.012183 0.004775
8.84674 9.72351 10.53399 0.016882 0.012616 0.006993
3.95932 11.59740 11.19653 -0.012067 0.001033 -0.017348
6.07787 10.93068 7.74752 0.005003 0.003151 0.007521
7.00427 13.18844 7.65910 0.000128 0.010975 -0.007893
7.26085 13.18431 9.49612 0.011003 0.008551 0.011303
6.12434 7.32596 10.87348 0.002689 0.010960 -0.000554
4.83386 8.32012 11.61548 -0.003098 -0.005200 -0.002231
4.48038 7.32413 10.16794 0.006312 0.006900 0.005699
8.80656 8.62122 10.50647 -0.013834 0.002319 -0.001307
9.03761 10.09454 9.51215 0.001498 0.010871 0.002645
9.68530 10.02682 11.17918 -0.017184 -0.009708 -0.019105
3.30072 10.71838 11.08503 0.002068 0.011217 -0.001404
3.63452 12.17010 12.07767 0.008862 -0.005449 -0.013887
3.84889 12.23395 10.30097 0.009115 0.002176 0.015622
5.57613 9.01887 9.77396 -0.012164 -0.029465 -0.002410
7.65126 10.26865 11.08443 0.007362 -0.003620 -0.011245
5.31484 11.20878 11.40319 -0.001622 -0.004987 0.003383
-----------------------------------------------------------------------------------
total drift: -0.014023 -0.030905 0.006446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5482721704 eV
energy without entropy= -116.5604682671 energy(sigma->0) = -116.55233754
d Force = 0.4729983E-04[-0.184E-04, 0.113E-03] d Energy = 0.4390387E-04 0.340E-05
d Force =-0.1770641E+00[-0.176E+00,-0.178E+00] d Ewald =-0.1770637E+00-0.373E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 264( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9114196E-04 (-0.2064490E-02)
number of electron 53.9999982 magnetization -0.0000001
augmentation part 2.4831355 magnetization 0.0000002
free energy = -0.116548363577E+03 energy without entropy= -0.116560566037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 264( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1210423E-04 (-0.2812289E-04)
number of electron 53.9999982 magnetization -0.0000001
augmentation part 2.4831553 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5436
1.5436
free energy = -0.116548375681E+03 energy without entropy= -0.116560574682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 264( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3932689E-05 (-0.2014889E-05)
number of electron 53.9999982 magnetization -0.0000001
augmentation part 2.4831553 magnetization -0.0000001
free energy = -0.116548379614E+03 energy without entropy= -0.116560581066E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4177 3 -58.8352 4 -59.5825 5 -59.5376
6 -59.5317 7 -41.8857 8 -42.0454 9 -42.0114 10 -41.8458
11 -41.8732 12 -41.8619 13 -41.7942 14 -41.8075 15 -41.7878
16 -41.7949 17 -41.8002 18 -41.7823 19 -80.3373 20 -80.2515
21 -80.2508
E-fermi : -6.0779 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 -25.4642 1.00000
2 -24.8086 1.00000
3 -24.7671 1.00000
4 -18.7789 1.00000
5 -17.1368 1.00000
6 -16.7132 1.00000
7 -16.4206 1.00000
8 -14.1575 1.00000
9 -12.9158 1.00000
10 -11.8542 1.00000
11 -11.5787 1.00000
12 -11.3738 1.00000
13 -10.8748 1.00000
14 -10.8341 1.00000
15 -10.6746 1.00000
16 -10.4846 1.00000
17 -10.4234 1.00000
18 -10.2219 1.00000
19 -9.6585 1.00000
20 -8.2952 1.00000
21 -7.7571 1.00000
22 -7.5501 1.00000
23 -6.9005 1.00000
24 -6.8063 1.00000
25 -6.6855 1.00008
26 -6.6013 1.00068
27 -6.2456 0.99925
28 -1.6117 -0.00000
29 -0.5463 0.00000
30 -0.1775 0.00000
31 -0.1603 0.00000
32 0.0454 0.00000
33 0.1027 0.00000
34 0.1102 0.00000
35 0.2404 0.00000
36 0.2937 0.00000
37 0.2974 0.00000
38 0.3707 0.00000
39 0.4586 0.00000
40 0.4601 0.00000
41 0.4673 0.00000
42 0.4767 0.00000
43 0.5030 0.00000
44 0.5175 0.00000
45 0.5564 0.00000
46 0.5932 0.00000
47 0.6525 0.00000
48 0.6682 0.00000
49 0.6886 0.00000
50 0.7089 0.00000
51 0.7533 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 -25.4642 1.00000
2 -24.8086 1.00000
3 -24.7671 1.00000
4 -18.7789 1.00000
5 -17.1368 1.00000
6 -16.7132 1.00000
7 -16.4206 1.00000
8 -14.1575 1.00000
9 -12.9158 1.00000
10 -11.8542 1.00000
11 -11.5787 1.00000
12 -11.3738 1.00000
13 -10.8748 1.00000
14 -10.8341 1.00000
15 -10.6746 1.00000
16 -10.4846 1.00000
17 -10.4234 1.00000
18 -10.2219 1.00000
19 -9.6585 1.00000
20 -8.2952 1.00000
21 -7.7571 1.00000
22 -7.5501 1.00000
23 -6.9005 1.00000
24 -6.8063 1.00000
25 -6.6856 1.00008
26 -6.6013 1.00068
27 -6.2456 0.99925
28 -1.6117 -0.00000
29 -0.5463 0.00000
30 -0.1775 0.00000
31 -0.1603 0.00000
32 0.0454 0.00000
33 0.1028 0.00000
34 0.1102 0.00000
35 0.2404 0.00000
36 0.2937 0.00000
37 0.2974 0.00000
38 0.3707 0.00000
39 0.4586 0.00000
40 0.4601 0.00000
41 0.4674 0.00000
42 0.4767 0.00000
43 0.5030 0.00000
44 0.5175 0.00000
45 0.5564 0.00000
46 0.5933 0.00000
47 0.6525 0.00000
48 0.6682 0.00000
49 0.6886 0.00000
50 0.7089 0.00000
51 0.7533 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 8.123 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 8.124
-0.007 -0.010 8.123 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 8.123 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 8.124
-0.007 -0.010 8.123 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
11.577 -5.968 -0.693 1.215 -0.120 0.297 -0.513 0.052
-5.968 3.264 0.503 -0.897 0.084 -0.200 0.348 -0.035
-0.693 0.503 5.238 0.604 0.012 -1.643 -0.308 -0.007
1.215 -0.897 0.604 5.396 0.245 -0.308 -1.685 -0.121
-0.120 0.084 0.012 0.245 5.536 -0.007 -0.120 -1.782
0.297 -0.200 -1.643 -0.308 -0.007 0.539 0.135 0.002
-0.513 0.348 -0.308 -1.685 -0.120 0.135 0.548 0.051
0.052 -0.035 -0.007 -0.121 -1.782 0.002 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 1129.40577 2175.28579 1318.40359 -58.44283 -217.26952 -227.76197
Hartree 1708.19484 2763.48713 2069.05102 -62.20124 -190.47723 -192.17429
E(xc) -215.75596 -215.42946 -215.61274 0.21006 -0.02029 0.02651
Local -3396.85411 -5505.97443 -3961.41016 119.43999 410.08554 418.80436
n-local -88.38959 -93.54681 -95.43864 -2.44835 -1.57285 -1.81014
augment 13.71461 15.25384 15.67675 0.63496 0.20902 0.40309
Kinetic 845.68068 856.90727 865.15008 2.84131 -1.01689 2.44146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0596175 -3.0725244 -3.2359559 0.0338979 -0.0622322 -0.0709711
in kB -0.4085041 -0.4102274 -0.4320479 0.0045259 -0.0083089 -0.0094757
external PRESSURE = -0.4169265 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.910E+01 -.347E+02 0.517E+02 0.906E+01 0.354E+02 -.538E+02 0.594E-01 -.752E+00 0.218E+01 -.147E-02 -.496E-03 -.106E-02
0.184E+02 -.397E+01 0.141E+03 -.190E+02 0.163E+01 -.139E+03 0.659E+00 0.231E+01 -.223E+01 -.391E-03 -.240E-02 0.226E-02
-.641E+02 -.183E+03 0.905E+02 0.643E+02 0.184E+03 -.907E+02 -.155E+00 -.415E+00 0.150E+00 0.665E-03 0.494E-03 0.564E-03
0.797E+02 0.215E+03 -.760E+02 -.814E+02 -.220E+03 0.799E+02 0.162E+01 0.505E+01 -.385E+01 -.416E-02 -.142E-02 -.200E-02
-.231E+03 0.732E+02 0.236E+02 0.237E+03 -.757E+02 -.259E+02 -.575E+01 0.243E+01 0.232E+01 0.104E-02 0.875E-03 0.714E-03
0.220E+03 -.968E+02 -.362E+02 -.227E+03 0.988E+02 0.355E+02 0.627E+01 -.200E+01 0.684E+00 -.988E-03 -.283E-02 0.909E-04
0.193E+02 0.189E+02 0.805E+02 -.210E+02 -.214E+02 -.853E+02 0.169E+01 0.245E+01 0.472E+01 0.121E-03 -.274E-03 0.353E-03
-.118E+02 -.491E+02 0.630E+02 0.123E+02 0.518E+02 -.679E+02 -.463E+00 -.278E+01 0.492E+01 0.121E-03 -.193E-03 0.229E-03
-.303E+02 -.621E+02 -.304E+02 0.321E+02 0.649E+02 0.350E+02 -.181E+01 -.279E+01 -.463E+01 -.312E-03 -.856E-04 -.369E-03
-.391E+02 0.715E+02 -.212E+02 0.435E+02 -.747E+02 0.223E+02 -.445E+01 0.317E+01 -.110E+01 -.938E-03 -.764E-03 -.848E-03
0.396E+02 0.188E+02 -.691E+02 -.416E+02 -.170E+02 0.740E+02 0.206E+01 -.182E+01 -.486E+01 -.573E-03 -.193E-03 -.693E-03
0.561E+02 0.646E+02 0.223E+02 -.600E+02 -.678E+02 -.248E+02 0.389E+01 0.322E+01 0.252E+01 -.613E-03 0.644E-03 -.309E-03
-.356E+02 0.759E+02 0.223E+01 0.354E+02 -.814E+02 -.238E+01 0.173E+00 0.555E+01 0.144E+00 0.862E-03 -.173E-03 0.840E-03
-.527E+02 -.974E+01 0.620E+02 0.537E+02 0.116E+02 -.672E+02 -.102E+01 -.188E+01 0.515E+01 -.796E-04 -.245E-03 -.270E-03
-.798E+02 -.949E+01 -.380E+02 0.841E+02 0.110E+02 0.413E+02 -.430E+01 -.155E+01 -.332E+01 0.292E-03 0.994E-03 -.281E-03
0.763E+02 0.342E+02 -.266E+01 -.796E+02 -.386E+02 0.210E+01 0.334E+01 0.439E+01 0.562E+00 0.257E-03 -.473E-03 0.655E-03
0.464E+02 -.465E+02 -.593E+02 -.480E+02 0.495E+02 0.638E+02 0.167E+01 -.294E+01 -.453E+01 -.139E-03 0.450E-05 -.116E-03
0.433E+02 -.550E+02 0.441E+02 -.438E+02 0.582E+02 -.486E+02 0.585E+00 -.323E+01 0.449E+01 -.445E-03 -.947E-03 -.457E-03
0.842E+02 0.145E+03 0.207E+03 -.882E+02 -.144E+03 -.242E+03 0.397E+01 -.841E+00 0.342E+02 -.201E-02 -.130E-02 -.117E-02
-.147E+03 -.383E+02 -.204E+03 0.143E+03 0.502E+02 0.237E+03 0.405E+01 -.118E+02 -.326E+02 -.310E-02 -.606E-02 -.270E-02
0.238E+02 -.118E+03 -.227E+03 -.482E+01 0.123E+03 0.256E+03 -.190E+02 -.507E+01 -.294E+02 -.402E-02 0.195E-02 -.924E-03
-----------------------------------------------------------------------------------------------
0.686E+01 0.930E+01 0.244E+02 0.284E-13 0.142E-13 0.568E-13 -.686E+01 -.931E+01 -.244E+02 -.159E-01 -.129E-01 -.549E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23521 10.45244 10.26368 0.023222 0.015872 0.035869
6.40795 11.40841 8.67774 -0.006253 -0.027877 -0.020499
6.91342 12.64873 8.60681 0.006654 0.016969 0.005459
5.24124 7.94993 10.65961 -0.014074 -0.020621 0.012963
8.84660 9.72304 10.53354 0.002996 0.010069 0.012835
3.95940 11.59788 11.19629 -0.011268 -0.004641 -0.012787
6.07728 10.93067 7.74740 0.005100 0.004264 0.006351
7.00399 13.18873 7.65913 -0.001537 0.005791 -0.002945
7.26090 13.18415 9.49597 0.006481 0.002035 0.005515
6.12555 7.32695 10.87467 0.002954 0.012811 -0.001162
4.83381 8.32014 11.61584 -0.000364 -0.004888 -0.007550
4.48201 7.32316 10.16870 0.006572 0.008472 0.004511
8.80464 8.62078 10.50445 -0.012115 0.004563 -0.002650
9.03834 10.09548 9.51254 0.002191 0.011784 -0.001190
9.68492 10.02416 11.17974 -0.013374 -0.008539 -0.016921
3.30038 10.71925 11.08333 0.005174 0.012310 -0.001777
3.63431 12.16927 12.07805 0.008513 -0.003639 -0.011625
3.84953 12.23573 10.30176 0.010394 0.003764 0.012024
5.57614 9.01884 9.77402 -0.013718 -0.031710 -0.005470
7.65133 10.26903 11.08445 0.006185 -0.006655 -0.018205
5.31487 11.20856 11.40326 -0.013734 -0.000134 0.007253
-----------------------------------------------------------------------------------
total drift: -0.012198 -0.030520 0.006022
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5483796139 eV
energy without entropy= -116.5605810656 energy(sigma->0) = -116.55244676
d Force = 0.1043279E-03[ 0.624E-04, 0.146E-03] d Energy = 0.1074436E-03-0.312E-05
d Force =-0.1304554E+00[-0.129E+00,-0.131E+00] d Ewald =-0.1304554E+00 0.757E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000107 1 .order -0.000104 -0.000146 -0.000062
(g-gl).g = 0.562E-03 g.g = 0.525E-03 gl.gl = 0.516E-03
g(Force) = 0.525E-03 g(Stress)= 0.000E+00 ortho =-0.464E-04
gamma = 1.08938
trial = 0.30805
opt step = 0.53703 (harmonic = 0.53703) maximal distance =0.00309414
next E = -116.548400 (d E = -0.00013)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 265( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1894762E-04 (-0.1139946E-02)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4831446 magnetization -0.0000006
free energy = -0.116548394629E+03 energy without entropy= -0.116560600556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 265( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6082866E-05 (-0.1549624E-04)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4831421 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5314
1.5314
free energy = -0.116548400712E+03 energy without entropy= -0.116560603705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 265( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3819002E-05 (-0.1258846E-05)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4831421 magnetization -0.0000001
free energy = -0.116548404531E+03 energy without entropy= -0.116560609398E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4166 3 -58.8337 4 -59.5835 5 -59.5371
6 -59.5327 7 -41.8849 8 -42.0421 9 -42.0079 10 -41.8459
11 -41.8725 12 -41.8624 13 -41.7937 14 -41.8082 15 -41.7892
16 -41.7957 17 -41.8015 18 -41.7841 19 -80.3388 20 -80.2499
21 -80.2522
E-fermi : -6.0787 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 -25.4648 1.00000
2 -24.8098 1.00000
3 -24.7661 1.00000
4 -18.7805 1.00000
5 -17.1372 1.00000
6 -16.7139 1.00000
7 -16.4214 1.00000
8 -14.1550 1.00000
9 -12.9157 1.00000
10 -11.8552 1.00000
11 -11.5784 1.00000
12 -11.3728 1.00000
13 -10.8755 1.00000
14 -10.8346 1.00000
15 -10.6745 1.00000
16 -10.4843 1.00000
17 -10.4238 1.00000
18 -10.2215 1.00000
19 -9.6597 1.00000
20 -8.2935 1.00000
21 -7.7571 1.00000
22 -7.5510 1.00000
23 -6.9016 1.00000
24 -6.8064 1.00000
25 -6.6858 1.00008
26 -6.6019 1.00068
27 -6.2464 0.99924
28 -1.6075 -0.00000
29 -0.5469 0.00000
30 -0.1790 0.00000
31 -0.1599 0.00000
32 0.0456 0.00000
33 0.1017 0.00000
34 0.1092 0.00000
35 0.2389 0.00000
36 0.2931 0.00000
37 0.2981 0.00000
38 0.3697 0.00000
39 0.4564 0.00000
40 0.4606 0.00000
41 0.4666 0.00000
42 0.4761 0.00000
43 0.5040 0.00000
44 0.5168 0.00000
45 0.5559 0.00000
46 0.5933 0.00000
47 0.6469 0.00000
48 0.6672 0.00000
49 0.6887 0.00000
50 0.7101 0.00000
51 0.7513 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 -25.4648 1.00000
2 -24.8098 1.00000
3 -24.7661 1.00000
4 -18.7805 1.00000
5 -17.1372 1.00000
6 -16.7139 1.00000
7 -16.4214 1.00000
8 -14.1550 1.00000
9 -12.9157 1.00000
10 -11.8552 1.00000
11 -11.5784 1.00000
12 -11.3728 1.00000
13 -10.8755 1.00000
14 -10.8346 1.00000
15 -10.6745 1.00000
16 -10.4843 1.00000
17 -10.4238 1.00000
18 -10.2215 1.00000
19 -9.6597 1.00000
20 -8.2935 1.00000
21 -7.7571 1.00000
22 -7.5510 1.00000
23 -6.9016 1.00000
24 -6.8064 1.00000
25 -6.6858 1.00008
26 -6.6019 1.00068
27 -6.2464 0.99924
28 -1.6075 -0.00000
29 -0.5469 0.00000
30 -0.1789 0.00000
31 -0.1599 0.00000
32 0.0456 0.00000
33 0.1017 0.00000
34 0.1092 0.00000
35 0.2388 0.00000
36 0.2932 0.00000
37 0.2981 0.00000
38 0.3697 0.00000
39 0.4564 0.00000
40 0.4606 0.00000
41 0.4666 0.00000
42 0.4762 0.00000
43 0.5040 0.00000
44 0.5168 0.00000
45 0.5559 0.00000
46 0.5933 0.00000
47 0.6469 0.00000
48 0.6672 0.00000
49 0.6887 0.00000
50 0.7101 0.00000
51 0.7513 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 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 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 8.124
-0.007 -0.010 8.123 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 8.123 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 8.124
-0.007 -0.010 8.123 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
11.577 -5.968 -0.694 1.218 -0.124 0.297 -0.514 0.054
-5.968 3.265 0.503 -0.898 0.086 -0.200 0.348 -0.036
-0.694 0.503 5.240 0.608 0.012 -1.644 -0.310 -0.007
1.218 -0.898 0.608 5.394 0.242 -0.309 -1.685 -0.120
-0.124 0.086 0.012 0.242 5.535 -0.007 -0.120 -1.782
0.297 -0.200 -1.644 -0.309 -0.007 0.540 0.135 0.002
-0.514 0.348 -0.310 -1.685 -0.120 0.135 0.548 0.051
0.054 -0.036 -0.007 -0.120 -1.782 0.002 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 1129.05925 2175.63754 1318.49408 -58.68723 -217.31015 -227.74755
Hartree 1708.00266 2763.63340 2069.18058 -62.44256 -190.55778 -192.15708
E(xc) -215.75732 -215.43000 -215.61344 0.21019 -0.02087 0.02692
Local -3396.34565 -5506.42461 -3961.64353 119.93973 410.20529 418.77602
n-local -88.39353 -93.54262 -95.44050 -2.45280 -1.56194 -1.81266
augment 13.71504 15.25159 15.67520 0.63580 0.20832 0.40284
Kinetic 845.70584 856.89715 865.15436 2.84667 -1.01869 2.43486
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0695618 -3.0334028 -3.2491045 0.0498013 -0.0558227 -0.0766607
in kB -0.4098319 -0.4050041 -0.4338035 0.0066492 -0.0074532 -0.0102353
external PRESSURE = -0.4162131 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.912E+01 -.347E+02 0.517E+02 0.908E+01 0.354E+02 -.538E+02 0.778E-01 -.745E+00 0.216E+01 -.171E-02 -.805E-03 -.360E-03
0.184E+02 -.386E+01 0.141E+03 -.191E+02 0.149E+01 -.139E+03 0.652E+00 0.230E+01 -.223E+01 -.641E-03 -.194E-02 0.187E-02
-.641E+02 -.184E+03 0.905E+02 0.643E+02 0.184E+03 -.907E+02 -.147E+00 -.400E+00 0.149E+00 0.270E-03 0.335E-03 0.737E-03
0.797E+02 0.215E+03 -.761E+02 -.813E+02 -.220E+03 0.799E+02 0.162E+01 0.504E+01 -.385E+01 -.293E-02 -.266E-03 -.179E-02
-.231E+03 0.733E+02 0.236E+02 0.237E+03 -.757E+02 -.259E+02 -.575E+01 0.243E+01 0.233E+01 0.108E-02 0.452E-03 0.456E-03
0.220E+03 -.968E+02 -.362E+02 -.227E+03 0.988E+02 0.355E+02 0.627E+01 -.201E+01 0.687E+00 -.106E-02 -.188E-02 0.164E-03
0.193E+02 0.189E+02 0.805E+02 -.210E+02 -.214E+02 -.852E+02 0.169E+01 0.245E+01 0.472E+01 -.241E-04 -.311E-03 0.232E-03
-.118E+02 -.491E+02 0.630E+02 0.123E+02 0.519E+02 -.679E+02 -.465E+00 -.279E+01 0.491E+01 0.657E-04 -.722E-04 0.118E-03
-.303E+02 -.621E+02 -.303E+02 0.321E+02 0.649E+02 0.350E+02 -.181E+01 -.279E+01 -.463E+01 -.243E-03 -.845E-05 -.974E-04
-.391E+02 0.715E+02 -.213E+02 0.436E+02 -.746E+02 0.224E+02 -.445E+01 0.317E+01 -.110E+01 -.641E-03 -.512E-03 -.606E-03
0.396E+02 0.188E+02 -.691E+02 -.417E+02 -.170E+02 0.740E+02 0.207E+01 -.182E+01 -.486E+01 -.451E-03 -.192E-04 -.455E-03
0.561E+02 0.647E+02 0.223E+02 -.599E+02 -.679E+02 -.248E+02 0.389E+01 0.323E+01 0.251E+01 -.495E-03 0.517E-03 -.259E-03
-.356E+02 0.759E+02 0.231E+01 0.354E+02 -.814E+02 -.246E+01 0.180E+00 0.555E+01 0.150E+00 0.637E-03 -.180E-03 0.597E-03
-.527E+02 -.981E+01 0.620E+02 0.538E+02 0.117E+02 -.671E+02 -.102E+01 -.188E+01 0.515E+01 -.232E-05 -.239E-03 -.166E-03
-.798E+02 -.939E+01 -.380E+02 0.841E+02 0.109E+02 0.414E+02 -.430E+01 -.154E+01 -.332E+01 0.234E-03 0.696E-03 -.203E-03
0.763E+02 0.342E+02 -.259E+01 -.796E+02 -.386E+02 0.202E+01 0.334E+01 0.439E+01 0.567E+00 0.159E-03 -.287E-03 0.497E-03
0.464E+02 -.465E+02 -.593E+02 -.480E+02 0.494E+02 0.638E+02 0.168E+01 -.294E+01 -.454E+01 -.141E-03 0.268E-05 -.112E-03
0.432E+02 -.550E+02 0.441E+02 -.438E+02 0.583E+02 -.486E+02 0.583E+00 -.324E+01 0.449E+01 -.419E-03 -.694E-03 -.218E-03
0.843E+02 0.145E+03 0.207E+03 -.883E+02 -.144E+03 -.242E+03 0.398E+01 -.837E+00 0.342E+02 -.186E-02 -.110E-02 -.767E-03
-.147E+03 -.385E+02 -.204E+03 0.143E+03 0.503E+02 0.237E+03 0.403E+01 -.118E+02 -.326E+02 -.277E-02 -.426E-02 -.160E-02
0.238E+02 -.118E+03 -.227E+03 -.490E+01 0.123E+03 0.256E+03 -.190E+02 -.507E+01 -.294E+02 -.317E-02 0.951E-03 -.239E-03
-----------------------------------------------------------------------------------------------
0.685E+01 0.930E+01 0.244E+02 -.426E-13 0.000E+00 0.114E-12 -.685E+01 -.932E+01 -.244E+02 -.141E-01 -.962E-02 -.220E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23486 10.45234 10.26383 0.038666 0.023529 0.026502
6.40774 11.40866 8.67743 -0.020711 -0.063927 -0.008482
6.91298 12.64839 8.60672 0.024296 0.056791 0.003094
5.24186 7.95014 10.65993 -0.017858 -0.026541 0.018823
8.84650 9.72268 10.53319 -0.007652 0.008567 0.016910
3.95945 11.59823 11.19611 -0.010564 -0.009072 -0.009228
6.07684 10.93066 7.74730 0.005149 0.005063 0.005256
7.00378 13.18896 7.65915 -0.002820 0.001680 0.001066
7.26095 13.18403 9.49586 0.003063 -0.003055 0.000873
6.12644 7.32769 10.87555 0.003484 0.013956 -0.001482
4.83377 8.32016 11.61611 0.001631 -0.004575 -0.011183
4.48322 7.32245 10.16927 0.006579 0.009368 0.003541
8.80320 8.62045 10.50294 -0.010744 0.006326 -0.003543
9.03887 10.09617 9.51282 0.002756 0.012554 -0.004059
9.68463 10.02218 11.18016 -0.010039 -0.007486 -0.015007
3.30012 10.71991 11.08206 0.007570 0.013084 -0.002002
3.63416 12.16866 12.07834 0.008360 -0.002271 -0.009936
3.85000 12.23705 10.30236 0.011429 0.005077 0.009302
5.57614 9.01883 9.77407 -0.015138 -0.033713 -0.007111
7.65139 10.26932 11.08446 0.005577 -0.009336 -0.023413
5.31489 11.20840 11.40332 -0.023035 0.003981 0.010083
-----------------------------------------------------------------------------------
total drift: -0.013318 -0.030943 0.005654
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5484045307 eV
energy without entropy= -116.5606093982 energy(sigma->0) = -116.55247282
d Force = 0.2267809E-04[-0.100E-05, 0.464E-04] d Energy = 0.2491680E-04-0.224E-05
d Force =-0.9572169E-01[-0.952E-01,-0.963E-01] d Ewald =-0.9572169E-01 0.615E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 266( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1171510E-03 (-0.1209552E-02)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4832034 magnetization 0.0000005
free energy = -0.116548517863E+03 energy without entropy= -0.116560721801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 266( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5944544E-05 (-0.1628911E-04)
number of electron 53.9999982 magnetization 0.0000001
augmentation part 2.4831396 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
1.4973
free energy = -0.116548523807E+03 energy without entropy= -0.116560725033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 266( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4148068E-05 (-0.1624079E-05)
number of electron 53.9999982 magnetization 0.0000001
augmentation part 2.4831396 magnetization -0.0000003
free energy = -0.116548527955E+03 energy without entropy= -0.116560729208E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4170 3 -58.8340 4 -59.5817 5 -59.5372
6 -59.5327 7 -41.8879 8 -42.0414 9 -42.0081 10 -41.8460
11 -41.8730 12 -41.8639 13 -41.7932 14 -41.8076 15 -41.7925
16 -41.7980 17 -41.8026 18 -41.7865 19 -80.3377 20 -80.2502
21 -80.2541
E-fermi : -6.0793 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 -25.4650 1.00000
2 -24.8096 1.00000
3 -24.7674 1.00000
4 -18.7782 1.00000
5 -17.1378 1.00000
6 -16.7136 1.00000
7 -16.4229 1.00000
8 -14.1554 1.00000
9 -12.9164 1.00000
10 -11.8545 1.00000
11 -11.5792 1.00000
12 -11.3726 1.00000
13 -10.8758 1.00000
14 -10.8344 1.00000
15 -10.6755 1.00000
16 -10.4845 1.00000
17 -10.4247 1.00000
18 -10.2228 1.00000
19 -9.6589 1.00000
20 -8.2942 1.00000
21 -7.7573 1.00000
22 -7.5508 1.00000
23 -6.9002 1.00000
24 -6.8069 1.00000
25 -6.6853 1.00008
26 -6.6031 1.00067
27 -6.2470 0.99925
28 -1.6080 -0.00000
29 -0.5470 0.00000
30 -0.1797 0.00000
31 -0.1586 0.00000
32 0.0463 0.00000
33 0.1014 0.00000
34 0.1086 0.00000
35 0.2367 0.00000
36 0.2930 0.00000
37 0.2999 0.00000
38 0.3692 0.00000
39 0.4553 0.00000
40 0.4611 0.00000
41 0.4665 0.00000
42 0.4774 0.00000
43 0.5044 0.00000
44 0.5173 0.00000
45 0.5543 0.00000
46 0.5938 0.00000
47 0.6455 0.00000
48 0.6682 0.00000
49 0.6891 0.00000
50 0.7106 0.00000
51 0.7494 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 -25.4650 1.00000
2 -24.8096 1.00000
3 -24.7674 1.00000
4 -18.7782 1.00000
5 -17.1378 1.00000
6 -16.7136 1.00000
7 -16.4229 1.00000
8 -14.1554 1.00000
9 -12.9164 1.00000
10 -11.8545 1.00000
11 -11.5792 1.00000
12 -11.3726 1.00000
13 -10.8758 1.00000
14 -10.8344 1.00000
15 -10.6755 1.00000
16 -10.4845 1.00000
17 -10.4247 1.00000
18 -10.2228 1.00000
19 -9.6589 1.00000
20 -8.2942 1.00000
21 -7.7573 1.00000
22 -7.5508 1.00000
23 -6.9002 1.00000
24 -6.8069 1.00000
25 -6.6853 1.00008
26 -6.6031 1.00067
27 -6.2470 0.99925
28 -1.6080 -0.00000
29 -0.5470 0.00000
30 -0.1797 0.00000
31 -0.1586 0.00000
32 0.0463 0.00000
33 0.1014 0.00000
34 0.1086 0.00000
35 0.2367 0.00000
36 0.2930 0.00000
37 0.2999 0.00000
38 0.3692 0.00000
39 0.4553 0.00000
40 0.4611 0.00000
41 0.4665 0.00000
42 0.4774 0.00000
43 0.5044 0.00000
44 0.5173 0.00000
45 0.5543 0.00000
46 0.5938 0.00000
47 0.6455 0.00000
48 0.6682 0.00000
49 0.6891 0.00000
50 0.7106 0.00000
51 0.7494 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 27.407 -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
11.575 -5.967 -0.690 1.222 -0.122 0.295 -0.516 0.053
-5.967 3.264 0.501 -0.901 0.085 -0.199 0.349 -0.035
-0.690 0.501 5.235 0.609 0.009 -1.642 -0.310 -0.006
1.222 -0.901 0.609 5.394 0.242 -0.310 -1.685 -0.119
-0.122 0.085 0.009 0.242 5.537 -0.006 -0.119 -1.783
0.295 -0.199 -1.642 -0.310 -0.006 0.539 0.135 0.002
-0.516 0.349 -0.310 -1.685 -0.119 0.135 0.548 0.051
0.053 -0.035 -0.006 -0.119 -1.783 0.002 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 1128.89829 2175.65142 1318.60086 -59.06672 -217.35871 -227.64975
Hartree 1707.80156 2763.74157 2069.22501 -62.67072 -190.63134 -192.13162
E(xc) -215.75841 -215.43038 -215.61413 0.21029 -0.02122 0.02725
Local -3395.97722 -5506.56075 -3961.77816 120.53100 410.33259 418.67123
n-local -88.39515 -93.55635 -95.44564 -2.46440 -1.55810 -1.81307
augment 13.71557 15.25199 15.67439 0.63720 0.20814 0.40205
Kinetic 845.70999 856.91042 865.15802 2.86300 -1.01817 2.42315
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0612371 -3.0479249 -3.2354970 0.0396515 -0.0468178 -0.0707618
in kB -0.4087204 -0.4069430 -0.4319867 0.0052941 -0.0062509 -0.0094477
external PRESSURE = -0.4158834 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.909E+01 -.347E+02 0.517E+02 0.905E+01 0.354E+02 -.538E+02 0.734E-01 -.753E+00 0.215E+01 0.196E-03 0.577E-03 0.159E-02
0.184E+02 -.387E+01 0.141E+03 -.191E+02 0.151E+01 -.139E+03 0.656E+00 0.231E+01 -.222E+01 0.916E-03 0.316E-03 0.259E-02
-.641E+02 -.183E+03 0.905E+02 0.642E+02 0.184E+03 -.906E+02 -.148E+00 -.405E+00 0.146E+00 0.391E-03 -.621E-03 0.144E-02
0.796E+02 0.215E+03 -.762E+02 -.813E+02 -.220E+03 0.800E+02 0.161E+01 0.504E+01 -.385E+01 -.242E-02 0.497E-04 -.867E-03
-.231E+03 0.733E+02 0.236E+02 0.236E+03 -.758E+02 -.260E+02 -.575E+01 0.243E+01 0.232E+01 0.506E-03 0.169E-02 0.193E-02
0.220E+03 -.968E+02 -.361E+02 -.227E+03 0.988E+02 0.354E+02 0.627E+01 -.201E+01 0.694E+00 -.322E-03 -.138E-02 0.102E-02
0.194E+02 0.189E+02 0.805E+02 -.210E+02 -.214E+02 -.853E+02 0.169E+01 0.246E+01 0.473E+01 0.555E-04 -.197E-03 -.157E-03
-.118E+02 -.491E+02 0.630E+02 0.123E+02 0.519E+02 -.679E+02 -.465E+00 -.279E+01 0.491E+01 0.186E-03 0.144E-03 -.139E-03
-.303E+02 -.621E+02 -.303E+02 0.321E+02 0.648E+02 0.350E+02 -.181E+01 -.278E+01 -.463E+01 0.139E-04 0.183E-03 0.462E-03
-.391E+02 0.715E+02 -.213E+02 0.436E+02 -.746E+02 0.224E+02 -.445E+01 0.316E+01 -.110E+01 -.356E-03 -.540E-03 -.414E-03
0.396E+02 0.188E+02 -.691E+02 -.417E+02 -.170E+02 0.740E+02 0.207E+01 -.182E+01 -.486E+01 -.392E-03 0.234E-03 -.795E-04
0.560E+02 0.647E+02 0.223E+02 -.599E+02 -.679E+02 -.248E+02 0.389E+01 0.324E+01 0.251E+01 -.698E-03 0.370E-03 -.277E-03
-.355E+02 0.759E+02 0.239E+01 0.353E+02 -.814E+02 -.256E+01 0.187E+00 0.555E+01 0.156E+00 0.805E-03 0.229E-03 0.936E-03
-.528E+02 -.987E+01 0.620E+02 0.538E+02 0.118E+02 -.671E+02 -.103E+01 -.189E+01 0.514E+01 -.329E-04 -.148E-03 0.321E-03
-.798E+02 -.929E+01 -.381E+02 0.841E+02 0.108E+02 0.414E+02 -.431E+01 -.153E+01 -.333E+01 0.117E-04 0.906E-03 -.221E-04
0.763E+02 0.342E+02 -.251E+01 -.796E+02 -.386E+02 0.194E+01 0.335E+01 0.439E+01 0.572E+00 0.133E-03 -.173E-03 0.755E-03
0.464E+02 -.464E+02 -.593E+02 -.481E+02 0.494E+02 0.639E+02 0.168E+01 -.293E+01 -.454E+01 -.308E-05 0.481E-04 -.756E-05
0.432E+02 -.551E+02 0.441E+02 -.437E+02 0.584E+02 -.485E+02 0.581E+00 -.325E+01 0.449E+01 -.348E-03 -.584E-03 -.946E-04
0.843E+02 0.145E+03 0.207E+03 -.883E+02 -.144E+03 -.242E+03 0.399E+01 -.842E+00 0.342E+02 0.160E-02 0.516E-02 0.224E-02
-.147E+03 -.386E+02 -.204E+03 0.143E+03 0.504E+02 0.237E+03 0.401E+01 -.119E+02 -.326E+02 -.832E-03 -.198E-02 0.370E-02
0.239E+02 -.118E+03 -.227E+03 -.495E+01 0.123E+03 0.257E+03 -.189E+02 -.506E+01 -.294E+02 0.129E-02 0.211E-02 -.496E-03
-----------------------------------------------------------------------------------------------
0.683E+01 0.931E+01 0.244E+02 -.426E-13 -.853E-13 -.568E-13 -.685E+01 -.934E+01 -.244E+02 0.698E-03 0.639E-02 0.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23482 10.45241 10.26418 0.035608 0.016388 0.008195
6.40735 11.40842 8.67704 -0.011154 -0.043045 0.010214
6.91272 12.64849 8.60666 0.018714 0.040659 0.000277
5.24236 7.95015 10.66040 -0.013788 -0.025738 0.019438
8.84634 9.72239 10.53298 -0.016132 0.003067 0.009035
3.95943 11.59852 11.19586 -0.006907 -0.007761 -0.003077
6.07643 10.93069 7.74725 0.001597 0.000106 -0.004475
7.00355 13.18920 7.65918 -0.003193 0.001630 0.000772
7.26101 13.18389 9.49576 0.002323 -0.003449 0.002364
6.12738 7.32855 10.87644 0.004023 0.012410 -0.000367
4.83374 8.32014 11.61630 0.001065 -0.003495 -0.009758
4.48451 7.32178 10.16987 0.001967 0.005019 0.001338
8.80166 8.62016 10.50137 -0.009086 0.008584 -0.004101
9.03944 10.09698 9.51308 0.002530 0.011293 -0.002475
9.68427 10.02010 11.18046 -0.002970 -0.004639 -0.008599
3.29992 10.72067 11.08075 0.005866 0.008754 -0.003286
3.63406 12.16801 12.07855 0.006591 -0.000854 -0.007782
3.85057 12.23843 10.30304 0.011451 0.006652 0.004580
5.57602 9.01854 9.77407 -0.010217 -0.022071 -0.003401
7.65150 10.26954 11.08429 0.006675 -0.008124 -0.020447
5.31473 11.20826 11.40346 -0.024961 0.004613 0.011552
-----------------------------------------------------------------------------------
total drift: -0.011843 -0.028933 0.003486
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5485279553 eV
energy without entropy= -116.5607292080 energy(sigma->0) = -116.55259504
d Force = 0.1216898E-03[ 0.104E-03, 0.139E-03] d Energy = 0.1234246E-03-0.173E-05
d Force = 0.4030438E-01[ 0.409E-01, 0.397E-01] d Ewald = 0.4030432E-01 0.679E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000123 1 .order -0.000122 -0.000139 -0.000104
(g-gl).g = 0.758E-03 g.g = 0.867E-03 gl.gl = 0.525E-03
g(Force) = 0.867E-03 g(Stress)= 0.000E+00 ortho =-0.438E-05
gamma = 1.44339
trial = 0.16183
opt step = 0.64284 (harmonic = 0.64284) maximal distance =0.00550350
next E = -116.548681 (d E = -0.00028)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 267( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7238165E-04 (-0.1073039E-01)
number of electron 53.9999982 magnetization 0.0000001
augmentation part 2.4832976 magnetization -0.0000006
free energy = -0.116548596189E+03 energy without entropy= -0.116560794934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 267( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7062431E-04 (-0.1400521E-03)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4831204 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5601
1.5601
free energy = -0.116548666813E+03 energy without entropy= -0.116560860471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 267( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7381817E-05 (-0.7919584E-05)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4831204 magnetization 0.0000003
free energy = -0.116548674195E+03 energy without entropy= -0.116560869806E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4169 3 -58.8339 4 -59.5765 5 -59.5382
6 -59.5330 7 -41.8979 8 -42.0403 9 -42.0093 10 -41.8456
11 -41.8734 12 -41.8661 13 -41.7926 14 -41.8063 15 -41.8020
16 -41.8036 17 -41.8051 18 -41.7930 19 -80.3332 20 -80.2542
21 -80.2591
E-fermi : -6.0814 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 -25.4656 1.00000
2 -24.8084 1.00000
3 -24.7718 1.00000
4 -18.7715 1.00000
5 -17.1398 1.00000
6 -16.7119 1.00000
7 -16.4277 1.00000
8 -14.1561 1.00000
9 -12.9185 1.00000
10 -11.8520 1.00000
11 -11.5817 1.00000
12 -11.3720 1.00000
13 -10.8762 1.00000
14 -10.8336 1.00000
15 -10.6787 1.00000
16 -10.4851 1.00000
17 -10.4269 1.00000
18 -10.2270 1.00000
19 -9.6561 1.00000
20 -8.2961 1.00000
21 -7.7574 1.00000
22 -7.5501 1.00000
23 -6.8960 1.00000
24 -6.8083 1.00000
25 -6.6842 1.00009
26 -6.6062 1.00065
27 -6.2491 0.99926
28 -1.6093 -0.00000
29 -0.5460 0.00000
30 -0.1797 0.00000
31 -0.1567 0.00000
32 0.0473 0.00000
33 0.1003 0.00000
34 0.1090 0.00000
35 0.2324 0.00000
36 0.2946 0.00000
37 0.3025 0.00000
38 0.3693 0.00000
39 0.4556 0.00000
40 0.4602 0.00000
41 0.4660 0.00000
42 0.4789 0.00000
43 0.5051 0.00000
44 0.5184 0.00000
45 0.5535 0.00000
46 0.5948 0.00000
47 0.6445 0.00000
48 0.6701 0.00000
49 0.6880 0.00000
50 0.7082 0.00000
51 0.7486 0.00000
52 0.7975 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 -24.8084 1.00000
3 -24.7718 1.00000
4 -18.7715 1.00000
5 -17.1398 1.00000
6 -16.7119 1.00000
7 -16.4277 1.00000
8 -14.1561 1.00000
9 -12.9185 1.00000
10 -11.8520 1.00000
11 -11.5817 1.00000
12 -11.3720 1.00000
13 -10.8762 1.00000
14 -10.8336 1.00000
15 -10.6787 1.00000
16 -10.4851 1.00000
17 -10.4269 1.00000
18 -10.2270 1.00000
19 -9.6561 1.00000
20 -8.2961 1.00000
21 -7.7574 1.00000
22 -7.5501 1.00000
23 -6.8960 1.00000
24 -6.8083 1.00000
25 -6.6842 1.00009
26 -6.6062 1.00065
27 -6.2491 0.99926
28 -1.6093 -0.00000
29 -0.5460 0.00000
30 -0.1796 0.00000
31 -0.1567 0.00000
32 0.0473 0.00000
33 0.1002 0.00000
34 0.1090 0.00000
35 0.2323 0.00000
36 0.2946 0.00000
37 0.3025 0.00000
38 0.3693 0.00000
39 0.4556 0.00000
40 0.4602 0.00000
41 0.4660 0.00000
42 0.4788 0.00000
43 0.5051 0.00000
44 0.5184 0.00000
45 0.5534 0.00000
46 0.5947 0.00000
47 0.6445 0.00000
48 0.6701 0.00000
49 0.6879 0.00000
50 0.7082 0.00000
51 0.7486 0.00000
52 0.7975 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.009 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 -0.009 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 -0.009 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 -0.009 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 -0.679 1.234 -0.116 0.291 -0.521 0.051
-5.962 3.261 0.494 -0.908 0.081 -0.196 0.352 -0.034
-0.679 0.494 5.221 0.612 0.001 -1.637 -0.311 -0.003
1.234 -0.908 0.612 5.391 0.240 -0.311 -1.684 -0.119
-0.116 0.081 0.001 0.240 5.543 -0.003 -0.118 -1.785
0.291 -0.196 -1.637 -0.311 -0.003 0.537 0.135 0.001
-0.521 0.352 -0.311 -1.684 -0.118 0.135 0.548 0.050
0.051 -0.034 -0.003 -0.119 -1.785 0.001 0.050 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 1128.41595 2175.69060 1318.91678 -60.19365 -217.50298 -227.35787
Hartree 1707.19740 2764.06328 2069.36056 -63.35089 -190.85243 -192.05315
E(xc) -215.76153 -215.43131 -215.61601 0.21057 -0.02230 0.02829
Local -3394.86694 -5506.96633 -3962.17642 122.28606 410.71293 418.35541
n-local -88.39826 -93.60124 -95.46518 -2.49641 -1.54419 -1.81398
augment 13.71740 15.25330 15.67226 0.64127 0.20758 0.39977
Kinetic 845.72344 856.94631 865.17041 2.90984 -1.01708 2.38835
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0284027 -3.1012453 -3.1934563 0.0067871 -0.0184724 -0.0531776
in kB -0.4043365 -0.4140621 -0.4263736 0.0009062 -0.0024663 -0.0071000
external PRESSURE = -0.4149241 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.901E+01 -.346E+02 0.517E+02 0.897E+01 0.354E+02 -.538E+02 0.608E-01 -.777E+00 0.209E+01 0.137E-02 0.276E-02 0.452E-02
0.184E+02 -.388E+01 0.141E+03 -.191E+02 0.155E+01 -.139E+03 0.667E+00 0.234E+01 -.218E+01 0.312E-02 0.967E-03 0.704E-02
-.639E+02 -.183E+03 0.904E+02 0.641E+02 0.184E+03 -.906E+02 -.146E+00 -.418E+00 0.141E+00 0.196E-02 -.746E-03 0.400E-02
0.795E+02 0.215E+03 -.764E+02 -.811E+02 -.220E+03 0.803E+02 0.161E+01 0.503E+01 -.385E+01 -.606E-02 0.804E-03 -.204E-02
-.231E+03 0.735E+02 0.237E+02 0.236E+03 -.759E+02 -.261E+02 -.577E+01 0.244E+01 0.232E+01 0.293E-02 0.537E-02 0.560E-02
0.220E+03 -.969E+02 -.359E+02 -.226E+03 0.989E+02 0.352E+02 0.628E+01 -.201E+01 0.712E+00 0.291E-03 -.368E-02 0.314E-02
0.194E+02 0.189E+02 0.806E+02 -.211E+02 -.214E+02 -.853E+02 0.170E+01 0.246E+01 0.474E+01 0.391E-03 -.282E-03 -.430E-03
-.118E+02 -.491E+02 0.629E+02 0.123E+02 0.519E+02 -.679E+02 -.465E+00 -.279E+01 0.491E+01 0.650E-03 0.480E-03 -.378E-03
-.304E+02 -.620E+02 -.303E+02 0.322E+02 0.648E+02 0.350E+02 -.182E+01 -.278E+01 -.463E+01 0.221E-03 0.625E-03 0.138E-02
-.392E+02 0.714E+02 -.214E+02 0.437E+02 -.745E+02 0.226E+02 -.446E+01 0.315E+01 -.111E+01 -.958E-03 -.135E-02 -.112E-02
0.397E+02 0.188E+02 -.691E+02 -.418E+02 -.170E+02 0.740E+02 0.208E+01 -.182E+01 -.485E+01 -.921E-03 0.722E-03 -.237E-03
0.559E+02 0.649E+02 0.223E+02 -.598E+02 -.681E+02 -.248E+02 0.389E+01 0.325E+01 0.252E+01 -.186E-02 0.120E-02 -.656E-03
-.353E+02 0.759E+02 0.265E+01 0.351E+02 -.814E+02 -.283E+01 0.208E+00 0.554E+01 0.176E+00 0.260E-02 0.918E-03 0.281E-02
-.529E+02 -.101E+02 0.619E+02 0.539E+02 0.120E+02 -.670E+02 -.104E+01 -.190E+01 0.513E+01 0.306E-04 -.278E-03 0.110E-02
-.798E+02 -.899E+01 -.382E+02 0.842E+02 0.105E+02 0.416E+02 -.432E+01 -.151E+01 -.335E+01 0.798E-04 0.282E-02 -.486E-04
0.764E+02 0.341E+02 -.229E+01 -.797E+02 -.385E+02 0.169E+01 0.336E+01 0.439E+01 0.588E+00 0.507E-03 -.384E-03 0.228E-02
0.464E+02 -.463E+02 -.594E+02 -.481E+02 0.492E+02 0.640E+02 0.168E+01 -.292E+01 -.455E+01 0.204E-03 0.206E-03 0.291E-04
0.431E+02 -.553E+02 0.439E+02 -.436E+02 0.586E+02 -.484E+02 0.573E+00 -.327E+01 0.448E+01 -.784E-03 -.161E-02 -.290E-03
0.844E+02 0.145E+03 0.208E+03 -.885E+02 -.144E+03 -.242E+03 0.401E+01 -.857E+00 0.343E+02 0.572E-02 0.146E-01 0.715E-02
-.147E+03 -.389E+02 -.204E+03 0.144E+03 0.508E+02 0.237E+03 0.395E+01 -.119E+02 -.325E+02 -.490E-03 -.504E-02 0.109E-01
0.240E+02 -.118E+03 -.227E+03 -.511E+01 0.123E+03 0.257E+03 -.189E+02 -.504E+01 -.294E+02 0.511E-02 0.818E-02 -.617E-03
-----------------------------------------------------------------------------------------------
0.681E+01 0.933E+01 0.244E+02 0.284E-13 0.000E+00 -.568E-13 -.683E+01 -.939E+01 -.244E+02 0.141E-01 0.263E-01 0.441E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23467 10.45265 10.26523 0.024417 -0.005743 -0.046638
6.40621 11.40771 8.67587 0.019352 0.017573 0.066415
6.91194 12.64877 8.60647 0.001364 -0.011457 -0.006414
5.24384 7.95016 10.66181 -0.001361 -0.022757 0.021270
8.84585 9.72152 10.53234 -0.040576 -0.013756 -0.015402
3.95936 11.59938 11.19510 0.003522 -0.003161 0.015014
6.07522 10.93078 7.74710 -0.009002 -0.014338 -0.033503
7.00285 13.18991 7.65928 -0.004213 0.001636 -0.000561
7.26121 13.18346 9.49545 0.000434 -0.003963 0.007062
6.13018 7.33112 10.87908 0.005938 0.007944 0.002832
4.83365 8.32008 11.61685 -0.000882 0.000331 -0.004938
4.48834 7.31982 10.17166 -0.012791 -0.008399 -0.006229
8.79707 8.61932 10.49672 -0.004127 0.016683 -0.005888
9.04113 10.09938 9.51385 0.001831 0.007572 0.002493
9.68317 10.01392 11.18138 0.017849 0.003795 0.010112
3.29931 10.72295 11.07685 0.000583 -0.004029 -0.007562
3.63379 12.16610 12.07919 0.001341 0.003819 -0.001548
3.85227 12.24255 10.30505 0.011593 0.011574 -0.009389
5.57568 9.01770 9.77405 0.004844 0.014559 0.007752
7.65180 10.27018 11.08378 0.009487 -0.004668 -0.009622
5.31425 11.20786 11.40387 -0.029602 0.006785 0.014744
-----------------------------------------------------------------------------------
total drift: -0.007508 -0.029311 0.002971
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5486741950 eV
energy without entropy= -116.5608698058 energy(sigma->0) = -116.55273940
d Force = 0.1510355E-03[-0.754E-05, 0.310E-03] d Energy = 0.1462397E-03 0.480E-05
d Force = 0.1272682E+00[ 0.133E+00, 0.122E+00] d Ewald = 0.1272665E+00 0.172E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 268( 1) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1387962E-03 (-0.3081750E-02)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4832544 magnetization 0.0000007
free energy = -0.116548805609E+03 energy without entropy= -0.116561014726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 268( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2065499E-04 (-0.4464605E-04)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4830831 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
1.3553
free energy = -0.116548826264E+03 energy without entropy= -0.116561033867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 268( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3521841E-05 (-0.2634393E-05)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4830831 magnetization -0.0000004
free energy = -0.116548829786E+03 energy without entropy= -0.116561036008E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4178 3 -58.8338 4 -59.5761 5 -59.5392
6 -59.5318 7 -41.8913 8 -42.0407 9 -42.0082 10 -41.8467
11 -41.8747 12 -41.8676 13 -41.7953 14 -41.8057 15 -41.8002
16 -41.8053 17 -41.8064 18 -41.7914 19 -80.3302 20 -80.2575
21 -80.2578
E-fermi : -6.0818 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 -25.4653 1.00000
2 -24.8068 1.00000
3 -24.7749 1.00000
4 -18.7703 1.00000
5 -17.1396 1.00000
6 -16.7118 1.00000
7 -16.4276 1.00000
8 -14.1553 1.00000
9 -12.9182 1.00000
10 -11.8501 1.00000
11 -11.5833 1.00000
12 -11.3717 1.00000
13 -10.8765 1.00000
14 -10.8342 1.00000
15 -10.6792 1.00000
16 -10.4866 1.00000
17 -10.4278 1.00000
18 -10.2282 1.00000
19 -9.6534 1.00000
20 -8.2963 1.00000
21 -7.7572 1.00000
22 -7.5494 1.00000
23 -6.8953 1.00000
24 -6.8082 1.00000
25 -6.6838 1.00009
26 -6.6058 1.00067
27 -6.2495 0.99924
28 -1.6102 -0.00000
29 -0.5450 0.00000
30 -0.1795 0.00000
31 -0.1553 0.00000
32 0.0470 0.00000
33 0.1008 0.00000
34 0.1100 0.00000
35 0.2320 0.00000
36 0.2940 0.00000
37 0.3023 0.00000
38 0.3701 0.00000
39 0.4542 0.00000
40 0.4602 0.00000
41 0.4662 0.00000
42 0.4798 0.00000
43 0.5055 0.00000
44 0.5192 0.00000
45 0.5520 0.00000
46 0.5936 0.00000
47 0.6475 0.00000
48 0.6704 0.00000
49 0.6866 0.00000
50 0.7075 0.00000
51 0.7488 0.00000
52 0.7989 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4653 1.00000
2 -24.8068 1.00000
3 -24.7749 1.00000
4 -18.7703 1.00000
5 -17.1396 1.00000
6 -16.7118 1.00000
7 -16.4276 1.00000
8 -14.1553 1.00000
9 -12.9182 1.00000
10 -11.8501 1.00000
11 -11.5833 1.00000
12 -11.3717 1.00000
13 -10.8765 1.00000
14 -10.8342 1.00000
15 -10.6792 1.00000
16 -10.4866 1.00000
17 -10.4278 1.00000
18 -10.2282 1.00000
19 -9.6535 1.00000
20 -8.2963 1.00000
21 -7.7572 1.00000
22 -7.5494 1.00000
23 -6.8953 1.00000
24 -6.8082 1.00000
25 -6.6838 1.00009
26 -6.6058 1.00067
27 -6.2495 0.99924
28 -1.6102 -0.00000
29 -0.5450 0.00000
30 -0.1795 0.00000
31 -0.1553 0.00000
32 0.0470 0.00000
33 0.1008 0.00000
34 0.1100 0.00000
35 0.2320 0.00000
36 0.2940 0.00000
37 0.3023 0.00000
38 0.3701 0.00000
39 0.4542 0.00000
40 0.4602 0.00000
41 0.4662 0.00000
42 0.4798 0.00000
43 0.5055 0.00000
44 0.5192 0.00000
45 0.5520 0.00000
46 0.5936 0.00000
47 0.6476 0.00000
48 0.6704 0.00000
49 0.6866 0.00000
50 0.7075 0.00000
51 0.7488 0.00000
52 0.7989 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.022 -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 -0.009 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.022 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
19.639 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.022 -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 -0.009 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.022 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
11.556 -5.956 -0.678 1.232 -0.108 0.291 -0.519 0.048
-5.956 3.258 0.493 -0.907 0.077 -0.196 0.351 -0.032
-0.678 0.493 5.214 0.608 0.001 -1.634 -0.309 -0.003
1.232 -0.907 0.608 5.386 0.242 -0.309 -1.682 -0.120
-0.108 0.077 0.001 0.242 5.542 -0.003 -0.119 -1.785
0.291 -0.196 -1.634 -0.309 -0.003 0.536 0.135 0.001
-0.519 0.351 -0.309 -1.682 -0.119 0.135 0.547 0.051
0.048 -0.032 -0.003 -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 1128.24386 2175.85202 1318.92373 -60.80792 -217.83255 -227.33800
Hartree 1706.95734 2764.25808 2069.38488 -63.74666 -191.01043 -192.10726
E(xc) -215.76126 -215.43134 -215.61582 0.20988 -0.02209 0.02832
Local -3394.43945 -5507.33088 -3962.21290 123.25658 411.18285 418.39753
n-local -88.40766 -93.60676 -95.46315 -2.49820 -1.55618 -1.80631
augment 13.71777 15.25265 15.67063 0.64300 0.20849 0.39849
Kinetic 845.72803 856.94310 865.15609 2.92665 -0.99474 2.37419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0172142 -3.1189890 -3.2123981 -0.0166809 -0.0246637 -0.0530325
in kB -0.4028427 -0.4164311 -0.4289026 -0.0022271 -0.0032930 -0.0070806
external PRESSURE = -0.4160588 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.892E+01 -.346E+02 0.516E+02 0.889E+01 0.354E+02 -.538E+02 0.345E-01 -.776E+00 0.212E+01 0.274E-02 0.169E-02 0.214E-02
0.185E+02 -.388E+01 0.141E+03 -.191E+02 0.155E+01 -.139E+03 0.661E+00 0.235E+01 -.220E+01 0.288E-02 0.957E-03 -.633E-03
-.639E+02 -.183E+03 0.904E+02 0.640E+02 0.184E+03 -.906E+02 -.146E+00 -.417E+00 0.146E+00 0.215E-02 -.101E-03 0.969E-03
0.794E+02 0.215E+03 -.765E+02 -.810E+02 -.220E+03 0.804E+02 0.161E+01 0.503E+01 -.386E+01 -.297E-02 0.657E-03 -.284E-02
-.231E+03 0.736E+02 0.238E+02 0.236E+03 -.760E+02 -.262E+02 -.576E+01 0.245E+01 0.232E+01 0.288E-02 0.448E-02 0.429E-02
0.220E+03 -.969E+02 -.358E+02 -.227E+03 0.989E+02 0.351E+02 0.628E+01 -.201E+01 0.713E+00 0.651E-03 -.228E-02 0.703E-03
0.194E+02 0.189E+02 0.805E+02 -.211E+02 -.214E+02 -.853E+02 0.170E+01 0.246E+01 0.473E+01 0.943E-03 0.620E-03 0.561E-03
-.118E+02 -.491E+02 0.629E+02 0.123E+02 0.519E+02 -.678E+02 -.465E+00 -.279E+01 0.491E+01 0.494E-03 -.162E-03 0.421E-03
-.304E+02 -.620E+02 -.303E+02 0.322E+02 0.648E+02 0.350E+02 -.182E+01 -.278E+01 -.463E+01 0.988E-04 -.740E-04 0.785E-04
-.393E+02 0.713E+02 -.215E+02 0.438E+02 -.745E+02 0.226E+02 -.447E+01 0.315E+01 -.111E+01 -.840E-04 -.104E-02 -.711E-03
0.397E+02 0.188E+02 -.691E+02 -.418E+02 -.170E+02 0.740E+02 0.209E+01 -.183E+01 -.485E+01 -.517E-03 0.391E-03 0.146E-03
0.559E+02 0.649E+02 0.223E+02 -.598E+02 -.682E+02 -.248E+02 0.388E+01 0.326E+01 0.252E+01 -.114E-02 0.625E-03 -.574E-03
-.353E+02 0.759E+02 0.278E+01 0.350E+02 -.815E+02 -.297E+01 0.217E+00 0.555E+01 0.186E+00 0.158E-02 0.376E-03 0.188E-02
-.529E+02 -.102E+02 0.618E+02 0.540E+02 0.121E+02 -.669E+02 -.104E+01 -.191E+01 0.513E+01 -.144E-03 0.559E-04 0.649E-03
-.798E+02 -.882E+01 -.383E+02 0.842E+02 0.103E+02 0.416E+02 -.432E+01 -.150E+01 -.335E+01 -.446E-03 0.171E-02 -.254E-03
0.764E+02 0.341E+02 -.216E+01 -.798E+02 -.385E+02 0.155E+01 0.336E+01 0.439E+01 0.598E+00 0.231E-03 -.654E-03 0.132E-02
0.465E+02 -.463E+02 -.595E+02 -.481E+02 0.492E+02 0.641E+02 0.168E+01 -.292E+01 -.456E+01 0.109E-03 0.386E-03 0.417E-03
0.430E+02 -.554E+02 0.439E+02 -.435E+02 0.587E+02 -.484E+02 0.568E+00 -.328E+01 0.447E+01 -.247E-03 -.920E-03 -.570E-03
0.846E+02 0.145E+03 0.208E+03 -.886E+02 -.144E+03 -.242E+03 0.405E+01 -.843E+00 0.343E+02 0.558E-02 0.621E-02 0.248E-02
-.147E+03 -.392E+02 -.204E+03 0.144E+03 0.511E+02 0.237E+03 0.394E+01 -.119E+02 -.325E+02 -.347E-02 -.133E-02 0.787E-02
0.239E+02 -.118E+03 -.227E+03 -.502E+01 0.123E+03 0.257E+03 -.189E+02 -.500E+01 -.294E+02 0.164E-01 0.155E-03 -.720E-02
-----------------------------------------------------------------------------------------------
0.681E+01 0.931E+01 0.244E+02 -.853E-13 0.284E-13 -.171E-12 -.685E+01 -.936E+01 -.244E+02 0.277E-01 0.118E-01 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23488 10.45270 10.26522 0.002947 -0.009711 -0.038932
6.40585 11.40755 8.67606 0.016233 0.021182 0.041522
6.91156 12.64878 8.60630 0.000543 -0.016431 0.000325
5.24458 7.94990 10.66277 0.003417 -0.011409 0.009169
8.84513 9.72092 10.53183 -0.021502 -0.006916 -0.015257
3.95936 11.59978 11.19489 0.002148 0.004706 0.010180
6.07450 10.93066 7.74663 -0.004417 -0.007913 -0.016242
7.00245 13.19029 7.65932 -0.005382 -0.000003 -0.001578
7.26131 13.18320 9.49538 -0.000654 -0.004190 0.005005
6.13167 7.33251 10.88046 0.010141 0.002235 0.005789
4.83360 8.32006 11.61707 -0.003093 0.002833 0.002318
4.49014 7.31873 10.17250 -0.015977 -0.012999 -0.007291
8.79469 8.61908 10.49429 -0.003600 0.010128 -0.007750
9.04201 10.10069 9.51427 0.000699 0.005002 0.003866
9.68282 10.01083 11.18196 0.012727 0.001556 0.006870
3.29901 10.72406 11.07478 -0.002157 -0.008198 -0.008927
3.63367 12.16517 12.07949 -0.003409 0.007586 0.004488
3.85327 12.24478 10.30597 0.011001 0.009713 -0.009279
5.57556 9.01744 9.77413 0.007739 0.017744 0.015511
7.65207 10.27046 11.08342 0.000105 -0.000347 -0.004061
5.31367 11.20774 11.40425 -0.007510 -0.004568 0.004274
-----------------------------------------------------------------------------------
total drift: -0.010737 -0.031630 -0.000333
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5488297863 eV
energy without entropy= -116.5610360077 energy(sigma->0) = -116.55289853
d Force = 0.1528071E-03[ 0.122E-03, 0.184E-03] d Energy = 0.1555912E-03-0.278E-05
d Force = 0.3728374E-02[ 0.519E-02, 0.227E-02] d Ewald = 0.3728253E-02 0.121E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000156 1 .order -0.000153 -0.000184 -0.000122
(g-gl).g = 0.880E-03 g.g = 0.781E-03 gl.gl = 0.867E-03
g(Force) = 0.781E-03 g(Stress)= 0.000E+00 ortho =-0.157E-04
gamma = 1.01552
trial = 0.24055
opt step = 0.70920 (harmonic = 0.70920) maximal distance =0.00656183
next E = -116.548945 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 269( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7361677E-05 (-0.1181390E-01)
number of electron 53.9999981 magnetization 0.0000001
augmentation part 2.4831982 magnetization -0.0000010
free energy = -0.116548833626E+03 energy without entropy= -0.116561065038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 269( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8591306E-04 (-0.1645504E-03)
number of electron 53.9999981 magnetization 0.0000000
augmentation part 2.4829275 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
1.3786
free energy = -0.116548919539E+03 energy without entropy= -0.116561150592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 269( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5327322E-05 (-0.8084912E-05)
number of electron 53.9999981 magnetization 0.0000000
augmentation part 2.4829275 magnetization 0.0000004
free energy = -0.116548924867E+03 energy without entropy= -0.116561154915E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7859 2 -58.4215 3 -58.8365 4 -59.5738 5 -59.5405
6 -59.5276 7 -41.8824 8 -42.0431 9 -42.0066 10 -41.8524
11 -41.8798 12 -41.8700 13 -41.8008 14 -41.8041 15 -41.7944
16 -41.8057 17 -41.8070 18 -41.7879 19 -80.3270 20 -80.2640
21 -80.2551
E-fermi : -6.0827 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 -25.4649 1.00000
2 -24.8060 1.00000
3 -24.7787 1.00000
4 -18.7697 1.00000
5 -17.1388 1.00000
6 -16.7120 1.00000
7 -16.4264 1.00000
8 -14.1556 1.00000
9 -12.9180 1.00000
10 -11.8471 1.00000
11 -11.5856 1.00000
12 -11.3720 1.00000
13 -10.8772 1.00000
14 -10.8359 1.00000
15 -10.6795 1.00000
16 -10.4893 1.00000
17 -10.4292 1.00000
18 -10.2296 1.00000
19 -9.6499 1.00000
20 -8.2972 1.00000
21 -7.7575 1.00000
22 -7.5481 1.00000
23 -6.8951 1.00000
24 -6.8083 1.00000
25 -6.6835 1.00009
26 -6.6049 1.00070
27 -6.2504 0.99921
28 -1.6134 -0.00000
29 -0.5438 0.00000
30 -0.1772 0.00000
31 -0.1562 0.00000
32 0.0464 0.00000
33 0.1031 0.00000
34 0.1122 0.00000
35 0.2333 0.00000
36 0.2929 0.00000
37 0.2994 0.00000
38 0.3695 0.00000
39 0.4542 0.00000
40 0.4618 0.00000
41 0.4677 0.00000
42 0.4793 0.00000
43 0.5050 0.00000
44 0.5198 0.00000
45 0.5481 0.00000
46 0.5896 0.00000
47 0.6524 0.00000
48 0.6706 0.00000
49 0.6867 0.00000
50 0.7049 0.00000
51 0.7504 0.00000
52 0.7988 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 -24.8060 1.00000
3 -24.7787 1.00000
4 -18.7697 1.00000
5 -17.1388 1.00000
6 -16.7120 1.00000
7 -16.4264 1.00000
8 -14.1556 1.00000
9 -12.9180 1.00000
10 -11.8471 1.00000
11 -11.5856 1.00000
12 -11.3720 1.00000
13 -10.8772 1.00000
14 -10.8359 1.00000
15 -10.6795 1.00000
16 -10.4893 1.00000
17 -10.4292 1.00000
18 -10.2296 1.00000
19 -9.6499 1.00000
20 -8.2972 1.00000
21 -7.7575 1.00000
22 -7.5481 1.00000
23 -6.8951 1.00000
24 -6.8083 1.00000
25 -6.6835 1.00009
26 -6.6049 1.00070
27 -6.2504 0.99921
28 -1.6133 -0.00000
29 -0.5438 0.00000
30 -0.1771 0.00000
31 -0.1562 0.00000
32 0.0464 0.00000
33 0.1031 0.00000
34 0.1122 0.00000
35 0.2333 0.00000
36 0.2929 0.00000
37 0.2994 0.00000
38 0.3695 0.00000
39 0.4542 0.00000
40 0.4617 0.00000
41 0.4677 0.00000
42 0.4793 0.00000
43 0.5050 0.00000
44 0.5198 0.00000
45 0.5481 0.00000
46 0.5895 0.00000
47 0.6523 0.00000
48 0.6706 0.00000
49 0.6867 0.00000
50 0.7048 0.00000
51 0.7504 0.00000
52 0.7988 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.639 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.022 -0.000
-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 -0.009 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.022 0.004 8.123 0.002 0.008 15.164 0.003
-0.000 -0.000 -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 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.022 -0.000
-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 -0.009 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.022 0.004 8.123 0.002 0.008 15.164 0.003
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.540 -5.946 -0.678 1.223 -0.095 0.291 -0.516 0.043
-5.946 3.252 0.493 -0.902 0.069 -0.196 0.349 -0.029
-0.678 0.493 5.203 0.598 0.002 -1.630 -0.306 -0.003
1.223 -0.902 0.598 5.380 0.248 -0.306 -1.680 -0.122
-0.095 0.069 0.002 0.248 5.541 -0.003 -0.121 -1.784
0.291 -0.196 -1.630 -0.306 -0.003 0.535 0.134 0.001
-0.516 0.349 -0.306 -1.680 -0.121 0.134 0.546 0.051
0.043 -0.029 -0.003 -0.122 -1.784 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 1127.90295 2176.16596 1318.93506 -62.00221 -218.47201 -227.29713
Hartree 1706.47201 2764.65108 2069.44186 -64.51815 -191.32784 -192.21130
E(xc) -215.75887 -215.42916 -215.61366 0.20859 -0.02183 0.02850
Local -3393.58232 -5508.04889 -3962.29649 125.14565 412.10224 418.47237
n-local -88.42382 -93.61493 -95.45811 -2.49954 -1.57975 -1.79098
augment 13.71934 15.25224 15.66813 0.64654 0.21009 0.39600
Kinetic 845.74388 856.93894 865.13026 2.96015 -0.94844 2.34751
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9826863 -3.1406073 -3.2487902 -0.0589722 -0.0375566 -0.0550270
in kB -0.3982327 -0.4193175 -0.4337615 -0.0078737 -0.0050144 -0.0073469
external PRESSURE = -0.4171039 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.876E+01 -.347E+02 0.514E+02 0.873E+01 0.354E+02 -.536E+02 -.169E-01 -.773E+00 0.216E+01 0.481E-02 0.243E-02 0.262E-02
0.185E+02 -.389E+01 0.142E+03 -.192E+02 0.156E+01 -.139E+03 0.659E+00 0.236E+01 -.222E+01 0.615E-02 0.130E-02 -.956E-03
-.638E+02 -.183E+03 0.905E+02 0.639E+02 0.184E+03 -.907E+02 -.142E+00 -.422E+00 0.158E+00 0.491E-02 -.248E-03 0.124E-02
0.792E+02 0.214E+03 -.766E+02 -.808E+02 -.219E+03 0.805E+02 0.160E+01 0.504E+01 -.387E+01 -.664E-02 -.955E-04 -.604E-02
-.231E+03 0.738E+02 0.240E+02 0.237E+03 -.763E+02 -.263E+02 -.574E+01 0.247E+01 0.233E+01 0.544E-02 0.837E-02 0.675E-02
0.220E+03 -.970E+02 -.356E+02 -.227E+03 0.990E+02 0.349E+02 0.627E+01 -.201E+01 0.717E+00 0.283E-02 -.583E-02 0.943E-03
0.194E+02 0.189E+02 0.805E+02 -.211E+02 -.213E+02 -.852E+02 0.170E+01 0.244E+01 0.472E+01 0.176E-02 0.866E-03 0.688E-03
-.118E+02 -.491E+02 0.629E+02 0.123E+02 0.519E+02 -.678E+02 -.466E+00 -.280E+01 0.491E+01 0.107E-02 -.214E-03 0.458E-03
-.304E+02 -.620E+02 -.303E+02 0.323E+02 0.647E+02 0.349E+02 -.182E+01 -.278E+01 -.463E+01 0.355E-03 -.767E-04 -.201E-04
-.394E+02 0.712E+02 -.216E+02 0.439E+02 -.744E+02 0.227E+02 -.448E+01 0.313E+01 -.112E+01 -.494E-03 -.211E-02 -.156E-02
0.398E+02 0.187E+02 -.691E+02 -.419E+02 -.169E+02 0.739E+02 0.210E+01 -.183E+01 -.486E+01 -.101E-02 0.308E-03 -.136E-03
0.558E+02 0.651E+02 0.223E+02 -.597E+02 -.684E+02 -.248E+02 0.388E+01 0.327E+01 0.253E+01 -.202E-02 0.118E-02 -.107E-02
-.351E+02 0.760E+02 0.303E+01 0.349E+02 -.815E+02 -.325E+01 0.233E+00 0.555E+01 0.204E+00 0.283E-02 0.600E-03 0.333E-02
-.531E+02 -.104E+02 0.617E+02 0.541E+02 0.123E+02 -.668E+02 -.106E+01 -.193E+01 0.511E+01 -.390E-03 0.120E-03 0.101E-02
-.798E+02 -.851E+01 -.384E+02 0.841E+02 0.997E+01 0.417E+02 -.431E+01 -.147E+01 -.335E+01 -.843E-03 0.329E-02 -.680E-03
0.764E+02 0.340E+02 -.191E+01 -.798E+02 -.384E+02 0.128E+01 0.337E+01 0.439E+01 0.616E+00 0.717E-03 -.160E-02 0.237E-02
0.465E+02 -.462E+02 -.596E+02 -.482E+02 0.491E+02 0.642E+02 0.168E+01 -.291E+01 -.457E+01 0.364E-03 0.558E-03 0.787E-03
0.428E+02 -.556E+02 0.437E+02 -.434E+02 0.589E+02 -.482E+02 0.557E+00 -.329E+01 0.446E+01 -.183E-03 -.189E-02 -.139E-02
0.848E+02 0.145E+03 0.208E+03 -.889E+02 -.144E+03 -.242E+03 0.411E+01 -.812E+00 0.343E+02 0.110E-01 0.113E-01 0.393E-02
-.147E+03 -.396E+02 -.204E+03 0.144E+03 0.516E+02 0.237E+03 0.390E+01 -.120E+02 -.326E+02 -.695E-02 -.447E-02 0.132E-01
0.237E+02 -.117E+03 -.227E+03 -.484E+01 0.122E+03 0.257E+03 -.189E+02 -.494E+01 -.295E+02 0.302E-01 0.918E-04 -.155E-01
-----------------------------------------------------------------------------------------------
0.680E+01 0.925E+01 0.244E+02 -.568E-13 0.000E+00 -.114E-12 -.687E+01 -.930E+01 -.244E+02 0.539E-01 0.138E-01 0.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23529 10.45280 10.26521 -0.039238 -0.016513 -0.020745
6.40516 11.40724 8.67641 0.012832 0.029506 -0.009022
6.91082 12.64881 8.60597 0.000625 -0.028333 0.014220
5.24602 7.94940 10.66465 0.011314 0.011069 -0.014202
8.84374 9.71974 10.53085 0.016009 0.005756 -0.014451
3.95937 11.60056 11.19448 -0.000236 0.019735 0.000715
6.07309 10.93043 7.74571 0.005856 0.006153 0.019948
7.00166 13.19103 7.65940 -0.007912 -0.004160 -0.002897
7.26152 13.18269 9.49523 -0.003275 -0.005302 0.000501
6.13457 7.33523 10.88314 0.016742 -0.007847 0.010884
4.83349 8.32001 11.61750 -0.007572 0.007391 0.015121
4.49364 7.31659 10.17413 -0.022200 -0.021731 -0.009897
8.79006 8.61862 10.48955 -0.002778 -0.002758 -0.011714
9.04373 10.10324 9.51509 -0.002314 -0.000577 0.006112
9.68214 10.00481 11.18309 0.001655 -0.003266 -0.000295
3.29843 10.72622 11.07076 -0.008239 -0.016932 -0.011894
3.63342 12.16336 12.08009 -0.013042 0.014566 0.015638
3.85522 12.24911 10.30775 0.009353 0.004849 -0.008324
5.57533 9.01694 9.77429 0.014714 0.026788 0.029344
7.65259 10.27099 11.08270 -0.018907 0.008866 0.008432
5.31252 11.20750 11.40499 0.036611 -0.027263 -0.017474
-----------------------------------------------------------------------------------
total drift: -0.008365 -0.031964 -0.001234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5489248665 eV
energy without entropy= -116.5611549150 energy(sigma->0) = -116.55300155
d Force = 0.1061023E-03[-0.247E-04, 0.237E-03] d Energy = 0.9508022E-04 0.110E-04
d Force = 0.1564373E-01[ 0.212E-01, 0.101E-01] d Ewald = 0.1564293E-01 0.799E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 270( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1449425E-03 (-0.5730803E-02)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4829905 magnetization 0.0000006
free energy = -0.116549064482E+03 energy without entropy= -0.116561302182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 270( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3021521E-04 (-0.7305032E-04)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4828632 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
1.6127
free energy = -0.116549094697E+03 energy without entropy= -0.116561330804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 270( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1514573E-04 (-0.6737029E-05)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4828579 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6235
0.8953 2.3517
free energy = -0.116549109843E+03 energy without entropy= -0.116561347232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 270( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1981851E-05 (-0.3210810E-05)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4828579 magnetization 0.0000005
free energy = -0.116549111824E+03 energy without entropy= -0.116561349584E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7855 2 -58.4212 3 -58.8362 4 -59.5775 5 -59.5402
6 -59.5282 7 -41.8779 8 -42.0407 9 -42.0066 10 -41.8521
11 -41.8782 12 -41.8709 13 -41.8010 14 -41.8058 15 -41.7947
16 -41.8029 17 -41.8063 18 -41.7847 19 -80.3285 20 -80.2629
21 -80.2530
E-fermi : -6.0832 XC(G=0): -0.2559 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4645 1.00000
2 -24.8062 1.00000
3 -24.7759 1.00000
4 -18.7731 1.00000
5 -17.1382 1.00000
6 -16.7130 1.00000
7 -16.4254 1.00000
8 -14.1538 1.00000
9 -12.9164 1.00000
10 -11.8471 1.00000
11 -11.5838 1.00000
12 -11.3715 1.00000
13 -10.8773 1.00000
14 -10.8374 1.00000
15 -10.6783 1.00000
16 -10.4899 1.00000
17 -10.4282 1.00000
18 -10.2278 1.00000
19 -9.6520 1.00000
20 -8.2960 1.00000
21 -7.7578 1.00000
22 -7.5495 1.00000
23 -6.8974 1.00000
24 -6.8080 1.00000
25 -6.6839 1.00009
26 -6.6047 1.00071
27 -6.2508 0.99920
28 -1.6109 -0.00000
29 -0.5439 0.00000
30 -0.1738 0.00000
31 -0.1589 0.00000
32 0.0477 0.00000
33 0.1046 0.00000
34 0.1133 0.00000
35 0.2369 0.00000
36 0.2933 0.00000
37 0.2992 0.00000
38 0.3716 0.00000
39 0.4556 0.00000
40 0.4631 0.00000
41 0.4702 0.00000
42 0.4793 0.00000
43 0.5063 0.00000
44 0.5210 0.00000
45 0.5511 0.00000
46 0.5913 0.00000
47 0.6550 0.00000
48 0.6731 0.00000
49 0.6896 0.00000
50 0.7052 0.00000
51 0.7521 0.00000
52 0.7994 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4645 1.00000
2 -24.8062 1.00000
3 -24.7760 1.00000
4 -18.7731 1.00000
5 -17.1382 1.00000
6 -16.7130 1.00000
7 -16.4254 1.00000
8 -14.1538 1.00000
9 -12.9164 1.00000
10 -11.8471 1.00000
11 -11.5838 1.00000
12 -11.3715 1.00000
13 -10.8773 1.00000
14 -10.8374 1.00000
15 -10.6783 1.00000
16 -10.4899 1.00000
17 -10.4281 1.00000
18 -10.2278 1.00000
19 -9.6520 1.00000
20 -8.2960 1.00000
21 -7.7578 1.00000
22 -7.5495 1.00000
23 -6.8974 1.00000
24 -6.8080 1.00000
25 -6.6839 1.00009
26 -6.6047 1.00071
27 -6.2508 0.99920
28 -1.6109 -0.00000
29 -0.5439 0.00000
30 -0.1738 0.00000
31 -0.1589 0.00000
32 0.0477 0.00000
33 0.1046 0.00000
34 0.1133 0.00000
35 0.2369 0.00000
36 0.2933 0.00000
37 0.2992 0.00000
38 0.3716 0.00000
39 0.4556 0.00000
40 0.4631 0.00000
41 0.4702 0.00000
42 0.4793 0.00000
43 0.5063 0.00000
44 0.5210 0.00000
45 0.5511 0.00000
46 0.5913 0.00000
47 0.6550 0.00000
48 0.6731 0.00000
49 0.6896 0.00000
50 0.7052 0.00000
51 0.7521 0.00000
52 0.7994 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.639 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-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 -0.009 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
-0.000 -0.000 -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 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-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 -0.009 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
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.540 -5.946 -0.683 1.219 -0.098 0.293 -0.514 0.044
-5.946 3.252 0.496 -0.899 0.071 -0.197 0.348 -0.030
-0.683 0.496 5.208 0.598 0.007 -1.632 -0.306 -0.005
1.219 -0.899 0.598 5.379 0.247 -0.306 -1.679 -0.121
-0.098 0.071 0.007 0.247 5.538 -0.005 -0.121 -1.783
0.293 -0.197 -1.632 -0.306 -0.005 0.535 0.134 0.001
-0.514 0.348 -0.306 -1.679 -0.121 0.134 0.546 0.051
0.044 -0.030 -0.005 -0.121 -1.783 0.001 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 1127.35375 2177.00271 1318.90992 -62.56504 -218.85828 -227.41847
Hartree 1706.21802 2765.11275 2069.52191 -65.00920 -191.59121 -192.32202
E(xc) -215.75688 -215.42659 -215.61127 0.20812 -0.02220 0.02893
Local -3392.83120 -5509.28327 -3962.37875 126.19117 412.73043 418.70473
n-local -88.42420 -93.58612 -95.44303 -2.49442 -1.58183 -1.79018
augment 13.72083 15.24842 15.66583 0.64826 0.21083 0.39554
Kinetic 845.76480 856.88969 865.11766 2.96478 -0.92593 2.33563
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0107281 -3.0982580 -3.2735884 -0.0563424 -0.0381932 -0.0658412
in kB -0.4019767 -0.4136632 -0.4370724 -0.0075225 -0.0050994 -0.0087908
external PRESSURE = -0.4175708 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.874E+01 -.348E+02 0.515E+02 0.871E+01 0.355E+02 -.537E+02 -.401E-02 -.751E+00 0.217E+01 0.848E-03 -.528E-04 -.128E-02
0.186E+02 -.380E+01 0.142E+03 -.192E+02 0.144E+01 -.139E+03 0.647E+00 0.234E+01 -.223E+01 0.330E-03 0.278E-02 0.116E-02
-.638E+02 -.183E+03 0.906E+02 0.640E+02 0.184E+03 -.907E+02 -.136E+00 -.404E+00 0.156E+00 -.209E-02 -.239E-02 0.879E-03
0.791E+02 0.215E+03 -.767E+02 -.807E+02 -.220E+03 0.805E+02 0.159E+01 0.504E+01 -.387E+01 0.279E-02 -.100E-03 0.175E-02
-.231E+03 0.739E+02 0.241E+02 0.237E+03 -.764E+02 -.264E+02 -.573E+01 0.248E+01 0.235E+01 -.898E-03 -.179E-02 -.188E-02
0.220E+03 -.971E+02 -.355E+02 -.227E+03 0.991E+02 0.348E+02 0.627E+01 -.202E+01 0.718E+00 0.664E-03 0.140E-02 -.716E-03
0.194E+02 0.189E+02 0.805E+02 -.211E+02 -.213E+02 -.851E+02 0.169E+01 0.244E+01 0.471E+01 0.177E-03 0.454E-03 0.508E-03
-.118E+02 -.492E+02 0.629E+02 0.122E+02 0.519E+02 -.678E+02 -.464E+00 -.280E+01 0.490E+01 -.224E-03 -.269E-03 0.348E-03
-.305E+02 -.620E+02 -.303E+02 0.323E+02 0.647E+02 0.349E+02 -.183E+01 -.277E+01 -.463E+01 -.354E-03 -.377E-03 -.324E-03
-.395E+02 0.711E+02 -.217E+02 0.440E+02 -.743E+02 0.228E+02 -.449E+01 0.312E+01 -.112E+01 0.805E-03 -.461E-03 0.330E-03
0.399E+02 0.187E+02 -.690E+02 -.420E+02 -.169E+02 0.739E+02 0.210E+01 -.183E+01 -.485E+01 0.216E-03 0.460E-04 0.838E-03
0.557E+02 0.651E+02 0.223E+02 -.595E+02 -.684E+02 -.248E+02 0.387E+01 0.328E+01 0.252E+01 -.500E-03 -.715E-03 -.250E-03
-.350E+02 0.760E+02 0.320E+01 0.348E+02 -.816E+02 -.344E+01 0.247E+00 0.555E+01 0.217E+00 -.586E-04 0.190E-03 0.216E-04
-.532E+02 -.105E+02 0.616E+02 0.543E+02 0.125E+02 -.667E+02 -.107E+01 -.194E+01 0.511E+01 -.383E-03 -.388E-03 0.697E-04
-.798E+02 -.828E+01 -.384E+02 0.841E+02 0.972E+01 0.418E+02 -.431E+01 -.145E+01 -.336E+01 -.184E-03 -.779E-04 -.244E-03
0.765E+02 0.340E+02 -.174E+01 -.798E+02 -.384E+02 0.110E+01 0.337E+01 0.438E+01 0.630E+00 -.344E-03 -.592E-03 -.533E-04
0.465E+02 -.461E+02 -.596E+02 -.482E+02 0.490E+02 0.642E+02 0.168E+01 -.290E+01 -.458E+01 -.825E-04 0.624E-03 0.389E-03
0.427E+02 -.558E+02 0.436E+02 -.433E+02 0.591E+02 -.481E+02 0.549E+00 -.331E+01 0.445E+01 0.944E-04 0.432E-03 -.701E-03
0.851E+02 0.145E+03 0.208E+03 -.892E+02 -.144E+03 -.242E+03 0.415E+01 -.784E+00 0.343E+02 0.465E-02 0.574E-02 0.183E-03
-.148E+03 -.399E+02 -.204E+03 0.144E+03 0.519E+02 0.237E+03 0.389E+01 -.120E+02 -.326E+02 -.263E-03 -.925E-03 -.280E-02
0.239E+02 -.117E+03 -.227E+03 -.500E+01 0.122E+03 0.257E+03 -.189E+02 -.488E+01 -.295E+02 0.565E-02 -.330E-02 -.127E-02
-----------------------------------------------------------------------------------------------
0.682E+01 0.922E+01 0.245E+02 -.284E-13 0.000E+00 -.568E-13 -.684E+01 -.926E+01 -.245E+02 0.108E-01 0.234E-03 -.305E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23495 10.45260 10.26486 -0.030768 -0.001455 -0.003817
6.40488 11.40751 8.67651 -0.009763 -0.014867 -0.030381
6.91031 12.64837 8.60597 0.018088 0.017532 0.005930
5.24720 7.94923 10.66573 0.000541 0.012913 -0.019889
8.84301 9.71901 10.52992 0.023633 0.010071 0.002235
3.95937 11.60143 11.19421 0.002772 0.008597 -0.001979
6.07220 10.93036 7.74540 0.012024 0.015781 0.037892
7.00098 13.19148 7.65941 -0.009235 -0.012622 0.007033
7.26161 13.18225 9.49514 -0.004574 -0.006971 -0.001239
6.13688 7.33701 10.88519 0.014904 -0.009445 0.010866
4.83330 8.32009 11.61805 -0.005294 0.005268 0.011580
4.49573 7.31475 10.17512 -0.011436 -0.013989 -0.005567
8.78677 8.61825 10.48604 -0.000865 -0.007516 -0.014725
9.04489 10.10502 9.51577 -0.001630 0.000340 -0.001387
9.68169 10.00053 11.18387 -0.006002 -0.005825 -0.005753
3.29789 10.72747 11.06775 -0.002192 -0.007938 -0.010976
3.63305 12.16233 12.08075 -0.014184 0.015570 0.018399
3.85673 12.25223 10.30886 0.009439 0.002833 -0.006979
5.57541 9.01702 9.77488 0.006691 0.005745 0.025958
7.65265 10.27151 11.08233 -0.021862 0.008730 0.004866
5.31232 11.20689 11.40523 0.029715 -0.022753 -0.022069
-----------------------------------------------------------------------------------
total drift: -0.011344 -0.032311 -0.001351
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5491118244 eV
energy without entropy= -116.5613495844 energy(sigma->0) = -116.55319108
d Force = 0.1635388E-03[ 0.113E-03, 0.214E-03] d Energy = 0.1869579E-03-0.234E-04
d Force =-0.2624144E+00[-0.260E+00,-0.265E+00] d Ewald =-0.2624142E+00-0.228E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000187 1 .order -0.000164 -0.000214 -0.000113
(g-gl).g = 0.767E-03 g.g = 0.693E-03 gl.gl = 0.781E-03
g(Force) = 0.693E-03 g(Stress)= 0.000E+00 ortho =-0.527E-04
gamma = 0.98191
trial = 0.33428
opt step = 0.70407 (harmonic = 0.70407) maximal distance =0.00656123
next E = -116.549151 (d E = -0.00023)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 271( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1539078E-04 (-0.7135299E-02)
number of electron 53.9999976 magnetization 0.0000001
augmentation part 2.4827662 magnetization 0.0000005
free energy = -0.116549125233E+03 energy without entropy= -0.116561371755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 271( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4533420E-04 (-0.9131574E-04)
number of electron 53.9999976 magnetization 0.0000001
augmentation part 2.4826503 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
1.6387
free energy = -0.116549170568E+03 energy without entropy= -0.116561413732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 271( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1174140E-04 (-0.5992383E-05)
number of electron 53.9999976 magnetization 0.0000001
augmentation part 2.4826999 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6839
0.9205 2.4472
free energy = -0.116549182309E+03 energy without entropy= -0.116561425926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 271( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3761825E-05 (-0.2413902E-05)
number of electron 53.9999976 magnetization 0.0000001
augmentation part 2.4826999 magnetization 0.0000004
free energy = -0.116549186071E+03 energy without entropy= -0.116561430236E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4214 3 -58.8361 4 -59.5806 5 -59.5390
6 -59.5281 7 -41.8721 8 -42.0368 9 -42.0047 10 -41.8544
11 -41.8780 12 -41.8700 13 -41.8020 14 -41.8073 15 -41.7912
16 -41.8000 17 -41.8071 18 -41.7839 19 -80.3313 20 -80.2604
21 -80.2509
E-fermi : -6.0834 XC(G=0): -0.2553 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4637 1.00000
2 -24.8062 1.00000
3 -24.7726 1.00000
4 -18.7767 1.00000
5 -17.1370 1.00000
6 -16.7140 1.00000
7 -16.4238 1.00000
8 -14.1515 1.00000
9 -12.9144 1.00000
10 -11.8473 1.00000
11 -11.5815 1.00000
12 -11.3705 1.00000
13 -10.8778 1.00000
14 -10.8387 1.00000
15 -10.6764 1.00000
16 -10.4901 1.00000
17 -10.4272 1.00000
18 -10.2252 1.00000
19 -9.6540 1.00000
20 -8.2942 1.00000
21 -7.7581 1.00000
22 -7.5509 1.00000
23 -6.8998 1.00000
24 -6.8074 1.00000
25 -6.6841 1.00009
26 -6.6044 1.00071
27 -6.2511 0.99919
28 -1.6080 -0.00000
29 -0.5449 0.00000
30 -0.1741 0.00000
31 -0.1602 0.00000
32 0.0473 0.00000
33 0.1047 0.00000
34 0.1128 0.00000
35 0.2399 0.00000
36 0.2945 0.00000
37 0.2979 0.00000
38 0.3721 0.00000
39 0.4579 0.00000
40 0.4618 0.00000
41 0.4702 0.00000
42 0.4780 0.00000
43 0.5052 0.00000
44 0.5200 0.00000
45 0.5548 0.00000
46 0.5936 0.00000
47 0.6543 0.00000
48 0.6728 0.00000
49 0.6922 0.00000
50 0.7067 0.00000
51 0.7539 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 -25.4637 1.00000
2 -24.8062 1.00000
3 -24.7726 1.00000
4 -18.7767 1.00000
5 -17.1370 1.00000
6 -16.7140 1.00000
7 -16.4238 1.00000
8 -14.1515 1.00000
9 -12.9144 1.00000
10 -11.8473 1.00000
11 -11.5815 1.00000
12 -11.3705 1.00000
13 -10.8778 1.00000
14 -10.8387 1.00000
15 -10.6764 1.00000
16 -10.4901 1.00000
17 -10.4272 1.00000
18 -10.2252 1.00000
19 -9.6540 1.00000
20 -8.2942 1.00000
21 -7.7581 1.00000
22 -7.5509 1.00000
23 -6.8998 1.00000
24 -6.8074 1.00000
25 -6.6841 1.00009
26 -6.6044 1.00071
27 -6.2511 0.99919
28 -1.6080 -0.00000
29 -0.5449 0.00000
30 -0.1741 0.00000
31 -0.1602 0.00000
32 0.0473 0.00000
33 0.1046 0.00000
34 0.1127 0.00000
35 0.2399 0.00000
36 0.2945 0.00000
37 0.2979 0.00000
38 0.3721 0.00000
39 0.4579 0.00000
40 0.4618 0.00000
41 0.4702 0.00000
42 0.4780 0.00000
43 0.5052 0.00000
44 0.5201 0.00000
45 0.5548 0.00000
46 0.5936 0.00000
47 0.6543 0.00000
48 0.6728 0.00000
49 0.6922 0.00000
50 0.7067 0.00000
51 0.7539 0.00000
52 0.7977 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.639 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-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 -0.009 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
-0.000 -0.000 -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 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-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 -0.009 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
-0.000 -0.000 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.546 -5.949 -0.690 1.215 -0.103 0.296 -0.513 0.046
-5.949 3.254 0.500 -0.896 0.073 -0.199 0.347 -0.031
-0.690 0.500 5.215 0.599 0.013 -1.634 -0.306 -0.007
1.215 -0.896 0.599 5.379 0.246 -0.306 -1.679 -0.121
-0.103 0.073 0.013 0.246 5.537 -0.007 -0.121 -1.783
0.296 -0.199 -1.634 -0.306 -0.007 0.536 0.134 0.002
-0.513 0.347 -0.306 -1.679 -0.121 0.134 0.546 0.051
0.046 -0.031 -0.007 -0.121 -1.783 0.002 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 1126.74218 2177.92758 1318.88015 -63.18525 -219.28548 -227.55234
Hartree 1705.92176 2765.62636 2069.61241 -65.56437 -191.88561 -192.44613
E(xc) -215.75403 -215.42313 -215.60812 0.20747 -0.02264 0.02946
Local -3391.98114 -5510.65116 -3962.47009 127.35753 413.42980 418.96140
n-local -88.42203 -93.55191 -95.42570 -2.48755 -1.58323 -1.78829
augment 13.72308 15.24490 15.66388 0.65034 0.21146 0.39491
Kinetic 845.78687 856.83040 865.10101 2.97375 -0.89979 2.32312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0391578 -3.0528133 -3.3023131 -0.0480749 -0.0354897 -0.0778829
in kB -0.4057725 -0.4075957 -0.4409076 -0.0064187 -0.0047384 -0.0103985
external PRESSURE = -0.4180919 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.872E+01 -.349E+02 0.515E+02 0.869E+01 0.356E+02 -.537E+02 0.972E-02 -.725E+00 0.218E+01 0.553E-03 -.339E-03 -.157E-02
0.187E+02 -.369E+01 0.142E+03 -.193E+02 0.130E+01 -.139E+03 0.635E+00 0.232E+01 -.224E+01 -.659E-03 0.297E-02 0.136E-02
-.638E+02 -.183E+03 0.907E+02 0.640E+02 0.184E+03 -.908E+02 -.129E+00 -.387E+00 0.154E+00 -.316E-02 -.247E-02 0.963E-03
0.790E+02 0.215E+03 -.767E+02 -.806E+02 -.220E+03 0.806E+02 0.158E+01 0.504E+01 -.388E+01 0.353E-02 -.552E-03 0.289E-02
-.231E+03 0.740E+02 0.242E+02 0.237E+03 -.765E+02 -.265E+02 -.572E+01 0.249E+01 0.236E+01 -.216E-02 -.270E-02 -.284E-02
0.220E+03 -.972E+02 -.355E+02 -.226E+03 0.992E+02 0.348E+02 0.627E+01 -.203E+01 0.718E+00 -.209E-03 0.233E-02 -.102E-02
0.195E+02 0.188E+02 0.804E+02 -.211E+02 -.213E+02 -.851E+02 0.169E+01 0.243E+01 0.470E+01 -.512E-04 0.378E-03 0.418E-03
-.118E+02 -.492E+02 0.628E+02 0.122E+02 0.520E+02 -.677E+02 -.463E+00 -.280E+01 0.489E+01 -.389E-03 -.210E-03 0.243E-03
-.305E+02 -.620E+02 -.303E+02 0.323E+02 0.647E+02 0.349E+02 -.183E+01 -.277E+01 -.462E+01 -.502E-03 -.338E-03 -.282E-03
-.396E+02 0.710E+02 -.218E+02 0.441E+02 -.742E+02 0.229E+02 -.450E+01 0.311E+01 -.113E+01 0.814E-03 -.434E-03 0.450E-03
0.400E+02 0.187E+02 -.690E+02 -.421E+02 -.169E+02 0.739E+02 0.211E+01 -.183E+01 -.485E+01 0.281E-03 -.146E-04 0.924E-03
0.555E+02 0.652E+02 0.222E+02 -.594E+02 -.685E+02 -.247E+02 0.386E+01 0.328E+01 0.252E+01 -.525E-03 -.928E-03 -.232E-03
-.349E+02 0.760E+02 0.340E+01 0.347E+02 -.816E+02 -.365E+01 0.262E+00 0.555E+01 0.231E+00 -.296E-03 0.162E-03 -.210E-03
-.533E+02 -.107E+02 0.616E+02 0.544E+02 0.127E+02 -.667E+02 -.108E+01 -.196E+01 0.511E+01 -.521E-03 -.556E-03 0.396E-05
-.798E+02 -.803E+01 -.385E+02 0.841E+02 0.945E+01 0.419E+02 -.430E+01 -.143E+01 -.336E+01 -.208E-03 -.275E-03 -.287E-03
0.765E+02 0.339E+02 -.154E+01 -.798E+02 -.383E+02 0.889E+00 0.336E+01 0.437E+01 0.644E+00 -.379E-03 -.406E-03 -.175E-03
0.466E+02 -.460E+02 -.597E+02 -.483E+02 0.489E+02 0.643E+02 0.169E+01 -.289E+01 -.459E+01 -.123E-03 0.592E-03 0.150E-03
0.426E+02 -.559E+02 0.435E+02 -.432E+02 0.593E+02 -.480E+02 0.540E+00 -.332E+01 0.444E+01 0.258E-04 0.429E-03 -.498E-03
0.853E+02 0.145E+03 0.207E+03 -.895E+02 -.144E+03 -.242E+03 0.419E+01 -.751E+00 0.342E+02 0.427E-02 0.602E-02 0.725E-03
-.148E+03 -.402E+02 -.204E+03 0.144E+03 0.523E+02 0.237E+03 0.386E+01 -.121E+02 -.326E+02 -.282E-04 -.583E-03 -.467E-02
0.240E+02 -.117E+03 -.228E+03 -.518E+01 0.122E+03 0.257E+03 -.188E+02 -.483E+01 -.295E+02 0.242E-02 -.396E-02 -.714E-03
-----------------------------------------------------------------------------------------------
0.679E+01 0.918E+01 0.246E+02 0.568E-13 0.284E-13 0.568E-13 -.681E+01 -.921E+01 -.245E+02 0.268E-02 -.890E-03 -.438E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23456 10.45238 10.26448 -0.019486 0.015866 0.014907
6.40457 11.40779 8.67662 -0.034699 -0.064037 -0.053635
6.90975 12.64788 8.60596 0.038275 0.067630 -0.003167
5.24852 7.94904 10.66693 -0.007975 0.014367 -0.024740
8.84222 9.71821 10.52890 0.028966 0.014816 0.020587
3.95937 11.60238 11.19390 0.006165 -0.003588 -0.005402
6.07122 10.93029 7.74505 0.018590 0.026326 0.056997
7.00023 13.19198 7.65942 -0.010876 -0.022112 0.017983
7.26171 13.18176 9.49504 -0.006191 -0.008791 -0.003058
6.13942 7.33898 10.88746 0.012011 -0.010264 0.010605
4.83308 8.32019 11.61865 -0.002558 0.003000 0.007432
4.49805 7.31271 10.17621 -0.000013 -0.005792 -0.000880
8.78313 8.61785 10.48216 0.001223 -0.011538 -0.017787
9.04618 10.10698 9.51651 -0.001246 0.001092 -0.009490
9.68119 9.99581 11.18474 -0.014414 -0.008474 -0.011781
3.29729 10.72884 11.06441 0.004221 0.002059 -0.010020
3.63263 12.16119 12.08149 -0.015408 0.016535 0.020880
3.85840 12.25567 10.31009 0.009174 0.000092 -0.005012
5.57549 9.01711 9.77553 -0.002184 -0.017218 0.021493
7.65271 10.27209 11.08193 -0.025831 0.008732 0.001019
5.31209 11.20622 11.40549 0.022255 -0.018702 -0.026932
-----------------------------------------------------------------------------------
total drift: -0.011083 -0.034783 -0.001624
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5491860708 eV
energy without entropy= -116.5614302363 energy(sigma->0) = -116.55326746
d Force = 0.6357402E-04[ 0.256E-05, 0.125E-03] d Energy = 0.7424636E-04-0.107E-04
d Force =-0.2835409E+00[-0.280E+00,-0.287E+00] d Ewald =-0.2835406E+00-0.373E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 272( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1383706E-03 (-0.2636570E-02)
number of electron 53.9999975 magnetization 0.0000001
augmentation part 2.4826607 magnetization 0.0000006
free energy = -0.116549320680E+03 energy without entropy= -0.116561553402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 272( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1852926E-04 (-0.3695319E-04)
number of electron 53.9999975 magnetization 0.0000001
augmentation part 2.4825839 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
1.5100
free energy = -0.116549339209E+03 energy without entropy= -0.116561569324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 272( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4778426E-05 (-0.2544005E-05)
number of electron 53.9999975 magnetization 0.0000001
augmentation part 2.4825839 magnetization -0.0000002
free energy = -0.116549343987E+03 energy without entropy= -0.116561575059E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4223 3 -58.8374 4 -59.5813 5 -59.5391
6 -59.5294 7 -41.8762 8 -42.0381 9 -42.0071 10 -41.8542
11 -41.8763 12 -41.8672 13 -41.8021 14 -41.8080 15 -41.7912
16 -41.7981 17 -41.8066 18 -41.7847 19 -80.3307 20 -80.2584
21 -80.2507
E-fermi : -6.0831 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 -25.4634 1.00000
2 -24.8058 1.00000
3 -24.7707 1.00000
4 -18.7757 1.00000
5 -17.1366 1.00000
6 -16.7132 1.00000
7 -16.4236 1.00000
8 -14.1533 1.00000
9 -12.9141 1.00000
10 -11.8473 1.00000
11 -11.5799 1.00000
12 -11.3707 1.00000
13 -10.8775 1.00000
14 -10.8385 1.00000
15 -10.6757 1.00000
16 -10.4895 1.00000
17 -10.4263 1.00000
18 -10.2241 1.00000
19 -9.6548 1.00000
20 -8.2954 1.00000
21 -7.7582 1.00000
22 -7.5512 1.00000
23 -6.8989 1.00000
24 -6.8072 1.00000
25 -6.6834 1.00009
26 -6.6053 1.00070
27 -6.2508 0.99921
28 -1.6100 -0.00000
29 -0.5456 0.00000
30 -0.1750 0.00000
31 -0.1604 0.00000
32 0.0465 0.00000
33 0.1034 0.00000
34 0.1118 0.00000
35 0.2398 0.00000
36 0.2943 0.00000
37 0.2979 0.00000
38 0.3718 0.00000
39 0.4577 0.00000
40 0.4595 0.00000
41 0.4697 0.00000
42 0.4764 0.00000
43 0.5037 0.00000
44 0.5185 0.00000
45 0.5561 0.00000
46 0.5941 0.00000
47 0.6535 0.00000
48 0.6727 0.00000
49 0.6917 0.00000
50 0.7070 0.00000
51 0.7525 0.00000
52 0.7961 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4634 1.00000
2 -24.8058 1.00000
3 -24.7707 1.00000
4 -18.7757 1.00000
5 -17.1366 1.00000
6 -16.7132 1.00000
7 -16.4236 1.00000
8 -14.1533 1.00000
9 -12.9141 1.00000
10 -11.8473 1.00000
11 -11.5799 1.00000
12 -11.3707 1.00000
13 -10.8775 1.00000
14 -10.8385 1.00000
15 -10.6757 1.00000
16 -10.4895 1.00000
17 -10.4263 1.00000
18 -10.2241 1.00000
19 -9.6548 1.00000
20 -8.2954 1.00000
21 -7.7582 1.00000
22 -7.5512 1.00000
23 -6.8989 1.00000
24 -6.8072 1.00000
25 -6.6834 1.00009
26 -6.6053 1.00070
27 -6.2508 0.99921
28 -1.6100 -0.00000
29 -0.5456 0.00000
30 -0.1751 0.00000
31 -0.1604 0.00000
32 0.0465 0.00000
33 0.1034 0.00000
34 0.1118 0.00000
35 0.2398 0.00000
36 0.2943 0.00000
37 0.2979 0.00000
38 0.3719 0.00000
39 0.4576 0.00000
40 0.4595 0.00000
41 0.4697 0.00000
42 0.4763 0.00000
43 0.5037 0.00000
44 0.5185 0.00000
45 0.5561 0.00000
46 0.5941 0.00000
47 0.6535 0.00000
48 0.6726 0.00000
49 0.6917 0.00000
50 0.7070 0.00000
51 0.7525 0.00000
52 0.7961 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 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 -0.009 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
-0.000 -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 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 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 -0.009 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
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.552 -5.953 -0.692 1.216 -0.106 0.296 -0.514 0.047
-5.953 3.256 0.502 -0.897 0.076 -0.199 0.348 -0.032
-0.692 0.502 5.220 0.601 0.014 -1.636 -0.307 -0.008
1.216 -0.897 0.601 5.382 0.244 -0.306 -1.680 -0.120
-0.106 0.076 0.014 0.244 5.538 -0.008 -0.120 -1.783
0.296 -0.199 -1.636 -0.306 -0.008 0.537 0.134 0.003
-0.514 0.348 -0.307 -1.680 -0.120 0.134 0.546 0.051
0.047 -0.032 -0.008 -0.120 -1.783 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 1126.35939 2178.38296 1318.96200 -63.54763 -219.46921 -227.59307
Hartree 1705.72377 2765.96967 2069.62978 -65.86254 -192.05200 -192.50599
E(xc) -215.75237 -215.42092 -215.60626 0.20722 -0.02313 0.02996
Local -3391.43587 -5511.45430 -3962.55398 128.00399 413.77825 419.07468
n-local -88.41286 -93.53560 -95.41539 -2.49078 -1.57946 -1.79382
augment 13.72440 15.24347 15.66272 0.65194 0.21169 0.39477
Kinetic 845.78057 856.79097 865.08737 2.98862 -0.89143 2.31823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0688050 -3.0796117 -3.2896043 -0.0491703 -0.0252814 -0.0752420
in kB -0.4097308 -0.4111737 -0.4392108 -0.0065650 -0.0033754 -0.0100459
external PRESSURE = -0.4200384 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.872E+01 -.349E+02 0.516E+02 0.869E+01 0.357E+02 -.538E+02 0.244E-01 -.718E+00 0.217E+01 -.165E-02 -.116E-02 -.217E-02
0.187E+02 -.374E+01 0.142E+03 -.193E+02 0.137E+01 -.139E+03 0.639E+00 0.233E+01 -.223E+01 0.123E-03 -.774E-03 0.136E-02
-.638E+02 -.183E+03 0.907E+02 0.640E+02 0.184E+03 -.908E+02 -.134E+00 -.396E+00 0.152E+00 -.399E-03 -.922E-03 0.142E-03
0.790E+02 0.215E+03 -.768E+02 -.805E+02 -.220E+03 0.806E+02 0.158E+01 0.504E+01 -.388E+01 -.295E-02 0.150E-02 -.497E-02
-.231E+03 0.741E+02 0.242E+02 0.237E+03 -.766E+02 -.265E+02 -.572E+01 0.248E+01 0.236E+01 0.208E-02 0.916E-03 0.121E-02
0.220E+03 -.973E+02 -.355E+02 -.226E+03 0.993E+02 0.348E+02 0.626E+01 -.204E+01 0.720E+00 -.119E-02 -.225E-02 -.285E-04
0.195E+02 0.188E+02 0.804E+02 -.212E+02 -.213E+02 -.851E+02 0.170E+01 0.244E+01 0.471E+01 -.224E-04 -.490E-03 -.151E-03
-.118E+02 -.492E+02 0.628E+02 0.122E+02 0.520E+02 -.677E+02 -.461E+00 -.280E+01 0.489E+01 0.184E-03 0.207E-03 -.397E-03
-.305E+02 -.620E+02 -.303E+02 0.323E+02 0.647E+02 0.349E+02 -.183E+01 -.277E+01 -.463E+01 -.816E-04 0.452E-03 0.258E-03
-.396E+02 0.710E+02 -.218E+02 0.441E+02 -.741E+02 0.230E+02 -.450E+01 0.310E+01 -.113E+01 -.324E-03 -.819E-03 -.102E-02
0.400E+02 0.187E+02 -.690E+02 -.421E+02 -.169E+02 0.738E+02 0.211E+01 -.183E+01 -.484E+01 -.628E-03 0.314E-03 -.335E-03
0.555E+02 0.652E+02 0.222E+02 -.593E+02 -.685E+02 -.247E+02 0.385E+01 0.328E+01 0.252E+01 -.930E-03 0.752E-03 -.865E-03
-.349E+02 0.760E+02 0.352E+01 0.346E+02 -.816E+02 -.378E+01 0.271E+00 0.555E+01 0.240E+00 0.115E-02 -.202E-03 0.110E-02
-.533E+02 -.108E+02 0.615E+02 0.544E+02 0.128E+02 -.666E+02 -.109E+01 -.197E+01 0.510E+01 -.696E-04 -.287E-03 -.241E-03
-.798E+02 -.788E+01 -.386E+02 0.841E+02 0.928E+01 0.419E+02 -.431E+01 -.141E+01 -.337E+01 0.313E-03 0.115E-02 -.187E-03
0.765E+02 0.339E+02 -.143E+01 -.798E+02 -.382E+02 0.764E+00 0.336E+01 0.437E+01 0.652E+00 0.306E-04 -.638E-03 0.689E-03
0.466E+02 -.459E+02 -.597E+02 -.483E+02 0.488E+02 0.643E+02 0.169E+01 -.288E+01 -.459E+01 -.151E-03 0.215E-03 0.490E-04
0.426E+02 -.560E+02 0.435E+02 -.431E+02 0.594E+02 -.479E+02 0.535E+00 -.332E+01 0.444E+01 -.586E-03 -.777E-03 -.855E-03
0.854E+02 0.145E+03 0.207E+03 -.896E+02 -.144E+03 -.242E+03 0.421E+01 -.747E+00 0.342E+02 -.288E-03 0.333E-02 -.101E-01
-.148E+03 -.403E+02 -.204E+03 0.144E+03 0.525E+02 0.237E+03 0.385E+01 -.121E+02 -.326E+02 -.472E-03 -.519E-02 -.302E-03
0.242E+02 -.117E+03 -.228E+03 -.536E+01 0.122E+03 0.257E+03 -.188E+02 -.480E+01 -.295E+02 0.509E-03 0.645E-02 -.142E-02
-----------------------------------------------------------------------------------------------
0.678E+01 0.917E+01 0.246E+02 -.142E-13 0.142E-13 0.568E-13 -.679E+01 -.920E+01 -.246E+02 -.536E-02 0.178E-02 -.182E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23422 10.45234 10.26434 -0.008642 0.017948 0.014984
6.40417 11.40758 8.67637 -0.023158 -0.037853 -0.041331
6.90964 12.64800 8.60594 0.026432 0.042469 -0.005467
5.24926 7.94902 10.66750 -0.008936 0.008745 -0.016079
8.84191 9.71781 10.52841 0.016962 0.010523 0.020788
3.95941 11.60294 11.19369 0.008144 -0.006764 -0.002734
6.07073 10.93040 7.74518 0.014858 0.021743 0.045305
6.99971 13.19215 7.65953 -0.009589 -0.020184 0.015064
7.26173 13.18141 9.49496 -0.004043 -0.005431 0.001983
6.14104 7.34010 10.88890 0.005513 -0.007885 0.009059
4.83293 8.32026 11.61906 -0.000007 0.000145 0.002176
4.49945 7.31144 10.17686 0.005661 -0.001941 0.000869
8.78093 8.61753 10.47970 0.002971 -0.007739 -0.018893
9.04695 10.10818 9.51690 -0.001014 0.000784 -0.010703
9.68080 9.99289 11.18520 -0.012668 -0.007314 -0.009190
3.29695 10.72968 11.06234 0.008191 0.007511 -0.009529
3.63228 12.16060 12.08207 -0.012836 0.013253 0.016649
3.85947 12.25776 10.31081 0.009408 -0.001804 -0.003324
5.57553 9.01705 9.77605 -0.005750 -0.024110 0.013956
7.65260 10.27249 11.08169 -0.018806 0.007482 -0.001806
5.31208 11.20570 11.40549 0.007307 -0.009576 -0.021776
-----------------------------------------------------------------------------------
total drift: -0.014575 -0.035001 0.002109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5493439872 eV
energy without entropy= -116.5615750589 energy(sigma->0) = -116.55342101
d Force = 0.1549409E-03[ 0.135E-03, 0.174E-03] d Energy = 0.1579165E-03-0.298E-05
d Force =-0.1544596E+00[-0.153E+00,-0.156E+00] d Ewald =-0.1544595E+00-0.104E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000158 1 .order -0.000155 -0.000174 -0.000135
(g-gl).g = 0.124E-02 g.g = 0.138E-02 gl.gl = 0.693E-03
g(Force) = 0.138E-02 g(Stress)= 0.000E+00 ortho = 0.691E-05
gamma = 1.78359
trial = 0.12546
opt step = 0.50186 (harmonic = 0.56231) maximal distance =0.00834382
next E = -116.549577 (d E = -0.00039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 273( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2646054E-04 (-0.2355312E-01)
number of electron 53.9999971 magnetization 0.0000001
augmentation part 2.4824219 magnetization -0.0000004
free energy = -0.116549365669E+03 energy without entropy= -0.116561565263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 273( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1711212E-03 (-0.3207498E-03)
number of electron 53.9999971 magnetization 0.0000001
augmentation part 2.4822634 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
1.5382
free energy = -0.116549536791E+03 energy without entropy= -0.116561728922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 273( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1949496E-04 (-0.1856672E-04)
number of electron 53.9999971 magnetization 0.0000001
augmentation part 2.4822515 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6778
0.9491 2.4066
free energy = -0.116549556286E+03 energy without entropy= -0.116561750314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 273( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1353874E-04 (-0.4512698E-05)
number of electron 53.9999971 magnetization 0.0000001
augmentation part 2.4823351 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
2.4553 0.9943 0.9943
free energy = -0.116549569824E+03 energy without entropy= -0.116561765376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 273( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1578271E-05 (-0.1951277E-05)
number of electron 53.9999971 magnetization 0.0000001
augmentation part 2.4823351 magnetization 0.0000004
free energy = -0.116549571403E+03 energy without entropy= -0.116561765070E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4221 3 -58.8377 4 -59.5838 5 -59.5371
6 -59.5335 7 -41.8870 8 -42.0416 9 -42.0142 10 -41.8474
11 -41.8686 12 -41.8637 13 -41.7983 14 -41.8071 15 -41.7955
16 -41.7968 17 -41.8055 18 -41.7853 19 -80.3355 20 -80.2505
21 -80.2513
E-fermi : -6.0825 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 -25.4633 1.00000
2 -24.8061 1.00000
3 -24.7646 1.00000
4 -18.7711 1.00000
5 -17.1349 1.00000
6 -16.7111 1.00000
7 -16.4225 1.00000
8 -14.1577 1.00000
9 -12.9126 1.00000
10 -11.8480 1.00000
11 -11.5750 1.00000
12 -11.3707 1.00000
13 -10.8765 1.00000
14 -10.8381 1.00000
15 -10.6736 1.00000
16 -10.4871 1.00000
17 -10.4235 1.00000
18 -10.2207 1.00000
19 -9.6562 1.00000
20 -8.2987 1.00000
21 -7.7591 1.00000
22 -7.5522 1.00000
23 -6.8953 1.00000
24 -6.8072 1.00000
25 -6.6817 1.00010
26 -6.6082 1.00064
27 -6.2502 0.99926
28 -1.6152 -0.00000
29 -0.5466 0.00000
30 -0.1779 0.00000
31 -0.1596 0.00000
32 0.0464 0.00000
33 0.1023 0.00000
34 0.1089 0.00000
35 0.2395 0.00000
36 0.2963 0.00000
37 0.3013 0.00000
38 0.3732 0.00000
39 0.4557 0.00000
40 0.4603 0.00000
41 0.4695 0.00000
42 0.4771 0.00000
43 0.5046 0.00000
44 0.5178 0.00000
45 0.5629 0.00000
46 0.5980 0.00000
47 0.6553 0.00000
48 0.6720 0.00000
49 0.6897 0.00000
50 0.7123 0.00000
51 0.7515 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 -25.4633 1.00000
2 -24.8061 1.00000
3 -24.7646 1.00000
4 -18.7711 1.00000
5 -17.1349 1.00000
6 -16.7111 1.00000
7 -16.4225 1.00000
8 -14.1577 1.00000
9 -12.9126 1.00000
10 -11.8480 1.00000
11 -11.5750 1.00000
12 -11.3707 1.00000
13 -10.8765 1.00000
14 -10.8381 1.00000
15 -10.6736 1.00000
16 -10.4871 1.00000
17 -10.4235 1.00000
18 -10.2207 1.00000
19 -9.6562 1.00000
20 -8.2987 1.00000
21 -7.7591 1.00000
22 -7.5522 1.00000
23 -6.8953 1.00000
24 -6.8072 1.00000
25 -6.6817 1.00010
26 -6.6082 1.00064
27 -6.2502 0.99926
28 -1.6152 -0.00000
29 -0.5466 0.00000
30 -0.1779 0.00000
31 -0.1596 0.00000
32 0.0464 0.00000
33 0.1023 0.00000
34 0.1089 0.00000
35 0.2395 0.00000
36 0.2963 0.00000
37 0.3013 0.00000
38 0.3732 0.00000
39 0.4557 0.00000
40 0.4603 0.00000
41 0.4695 0.00000
42 0.4771 0.00000
43 0.5046 0.00000
44 0.5178 0.00000
45 0.5629 0.00000
46 0.5980 0.00000
47 0.6553 0.00000
48 0.6720 0.00000
49 0.6897 0.00000
50 0.7123 0.00000
51 0.7515 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 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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 8.124
-0.007 -0.009 8.123 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 -0.009 0.021 -0.001
-0.004 -0.005 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 8.124
-0.007 -0.009 8.123 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
11.575 -5.967 -0.699 1.220 -0.119 0.299 -0.515 0.052
-5.967 3.264 0.506 -0.899 0.083 -0.201 0.349 -0.035
-0.699 0.506 5.234 0.606 0.018 -1.642 -0.309 -0.009
1.220 -0.899 0.606 5.390 0.237 -0.309 -1.683 -0.117
-0.119 0.083 0.018 0.237 5.542 -0.009 -0.117 -1.785
0.299 -0.201 -1.642 -0.309 -0.009 0.539 0.135 0.003
-0.515 0.349 -0.309 -1.683 -0.117 0.135 0.548 0.050
0.052 -0.035 -0.009 -0.117 -1.785 0.003 0.050 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 1125.20132 2179.74576 1319.20502 -64.63147 -220.02200 -227.71388
Hartree 1705.15479 2766.98938 2069.68434 -66.72694 -192.52958 -192.67699
E(xc) -215.74590 -215.41298 -215.59935 0.20653 -0.02453 0.03132
Local -3389.80867 -5513.83856 -3962.79301 129.90849 414.80282 419.40695
n-local -88.39270 -93.48632 -95.38704 -2.50263 -1.56615 -1.80669
augment 13.73089 15.24205 15.66184 0.65664 0.21257 0.39427
Kinetic 845.76335 856.68112 865.05620 3.02569 -0.86711 2.30037
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1527592 -3.1354213 -3.2278564 -0.0636849 0.0060152 -0.0646485
in kB -0.4209399 -0.4186251 -0.4309665 -0.0085029 0.0008031 -0.0086315
external PRESSURE = -0.4235105 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.874E+01 -.351E+02 0.519E+02 0.870E+01 0.358E+02 -.540E+02 0.697E-01 -.698E+00 0.214E+01 -.465E-03 0.765E-03 -.177E-03
0.187E+02 -.389E+01 0.142E+03 -.193E+02 0.156E+01 -.140E+03 0.646E+00 0.236E+01 -.222E+01 -.280E-02 -.173E-03 -.149E-02
-.638E+02 -.183E+03 0.906E+02 0.640E+02 0.184E+03 -.908E+02 -.150E+00 -.424E+00 0.145E+00 -.173E-02 0.185E-02 -.637E-03
0.788E+02 0.215E+03 -.769E+02 -.804E+02 -.220E+03 0.808E+02 0.157E+01 0.505E+01 -.388E+01 0.199E-02 -.263E-03 0.187E-02
-.231E+03 0.742E+02 0.243E+02 0.236E+03 -.767E+02 -.266E+02 -.572E+01 0.248E+01 0.236E+01 -.146E-02 -.139E-02 -.152E-02
0.220E+03 -.975E+02 -.355E+02 -.226E+03 0.995E+02 0.347E+02 0.626E+01 -.205E+01 0.726E+00 -.186E-03 0.243E-02 -.122E-02
0.196E+02 0.189E+02 0.805E+02 -.213E+02 -.213E+02 -.852E+02 0.171E+01 0.244E+01 0.472E+01 -.306E-03 0.149E-03 0.998E-04
-.117E+02 -.492E+02 0.628E+02 0.121E+02 0.520E+02 -.677E+02 -.454E+00 -.280E+01 0.490E+01 -.323E-03 0.109E-03 0.126E-03
-.306E+02 -.619E+02 -.303E+02 0.324E+02 0.647E+02 0.350E+02 -.184E+01 -.277E+01 -.464E+01 -.382E-03 0.252E-03 -.227E-03
-.397E+02 0.708E+02 -.220E+02 0.442E+02 -.739E+02 0.232E+02 -.450E+01 0.308E+01 -.114E+01 0.167E-03 -.763E-04 0.962E-04
0.401E+02 0.187E+02 -.689E+02 -.422E+02 -.169E+02 0.737E+02 0.212E+01 -.183E+01 -.483E+01 0.152E-03 0.404E-04 0.258E-03
0.553E+02 0.654E+02 0.221E+02 -.591E+02 -.687E+02 -.246E+02 0.383E+01 0.329E+01 0.251E+01 -.310E-03 -.350E-03 -.187E-03
-.346E+02 0.760E+02 0.391E+01 0.343E+02 -.816E+02 -.420E+01 0.300E+00 0.554E+01 0.269E+00 -.936E-04 0.260E-04 -.945E-04
-.535E+02 -.111E+02 0.614E+02 0.546E+02 0.131E+02 -.665E+02 -.110E+01 -.200E+01 0.509E+01 -.275E-03 -.309E-03 -.141E-03
-.798E+02 -.743E+01 -.387E+02 0.841E+02 0.880E+01 0.421E+02 -.431E+01 -.138E+01 -.339E+01 -.162E-05 -.709E-04 -.104E-03
0.765E+02 0.337E+02 -.108E+01 -.798E+02 -.381E+02 0.390E+00 0.336E+01 0.435E+01 0.679E+00 -.426E-03 -.106E-03 -.196E-03
0.466E+02 -.457E+02 -.598E+02 -.483E+02 0.485E+02 0.644E+02 0.169E+01 -.286E+01 -.459E+01 -.187E-03 0.596E-03 0.604E-04
0.423E+02 -.563E+02 0.433E+02 -.428E+02 0.596E+02 -.477E+02 0.519E+00 -.335E+01 0.442E+01 -.124E-03 0.348E-03 -.339E-03
0.857E+02 0.145E+03 0.207E+03 -.900E+02 -.145E+03 -.242E+03 0.424E+01 -.733E+00 0.342E+02 0.116E-02 0.260E-02 0.254E-02
-.148E+03 -.408E+02 -.204E+03 0.145E+03 0.530E+02 0.237E+03 0.380E+01 -.122E+02 -.325E+02 -.230E-02 0.187E-02 -.258E-02
0.247E+02 -.117E+03 -.228E+03 -.592E+01 0.121E+03 0.257E+03 -.188E+02 -.470E+01 -.296E+02 0.144E-02 -.248E-02 -.179E-02
-----------------------------------------------------------------------------------------------
0.672E+01 0.913E+01 0.246E+02 0.568E-13 0.853E-13 0.568E-13 -.673E+01 -.917E+01 -.246E+02 -.645E-02 0.582E-02 -.565E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23317 10.45224 10.26391 0.027939 0.026841 0.013859
6.40298 11.40694 8.67560 0.009962 0.036966 -0.003730
6.90931 12.64834 8.60588 -0.009146 -0.034181 -0.013621
5.25150 7.94893 10.66923 -0.013444 -0.007083 0.007894
8.84099 9.71661 10.52693 -0.013895 0.000928 0.024295
3.95952 11.60461 11.19304 0.012932 -0.017651 0.004361
6.06928 10.93075 7.74558 0.001954 0.006216 0.007967
6.99816 13.19266 7.65988 -0.005777 -0.013801 0.005444
7.26180 13.18036 9.49472 0.002412 0.005270 0.018664
6.14588 7.34349 10.89321 -0.015183 -0.000428 0.004111
4.83249 8.32049 11.62029 0.007298 -0.008505 -0.014588
4.50365 7.30763 10.17882 0.024446 0.012116 0.007463
8.77435 8.61659 10.47234 0.008314 0.002320 -0.021221
9.04927 10.11177 9.51808 -0.000171 0.000290 -0.014055
9.67963 9.98416 11.18657 -0.008726 -0.003709 -0.001589
3.29594 10.73222 11.05611 0.021128 0.025852 -0.007192
3.63124 12.15883 12.08379 -0.005348 0.002303 0.003242
3.86268 12.26402 10.31296 0.009579 -0.008426 0.002986
5.57564 9.01690 9.77762 -0.016710 -0.044107 -0.004476
7.65224 10.27368 11.08097 -0.000893 0.002421 -0.011401
5.31207 11.20413 11.40548 -0.036673 0.016369 -0.008410
-----------------------------------------------------------------------------------
total drift: -0.010518 -0.032174 0.004013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5495714025 eV
energy without entropy= -116.5617650703 energy(sigma->0) = -116.55363596
d Force = 0.2164393E-03[ 0.264E-04, 0.406E-03] d Energy = 0.2274153E-03-0.110E-04
d Force =-0.4477688E+00[-0.436E+00,-0.459E+00] d Ewald =-0.4477657E+00-0.314E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 274( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9652702E-04 (-0.2768492E-02)
number of electron 53.9999971 magnetization 0.0000002
augmentation part 2.4825090 magnetization 0.0000001
free energy = -0.116549666351E+03 energy without entropy= -0.116561866110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 274( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2371264E-04 (-0.4170803E-04)
number of electron 53.9999971 magnetization 0.0000002
augmentation part 2.4824585 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
1.4349
free energy = -0.116549690064E+03 energy without entropy= -0.116561887877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 274( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2368846E-05 (-0.1581298E-05)
number of electron 53.9999971 magnetization 0.0000002
augmentation part 2.4824585 magnetization 0.0000000
free energy = -0.116549692433E+03 energy without entropy= -0.116561892160E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4218 3 -58.8377 4 -59.5824 5 -59.5381
6 -59.5340 7 -41.8912 8 -42.0434 9 -42.0121 10 -41.8459
11 -41.8680 12 -41.8626 13 -41.7982 14 -41.8041 15 -41.7969
16 -41.7973 17 -41.8030 18 -41.7844 19 -80.3329 20 -80.2526
21 -80.2522
E-fermi : -6.0827 XC(G=0): -0.2558 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4645 1.00000
2 -24.8065 1.00000
3 -24.7669 1.00000
4 -18.7732 1.00000
5 -17.1348 1.00000
6 -16.7092 1.00000
7 -16.4224 1.00000
8 -14.1578 1.00000
9 -12.9135 1.00000
10 -11.8478 1.00000
11 -11.5759 1.00000
12 -11.3720 1.00000
13 -10.8765 1.00000
14 -10.8385 1.00000
15 -10.6744 1.00000
16 -10.4867 1.00000
17 -10.4237 1.00000
18 -10.2221 1.00000
19 -9.6575 1.00000
20 -8.2982 1.00000
21 -7.7580 1.00000
22 -7.5513 1.00000
23 -6.8961 1.00000
24 -6.8066 1.00000
25 -6.6805 1.00010
26 -6.6082 1.00064
27 -6.2504 0.99926
28 -1.6140 -0.00000
29 -0.5463 0.00000
30 -0.1781 0.00000
31 -0.1588 0.00000
32 0.0463 0.00000
33 0.1023 0.00000
34 0.1079 0.00000
35 0.2380 0.00000
36 0.2958 0.00000
37 0.3016 0.00000
38 0.3732 0.00000
39 0.4557 0.00000
40 0.4596 0.00000
41 0.4693 0.00000
42 0.4773 0.00000
43 0.5044 0.00000
44 0.5175 0.00000
45 0.5603 0.00000
46 0.5973 0.00000
47 0.6559 0.00000
48 0.6727 0.00000
49 0.6890 0.00000
50 0.7114 0.00000
51 0.7489 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 -25.4645 1.00000
2 -24.8065 1.00000
3 -24.7669 1.00000
4 -18.7732 1.00000
5 -17.1348 1.00000
6 -16.7092 1.00000
7 -16.4224 1.00000
8 -14.1578 1.00000
9 -12.9135 1.00000
10 -11.8478 1.00000
11 -11.5759 1.00000
12 -11.3720 1.00000
13 -10.8765 1.00000
14 -10.8385 1.00000
15 -10.6744 1.00000
16 -10.4867 1.00000
17 -10.4237 1.00000
18 -10.2221 1.00000
19 -9.6575 1.00000
20 -8.2982 1.00000
21 -7.7580 1.00000
22 -7.5513 1.00000
23 -6.8961 1.00000
24 -6.8066 1.00000
25 -6.6805 1.00010
26 -6.6082 1.00064
27 -6.2504 0.99926
28 -1.6140 -0.00000
29 -0.5463 0.00000
30 -0.1781 0.00000
31 -0.1588 0.00000
32 0.0463 0.00000
33 0.1023 0.00000
34 0.1079 0.00000
35 0.2380 0.00000
36 0.2958 0.00000
37 0.3016 0.00000
38 0.3732 0.00000
39 0.4557 0.00000
40 0.4596 0.00000
41 0.4693 0.00000
42 0.4773 0.00000
43 0.5044 0.00000
44 0.5175 0.00000
45 0.5603 0.00000
46 0.5973 0.00000
47 0.6559 0.00000
48 0.6727 0.00000
49 0.6890 0.00000
50 0.7114 0.00000
51 0.7489 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 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.000
27.407 38.252 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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 8.124
-0.007 -0.009 8.123 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
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.000
27.407 38.252 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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 8.124
-0.007 -0.009 8.123 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
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.573 -5.966 -0.695 1.226 -0.115 0.297 -0.518 0.051
-5.966 3.263 0.503 -0.903 0.081 -0.200 0.350 -0.034
-0.695 0.503 5.230 0.605 0.016 -1.640 -0.308 -0.008
1.226 -0.903 0.605 5.390 0.236 -0.308 -1.683 -0.117
-0.115 0.081 0.016 0.236 5.545 -0.009 -0.117 -1.786
0.297 -0.200 -1.640 -0.308 -0.009 0.538 0.135 0.003
-0.518 0.350 -0.308 -1.683 -0.117 0.135 0.547 0.050
0.051 -0.034 -0.008 -0.117 -1.786 0.003 0.050 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 1125.07694 2180.18070 1319.15351 -65.06130 -220.33384 -227.76969
Hartree 1704.97529 2767.38412 2069.68556 -67.02252 -192.73619 -192.76557
E(xc) -215.74851 -215.41462 -215.60206 0.20643 -0.02465 0.03165
Local -3389.49987 -5514.65581 -3962.75504 130.62552 415.31284 419.56653
n-local -88.39715 -93.49890 -95.39006 -2.51381 -1.56767 -1.80806
augment 13.73205 15.24192 15.66193 0.65850 0.21328 0.39401
Kinetic 845.77427 856.68631 865.07201 3.05078 -0.86376 2.29584
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1428420 -3.1321291 -3.2299963 -0.0563993 0.0000209 -0.0553070
in kB -0.4196159 -0.4181855 -0.4312522 -0.0075301 0.0000028 -0.0073843
external PRESSURE = -0.4230179 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.351E+02 0.520E+02 0.865E+01 0.358E+02 -.541E+02 0.568E-01 -.712E+00 0.212E+01 -.440E-03 0.150E-02 -.103E-02
0.187E+02 -.382E+01 0.142E+03 -.194E+02 0.150E+01 -.139E+03 0.646E+00 0.235E+01 -.220E+01 0.747E-03 -.179E-02 0.285E-02
-.639E+02 -.183E+03 0.906E+02 0.640E+02 0.184E+03 -.908E+02 -.148E+00 -.418E+00 0.151E+00 0.104E-02 0.780E-03 0.209E-02
0.788E+02 0.215E+03 -.770E+02 -.804E+02 -.220E+03 0.809E+02 0.157E+01 0.505E+01 -.388E+01 -.374E-02 0.195E-02 -.530E-02
-.231E+03 0.743E+02 0.243E+02 0.236E+03 -.768E+02 -.266E+02 -.572E+01 0.249E+01 0.235E+01 0.268E-02 0.313E-02 0.224E-02
0.220E+03 -.976E+02 -.355E+02 -.226E+03 0.996E+02 0.347E+02 0.626E+01 -.205E+01 0.728E+00 0.292E-03 -.179E-02 0.139E-02
0.196E+02 0.189E+02 0.805E+02 -.213E+02 -.213E+02 -.852E+02 0.171E+01 0.245E+01 0.473E+01 0.210E-03 -.294E-03 -.362E-06
-.117E+02 -.492E+02 0.628E+02 0.121E+02 0.520E+02 -.677E+02 -.452E+00 -.281E+01 0.490E+01 0.286E-03 0.176E-03 -.904E-04
-.306E+02 -.619E+02 -.303E+02 0.324E+02 0.647E+02 0.350E+02 -.184E+01 -.277E+01 -.463E+01 -.227E-03 0.698E-04 0.246E-04
-.397E+02 0.708E+02 -.221E+02 0.442E+02 -.738E+02 0.232E+02 -.450E+01 0.307E+01 -.115E+01 -.245E-03 -.695E-03 -.121E-02
0.401E+02 0.187E+02 -.689E+02 -.423E+02 -.169E+02 0.737E+02 0.212E+01 -.183E+01 -.483E+01 -.807E-03 0.758E-03 -.267E-03
0.552E+02 0.655E+02 0.221E+02 -.590E+02 -.688E+02 -.246E+02 0.383E+01 0.330E+01 0.251E+01 -.123E-02 0.912E-03 -.106E-02
-.346E+02 0.760E+02 0.405E+01 0.343E+02 -.816E+02 -.436E+01 0.308E+00 0.554E+01 0.281E+00 0.151E-02 0.470E-03 0.147E-02
-.536E+02 -.112E+02 0.613E+02 0.547E+02 0.132E+02 -.664E+02 -.111E+01 -.200E+01 0.508E+01 -.106E-03 -.145E-03 0.387E-03
-.798E+02 -.727E+01 -.388E+02 0.841E+02 0.863E+01 0.422E+02 -.432E+01 -.136E+01 -.339E+01 0.802E-04 0.149E-02 -.270E-03
0.765E+02 0.337E+02 -.948E+00 -.799E+02 -.380E+02 0.251E+00 0.336E+01 0.435E+01 0.689E+00 0.274E-03 -.336E-03 0.102E-02
0.466E+02 -.456E+02 -.598E+02 -.483E+02 0.484E+02 0.644E+02 0.169E+01 -.285E+01 -.459E+01 0.341E-03 -.704E-04 -.245E-03
0.423E+02 -.564E+02 0.432E+02 -.428E+02 0.597E+02 -.476E+02 0.513E+00 -.335E+01 0.441E+01 -.360E-03 -.100E-02 -.500E-03
0.858E+02 0.145E+03 0.207E+03 -.900E+02 -.144E+03 -.242E+03 0.425E+01 -.745E+00 0.342E+02 0.311E-02 0.136E-01 -.880E-02
-.148E+03 -.410E+02 -.204E+03 0.145E+03 0.532E+02 0.237E+03 0.378E+01 -.122E+02 -.325E+02 0.288E-02 -.355E-02 0.477E-02
0.247E+02 -.116E+03 -.228E+03 -.597E+01 0.121E+03 0.257E+03 -.188E+02 -.466E+01 -.296E+02 0.627E-02 0.701E-02 0.113E-02
-----------------------------------------------------------------------------------------------
0.672E+01 0.912E+01 0.246E+02 0.000E+00 0.568E-13 0.000E+00 -.674E+01 -.918E+01 -.246E+02 0.126E-01 0.222E-01 -.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23309 10.45246 10.26390 0.020558 0.014535 0.004629
6.40268 11.40708 8.67530 0.006705 0.024920 0.010235
6.90912 12.64813 8.60572 -0.003415 -0.018538 -0.004157
5.25213 7.94883 10.66988 -0.004505 -0.012502 0.016472
8.84054 9.71622 10.52667 -0.019602 -0.001934 0.007049
3.95969 11.60500 11.19286 0.007207 -0.002884 0.006092
6.06881 10.93093 7.74579 -0.001767 0.002075 -0.002208
6.99758 13.19269 7.66005 -0.004248 -0.010990 0.000484
7.26185 13.18006 9.49482 0.000331 0.002018 0.012377
6.14736 7.34462 10.89470 -0.020836 0.000514 0.004019
4.83242 8.32048 11.62057 0.006500 -0.009158 -0.012957
4.50530 7.30647 10.17955 0.022056 0.009011 0.006587
8.77222 8.61629 10.46966 0.008909 0.006167 -0.019703
9.05004 10.11297 9.51834 -0.001595 -0.002902 -0.005509
9.67916 9.98119 11.18701 -0.005123 -0.001325 0.003980
3.29581 10.73332 11.05395 0.018321 0.021931 -0.007054
3.63084 12.15826 12.08440 -0.002513 -0.002619 -0.003678
3.86384 12.26603 10.31370 0.008634 -0.010547 0.005979
5.57552 9.01642 9.77810 -0.010347 -0.026218 -0.011551
7.65212 10.27411 11.08062 0.006583 0.001289 -0.006971
5.31170 11.20377 11.40539 -0.031853 0.017155 -0.004115
-----------------------------------------------------------------------------------
total drift: -0.012123 -0.034534 0.002612
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5496924328 eV
energy without entropy= -116.5618921598 energy(sigma->0) = -116.55375901
d Force = 0.1287772E-03[ 0.108E-03, 0.150E-03] d Energy = 0.1210302E-03 0.775E-05
d Force =-0.2590448E+00[-0.258E+00,-0.260E+00] d Ewald =-0.2590448E+00-0.332E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000121 1 .order -0.000129 -0.000150 -0.000108
(g-gl).g = 0.866E-03 g.g = 0.703E-03 gl.gl = 0.138E-02
g(Force) = 0.703E-03 g(Stress)= 0.000E+00 ortho = 0.702E-04
gamma = 0.62884
trial = 0.20074
opt step = 0.70895 (harmonic = 0.70895) maximal distance =0.00712394
next E = -116.549836 (d E = -0.00026)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 275( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4262834E-04 (-0.1763116E-01)
number of electron 53.9999969 magnetization 0.0000002
augmentation part 2.4829882 magnetization -0.0000002
free energy = -0.116549647436E+03 energy without entropy= -0.116561864085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 275( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1446860E-03 (-0.2586598E-03)
number of electron 53.9999969 magnetization 0.0000001
augmentation part 2.4828918 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
1.4732
free energy = -0.116549792122E+03 energy without entropy= -0.116562001904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 275( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1026771E-04 (-0.1013996E-04)
number of electron 53.9999969 magnetization 0.0000001
augmentation part 2.4828683 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7317
0.9717 2.4918
free energy = -0.116549802389E+03 energy without entropy= -0.116562016242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 275( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1268133E-04 (-0.5041774E-05)
number of electron 53.9999969 magnetization 0.0000001
augmentation part 2.4829949 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
2.4688 0.8730 0.8730
free energy = -0.116549815071E+03 energy without entropy= -0.116562028670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 275( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2604245E-05 (-0.9337912E-06)
number of electron 53.9999969 magnetization 0.0000001
augmentation part 2.4829949 magnetization 0.0000006
free energy = -0.116549812466E+03 energy without entropy= -0.116562023965E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4216 3 -58.8376 4 -59.5772 5 -59.5417
6 -59.5354 7 -41.9000 8 -42.0476 9 -42.0082 10 -41.8352
11 -41.8625 12 -41.8622 13 -41.7967 14 -41.7971 15 -41.8060
16 -41.8006 17 -41.7961 18 -41.7791 19 -80.3284 20 -80.2565
21 -80.2569
E-fermi : -6.0838 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 -25.4680 1.00000
2 -24.8078 1.00000
3 -24.7739 1.00000
4 -18.7791 1.00000
5 -17.1350 1.00000
6 -16.7038 1.00000
7 -16.4227 1.00000
8 -14.1583 1.00000
9 -12.9160 1.00000
10 -11.8472 1.00000
11 -11.5788 1.00000
12 -11.3758 1.00000
13 -10.8762 1.00000
14 -10.8397 1.00000
15 -10.6772 1.00000
16 -10.4858 1.00000
17 -10.4235 1.00000
18 -10.2265 1.00000
19 -9.6613 1.00000
20 -8.2976 1.00000
21 -7.7555 1.00000
22 -7.5498 1.00000
23 -6.8988 1.00000
24 -6.8060 1.00000
25 -6.6780 1.00011
26 -6.6090 1.00065
27 -6.2515 0.99924
28 -1.6116 -0.00000
29 -0.5438 0.00000
30 -0.1767 0.00000
31 -0.1544 0.00000
32 0.0482 0.00000
33 0.1026 0.00000
34 0.1067 0.00000
35 0.2343 0.00000
36 0.2946 0.00000
37 0.3010 0.00000
38 0.3757 0.00000
39 0.4552 0.00000
40 0.4594 0.00000
41 0.4697 0.00000
42 0.4793 0.00000
43 0.5057 0.00000
44 0.5158 0.00000
45 0.5543 0.00000
46 0.5955 0.00000
47 0.6549 0.00000
48 0.6725 0.00000
49 0.6850 0.00000
50 0.7107 0.00000
51 0.7451 0.00000
52 0.7976 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4680 1.00000
2 -24.8078 1.00000
3 -24.7739 1.00000
4 -18.7791 1.00000
5 -17.1350 1.00000
6 -16.7038 1.00000
7 -16.4227 1.00000
8 -14.1583 1.00000
9 -12.9160 1.00000
10 -11.8472 1.00000
11 -11.5788 1.00000
12 -11.3758 1.00000
13 -10.8762 1.00000
14 -10.8397 1.00000
15 -10.6772 1.00000
16 -10.4858 1.00000
17 -10.4235 1.00000
18 -10.2265 1.00000
19 -9.6613 1.00000
20 -8.2976 1.00000
21 -7.7555 1.00000
22 -7.5498 1.00000
23 -6.8988 1.00000
24 -6.8060 1.00000
25 -6.6780 1.00011
26 -6.6090 1.00065
27 -6.2515 0.99924
28 -1.6116 -0.00000
29 -0.5438 0.00000
30 -0.1767 0.00000
31 -0.1544 0.00000
32 0.0482 0.00000
33 0.1026 0.00000
34 0.1067 0.00000
35 0.2343 0.00000
36 0.2946 0.00000
37 0.3010 0.00000
38 0.3757 0.00000
39 0.4552 0.00000
40 0.4594 0.00000
41 0.4697 0.00000
42 0.4792 0.00000
43 0.5057 0.00000
44 0.5158 0.00000
45 0.5543 0.00000
46 0.5955 0.00000
47 0.6548 0.00000
48 0.6725 0.00000
49 0.6849 0.00000
50 0.7106 0.00000
51 0.7451 0.00000
52 0.7976 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.003 0.008 -0.000 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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 8.124
-0.007 -0.009 8.123 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
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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 8.124
-0.007 -0.009 8.123 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
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.568 -5.963 -0.685 1.240 -0.108 0.294 -0.523 0.048
-5.963 3.262 0.498 -0.912 0.077 -0.198 0.353 -0.032
-0.685 0.498 5.218 0.601 0.009 -1.636 -0.307 -0.006
1.240 -0.912 0.601 5.389 0.233 -0.307 -1.682 -0.116
-0.108 0.077 0.009 0.233 5.551 -0.006 -0.116 -1.788
0.294 -0.198 -1.636 -0.307 -0.006 0.537 0.134 0.002
-0.523 0.353 -0.307 -1.682 -0.116 0.134 0.547 0.049
0.048 -0.032 -0.006 -0.116 -1.788 0.002 0.049 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 1124.75354 2181.27796 1319.02322 -66.14904 -221.12349 -227.90846
Hartree 1704.56821 2768.37556 2069.69797 -67.74149 -193.23507 -192.98373
E(xc) -215.75452 -215.41842 -215.60834 0.20622 -0.02492 0.03241
Local -3388.74635 -5516.70740 -3962.66125 132.40482 416.57988 419.96518
n-local -88.40907 -93.53058 -95.39843 -2.53986 -1.57221 -1.81418
augment 13.73617 15.24299 15.66353 0.66299 0.21521 0.39333
Kinetic 845.80563 856.70864 865.12355 3.10574 -0.85884 2.28106
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1022339 -3.1070978 -3.2156024 -0.0506123 -0.0194399 -0.0343882
in kB -0.4141941 -0.4148435 -0.4293304 -0.0067575 -0.0025955 -0.0045913
external PRESSURE = -0.4194560 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.856E+01 -.350E+02 0.522E+02 0.853E+01 0.358E+02 -.543E+02 0.237E-01 -.752E+00 0.208E+01 0.192E-02 0.320E-02 0.519E-03
0.189E+02 -.368E+01 0.142E+03 -.195E+02 0.133E+01 -.139E+03 0.643E+00 0.234E+01 -.218E+01 -.613E-03 0.388E-02 -.224E-02
-.640E+02 -.183E+03 0.906E+02 0.642E+02 0.184E+03 -.907E+02 -.147E+00 -.406E+00 0.165E+00 -.283E-02 -.200E-02 -.149E-02
0.787E+02 0.215E+03 -.773E+02 -.802E+02 -.220E+03 0.813E+02 0.157E+01 0.504E+01 -.388E+01 0.354E-02 0.624E-03 0.318E-02
-.231E+03 0.744E+02 0.243E+02 0.236E+03 -.769E+02 -.266E+02 -.573E+01 0.250E+01 0.233E+01 -.673E-03 -.936E-03 -.693E-03
0.220E+03 -.978E+02 -.355E+02 -.226E+03 0.999E+02 0.347E+02 0.626E+01 -.204E+01 0.735E+00 0.204E-02 0.244E-02 -.143E-02
0.197E+02 0.189E+02 0.805E+02 -.214E+02 -.214E+02 -.853E+02 0.172E+01 0.246E+01 0.474E+01 0.264E-03 0.104E-02 0.507E-03
-.116E+02 -.493E+02 0.628E+02 0.121E+02 0.521E+02 -.678E+02 -.447E+00 -.282E+01 0.490E+01 -.406E-03 -.490E-03 0.445E-03
-.306E+02 -.619E+02 -.303E+02 0.324E+02 0.647E+02 0.349E+02 -.184E+01 -.276E+01 -.463E+01 -.375E-03 -.231E-03 -.244E-03
-.398E+02 0.706E+02 -.222E+02 0.443E+02 -.737E+02 0.234E+02 -.450E+01 0.305E+01 -.115E+01 0.111E-03 0.592E-03 0.192E-03
0.402E+02 0.187E+02 -.689E+02 -.424E+02 -.169E+02 0.737E+02 0.213E+01 -.183E+01 -.482E+01 0.835E-03 0.102E-03 -.549E-04
0.550E+02 0.656E+02 0.221E+02 -.588E+02 -.690E+02 -.246E+02 0.382E+01 0.332E+01 0.251E+01 0.363E-03 0.130E-03 0.240E-03
-.344E+02 0.760E+02 0.443E+01 0.341E+02 -.815E+02 -.476E+01 0.330E+00 0.553E+01 0.313E+00 0.144E-03 -.217E-04 0.307E-04
-.537E+02 -.114E+02 0.611E+02 0.548E+02 0.134E+02 -.662E+02 -.112E+01 -.201E+01 0.506E+01 -.121E-03 0.142E-04 -.408E-03
-.798E+02 -.688E+01 -.389E+02 0.841E+02 0.822E+01 0.423E+02 -.433E+01 -.133E+01 -.341E+01 0.274E-03 0.907E-04 0.226E-03
0.766E+02 0.336E+02 -.622E+00 -.800E+02 -.379E+02 -.996E-01 0.337E+01 0.435E+01 0.716E+00 0.363E-04 0.298E-03 -.148E-03
0.466E+02 -.454E+02 -.599E+02 -.483E+02 0.482E+02 0.644E+02 0.169E+01 -.283E+01 -.459E+01 0.244E-03 0.582E-03 0.755E-05
0.421E+02 -.566E+02 0.430E+02 -.426E+02 0.600E+02 -.474E+02 0.499E+00 -.337E+01 0.439E+01 0.331E-03 0.310E-03 -.234E-03
0.859E+02 0.145E+03 0.207E+03 -.902E+02 -.144E+03 -.242E+03 0.427E+01 -.767E+00 0.342E+02 0.647E-03 -.500E-02 0.611E-02
-.149E+03 -.414E+02 -.204E+03 0.145E+03 0.537E+02 0.237E+03 0.375E+01 -.123E+02 -.325E+02 -.198E-02 0.482E-02 -.221E-02
0.248E+02 -.116E+03 -.228E+03 -.611E+01 0.121E+03 0.258E+03 -.187E+02 -.456E+01 -.296E+02 0.611E-03 -.132E-03 -.982E-03
-----------------------------------------------------------------------------------------------
0.675E+01 0.914E+01 0.246E+02 -.568E-13 -.142E-12 0.568E-13 -.677E+01 -.918E+01 -.246E+02 0.436E-02 0.930E-02 0.133E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23288 10.45303 10.26388 -0.001563 -0.017754 -0.020781
6.40192 11.40745 8.67456 -0.000966 -0.009391 0.049974
6.90862 12.64758 8.60534 0.014707 0.022663 0.022396
5.25370 7.94859 10.67154 0.013743 -0.025239 0.032109
8.83942 9.71523 10.52601 -0.031268 -0.006689 -0.034784
3.96010 11.60599 11.19241 -0.010120 0.031124 0.012592
6.06763 10.93137 7.74632 -0.012312 -0.010557 -0.031054
6.99611 13.19279 7.66047 -0.000183 -0.003050 -0.013650
7.26197 13.17930 9.49507 -0.005057 -0.006908 -0.004138
6.15110 7.34748 10.89846 -0.034104 0.001423 0.002966
4.83222 8.32046 11.62126 0.002360 -0.010048 -0.008637
4.50947 7.30353 10.18140 0.016429 0.002382 0.003494
8.76683 8.61555 10.46289 0.010139 0.016914 -0.016207
9.05200 10.11602 9.51900 -0.004896 -0.011317 0.018182
9.67795 9.97368 11.18813 0.001863 0.003530 0.016632
3.29547 10.73610 11.04848 0.012908 0.014161 -0.006685
3.62982 12.15682 12.08594 0.005325 -0.017392 -0.023044
3.86680 12.27114 10.31560 0.006251 -0.017341 0.014489
5.57520 9.01521 9.77932 0.008882 0.025357 -0.024504
7.65180 10.27519 11.07973 0.026387 -0.001267 0.003752
5.31079 11.20284 11.40517 -0.018522 0.019400 0.006899
-----------------------------------------------------------------------------------
total drift: -0.012279 -0.033720 0.005097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5498124664 eV
energy without entropy= -116.5620239645 energy(sigma->0) = -116.55388297
d Force = 0.1180363E-03[-0.362E-04, 0.272E-03] d Energy = 0.1200336E-03-0.200E-05
d Force =-0.6435588E+00[-0.635E+00,-0.652E+00] d Ewald =-0.6435586E+00-0.178E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 276( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8138428E-04 (-0.3000431E-02)
number of electron 53.9999969 magnetization 0.0000001
augmentation part 2.4830711 magnetization 0.0000003
free energy = -0.116549896455E+03 energy without entropy= -0.116562114526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 276( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2191350E-04 (-0.3971961E-04)
number of electron 53.9999969 magnetization 0.0000000
augmentation part 2.4829496 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
1.5253
free energy = -0.116549918368E+03 energy without entropy= -0.116562136001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 276( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3116848E-05 (-0.2170313E-05)
number of electron 53.9999969 magnetization 0.0000000
augmentation part 2.4829496 magnetization 0.0000001
free energy = -0.116549921485E+03 energy without entropy= -0.116562141782E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7820 2 -58.4230 3 -58.8388 4 -59.5765 5 -59.5415
6 -59.5342 7 -41.9003 8 -42.0492 9 -42.0090 10 -41.8380
11 -41.8641 12 -41.8617 13 -41.7981 14 -41.7966 15 -41.8032
16 -41.8001 17 -41.7966 18 -41.7795 19 -80.3281 20 -80.2579
21 -80.2561
E-fermi : -6.0840 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 -25.4684 1.00000
2 -24.8075 1.00000
3 -24.7757 1.00000
4 -18.7808 1.00000
5 -17.1349 1.00000
6 -16.7039 1.00000
7 -16.4222 1.00000
8 -14.1592 1.00000
9 -12.9166 1.00000
10 -11.8467 1.00000
11 -11.5799 1.00000
12 -11.3771 1.00000
13 -10.8767 1.00000
14 -10.8402 1.00000
15 -10.6777 1.00000
16 -10.4860 1.00000
17 -10.4240 1.00000
18 -10.2273 1.00000
19 -9.6621 1.00000
20 -8.2982 1.00000
21 -7.7555 1.00000
22 -7.5496 1.00000
23 -6.8995 1.00000
24 -6.8059 1.00000
25 -6.6776 1.00011
26 -6.6086 1.00066
27 -6.2517 0.99923
28 -1.6124 -0.00000
29 -0.5434 0.00000
30 -0.1766 0.00000
31 -0.1545 0.00000
32 0.0481 0.00000
33 0.1037 0.00000
34 0.1067 0.00000
35 0.2356 0.00000
36 0.2943 0.00000
37 0.3005 0.00000
38 0.3761 0.00000
39 0.4550 0.00000
40 0.4597 0.00000
41 0.4694 0.00000
42 0.4801 0.00000
43 0.5067 0.00000
44 0.5170 0.00000
45 0.5534 0.00000
46 0.5941 0.00000
47 0.6559 0.00000
48 0.6725 0.00000
49 0.6849 0.00000
50 0.7101 0.00000
51 0.7454 0.00000
52 0.7976 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4684 1.00000
2 -24.8075 1.00000
3 -24.7757 1.00000
4 -18.7808 1.00000
5 -17.1349 1.00000
6 -16.7039 1.00000
7 -16.4222 1.00000
8 -14.1592 1.00000
9 -12.9166 1.00000
10 -11.8467 1.00000
11 -11.5799 1.00000
12 -11.3771 1.00000
13 -10.8767 1.00000
14 -10.8402 1.00000
15 -10.6777 1.00000
16 -10.4860 1.00000
17 -10.4240 1.00000
18 -10.2273 1.00000
19 -9.6621 1.00000
20 -8.2982 1.00000
21 -7.7555 1.00000
22 -7.5496 1.00000
23 -6.8995 1.00000
24 -6.8059 1.00000
25 -6.6776 1.00011
26 -6.6086 1.00066
27 -6.2517 0.99923
28 -1.6124 -0.00000
29 -0.5434 0.00000
30 -0.1766 0.00000
31 -0.1545 0.00000
32 0.0481 0.00000
33 0.1037 0.00000
34 0.1067 0.00000
35 0.2356 0.00000
36 0.2943 0.00000
37 0.3005 0.00000
38 0.3761 0.00000
39 0.4550 0.00000
40 0.4597 0.00000
41 0.4694 0.00000
42 0.4801 0.00000
43 0.5067 0.00000
44 0.5170 0.00000
45 0.5535 0.00000
46 0.5941 0.00000
47 0.6559 0.00000
48 0.6725 0.00000
49 0.6849 0.00000
50 0.7101 0.00000
51 0.7454 0.00000
52 0.7976 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.003 0.008 -0.000 -0.006 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.006 -0.009 8.123 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
-0.000 -0.001 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.006 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.006 -0.009 8.123 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
-0.000 -0.001 -0.000 0.002 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.565 -5.961 -0.684 1.240 -0.106 0.293 -0.523 0.047
-5.961 3.260 0.497 -0.912 0.075 -0.197 0.353 -0.031
-0.684 0.497 5.216 0.598 0.009 -1.635 -0.306 -0.006
1.240 -0.912 0.598 5.387 0.233 -0.306 -1.682 -0.116
-0.106 0.075 0.009 0.233 5.551 -0.006 -0.116 -1.788
0.293 -0.197 -1.635 -0.306 -0.006 0.536 0.134 0.002
-0.523 0.353 -0.306 -1.682 -0.116 0.134 0.547 0.049
0.047 -0.031 -0.006 -0.116 -1.788 0.002 0.049 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 1124.53189 2181.70675 1319.03188 -66.70470 -221.38971 -228.02393
Hartree 1704.36799 2768.76842 2069.70676 -68.10089 -193.42331 -193.10153
E(xc) -215.75694 -215.42064 -215.61062 0.20554 -0.02461 0.03265
Local -3388.32808 -5517.52611 -3962.67242 133.28584 417.03357 420.20180
n-local -88.42294 -93.53548 -95.40300 -2.54373 -1.57907 -1.81362
augment 13.73771 15.24213 15.66270 0.66513 0.21569 0.39312
Kinetic 845.84188 856.72034 865.12892 3.13557 -0.85712 2.27838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0843557 -3.1004328 -3.2116362 -0.0572371 -0.0245710 -0.0331209
in kB -0.4118071 -0.4139536 -0.4288009 -0.0076420 -0.0032806 -0.0044221
external PRESSURE = -0.4181872 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.851E+01 -.350E+02 0.523E+02 0.849E+01 0.358E+02 -.544E+02 0.148E-01 -.757E+00 0.208E+01 0.144E-02 0.290E-02 0.485E-03
0.189E+02 -.367E+01 0.142E+03 -.195E+02 0.132E+01 -.139E+03 0.644E+00 0.233E+01 -.218E+01 0.166E-02 0.617E-03 -.312E-04
-.640E+02 -.183E+03 0.906E+02 0.642E+02 0.184E+03 -.908E+02 -.150E+00 -.408E+00 0.166E+00 0.700E-03 0.255E-03 0.226E-03
0.786E+02 0.215E+03 -.774E+02 -.801E+02 -.220E+03 0.813E+02 0.157E+01 0.505E+01 -.388E+01 -.307E-02 -.178E-03 -.184E-02
-.231E+03 0.745E+02 0.243E+02 0.236E+03 -.770E+02 -.267E+02 -.572E+01 0.250E+01 0.233E+01 0.289E-02 0.301E-02 0.280E-02
0.220E+03 -.979E+02 -.355E+02 -.226E+03 0.100E+03 0.347E+02 0.626E+01 -.205E+01 0.733E+00 0.174E-02 -.206E-02 0.108E-02
0.197E+02 0.189E+02 0.805E+02 -.214E+02 -.214E+02 -.853E+02 0.172E+01 0.246E+01 0.474E+01 0.544E-03 0.272E-03 0.675E-04
-.116E+02 -.493E+02 0.628E+02 0.121E+02 0.521E+02 -.678E+02 -.445E+00 -.282E+01 0.490E+01 0.244E-03 -.222E-04 0.123E-03
-.306E+02 -.619E+02 -.303E+02 0.325E+02 0.647E+02 0.349E+02 -.184E+01 -.276E+01 -.463E+01 -.116E-03 0.904E-04 -.493E-04
-.399E+02 0.706E+02 -.223E+02 0.444E+02 -.736E+02 0.235E+02 -.451E+01 0.304E+01 -.116E+01 -.784E-04 -.801E-03 -.743E-03
0.403E+02 0.187E+02 -.689E+02 -.424E+02 -.169E+02 0.737E+02 0.214E+01 -.184E+01 -.482E+01 -.481E-03 0.375E-03 0.122E-04
0.550E+02 0.657E+02 0.221E+02 -.588E+02 -.690E+02 -.246E+02 0.382E+01 0.332E+01 0.251E+01 -.103E-02 0.592E-03 -.530E-03
-.343E+02 0.760E+02 0.458E+01 0.340E+02 -.815E+02 -.492E+01 0.336E+00 0.553E+01 0.325E+00 0.138E-02 0.387E-03 0.154E-02
-.537E+02 -.115E+02 0.611E+02 0.549E+02 0.135E+02 -.661E+02 -.112E+01 -.202E+01 0.505E+01 -.609E-04 0.170E-05 0.276E-03
-.798E+02 -.672E+01 -.390E+02 0.841E+02 0.804E+01 0.424E+02 -.432E+01 -.132E+01 -.341E+01 -.130E-03 0.139E-02 -.365E-03
0.766E+02 0.336E+02 -.485E+00 -.800E+02 -.379E+02 -.249E+00 0.337E+01 0.434E+01 0.727E+00 0.391E-03 -.416E-03 0.103E-02
0.467E+02 -.454E+02 -.599E+02 -.484E+02 0.482E+02 0.645E+02 0.170E+01 -.283E+01 -.459E+01 0.449E-03 0.107E-03 0.735E-04
0.420E+02 -.567E+02 0.430E+02 -.425E+02 0.601E+02 -.474E+02 0.493E+00 -.338E+01 0.439E+01 -.120E-03 -.772E-03 -.695E-03
0.860E+02 0.145E+03 0.207E+03 -.903E+02 -.144E+03 -.242E+03 0.429E+01 -.755E+00 0.342E+02 0.367E-02 0.729E-02 -.195E-02
-.149E+03 -.416E+02 -.204E+03 0.145E+03 0.539E+02 0.237E+03 0.373E+01 -.123E+02 -.325E+02 -.460E-03 -.327E-02 0.363E-02
0.248E+02 -.116E+03 -.228E+03 -.610E+01 0.120E+03 0.258E+03 -.187E+02 -.452E+01 -.296E+02 0.919E-02 0.473E-02 0.126E-03
-----------------------------------------------------------------------------------------------
0.674E+01 0.912E+01 0.246E+02 -.284E-13 0.711E-13 -.227E-12 -.677E+01 -.916E+01 -.246E+02 0.188E-01 0.145E-01 0.526E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23279 10.45313 10.26373 -0.008837 -0.023252 -0.014873
6.40160 11.40753 8.67460 -0.002613 -0.012110 0.043416
6.90851 12.64751 8.60533 0.012254 0.022090 0.023421
5.25443 7.94832 10.67244 0.016173 -0.017960 0.025628
8.83875 9.71478 10.52551 -0.020466 -0.005885 -0.034483
3.96020 11.60660 11.19232 -0.012734 0.033303 0.007693
6.06707 10.93148 7.74632 -0.011822 -0.008654 -0.027838
6.99552 13.19280 7.66055 0.001063 -0.001910 -0.014584
7.26198 13.17894 9.49514 -0.004129 -0.005303 -0.003838
6.15238 7.34865 10.90001 -0.030639 -0.001890 0.004662
4.83216 8.32039 11.62148 0.000266 -0.008807 -0.003619
4.51128 7.30235 10.18217 0.013912 -0.000767 0.002922
8.76472 8.61536 10.46002 0.009235 0.015539 -0.015193
9.05276 10.11719 9.51939 -0.005578 -0.011441 0.018702
9.67748 9.97066 11.18870 -0.002253 0.002267 0.014141
3.29542 10.73733 11.04622 0.009324 0.011447 -0.006062
3.62944 12.15611 12.08640 0.004459 -0.016379 -0.021271
3.86804 12.27309 10.31647 0.004084 -0.015190 0.014039
5.57514 9.01489 9.77964 0.011777 0.029524 -0.026040
7.65185 10.27562 11.07940 0.021514 -0.000462 0.006000
5.31030 11.20260 11.40513 -0.004991 0.015839 0.007176
-----------------------------------------------------------------------------------
total drift: -0.010400 -0.033641 0.001001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5499214852 eV
energy without entropy= -116.5621417816 energy(sigma->0) = -116.55399492
d Force = 0.1070464E-03[ 0.973E-04, 0.117E-03] d Energy = 0.1090189E-03-0.197E-05
d Force =-0.2157926E+00[-0.214E+00,-0.217E+00] d Ewald =-0.2157926E+00 0.932E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000109 1 .order -0.000107 -0.000117 -0.000097
(g-gl).g = 0.102E-02 g.g = 0.921E-03 gl.gl = 0.703E-03
g(Force) = 0.921E-03 g(Stress)= 0.000E+00 ortho =-0.712E-04
gamma = 1.44592
trial = 0.14273
opt step = 0.57092 (harmonic = 0.85583) maximal distance =0.00781747
next E = -116.550163 (d E = -0.00035)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 277( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5486104E-05 (-0.2683065E-01)
number of electron 53.9999969 magnetization 0.0000000
augmentation part 2.4835242 magnetization -0.0000002
free energy = -0.116549912882E+03 energy without entropy= -0.116562156680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 277( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1841323E-03 (-0.3471068E-03)
number of electron 53.9999969 magnetization -0.0000000
augmentation part 2.4831440 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
1.5594
free energy = -0.116550097015E+03 energy without entropy= -0.116562336739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 277( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2155274E-04 (-0.1536176E-04)
number of electron 53.9999969 magnetization -0.0000000
augmentation part 2.4833309 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
0.9275 2.5223
free energy = -0.116550118567E+03 energy without entropy= -0.116562364049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 277( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1832708E-04 (-0.5778627E-05)
number of electron 53.9999969 magnetization -0.0000000
augmentation part 2.4834309 magnetization 0.0000019
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
2.4709 0.9395 0.9395
free energy = -0.116550136894E+03 energy without entropy= -0.116562380708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 277( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1612588E-05 (-0.1146059E-05)
number of electron 53.9999969 magnetization -0.0000000
augmentation part 2.4834309 magnetization 0.0000019
free energy = -0.116550135282E+03 energy without entropy= -0.116562376961E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7846 2 -58.4256 3 -58.8411 4 -59.5729 5 -59.5429
6 -59.5308 7 -41.9002 8 -42.0538 9 -42.0125 10 -41.8415
11 -41.8672 12 -41.8660 13 -41.7983 14 -41.7934 15 -41.7993
16 -41.8002 17 -41.7962 18 -41.7758 19 -80.3222 20 -80.2615
21 -80.2564
E-fermi : -6.0840 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 -25.4688 1.00000
2 -24.8050 1.00000
3 -24.7814 1.00000
4 -18.7853 1.00000
5 -17.1343 1.00000
6 -16.7038 1.00000
7 -16.4207 1.00000
8 -14.1615 1.00000
9 -12.9177 1.00000
10 -11.8440 1.00000
11 -11.5833 1.00000
12 -11.3808 1.00000
13 -10.8777 1.00000
14 -10.8412 1.00000
15 -10.6791 1.00000
16 -10.4863 1.00000
17 -10.4249 1.00000
18 -10.2300 1.00000
19 -9.6640 1.00000
20 -8.2997 1.00000
21 -7.7550 1.00000
22 -7.5489 1.00000
23 -6.9013 1.00000
24 -6.8052 1.00000
25 -6.6756 1.00012
26 -6.6071 1.00068
27 -6.2516 0.99920
28 -1.6146 -0.00000
29 -0.5430 0.00000
30 -0.1742 0.00000
31 -0.1569 0.00000
32 0.0482 0.00000
33 0.1040 0.00000
34 0.1073 0.00000
35 0.2363 0.00000
36 0.2916 0.00000
37 0.2989 0.00000
38 0.3753 0.00000
39 0.4542 0.00000
40 0.4606 0.00000
41 0.4680 0.00000
42 0.4794 0.00000
43 0.5060 0.00000
44 0.5180 0.00000
45 0.5506 0.00000
46 0.5910 0.00000
47 0.6558 0.00000
48 0.6716 0.00000
49 0.6852 0.00000
50 0.7054 0.00000
51 0.7464 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 -25.4688 1.00000
2 -24.8050 1.00000
3 -24.7814 1.00000
4 -18.7853 1.00000
5 -17.1343 1.00000
6 -16.7038 1.00000
7 -16.4207 1.00000
8 -14.1615 1.00000
9 -12.9177 1.00000
10 -11.8440 1.00000
11 -11.5833 1.00000
12 -11.3808 1.00000
13 -10.8777 1.00000
14 -10.8412 1.00000
15 -10.6791 1.00000
16 -10.4863 1.00000
17 -10.4249 1.00000
18 -10.2300 1.00000
19 -9.6640 1.00000
20 -8.2997 1.00000
21 -7.7550 1.00000
22 -7.5489 1.00000
23 -6.9013 1.00000
24 -6.8052 1.00000
25 -6.6756 1.00012
26 -6.6071 1.00068
27 -6.2516 0.99920
28 -1.6146 -0.00000
29 -0.5429 0.00000
30 -0.1741 0.00000
31 -0.1569 0.00000
32 0.0482 0.00000
33 0.1041 0.00000
34 0.1073 0.00000
35 0.2364 0.00000
36 0.2917 0.00000
37 0.2990 0.00000
38 0.3754 0.00000
39 0.4543 0.00000
40 0.4606 0.00000
41 0.4681 0.00000
42 0.4794 0.00000
43 0.5060 0.00000
44 0.5180 0.00000
45 0.5507 0.00000
46 0.5911 0.00000
47 0.6559 0.00000
48 0.6717 0.00000
49 0.6852 0.00000
50 0.7054 0.00000
51 0.7464 0.00000
52 0.7971 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.003 0.008 -0.000 -0.006 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-0.003 -0.005 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
-0.006 -0.009 8.123 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
-0.000 -0.000 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.006 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-0.003 -0.005 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
-0.006 -0.009 8.123 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
-0.000 -0.000 -0.000 0.002 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.555 -5.954 -0.678 1.239 -0.101 0.291 -0.523 0.045
-5.954 3.257 0.494 -0.911 0.072 -0.196 0.353 -0.030
-0.678 0.494 5.209 0.591 0.009 -1.632 -0.303 -0.006
1.239 -0.911 0.591 5.384 0.232 -0.303 -1.680 -0.115
-0.101 0.072 0.009 0.232 5.549 -0.006 -0.115 -1.787
0.291 -0.196 -1.632 -0.303 -0.006 0.535 0.133 0.002
-0.523 0.353 -0.303 -1.680 -0.115 0.133 0.546 0.049
0.045 -0.030 -0.006 -0.115 -1.787 0.002 0.049 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 1123.85405 2182.98932 1319.05592 -68.36879 -222.18777 -228.36763
Hartree 1703.78529 2769.92114 2069.72069 -69.14762 -193.96820 -193.45136
E(xc) -215.76508 -215.42841 -215.61853 0.20356 -0.02374 0.03326
Local -3387.07233 -5519.94739 -3962.68654 135.89083 418.37190 420.90843
n-local -88.45884 -93.54712 -95.40646 -2.55216 -1.59843 -1.81309
augment 13.74273 15.24015 15.66071 0.67141 0.21733 0.39263
Kinetic 845.94095 856.74964 865.14147 3.21522 -0.85558 2.26814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0290870 -3.0785139 -3.1885913 -0.0875536 -0.0444807 -0.0296169
in kB -0.4044279 -0.4110271 -0.4257241 -0.0116897 -0.0059388 -0.0039543
external PRESSURE = -0.4137263 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.837E+01 -.350E+02 0.523E+02 0.834E+01 0.358E+02 -.544E+02 -.115E-01 -.774E+00 0.211E+01 0.175E-02 0.168E-02 -.577E-03
0.190E+02 -.365E+01 0.142E+03 -.197E+02 0.130E+01 -.140E+03 0.641E+00 0.232E+01 -.218E+01 -.104E-02 0.217E-02 0.124E-03
-.642E+02 -.183E+03 0.907E+02 0.643E+02 0.184E+03 -.908E+02 -.160E+00 -.412E+00 0.172E+00 -.172E-02 0.152E-03 0.133E-03
0.783E+02 0.215E+03 -.776E+02 -.799E+02 -.220E+03 0.815E+02 0.156E+01 0.505E+01 -.390E+01 0.419E-02 -.734E-03 0.348E-02
-.231E+03 0.748E+02 0.244E+02 0.236E+03 -.773E+02 -.268E+02 -.570E+01 0.252E+01 0.234E+01 -.281E-02 -.170E-02 -.221E-02
0.220E+03 -.983E+02 -.355E+02 -.226E+03 0.100E+03 0.347E+02 0.626E+01 -.206E+01 0.727E+00 0.214E-02 0.307E-02 -.142E-02
0.197E+02 0.189E+02 0.805E+02 -.215E+02 -.214E+02 -.852E+02 0.172E+01 0.245E+01 0.473E+01 0.215E-05 0.474E-03 0.132E-03
-.115E+02 -.493E+02 0.629E+02 0.120E+02 0.522E+02 -.678E+02 -.436E+00 -.282E+01 0.491E+01 -.256E-03 -.518E-04 0.170E-03
-.307E+02 -.619E+02 -.303E+02 0.325E+02 0.646E+02 0.350E+02 -.184E+01 -.276E+01 -.463E+01 -.289E-03 -.648E-04 -.131E-03
-.401E+02 0.704E+02 -.225E+02 0.446E+02 -.735E+02 0.237E+02 -.453E+01 0.302E+01 -.117E+01 -.127E-03 0.481E-03 0.167E-03
0.404E+02 0.186E+02 -.689E+02 -.426E+02 -.168E+02 0.737E+02 0.216E+01 -.185E+01 -.482E+01 0.985E-03 -.302E-03 -.148E-03
0.548E+02 0.659E+02 0.221E+02 -.586E+02 -.692E+02 -.246E+02 0.380E+01 0.334E+01 0.252E+01 0.564E-03 0.288E-05 0.384E-03
-.342E+02 0.760E+02 0.504E+01 0.338E+02 -.816E+02 -.541E+01 0.357E+00 0.553E+01 0.362E+00 -.181E-03 0.135E-03 -.738E-04
-.539E+02 -.117E+02 0.609E+02 0.551E+02 0.138E+02 -.659E+02 -.115E+01 -.205E+01 0.504E+01 -.508E-03 -.239E-03 -.253E-03
-.797E+02 -.623E+01 -.391E+02 0.840E+02 0.750E+01 0.425E+02 -.432E+01 -.128E+01 -.342E+01 -.205E-04 0.120E-04 0.610E-04
0.767E+02 0.335E+02 -.675E-01 -.801E+02 -.378E+02 -.698E+00 0.338E+01 0.434E+01 0.761E+00 0.512E-03 0.686E-03 -.479E-04
0.467E+02 -.452E+02 -.600E+02 -.484E+02 0.480E+02 0.646E+02 0.171E+01 -.281E+01 -.460E+01 0.557E-03 0.224E-03 -.621E-03
0.418E+02 -.570E+02 0.428E+02 -.423E+02 0.604E+02 -.472E+02 0.475E+00 -.340E+01 0.438E+01 0.496E-03 -.160E-03 0.336E-03
0.863E+02 0.145E+03 0.207E+03 -.906E+02 -.144E+03 -.242E+03 0.436E+01 -.715E+00 0.342E+02 0.170E-02 -.301E-02 0.313E-02
-.149E+03 -.422E+02 -.204E+03 0.145E+03 0.546E+02 0.237E+03 0.369E+01 -.124E+02 -.325E+02 0.151E-02 0.274E-02 -.342E-02
0.249E+02 -.115E+03 -.228E+03 -.609E+01 0.120E+03 0.258E+03 -.187E+02 -.439E+01 -.296E+02 -.447E-02 0.164E-02 -.117E-02
-----------------------------------------------------------------------------------------------
0.674E+01 0.908E+01 0.246E+02 0.284E-13 0.284E-13 -.568E-13 -.676E+01 -.912E+01 -.246E+02 0.299E-02 0.722E-02 -.196E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23251 10.45346 10.26328 -0.031691 -0.041118 0.001217
6.40064 11.40778 8.67472 -0.009089 -0.025034 0.026532
6.90821 12.64732 8.60532 0.007918 0.024268 0.027873
5.25663 7.94750 10.67512 0.020810 0.003997 0.004209
8.83673 9.71343 10.52399 0.015888 -0.000237 -0.032858
3.96050 11.60845 11.19204 -0.023456 0.039102 -0.006195
6.06537 10.93181 7.74633 -0.010404 -0.004062 -0.020532
6.99373 13.19285 7.66079 0.005275 0.002323 -0.019182
7.26202 13.17787 9.49536 -0.000867 -0.000332 -0.003611
6.15623 7.35217 10.90465 -0.017375 -0.015163 0.009448
4.83197 8.32016 11.62214 -0.007967 -0.004579 0.013178
4.51669 7.29882 10.18450 0.005690 -0.009895 -0.000620
8.75836 8.61480 10.45143 0.006710 0.012787 -0.013089
9.05505 10.12067 9.52056 -0.006855 -0.011720 0.021427
9.67605 9.96159 11.19041 -0.018429 -0.002518 0.002572
3.29527 10.74101 11.03942 -0.000467 0.004159 -0.004672
3.62832 12.15399 12.08781 0.001679 -0.013658 -0.016232
3.87177 12.27896 10.31908 -0.002647 -0.007952 0.010310
5.57494 9.01394 9.78063 0.021300 0.041896 -0.018767
7.65200 10.27690 11.07840 0.008765 0.003371 0.012315
5.30880 11.20188 11.40501 0.035212 0.004364 0.006677
-----------------------------------------------------------------------------------
total drift: -0.007985 -0.035285 0.008099
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5501352818 eV
energy without entropy= -116.5623769613 energy(sigma->0) = -116.55421584
d Force = 0.2031464E-03[ 0.114E-03, 0.292E-03] d Energy = 0.2137966E-03-0.107E-04
d Force =-0.6287386E+00[-0.615E+00,-0.643E+00] d Ewald =-0.6287407E+00 0.211E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 278( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1015375E-02 (-0.1077666E+00)
number of electron 53.9999968 magnetization 0.0000004
augmentation part 2.4840651 magnetization -0.0000015
free energy = -0.116549121519E+03 energy without entropy= -0.116561415460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 278( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8051645E-03 (-0.1393391E-02)
number of electron 53.9999968 magnetization 0.0000005
augmentation part 2.4834787 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
1.5739
free energy = -0.116549926684E+03 energy without entropy= -0.116562214390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 278( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2966849E-04 (-0.6264089E-04)
number of electron 53.9999968 magnetization 0.0000004
augmentation part 2.4838408 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
0.9252 2.5177
free energy = -0.116549956352E+03 energy without entropy= -0.116562254799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 278( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6662795E-04 (-0.2177335E-04)
number of electron 53.9999968 magnetization 0.0000003
augmentation part 2.4840246 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
2.4484 1.0245 1.0245
free energy = -0.116550022980E+03 energy without entropy= -0.116562317913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 278( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5858558E-05 (-0.4952884E-05)
number of electron 53.9999968 magnetization 0.0000003
augmentation part 2.4840246 magnetization 0.0000006
free energy = -0.116550017122E+03 energy without entropy= -0.116562307627E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7893 2 -58.4302 3 -58.8452 4 -59.5672 5 -59.5457
6 -59.5251 7 -41.8995 8 -42.0621 9 -42.0188 10 -41.8514
11 -41.8752 12 -41.8728 13 -41.7983 14 -41.7864 15 -41.7871
16 -41.7982 17 -41.7959 18 -41.7696 19 -80.3130 20 -80.2690
21 -80.2555
E-fermi : -6.0840 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 -25.4702 1.00000
2 -24.8045 1.00000
3 -24.7882 1.00000
4 -18.7937 1.00000
5 -17.1326 1.00000
6 -16.7039 1.00000
7 -16.4164 1.00000
8 -14.1656 1.00000
9 -12.9198 1.00000
10 -11.8392 1.00000
11 -11.5896 1.00000
12 -11.3878 1.00000
13 -10.8798 1.00000
14 -10.8432 1.00000
15 -10.6813 1.00000
16 -10.4867 1.00000
17 -10.4268 1.00000
18 -10.2346 1.00000
19 -9.6674 1.00000
20 -8.3023 1.00000
21 -7.7543 1.00000
22 -7.5472 1.00000
23 -6.9044 1.00000
24 -6.8041 1.00000
25 -6.6719 1.00013
26 -6.6040 1.00073
27 -6.2516 0.99913
28 -1.6185 -0.00000
29 -0.5414 0.00000
30 -0.1703 0.00000
31 -0.1582 0.00000
32 0.0487 0.00000
33 0.1031 0.00000
34 0.1085 0.00000
35 0.2356 0.00000
36 0.2880 0.00000
37 0.2978 0.00000
38 0.3744 0.00000
39 0.4521 0.00000
40 0.4591 0.00000
41 0.4672 0.00000
42 0.4786 0.00000
43 0.5036 0.00000
44 0.5164 0.00000
45 0.5468 0.00000
46 0.5880 0.00000
47 0.6527 0.00000
48 0.6718 0.00000
49 0.6850 0.00000
50 0.7019 0.00000
51 0.7457 0.00000
52 0.7968 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4702 1.00000
2 -24.8045 1.00000
3 -24.7882 1.00000
4 -18.7937 1.00000
5 -17.1326 1.00000
6 -16.7039 1.00000
7 -16.4164 1.00000
8 -14.1656 1.00000
9 -12.9198 1.00000
10 -11.8392 1.00000
11 -11.5896 1.00000
12 -11.3878 1.00000
13 -10.8798 1.00000
14 -10.8432 1.00000
15 -10.6813 1.00000
16 -10.4867 1.00000
17 -10.4268 1.00000
18 -10.2346 1.00000
19 -9.6674 1.00000
20 -8.3023 1.00000
21 -7.7543 1.00000
22 -7.5472 1.00000
23 -6.9044 1.00000
24 -6.8041 1.00000
25 -6.6719 1.00013
26 -6.6040 1.00073
27 -6.2516 0.99913
28 -1.6185 -0.00000
29 -0.5414 0.00000
30 -0.1703 0.00000
31 -0.1582 0.00000
32 0.0487 0.00000
33 0.1031 0.00000
34 0.1085 0.00000
35 0.2355 0.00000
36 0.2880 0.00000
37 0.2977 0.00000
38 0.3744 0.00000
39 0.4520 0.00000
40 0.4591 0.00000
41 0.4671 0.00000
42 0.4786 0.00000
43 0.5036 0.00000
44 0.5164 0.00000
45 0.5467 0.00000
46 0.5879 0.00000
47 0.6525 0.00000
48 0.6717 0.00000
49 0.6849 0.00000
50 0.7018 0.00000
51 0.7457 0.00000
52 0.7968 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.003 0.008 -0.000 -0.006 0.015 -0.000
27.408 38.254 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-0.003 -0.005 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
-0.006 -0.009 8.123 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
-0.000 -0.000 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.408 -0.003 0.008 -0.000 -0.006 0.015 -0.000
27.408 38.254 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-0.003 -0.005 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
-0.006 -0.009 8.123 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
-0.000 -0.000 -0.000 0.002 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.535 -5.942 -0.669 1.235 -0.089 0.288 -0.522 0.040
-5.942 3.249 0.488 -0.910 0.066 -0.194 0.353 -0.028
-0.669 0.488 5.195 0.576 0.009 -1.627 -0.298 -0.006
1.235 -0.910 0.576 5.377 0.229 -0.298 -1.677 -0.114
-0.089 0.066 0.009 0.229 5.547 -0.006 -0.114 -1.787
0.288 -0.194 -1.627 -0.298 -0.006 0.533 0.131 0.002
-0.522 0.353 -0.298 -1.677 -0.114 0.131 0.545 0.048
0.040 -0.028 -0.006 -0.114 -1.787 0.002 0.048 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 1122.44035 2185.53729 1319.09517 -71.68377 -223.78139 -229.04299
Hartree 1702.56036 2772.21635 2069.73292 -71.24652 -195.06863 -194.14755
E(xc) -215.77772 -215.44009 -215.63063 0.19958 -0.02198 0.03461
Local -3384.45257 -5524.76971 -3962.69742 141.09480 421.06027 422.30539
n-local -88.52459 -93.56837 -95.41020 -2.56975 -1.63812 -1.80723
augment 13.75183 15.23509 15.65592 0.68411 0.22052 0.39146
Kinetic 846.12640 856.78738 865.14627 3.37679 -0.85023 2.24509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9317873 -3.0579087 -3.1638103 -0.1447663 -0.0795559 -0.0212217
in kB -0.3914369 -0.4082760 -0.4224154 -0.0193284 -0.0106219 -0.0028334
external PRESSURE = -0.4073761 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.808E+01 -.350E+02 0.524E+02 0.806E+01 0.357E+02 -.545E+02 -.636E-01 -.807E+00 0.215E+01 0.220E-02 0.102E-02 -.224E-02
0.193E+02 -.361E+01 0.142E+03 -.200E+02 0.125E+01 -.140E+03 0.637E+00 0.230E+01 -.219E+01 -.185E-02 0.284E-02 0.385E-04
-.644E+02 -.183E+03 0.908E+02 0.646E+02 0.184E+03 -.909E+02 -.180E+00 -.421E+00 0.181E+00 -.270E-02 0.364E-03 0.241E-04
0.778E+02 0.215E+03 -.781E+02 -.793E+02 -.220E+03 0.820E+02 0.155E+01 0.505E+01 -.392E+01 0.735E-02 0.129E-02 0.242E-02
-.231E+03 0.754E+02 0.247E+02 0.237E+03 -.780E+02 -.270E+02 -.567E+01 0.255E+01 0.235E+01 -.486E-02 -.287E-02 -.377E-02
0.220E+03 -.989E+02 -.355E+02 -.227E+03 0.101E+03 0.347E+02 0.626E+01 -.209E+01 0.714E+00 0.340E-02 0.475E-02 -.269E-02
0.198E+02 0.189E+02 0.805E+02 -.216E+02 -.213E+02 -.852E+02 0.172E+01 0.245E+01 0.472E+01 -.994E-06 0.609E-03 0.263E-03
-.114E+02 -.494E+02 0.629E+02 0.118E+02 0.522E+02 -.678E+02 -.420E+00 -.283E+01 0.491E+01 -.394E-03 -.942E-04 0.267E-03
-.307E+02 -.618E+02 -.304E+02 0.326E+02 0.646E+02 0.350E+02 -.184E+01 -.275E+01 -.464E+01 -.457E-03 -.943E-04 -.265E-03
-.404E+02 0.701E+02 -.229E+02 0.449E+02 -.732E+02 0.241E+02 -.456E+01 0.299E+01 -.119E+01 -.126E-03 0.853E-03 -.525E-04
0.407E+02 0.185E+02 -.688E+02 -.429E+02 -.167E+02 0.737E+02 0.219E+01 -.186E+01 -.482E+01 0.158E-02 -.309E-03 -.409E-03
0.544E+02 0.663E+02 0.221E+02 -.582E+02 -.697E+02 -.246E+02 0.378E+01 0.338E+01 0.253E+01 0.850E-03 0.220E-03 0.201E-03
-.338E+02 0.761E+02 0.594E+01 0.334E+02 -.816E+02 -.638E+01 0.398E+00 0.552E+01 0.435E+00 -.310E-03 0.478E-04 -.825E-04
-.543E+02 -.123E+02 0.606E+02 0.555E+02 0.143E+02 -.655E+02 -.119E+01 -.209E+01 0.500E+01 -.912E-03 -.340E-03 -.652E-03
-.796E+02 -.525E+01 -.394E+02 0.839E+02 0.642E+01 0.428E+02 -.430E+01 -.119E+01 -.344E+01 0.111E-03 0.133E-03 0.238E-03
0.768E+02 0.332E+02 0.765E+00 -.803E+02 -.376E+02 -.160E+01 0.339E+01 0.433E+01 0.830E+00 0.830E-03 0.894E-03 -.124E-03
0.469E+02 -.448E+02 -.603E+02 -.486E+02 0.475E+02 0.649E+02 0.172E+01 -.277E+01 -.462E+01 0.914E-03 0.401E-03 -.965E-03
0.414E+02 -.576E+02 0.425E+02 -.419E+02 0.611E+02 -.468E+02 0.438E+00 -.344E+01 0.435E+01 0.821E-03 -.355E-03 0.394E-03
0.869E+02 0.145E+03 0.207E+03 -.914E+02 -.145E+03 -.241E+03 0.450E+01 -.637E+00 0.341E+02 0.174E-02 -.507E-02 0.133E-02
-.149E+03 -.435E+02 -.204E+03 0.146E+03 0.561E+02 0.237E+03 0.361E+01 -.126E+02 -.325E+02 0.210E-02 0.543E-02 -.585E-02
0.249E+02 -.114E+03 -.228E+03 -.608E+01 0.118E+03 0.258E+03 -.187E+02 -.414E+01 -.296E+02 -.668E-02 0.173E-02 -.246E-02
-----------------------------------------------------------------------------------------------
0.673E+01 0.899E+01 0.246E+02 -.142E-13 0.426E-13 0.171E-12 -.674E+01 -.904E+01 -.246E+02 0.363E-02 0.115E-01 -.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23194 10.45410 10.26237 -0.075268 -0.075132 0.033114
6.39874 11.40828 8.67497 -0.022281 -0.048505 -0.008222
6.90759 12.64692 8.60530 -0.001638 0.028142 0.036427
5.26103 7.94586 10.68049 0.029116 0.047845 -0.040015
8.83270 9.71073 10.52094 0.084883 0.004418 -0.032093
3.96109 11.61214 11.19147 -0.044778 0.048902 -0.034900
6.06198 10.93246 7.74634 -0.007326 0.005352 -0.005218
6.99016 13.19295 7.66127 0.014017 0.010773 -0.027507
7.26210 13.17573 9.49581 0.005964 0.009673 -0.002501
6.16394 7.35920 10.91394 0.006498 -0.038840 0.019260
4.83160 8.31970 11.62346 -0.023046 0.003042 0.045573
4.52753 7.29176 10.18914 -0.008146 -0.027522 -0.005724
8.74565 8.61368 10.43426 0.002727 0.013525 -0.008074
9.05963 10.12764 9.52292 -0.009763 -0.015034 0.031209
9.67319 9.94344 11.19383 -0.053366 -0.012241 -0.023054
3.29497 10.74838 11.02583 -0.017452 -0.006447 -0.000606
3.62606 12.14975 12.09061 -0.002862 -0.009502 -0.008444
3.87923 12.29068 10.32429 -0.015320 0.003785 0.007573
5.57454 9.01204 9.78259 0.040848 0.066081 -0.008964
7.65231 10.27947 11.07639 -0.015698 0.010229 0.024313
5.30581 11.20042 11.40476 0.112893 -0.018542 0.007853
-----------------------------------------------------------------------------------
total drift: -0.012520 -0.038307 0.007307
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5500171217 eV
energy without entropy= -116.5623076272 energy(sigma->0) = -116.55411396
d Force =-0.1171353E-03[-0.463E-03, 0.229E-03] d Energy =-0.1181602E-03 0.102E-05
d Force =-0.1173529E+01[-0.112E+01,-0.123E+01] d Ewald =-0.1173539E+01 0.101E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 279( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2353633E-03 (-0.4828868E-01)
number of electron 53.9999968 magnetization 0.0000003
augmentation part 2.4831378 magnetization 0.0000003
free energy = -0.116549787617E+03 energy without entropy= -0.116562043971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 279( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3372316E-03 (-0.6269850E-03)
number of electron 53.9999968 magnetization 0.0000002
augmentation part 2.4837784 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
1.5388
free energy = -0.116550124849E+03 energy without entropy= -0.116562386262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 279( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2541904E-04 (-0.2899978E-04)
number of electron 53.9999968 magnetization 0.0000002
augmentation part 2.4834340 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
0.9178 2.5162
free energy = -0.116550150268E+03 energy without entropy= -0.116562402884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 279( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3587530E-04 (-0.1069335E-04)
number of electron 53.9999968 magnetization 0.0000002
augmentation part 2.4833146 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
2.4494 0.9958 0.9958
free energy = -0.116550186143E+03 energy without entropy= -0.116562441175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 279( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2348459E-05 (-0.2186651E-05)
number of electron 53.9999968 magnetization 0.0000002
augmentation part 2.4833146 magnetization 0.0000002
free energy = -0.116550183794E+03 energy without entropy= -0.116562442066E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7864 2 -58.4282 3 -58.8436 4 -59.5715 5 -59.5437
6 -59.5296 7 -41.9013 8 -42.0580 9 -42.0160 10 -41.8457
11 -41.8696 12 -41.8660 13 -41.8003 14 -41.7925 15 -41.7946
16 -41.7982 17 -41.7957 18 -41.7742 19 -80.3202 20 -80.2642
21 -80.2554
E-fermi : -6.0844 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 -25.4696 1.00000
2 -24.8046 1.00000
3 -24.7847 1.00000
4 -18.7894 1.00000
5 -17.1340 1.00000
6 -16.7038 1.00000
7 -16.4195 1.00000
8 -14.1639 1.00000
9 -12.9190 1.00000
10 -11.8429 1.00000
11 -11.5857 1.00000
12 -11.3840 1.00000
13 -10.8787 1.00000
14 -10.8423 1.00000
15 -10.6799 1.00000
16 -10.4868 1.00000
17 -10.4256 1.00000
18 -10.2315 1.00000
19 -9.6662 1.00000
20 -8.3013 1.00000
21 -7.7550 1.00000
22 -7.5487 1.00000
23 -6.9033 1.00000
24 -6.8052 1.00000
25 -6.6749 1.00012
26 -6.6064 1.00070
27 -6.2520 0.99918
28 -1.6170 -0.00000
29 -0.5430 0.00000
30 -0.1729 0.00000
31 -0.1589 0.00000
32 0.0497 0.00000
33 0.1042 0.00000
34 0.1059 0.00000
35 0.2402 0.00000
36 0.2913 0.00000
37 0.3001 0.00000
38 0.3768 0.00000
39 0.4533 0.00000
40 0.4603 0.00000
41 0.4686 0.00000
42 0.4789 0.00000
43 0.5068 0.00000
44 0.5203 0.00000
45 0.5522 0.00000
46 0.5929 0.00000
47 0.6553 0.00000
48 0.6749 0.00000
49 0.6879 0.00000
50 0.7056 0.00000
51 0.7480 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 -25.4696 1.00000
2 -24.8046 1.00000
3 -24.7847 1.00000
4 -18.7894 1.00000
5 -17.1340 1.00000
6 -16.7038 1.00000
7 -16.4195 1.00000
8 -14.1639 1.00000
9 -12.9190 1.00000
10 -11.8429 1.00000
11 -11.5857 1.00000
12 -11.3840 1.00000
13 -10.8787 1.00000
14 -10.8423 1.00000
15 -10.6799 1.00000
16 -10.4868 1.00000
17 -10.4256 1.00000
18 -10.2315 1.00000
19 -9.6662 1.00000
20 -8.3013 1.00000
21 -7.7550 1.00000
22 -7.5487 1.00000
23 -6.9033 1.00000
24 -6.8052 1.00000
25 -6.6749 1.00012
26 -6.6064 1.00070
27 -6.2520 0.99918
28 -1.6170 -0.00000
29 -0.5430 0.00000
30 -0.1729 0.00000
31 -0.1589 0.00000
32 0.0497 0.00000
33 0.1042 0.00000
34 0.1060 0.00000
35 0.2402 0.00000
36 0.2912 0.00000
37 0.3001 0.00000
38 0.3768 0.00000
39 0.4533 0.00000
40 0.4602 0.00000
41 0.4686 0.00000
42 0.4789 0.00000
43 0.5067 0.00000
44 0.5203 0.00000
45 0.5522 0.00000
46 0.5928 0.00000
47 0.6553 0.00000
48 0.6749 0.00000
49 0.6879 0.00000
50 0.7056 0.00000
51 0.7480 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
19.639 27.407 -0.003 0.008 -0.000 -0.006 0.015 -0.000
27.407 38.254 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-0.003 -0.005 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
-0.006 -0.009 8.123 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
-0.000 -0.000 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.006 0.015 -0.000
27.407 38.254 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-0.003 -0.005 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
-0.006 -0.009 8.123 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
-0.000 -0.000 -0.000 0.002 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.545 -5.949 -0.675 1.237 -0.096 0.290 -0.522 0.043
-5.949 3.253 0.492 -0.910 0.069 -0.196 0.353 -0.029
-0.675 0.492 5.204 0.585 0.009 -1.630 -0.301 -0.006
1.237 -0.910 0.585 5.380 0.231 -0.301 -1.679 -0.115
-0.096 0.069 0.009 0.231 5.548 -0.006 -0.115 -1.787
0.290 -0.196 -1.630 -0.301 -0.006 0.534 0.132 0.002
-0.522 0.353 -0.301 -1.679 -0.115 0.132 0.546 0.049
0.043 -0.029 -0.006 -0.115 -1.787 0.002 0.049 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 1123.39515 2183.83438 1319.07020 -69.46691 -222.71508 -228.59271
Hartree 1703.37921 2770.69314 2069.73093 -69.85234 -194.33856 -193.68305
E(xc) -215.76968 -215.43254 -215.62274 0.20233 -0.02313 0.03373
Local -3386.21709 -5521.56263 -3962.70235 137.62736 419.26829 421.37339
n-local -88.48259 -93.55489 -95.40901 -2.55745 -1.61145 -1.81101
augment 13.74491 15.23770 15.65826 0.67560 0.21837 0.39223
Kinetic 846.00681 856.76547 865.14390 3.27172 -0.85133 2.26164
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9991339 -3.0752278 -3.1866682 -0.0996963 -0.0528978 -0.0257830
in kB -0.4004287 -0.4105884 -0.4254673 -0.0133109 -0.0070626 -0.0034424
external PRESSURE = -0.4121615 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.827E+01 -.350E+02 0.523E+02 0.825E+01 0.358E+02 -.544E+02 -.284E-01 -.783E+00 0.212E+01 -.902E-03 -.615E-03 0.991E-03
0.191E+02 -.363E+01 0.142E+03 -.198E+02 0.128E+01 -.140E+03 0.641E+00 0.231E+01 -.218E+01 0.191E-02 -.174E-02 -.499E-03
-.643E+02 -.183E+03 0.907E+02 0.644E+02 0.184E+03 -.909E+02 -.166E+00 -.415E+00 0.175E+00 0.221E-02 0.627E-04 -.343E-03
0.782E+02 0.215E+03 -.778E+02 -.797E+02 -.220E+03 0.817E+02 0.156E+01 0.505E+01 -.391E+01 -.431E-02 0.249E-03 -.289E-02
-.231E+03 0.750E+02 0.245E+02 0.236E+03 -.775E+02 -.269E+02 -.569E+01 0.253E+01 0.234E+01 0.371E-02 0.219E-02 0.286E-02
0.220E+03 -.985E+02 -.355E+02 -.227E+03 0.101E+03 0.347E+02 0.626E+01 -.207E+01 0.722E+00 -.129E-02 -.312E-02 0.158E-02
0.198E+02 0.189E+02 0.805E+02 -.215E+02 -.214E+02 -.852E+02 0.172E+01 0.245E+01 0.473E+01 0.169E-03 -.282E-03 -.214E-03
-.115E+02 -.494E+02 0.629E+02 0.119E+02 0.522E+02 -.678E+02 -.431E+00 -.282E+01 0.491E+01 0.284E-03 0.837E-04 -.201E-03
-.307E+02 -.619E+02 -.303E+02 0.325E+02 0.646E+02 0.350E+02 -.184E+01 -.275E+01 -.464E+01 0.334E-03 0.926E-04 0.929E-04
-.402E+02 0.703E+02 -.226E+02 0.447E+02 -.734E+02 0.238E+02 -.454E+01 0.301E+01 -.118E+01 0.279E-03 -.451E-03 -.554E-04
0.405E+02 0.186E+02 -.689E+02 -.427E+02 -.167E+02 0.737E+02 0.217E+01 -.185E+01 -.482E+01 -.865E-03 0.331E-03 0.176E-03
0.547E+02 0.660E+02 0.221E+02 -.585E+02 -.694E+02 -.246E+02 0.380E+01 0.335E+01 0.252E+01 -.350E-03 0.310E-04 -.232E-03
-.341E+02 0.761E+02 0.533E+01 0.337E+02 -.816E+02 -.573E+01 0.371E+00 0.552E+01 0.386E+00 0.284E-03 0.138E-03 0.127E-03
-.541E+02 -.119E+02 0.608E+02 0.552E+02 0.139E+02 -.658E+02 -.116E+01 -.206E+01 0.503E+01 0.571E-03 0.291E-03 0.524E-03
-.797E+02 -.590E+01 -.392E+02 0.840E+02 0.714E+01 0.426E+02 -.431E+01 -.125E+01 -.343E+01 -.252E-03 -.117E-03 -.227E-03
0.768E+02 0.334E+02 0.208E+00 -.801E+02 -.377E+02 -.995E+00 0.338E+01 0.434E+01 0.784E+00 -.299E-03 -.521E-03 0.372E-04
0.468E+02 -.450E+02 -.601E+02 -.485E+02 0.478E+02 0.647E+02 0.171E+01 -.279E+01 -.461E+01 -.379E-03 -.197E-03 0.663E-03
0.417E+02 -.572E+02 0.427E+02 -.422E+02 0.606E+02 -.471E+02 0.463E+00 -.341E+01 0.437E+01 -.276E-03 0.347E-03 -.438E-03
0.865E+02 0.145E+03 0.207E+03 -.909E+02 -.144E+03 -.242E+03 0.441E+01 -.687E+00 0.342E+02 -.601E-04 0.444E-02 -.209E-02
-.149E+03 -.426E+02 -.204E+03 0.145E+03 0.551E+02 0.237E+03 0.366E+01 -.125E+02 -.325E+02 -.945E-03 -.385E-02 0.433E-02
0.249E+02 -.115E+03 -.228E+03 -.609E+01 0.119E+03 0.258E+03 -.187E+02 -.431E+01 -.296E+02 0.703E-02 -.282E-03 0.132E-02
-----------------------------------------------------------------------------------------------
0.673E+01 0.906E+01 0.246E+02 -.426E-13 0.142E-13 -.568E-13 -.675E+01 -.909E+01 -.246E+02 0.685E-02 -.291E-02 0.551E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23232 10.45367 10.26298 -0.046739 -0.052959 0.011804
6.40001 11.40794 8.67480 -0.013533 -0.031957 0.016082
6.90800 12.64719 8.60531 0.004463 0.025022 0.031313
5.25809 7.94696 10.67690 0.023750 0.017911 -0.010189
8.83540 9.71254 10.52298 0.035711 0.000015 -0.034115
3.96069 11.60967 11.19185 -0.029726 0.043317 -0.015618
6.06425 10.93202 7.74633 -0.009446 -0.000909 -0.014668
6.99255 13.19288 7.66095 0.008115 0.004879 -0.021145
7.26205 13.17716 9.49551 0.001348 0.002771 -0.002818
6.15878 7.35449 10.90773 -0.010281 -0.022111 0.012890
4.83185 8.32001 11.62258 -0.012053 -0.002512 0.023307
4.52028 7.29649 10.18603 0.001392 -0.015807 -0.001653
8.75416 8.61443 10.44575 0.005237 0.012313 -0.011227
9.05656 10.12298 9.52134 -0.007927 -0.012843 0.024399
9.67510 9.95559 11.19154 -0.028329 -0.005783 -0.004148
3.29517 10.74345 11.03493 -0.005809 0.000782 -0.002958
3.62757 12.15259 12.08873 0.000819 -0.012669 -0.014020
3.87424 12.28284 10.32080 -0.006321 -0.004861 0.011129
5.57481 9.01331 9.78127 0.027881 0.052227 -0.023091
7.65211 10.27775 11.07773 0.000367 0.005276 0.016728
5.30781 11.20139 11.40493 0.061081 -0.002101 0.007998
-----------------------------------------------------------------------------------
total drift: -0.012422 -0.032842 -0.002974
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5501837944 eV
energy without entropy= -116.5624420656 energy(sigma->0) = -116.55426988
d Force = 0.1507905E-03[-0.833E-05, 0.310E-03] d Energy = 0.1666728E-03-0.159E-04
d Force = 0.7730955E+00[ 0.798E+00, 0.748E+00] d Ewald = 0.7730981E+00-0.258E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 280( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1923989E-03 (-0.1048377E-01)
number of electron 53.9999968 magnetization 0.0000002
augmentation part 2.4833412 magnetization 0.0000002
free energy = -0.116550378542E+03 energy without entropy= -0.116562631230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 280( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5988416E-04 (-0.1229054E-03)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4830694 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7442
1.7442
free energy = -0.116550438426E+03 energy without entropy= -0.116562690717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 280( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8638427E-05 (-0.7537840E-05)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4830694 magnetization 0.0000001
free energy = -0.116550447064E+03 energy without entropy= -0.116562702076E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4282 3 -58.8439 4 -59.5755 5 -59.5404
6 -59.5287 7 -41.8981 8 -42.0549 9 -42.0205 10 -41.8524
11 -41.8717 12 -41.8671 13 -41.8008 14 -41.7969 15 -41.7932
16 -41.7988 17 -41.8026 18 -41.7815 19 -80.3233 20 -80.2607
21 -80.2540
E-fermi : -6.0850 XC(G=0): -0.2557 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4670 1.00000
2 -24.8022 1.00000
3 -24.7798 1.00000
4 -18.7854 1.00000
5 -17.1344 1.00000
6 -16.7079 1.00000
7 -16.4208 1.00000
8 -14.1638 1.00000
9 -12.9170 1.00000
10 -11.8424 1.00000
11 -11.5838 1.00000
12 -11.3826 1.00000
13 -10.8792 1.00000
14 -10.8411 1.00000
15 -10.6795 1.00000
16 -10.4862 1.00000
17 -10.4258 1.00000
18 -10.2294 1.00000
19 -9.6644 1.00000
20 -8.3035 1.00000
21 -7.7578 1.00000
22 -7.5515 1.00000
23 -6.9010 1.00000
24 -6.8064 1.00000
25 -6.6756 1.00012
26 -6.6072 1.00069
27 -6.2526 0.99918
28 -1.6188 -0.00000
29 -0.5449 0.00000
30 -0.1767 0.00000
31 -0.1607 0.00000
32 0.0476 0.00000
33 0.1026 0.00000
34 0.1061 0.00000
35 0.2406 0.00000
36 0.2952 0.00000
37 0.3023 0.00000
38 0.3738 0.00000
39 0.4555 0.00000
40 0.4585 0.00000
41 0.4679 0.00000
42 0.4775 0.00000
43 0.5046 0.00000
44 0.5176 0.00000
45 0.5597 0.00000
46 0.5972 0.00000
47 0.6548 0.00000
48 0.6734 0.00000
49 0.6933 0.00000
50 0.7095 0.00000
51 0.7524 0.00000
52 0.7965 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4670 1.00000
2 -24.8022 1.00000
3 -24.7798 1.00000
4 -18.7854 1.00000
5 -17.1344 1.00000
6 -16.7079 1.00000
7 -16.4208 1.00000
8 -14.1638 1.00000
9 -12.9170 1.00000
10 -11.8424 1.00000
11 -11.5838 1.00000
12 -11.3826 1.00000
13 -10.8792 1.00000
14 -10.8411 1.00000
15 -10.6795 1.00000
16 -10.4862 1.00000
17 -10.4258 1.00000
18 -10.2294 1.00000
19 -9.6644 1.00000
20 -8.3035 1.00000
21 -7.7578 1.00000
22 -7.5515 1.00000
23 -6.9010 1.00000
24 -6.8064 1.00000
25 -6.6756 1.00012
26 -6.6072 1.00069
27 -6.2526 0.99918
28 -1.6188 -0.00000
29 -0.5449 0.00000
30 -0.1767 0.00000
31 -0.1607 0.00000
32 0.0476 0.00000
33 0.1026 0.00000
34 0.1061 0.00000
35 0.2406 0.00000
36 0.2952 0.00000
37 0.3024 0.00000
38 0.3738 0.00000
39 0.4555 0.00000
40 0.4584 0.00000
41 0.4679 0.00000
42 0.4774 0.00000
43 0.5046 0.00000
44 0.5176 0.00000
45 0.5597 0.00000
46 0.5972 0.00000
47 0.6548 0.00000
48 0.6734 0.00000
49 0.6933 0.00000
50 0.7095 0.00000
51 0.7524 0.00000
52 0.7965 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.639 27.407 -0.003 0.008 -0.000 -0.006 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-0.003 -0.005 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
-0.006 -0.009 8.123 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
-0.000 -0.000 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.006 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.000
-0.003 -0.005 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
-0.006 -0.009 8.123 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
-0.000 -0.000 -0.000 0.002 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.555 -5.954 -0.680 1.232 -0.104 0.292 -0.520 0.046
-5.954 3.256 0.495 -0.908 0.074 -0.197 0.352 -0.031
-0.680 0.495 5.214 0.590 0.014 -1.634 -0.303 -0.008
1.232 -0.908 0.590 5.382 0.229 -0.303 -1.680 -0.114
-0.104 0.074 0.014 0.229 5.547 -0.008 -0.114 -1.787
0.292 -0.197 -1.634 -0.303 -0.008 0.536 0.132 0.003
-0.520 0.352 -0.303 -1.680 -0.114 0.132 0.546 0.048
0.046 -0.031 -0.008 -0.114 -1.787 0.003 0.048 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 1122.42888 2184.70704 1319.37567 -70.38486 -222.82906 -228.70208
Hartree 1702.92540 2771.32753 2069.83423 -70.54846 -194.56086 -193.81507
E(xc) -215.76949 -215.43188 -215.62043 0.20101 -0.02323 0.03456
Local -3384.88092 -5523.05724 -3963.04220 139.18928 419.62428 421.62651
n-local -88.48808 -93.52500 -95.40290 -2.55625 -1.60293 -1.81465
augment 13.74915 15.23445 15.65584 0.67911 0.21721 0.39177
Kinetic 846.08150 856.73983 865.10569 3.31274 -0.86341 2.24985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0094139 -3.0611179 -3.1499617 -0.1074252 -0.0380068 -0.0291155
in kB -0.4018012 -0.4087045 -0.4205664 -0.0143428 -0.0050745 -0.0038873
external PRESSURE = -0.4103574 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.824E+01 -.350E+02 0.523E+02 0.822E+01 0.358E+02 -.544E+02 0.398E-02 -.759E+00 0.214E+01 -.287E-02 -.188E-02 -.167E-02
0.192E+02 -.374E+01 0.142E+03 -.198E+02 0.141E+01 -.140E+03 0.645E+00 0.233E+01 -.220E+01 -.178E-02 -.209E-02 0.757E-03
-.643E+02 -.183E+03 0.908E+02 0.644E+02 0.184E+03 -.909E+02 -.176E+00 -.431E+00 0.161E+00 -.667E-03 0.179E-02 -.500E-03
0.780E+02 0.215E+03 -.778E+02 -.795E+02 -.220E+03 0.817E+02 0.154E+01 0.505E+01 -.392E+01 -.509E-02 -.947E-03 -.317E-02
-.231E+03 0.751E+02 0.246E+02 0.236E+03 -.777E+02 -.269E+02 -.568E+01 0.253E+01 0.235E+01 0.356E-02 0.202E-03 0.114E-02
0.220E+03 -.986E+02 -.355E+02 -.226E+03 0.101E+03 0.347E+02 0.626E+01 -.210E+01 0.722E+00 -.350E-02 -.355E-02 0.154E-03
0.198E+02 0.189E+02 0.805E+02 -.215E+02 -.213E+02 -.852E+02 0.172E+01 0.245E+01 0.473E+01 -.253E-03 -.751E-03 -.241E-03
-.115E+02 -.493E+02 0.629E+02 0.119E+02 0.522E+02 -.678E+02 -.425E+00 -.282E+01 0.491E+01 0.193E-03 0.631E-03 -.396E-03
-.307E+02 -.619E+02 -.304E+02 0.326E+02 0.646E+02 0.350E+02 -.185E+01 -.276E+01 -.464E+01 -.136E-03 0.101E-02 0.431E-03
-.402E+02 0.703E+02 -.228E+02 0.448E+02 -.733E+02 0.240E+02 -.455E+01 0.301E+01 -.119E+01 -.320E-03 -.170E-02 -.108E-02
0.406E+02 0.186E+02 -.688E+02 -.428E+02 -.167E+02 0.737E+02 0.218E+01 -.185E+01 -.482E+01 -.112E-02 0.697E-04 0.653E-04
0.545E+02 0.661E+02 0.221E+02 -.583E+02 -.695E+02 -.246E+02 0.379E+01 0.336E+01 0.252E+01 -.181E-02 0.457E-03 -.806E-03
-.339E+02 0.761E+02 0.561E+01 0.336E+02 -.816E+02 -.603E+01 0.386E+00 0.552E+01 0.406E+00 0.146E-02 -.351E-03 0.178E-02
-.542E+02 -.121E+02 0.607E+02 0.554E+02 0.142E+02 -.658E+02 -.117E+01 -.208E+01 0.503E+01 -.128E-04 -.660E-03 -.161E-03
-.797E+02 -.560E+01 -.393E+02 0.839E+02 0.682E+01 0.427E+02 -.431E+01 -.122E+01 -.344E+01 0.402E-03 0.158E-02 -.658E-03
0.768E+02 0.333E+02 0.455E+00 -.802E+02 -.377E+02 -.126E+01 0.338E+01 0.433E+01 0.803E+00 -.126E-03 -.936E-03 0.128E-02
0.468E+02 -.449E+02 -.602E+02 -.486E+02 0.477E+02 0.648E+02 0.172E+01 -.278E+01 -.462E+01 -.468E-03 0.256E-03 0.665E-04
0.416E+02 -.574E+02 0.426E+02 -.420E+02 0.609E+02 -.470E+02 0.451E+00 -.343E+01 0.437E+01 -.124E-02 -.121E-02 -.106E-02
0.868E+02 0.145E+03 0.207E+03 -.912E+02 -.145E+03 -.241E+03 0.446E+01 -.637E+00 0.342E+02 -.120E-02 0.308E-02 -.514E-02
-.149E+03 -.430E+02 -.204E+03 0.146E+03 0.555E+02 0.237E+03 0.362E+01 -.125E+02 -.325E+02 -.436E-02 -.101E-01 -.361E-02
0.251E+02 -.115E+03 -.228E+03 -.638E+01 0.119E+03 0.258E+03 -.187E+02 -.426E+01 -.296E+02 -.162E-02 0.353E-02 -.375E-02
-----------------------------------------------------------------------------------------------
0.671E+01 0.905E+01 0.246E+02 0.426E-13 -.284E-13 0.568E-13 -.669E+01 -.908E+01 -.246E+02 -.209E-01 -.116E-01 -.166E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23157 10.45322 10.26284 -0.021945 -0.030448 0.022652
6.39925 11.40771 8.67508 -0.003762 -0.004404 -0.000368
6.90787 12.64737 8.60569 -0.015526 -0.011845 0.008064
5.25975 7.94667 10.67844 0.010305 0.031038 -0.022870
8.83458 9.71170 10.52161 0.029206 -0.000775 -0.007693
3.96051 11.61135 11.19148 -0.007227 0.009660 -0.015052
6.06308 10.93222 7.74616 -0.006429 0.004505 -0.006422
6.99154 13.19297 7.66084 0.009927 0.001891 -0.010890
7.26209 13.17653 9.49561 0.007411 0.012664 0.009087
6.16105 7.35641 10.91078 -0.000461 -0.024994 0.012955
4.83159 8.31983 11.62327 -0.010805 -0.001039 0.020366
4.52367 7.29410 10.18746 0.004216 -0.011384 -0.001461
8.75027 8.61423 10.44027 0.005261 0.009213 -0.010802
9.05789 10.12499 9.52237 -0.003905 -0.004492 0.007358
9.67386 9.94987 11.19256 -0.028558 -0.006153 -0.007888
3.29501 10.74575 11.03066 -0.006929 0.003327 -0.001423
3.62688 12.15111 12.08943 -0.003115 -0.004049 -0.002586
3.87648 12.28643 10.32256 -0.009935 0.009462 -0.002702
5.57503 9.01336 9.78160 0.014917 0.011316 -0.012685
7.65221 10.27862 11.07731 -0.004142 -0.000580 0.010009
5.30764 11.20092 11.40495 0.041497 0.007087 0.012351
-----------------------------------------------------------------------------------
total drift: -0.009990 -0.039497 0.001067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5504470644 eV
energy without entropy= -116.5627020763 energy(sigma->0) = -116.55453207
d Force = 0.2556775E-03[ 0.164E-03, 0.348E-03] d Energy = 0.2632700E-03-0.759E-05
d Force =-0.2118699E+00[-0.207E+00,-0.217E+00] d Ewald =-0.2118706E+00 0.765E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000263 1 .order -0.000256 -0.000348 -0.000164
(g-gl).g = 0.962E-03 g.g = 0.135E-02 gl.gl = 0.921E-03
g(Force) = 0.135E-02 g(Stress)= 0.000E+00 ortho = 0.145E-04
gamma = 1.04478
trial = 0.25516
opt step = 0.48191 (harmonic = 0.48191) maximal distance =0.00678123
next E = -116.550512 (d E = -0.00033)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 281( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4632629E-04 (-0.8212315E-02)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4830922 magnetization 0.0000001
free energy = -0.116550484752E+03 energy without entropy= -0.116562734964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 281( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5011075E-04 (-0.9788502E-04)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4827928 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7483
1.7483
free energy = -0.116550534863E+03 energy without entropy= -0.116562784181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 281( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7765025E-05 (-0.4808974E-05)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4827928 magnetization 0.0000001
free energy = -0.116550542628E+03 energy without entropy= -0.116562794906E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4271 3 -58.8432 4 -59.5776 5 -59.5382
6 -59.5285 7 -41.8946 8 -42.0521 9 -42.0245 10 -41.8583
11 -41.8734 12 -41.8687 13 -41.8006 14 -41.7999 15 -41.7915
16 -41.7996 17 -41.8084 18 -41.7876 19 -80.3261 20 -80.2564
21 -80.2517
E-fermi : -6.0850 XC(G=0): -0.2558 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 -24.7999 1.00000
3 -24.7747 1.00000
4 -18.7812 1.00000
5 -17.1344 1.00000
6 -16.7112 1.00000
7 -16.4218 1.00000
8 -14.1632 1.00000
9 -12.9149 1.00000
10 -11.8418 1.00000
11 -11.5818 1.00000
12 -11.3809 1.00000
13 -10.8796 1.00000
14 -10.8398 1.00000
15 -10.6788 1.00000
16 -10.4854 1.00000
17 -10.4259 1.00000
18 -10.2270 1.00000
19 -9.6624 1.00000
20 -8.3051 1.00000
21 -7.7600 1.00000
22 -7.5535 1.00000
23 -6.8984 1.00000
24 -6.8069 1.00000
25 -6.6759 1.00012
26 -6.6074 1.00069
27 -6.2526 0.99919
28 -1.6199 -0.00000
29 -0.5464 0.00000
30 -0.1794 0.00000
31 -0.1624 0.00000
32 0.0459 0.00000
33 0.1012 0.00000
34 0.1069 0.00000
35 0.2403 0.00000
36 0.2953 0.00000
37 0.3047 0.00000
38 0.3706 0.00000
39 0.4534 0.00000
40 0.4610 0.00000
41 0.4656 0.00000
42 0.4766 0.00000
43 0.5050 0.00000
44 0.5174 0.00000
45 0.5617 0.00000
46 0.5963 0.00000
47 0.6519 0.00000
48 0.6689 0.00000
49 0.6983 0.00000
50 0.7148 0.00000
51 0.7545 0.00000
52 0.7969 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 -24.7999 1.00000
3 -24.7747 1.00000
4 -18.7812 1.00000
5 -17.1344 1.00000
6 -16.7112 1.00000
7 -16.4218 1.00000
8 -14.1632 1.00000
9 -12.9149 1.00000
10 -11.8418 1.00000
11 -11.5818 1.00000
12 -11.3809 1.00000
13 -10.8796 1.00000
14 -10.8398 1.00000
15 -10.6788 1.00000
16 -10.4854 1.00000
17 -10.4259 1.00000
18 -10.2270 1.00000
19 -9.6624 1.00000
20 -8.3051 1.00000
21 -7.7600 1.00000
22 -7.5535 1.00000
23 -6.8984 1.00000
24 -6.8069 1.00000
25 -6.6759 1.00012
26 -6.6074 1.00069
27 -6.2526 0.99919
28 -1.6199 -0.00000
29 -0.5464 0.00000
30 -0.1793 0.00000
31 -0.1624 0.00000
32 0.0459 0.00000
33 0.1012 0.00000
34 0.1070 0.00000
35 0.2403 0.00000
36 0.2953 0.00000
37 0.3047 0.00000
38 0.3706 0.00000
39 0.4534 0.00000
40 0.4610 0.00000
41 0.4656 0.00000
42 0.4766 0.00000
43 0.5050 0.00000
44 0.5174 0.00000
45 0.5617 0.00000
46 0.5963 0.00000
47 0.6519 0.00000
48 0.6690 0.00000
49 0.6983 0.00000
50 0.7148 0.00000
51 0.7545 0.00000
52 0.7969 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.003 0.008 -0.000 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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
-0.000 -0.001 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.000
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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
-0.000 -0.001 -0.000 0.002 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.565 -5.960 -0.685 1.227 -0.111 0.294 -0.518 0.049
-5.960 3.260 0.498 -0.904 0.079 -0.198 0.351 -0.033
-0.685 0.498 5.224 0.594 0.019 -1.638 -0.304 -0.010
1.227 -0.904 0.594 5.385 0.226 -0.304 -1.680 -0.113
-0.111 0.079 0.019 0.226 5.547 -0.010 -0.113 -1.786
0.294 -0.198 -1.638 -0.304 -0.010 0.537 0.133 0.003
-0.518 0.351 -0.304 -1.680 -0.113 0.133 0.546 0.048
0.049 -0.033 -0.010 -0.113 -1.786 0.003 0.048 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 1121.56475 2185.48084 1319.64537 -71.19765 -222.93131 -228.79897
Hartree 1702.50919 2771.88420 2069.91262 -71.16568 -194.75783 -193.93210
E(xc) -215.77005 -215.43205 -215.61916 0.19992 -0.02333 0.03524
Local -3383.68123 -5524.38232 -3963.33292 140.57451 419.94062 421.85124
n-local -88.49052 -93.49549 -95.39729 -2.55672 -1.59601 -1.81680
augment 13.75179 15.23057 15.65259 0.68220 0.21629 0.39132
Kinetic 846.13914 856.70714 865.06314 3.34848 -0.87306 2.23857
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0327836 -3.0629690 -3.1314916 -0.1149459 -0.0246324 -0.0314981
in kB -0.4049214 -0.4089516 -0.4181004 -0.0153470 -0.0032888 -0.0042055
external PRESSURE = -0.4106578 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.822E+01 -.350E+02 0.523E+02 0.819E+01 0.358E+02 -.544E+02 0.326E-01 -.738E+00 0.215E+01 -.313E-02 -.190E-02 -.172E-02
0.192E+02 -.383E+01 0.142E+03 -.198E+02 0.152E+01 -.140E+03 0.645E+00 0.234E+01 -.221E+01 -.216E-02 -.209E-02 0.572E-03
-.643E+02 -.183E+03 0.908E+02 0.644E+02 0.184E+03 -.909E+02 -.185E+00 -.443E+00 0.151E+00 -.125E-02 0.107E-02 -.478E-03
0.778E+02 0.215E+03 -.779E+02 -.794E+02 -.220E+03 0.818E+02 0.153E+01 0.506E+01 -.392E+01 -.428E-02 -.135E-02 -.219E-02
-.231E+03 0.753E+02 0.247E+02 0.236E+03 -.778E+02 -.270E+02 -.568E+01 0.253E+01 0.237E+01 0.290E-02 -.397E-03 0.291E-03
0.220E+03 -.987E+02 -.355E+02 -.226E+03 0.101E+03 0.347E+02 0.626E+01 -.212E+01 0.721E+00 -.340E-02 -.259E-02 -.107E-03
0.198E+02 0.188E+02 0.805E+02 -.215E+02 -.213E+02 -.852E+02 0.172E+01 0.244E+01 0.472E+01 -.291E-03 -.653E-03 -.113E-03
-.114E+02 -.493E+02 0.629E+02 0.118E+02 0.521E+02 -.678E+02 -.420E+00 -.281E+01 0.490E+01 0.689E-04 0.537E-03 -.409E-03
-.308E+02 -.619E+02 -.304E+02 0.326E+02 0.646E+02 0.351E+02 -.185E+01 -.276E+01 -.465E+01 -.247E-03 0.883E-03 0.345E-03
-.403E+02 0.702E+02 -.229E+02 0.448E+02 -.732E+02 0.241E+02 -.456E+01 0.300E+01 -.120E+01 -.473E-03 -.152E-02 -.916E-03
0.407E+02 0.186E+02 -.688E+02 -.429E+02 -.167E+02 0.736E+02 0.218E+01 -.185E+01 -.481E+01 -.910E-03 -.127E-03 -.857E-05
0.544E+02 0.662E+02 0.221E+02 -.582E+02 -.696E+02 -.246E+02 0.378E+01 0.337E+01 0.252E+01 -.157E-02 0.357E-03 -.617E-03
-.338E+02 0.761E+02 0.585E+01 0.334E+02 -.816E+02 -.629E+01 0.400E+00 0.552E+01 0.425E+00 0.121E-02 -.697E-03 0.149E-02
-.543E+02 -.123E+02 0.607E+02 0.555E+02 0.144E+02 -.657E+02 -.118E+01 -.210E+01 0.503E+01 -.341E-04 -.640E-03 -.412E-03
-.796E+02 -.533E+01 -.394E+02 0.839E+02 0.652E+01 0.429E+02 -.430E+01 -.120E+01 -.345E+01 0.566E-03 0.138E-02 -.481E-03
0.768E+02 0.333E+02 0.675E+00 -.802E+02 -.376E+02 -.150E+01 0.338E+01 0.433E+01 0.821E+00 -.229E-03 -.911E-03 0.108E-02
0.469E+02 -.448E+02 -.603E+02 -.486E+02 0.475E+02 0.649E+02 0.172E+01 -.277E+01 -.464E+01 -.515E-03 0.369E-03 0.899E-04
0.414E+02 -.576E+02 0.426E+02 -.419E+02 0.611E+02 -.469E+02 0.440E+00 -.344E+01 0.437E+01 -.121E-02 -.987E-03 -.975E-03
0.870E+02 0.146E+03 0.207E+03 -.915E+02 -.145E+03 -.241E+03 0.450E+01 -.589E+00 0.342E+02 -.132E-02 0.180E-02 -.364E-02
-.149E+03 -.433E+02 -.204E+03 0.146E+03 0.559E+02 0.237E+03 0.358E+01 -.126E+02 -.325E+02 -.537E-02 -.834E-02 -.332E-02
0.253E+02 -.115E+03 -.228E+03 -.664E+01 0.119E+03 0.258E+03 -.187E+02 -.423E+01 -.296E+02 -.211E-02 0.144E-02 -.351E-02
-----------------------------------------------------------------------------------------------
0.667E+01 0.905E+01 0.247E+02 -.853E-13 0.114E-12 -.114E-12 -.665E+01 -.907E+01 -.246E+02 -.238E-01 -.144E-01 -.150E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23090 10.45282 10.26272 0.000395 -0.010595 0.033557
6.39858 11.40749 8.67532 0.003155 0.019830 -0.013860
6.90775 12.64754 8.60603 -0.034072 -0.043414 -0.010922
5.26123 7.94641 10.67982 -0.002327 0.041356 -0.034005
8.83386 9.71095 10.52040 0.022376 -0.002352 0.013866
3.96035 11.61284 11.19115 0.013173 -0.019613 -0.015574
6.06204 10.93239 7.74600 -0.003941 0.008922 0.001140
6.99063 13.19305 7.66074 0.011532 -0.001151 -0.001274
7.26213 13.17597 9.49571 0.013032 0.021482 0.020379
6.16307 7.35811 10.91349 0.008571 -0.027655 0.013390
4.83135 8.31968 11.62389 -0.009155 -0.000270 0.017650
4.52668 7.29197 10.18873 0.007747 -0.007382 -0.000747
8.74681 8.61406 10.43539 0.005165 0.006183 -0.010712
9.05907 10.12678 9.52329 0.000078 0.002749 -0.008065
9.67276 9.94478 11.19346 -0.029139 -0.007305 -0.011507
3.29486 10.74780 11.02687 -0.007227 0.006291 0.000178
3.62626 12.14980 12.09005 -0.006481 0.003102 0.007383
3.87848 12.28962 10.32413 -0.012768 0.022180 -0.014668
5.57522 9.01341 9.78189 0.003638 -0.022853 -0.006001
7.65230 10.27939 11.07694 -0.007928 -0.005398 0.003766
5.30748 11.20049 11.40497 0.024174 0.015890 0.016025
-----------------------------------------------------------------------------------
total drift: -0.011318 -0.038170 0.001149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5505426280 eV
energy without entropy= -116.5627949063 energy(sigma->0) = -116.55462672
d Force = 0.8239055E-04[ 0.194E-04, 0.145E-03] d Energy = 0.9556364E-04-0.132E-04
d Force =-0.1793807E+00[-0.175E+00,-0.184E+00] d Ewald =-0.1793812E+00 0.457E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 282( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1651326E-03 (-0.3886917E-02)
number of electron 53.9999969 magnetization 0.0000001
augmentation part 2.4827508 magnetization 0.0000001
free energy = -0.116550699996E+03 energy without entropy= -0.116562965529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 282( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2611453E-04 (-0.5067047E-04)
number of electron 53.9999969 magnetization 0.0000001
augmentation part 2.4827628 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7641
1.7641
free energy = -0.116550726110E+03 energy without entropy= -0.116562990435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 282( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4788049E-05 (-0.3014239E-05)
number of electron 53.9999969 magnetization 0.0000001
augmentation part 2.4827628 magnetization 0.0000000
free energy = -0.116550730898E+03 energy without entropy= -0.116562995678E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4226 3 -58.8403 4 -59.5796 5 -59.5365
6 -59.5308 7 -41.8914 8 -42.0463 9 -42.0165 10 -41.8533
11 -41.8696 12 -41.8672 13 -41.8017 14 -41.8006 15 -41.7982
16 -41.8025 17 -41.8078 18 -41.7891 19 -80.3297 20 -80.2532
21 -80.2528
E-fermi : -6.0863 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 -25.4652 1.00000
2 -24.8025 1.00000
3 -24.7721 1.00000
4 -18.7805 1.00000
5 -17.1348 1.00000
6 -16.7107 1.00000
7 -16.4237 1.00000
8 -14.1576 1.00000
9 -12.9140 1.00000
10 -11.8438 1.00000
11 -11.5808 1.00000
12 -11.3784 1.00000
13 -10.8787 1.00000
14 -10.8392 1.00000
15 -10.6792 1.00000
16 -10.4842 1.00000
17 -10.4252 1.00000
18 -10.2257 1.00000
19 -9.6611 1.00000
20 -8.3030 1.00000
21 -7.7600 1.00000
22 -7.5548 1.00000
23 -6.8982 1.00000
24 -6.8074 1.00000
25 -6.6761 1.00012
26 -6.6079 1.00070
27 -6.2539 0.99917
28 -1.6139 -0.00000
29 -0.5465 0.00000
30 -0.1802 0.00000
31 -0.1615 0.00000
32 0.0456 0.00000
33 0.1003 0.00000
34 0.1073 0.00000
35 0.2377 0.00000
36 0.2942 0.00000
37 0.3043 0.00000
38 0.3698 0.00000
39 0.4524 0.00000
40 0.4621 0.00000
41 0.4652 0.00000
42 0.4771 0.00000
43 0.5054 0.00000
44 0.5170 0.00000
45 0.5585 0.00000
46 0.5948 0.00000
47 0.6466 0.00000
48 0.6665 0.00000
49 0.6976 0.00000
50 0.7153 0.00000
51 0.7527 0.00000
52 0.7987 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 -24.8025 1.00000
3 -24.7721 1.00000
4 -18.7805 1.00000
5 -17.1348 1.00000
6 -16.7107 1.00000
7 -16.4237 1.00000
8 -14.1576 1.00000
9 -12.9140 1.00000
10 -11.8438 1.00000
11 -11.5808 1.00000
12 -11.3784 1.00000
13 -10.8787 1.00000
14 -10.8392 1.00000
15 -10.6792 1.00000
16 -10.4842 1.00000
17 -10.4252 1.00000
18 -10.2257 1.00000
19 -9.6611 1.00000
20 -8.3030 1.00000
21 -7.7600 1.00000
22 -7.5548 1.00000
23 -6.8982 1.00000
24 -6.8074 1.00000
25 -6.6761 1.00012
26 -6.6079 1.00070
27 -6.2539 0.99917
28 -1.6139 -0.00000
29 -0.5465 0.00000
30 -0.1802 0.00000
31 -0.1615 0.00000
32 0.0456 0.00000
33 0.1003 0.00000
34 0.1073 0.00000
35 0.2377 0.00000
36 0.2942 0.00000
37 0.3044 0.00000
38 0.3698 0.00000
39 0.4524 0.00000
40 0.4621 0.00000
41 0.4652 0.00000
42 0.4771 0.00000
43 0.5055 0.00000
44 0.5170 0.00000
45 0.5585 0.00000
46 0.5948 0.00000
47 0.6467 0.00000
48 0.6665 0.00000
49 0.6976 0.00000
50 0.7153 0.00000
51 0.7527 0.00000
52 0.7987 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.638 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.571 -5.964 -0.686 1.230 -0.114 0.294 -0.519 0.050
-5.964 3.262 0.498 -0.906 0.080 -0.198 0.351 -0.033
-0.686 0.498 5.229 0.600 0.019 -1.640 -0.307 -0.010
1.230 -0.906 0.600 5.385 0.225 -0.306 -1.681 -0.112
-0.114 0.080 0.019 0.225 5.549 -0.010 -0.112 -1.787
0.294 -0.198 -1.640 -0.306 -0.010 0.538 0.134 0.004
-0.519 0.351 -0.307 -1.681 -0.112 0.134 0.547 0.048
0.050 -0.033 -0.010 -0.112 -1.787 0.004 0.048 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 1120.95939 2186.10696 1319.79798 -71.56370 -222.99349 -228.70303
Hartree 1702.15519 2772.21869 2070.06394 -71.56275 -194.85133 -193.92309
E(xc) -215.77026 -215.43037 -215.61712 0.20019 -0.02422 0.03574
Local -3382.78231 -5525.28550 -3963.65141 141.37003 420.08703 421.76733
n-local -88.47948 -93.47924 -95.38910 -2.56440 -1.57680 -1.81685
augment 13.75199 15.22658 15.64999 0.68324 0.21489 0.39016
Kinetic 846.16297 856.66693 865.02079 3.35866 -0.88476 2.21878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0583740 -3.0317990 -3.1807764 -0.0787260 -0.0286763 -0.0309573
in kB -0.4083381 -0.4047900 -0.4246806 -0.0105111 -0.0038287 -0.0041333
external PRESSURE = -0.4126029 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.814E+01 -.350E+02 0.523E+02 0.812E+01 0.357E+02 -.544E+02 0.392E-01 -.730E+00 0.212E+01 -.269E-02 -.227E-02 -.233E-02
0.193E+02 -.371E+01 0.142E+03 -.199E+02 0.137E+01 -.140E+03 0.635E+00 0.232E+01 -.221E+01 -.255E-02 -.399E-02 0.167E-02
-.643E+02 -.183E+03 0.908E+02 0.645E+02 0.184E+03 -.910E+02 -.173E+00 -.419E+00 0.154E+00 -.265E-02 -.370E-02 0.381E-03
0.778E+02 0.215E+03 -.780E+02 -.793E+02 -.220E+03 0.819E+02 0.153E+01 0.504E+01 -.392E+01 -.234E-02 0.126E-02 -.335E-02
-.230E+03 0.753E+02 0.247E+02 0.236E+03 -.778E+02 -.271E+02 -.569E+01 0.253E+01 0.236E+01 0.961E-03 -.468E-03 0.928E-03
0.220E+03 -.988E+02 -.354E+02 -.226E+03 0.101E+03 0.347E+02 0.626E+01 -.212E+01 0.729E+00 -.313E-02 -.208E-02 -.309E-03
0.198E+02 0.188E+02 0.805E+02 -.216E+02 -.213E+02 -.852E+02 0.172E+01 0.244E+01 0.472E+01 0.331E-04 -.189E-03 0.102E-02
-.114E+02 -.493E+02 0.628E+02 0.118E+02 0.521E+02 -.677E+02 -.420E+00 -.281E+01 0.490E+01 -.239E-03 -.155E-03 -.364E-03
-.308E+02 -.618E+02 -.303E+02 0.326E+02 0.646E+02 0.350E+02 -.185E+01 -.275E+01 -.464E+01 -.499E-03 -.124E-03 0.144E-03
-.403E+02 0.701E+02 -.230E+02 0.448E+02 -.731E+02 0.242E+02 -.455E+01 0.299E+01 -.120E+01 -.319E-03 -.604E-03 -.979E-03
0.407E+02 0.186E+02 -.687E+02 -.429E+02 -.167E+02 0.736E+02 0.219E+01 -.184E+01 -.481E+01 -.584E-03 0.303E-03 -.252E-03
0.543E+02 0.663E+02 0.220E+02 -.581E+02 -.697E+02 -.246E+02 0.377E+01 0.338E+01 0.252E+01 -.105E-02 0.596E-03 -.734E-03
-.337E+02 0.761E+02 0.604E+01 0.333E+02 -.816E+02 -.650E+01 0.411E+00 0.552E+01 0.440E+00 0.826E-03 -.131E-03 0.120E-02
-.544E+02 -.124E+02 0.606E+02 0.555E+02 0.145E+02 -.657E+02 -.119E+01 -.211E+01 0.502E+01 -.144E-03 -.762E-03 0.155E-03
-.796E+02 -.515E+01 -.395E+02 0.839E+02 0.633E+01 0.430E+02 -.431E+01 -.119E+01 -.346E+01 0.343E-03 0.808E-03 -.274E-03
0.768E+02 0.332E+02 0.822E+00 -.802E+02 -.376E+02 -.166E+01 0.338E+01 0.433E+01 0.832E+00 -.340E-03 -.859E-03 0.658E-03
0.469E+02 -.447E+02 -.603E+02 -.486E+02 0.474E+02 0.650E+02 0.172E+01 -.276E+01 -.464E+01 -.497E-03 0.183E-03 0.763E-04
0.414E+02 -.577E+02 0.425E+02 -.418E+02 0.612E+02 -.469E+02 0.435E+00 -.345E+01 0.437E+01 -.978E-03 -.868E-03 -.713E-03
0.871E+02 0.146E+03 0.207E+03 -.916E+02 -.145E+03 -.242E+03 0.450E+01 -.588E+00 0.342E+02 -.216E-02 0.407E-02 -.445E-02
-.150E+03 -.434E+02 -.204E+03 0.146E+03 0.561E+02 0.237E+03 0.353E+01 -.126E+02 -.325E+02 -.941E-03 -.751E-02 -.121E-02
0.255E+02 -.115E+03 -.228E+03 -.683E+01 0.119E+03 0.258E+03 -.186E+02 -.424E+01 -.296E+02 -.345E-02 -.212E-02 -.357E-02
-----------------------------------------------------------------------------------------------
0.669E+01 0.909E+01 0.246E+02 -.284E-13 -.142E-13 0.568E-13 -.668E+01 -.911E+01 -.246E+02 -.224E-01 -.186E-01 -.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23044 10.45239 10.26312 0.016473 0.006608 0.016376
6.39815 11.40763 8.67529 -0.015074 -0.019475 -0.006257
6.90717 12.64702 8.60611 -0.010191 0.008524 -0.006678
5.26223 7.94683 10.68028 -0.002134 0.013751 -0.010686
8.83368 9.71040 10.51975 -0.006590 -0.000530 0.005955
3.96043 11.61360 11.19070 0.021918 -0.016830 -0.004302
6.06125 10.93264 7.74591 -0.003379 0.009428 0.003774
6.99017 13.19309 7.66065 0.010224 -0.008192 0.009705
7.26234 13.17589 9.49607 0.005273 0.010273 0.003985
6.16460 7.35890 10.91558 -0.001914 -0.016341 0.008285
4.83105 8.31957 11.62458 -0.003662 -0.001497 0.003152
4.52890 7.29038 10.18960 0.010217 -0.001545 -0.000201
8.74447 8.61402 10.43183 0.005496 0.002018 -0.009573
9.05989 10.12807 9.52381 0.002648 0.005726 -0.011452
9.67157 9.94112 11.19392 -0.012076 -0.003016 0.000149
3.29465 10.74932 11.02422 -0.006390 0.002848 -0.000345
3.62574 12.14892 12.09060 -0.004380 0.000197 0.002003
3.87969 12.29217 10.32501 -0.011516 0.022001 -0.015128
5.57541 9.01311 9.78200 0.002569 -0.022516 -0.006573
7.65224 10.27985 11.07673 0.002064 -0.010567 0.000414
5.30772 11.20043 11.40522 0.000425 0.019136 0.017396
-----------------------------------------------------------------------------------
total drift: -0.009854 -0.033284 0.001622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5507308982 eV
energy without entropy= -116.5629956782 energy(sigma->0) = -116.55481916
d Force = 0.1809148E-03[ 0.112E-03, 0.250E-03] d Energy = 0.1882702E-03-0.736E-05
d Force =-0.1733800E+00[-0.171E+00,-0.175E+00] d Ewald =-0.1733802E+00 0.235E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000188 1 .order -0.000181 -0.000250 -0.000112
(g-gl).g = 0.710E-03 g.g = 0.787E-03 gl.gl = 0.135E-02
g(Force) = 0.787E-03 g(Stress)= 0.000E+00 ortho = 0.855E-04
gamma = 0.52720
trial = 0.30051
opt step = 0.54428 (harmonic = 0.54428) maximal distance =0.00462008
next E = -116.550769 (d E = -0.00023)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 283( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3465323E-04 (-0.2560116E-02)
number of electron 53.9999970 magnetization 0.0000001
augmentation part 2.4825823 magnetization 0.0000000
free energy = -0.116550760763E+03 energy without entropy= -0.116563037333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 283( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1737736E-04 (-0.3324072E-04)
number of electron 53.9999970 magnetization 0.0000001
augmentation part 2.4826348 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7582
1.7582
free energy = -0.116550778141E+03 energy without entropy= -0.116563054509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 283( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3234952E-05 (-0.1626349E-05)
number of electron 53.9999970 magnetization 0.0000001
augmentation part 2.4826348 magnetization 0.0000001
free energy = -0.116550781376E+03 energy without entropy= -0.116563058089E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4209 3 -58.8386 4 -59.5810 5 -59.5358
6 -59.5318 7 -41.8889 8 -42.0414 9 -42.0097 10 -41.8490
11 -41.8663 12 -41.8657 13 -41.8029 14 -41.8014 15 -41.8041
16 -41.8052 17 -41.8077 18 -41.7907 19 -80.3339 20 -80.2515
21 -80.2538
E-fermi : -6.0878 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 -25.4665 1.00000
2 -24.8055 1.00000
3 -24.7701 1.00000
4 -18.7805 1.00000
5 -17.1353 1.00000
6 -16.7105 1.00000
7 -16.4254 1.00000
8 -14.1533 1.00000
9 -12.9136 1.00000
10 -11.8458 1.00000
11 -11.5803 1.00000
12 -11.3767 1.00000
13 -10.8781 1.00000
14 -10.8389 1.00000
15 -10.6797 1.00000
16 -10.4836 1.00000
17 -10.4247 1.00000
18 -10.2250 1.00000
19 -9.6604 1.00000
20 -8.3016 1.00000
21 -7.7604 1.00000
22 -7.5562 1.00000
23 -6.8985 1.00000
24 -6.8084 1.00000
25 -6.6767 1.00013
26 -6.6086 1.00072
27 -6.2554 0.99915
28 -1.6093 -0.00000
29 -0.5459 0.00000
30 -0.1807 0.00000
31 -0.1586 0.00000
32 0.0457 0.00000
33 0.1004 0.00000
34 0.1083 0.00000
35 0.2356 0.00000
36 0.2946 0.00000
37 0.3043 0.00000
38 0.3704 0.00000
39 0.4532 0.00000
40 0.4629 0.00000
41 0.4653 0.00000
42 0.4776 0.00000
43 0.5064 0.00000
44 0.5169 0.00000
45 0.5567 0.00000
46 0.5946 0.00000
47 0.6445 0.00000
48 0.6653 0.00000
49 0.6964 0.00000
50 0.7155 0.00000
51 0.7513 0.00000
52 0.7999 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4665 1.00000
2 -24.8055 1.00000
3 -24.7701 1.00000
4 -18.7805 1.00000
5 -17.1353 1.00000
6 -16.7105 1.00000
7 -16.4254 1.00000
8 -14.1533 1.00000
9 -12.9136 1.00000
10 -11.8458 1.00000
11 -11.5803 1.00000
12 -11.3767 1.00000
13 -10.8781 1.00000
14 -10.8389 1.00000
15 -10.6797 1.00000
16 -10.4836 1.00000
17 -10.4247 1.00000
18 -10.2250 1.00000
19 -9.6604 1.00000
20 -8.3016 1.00000
21 -7.7604 1.00000
22 -7.5562 1.00000
23 -6.8985 1.00000
24 -6.8084 1.00000
25 -6.6767 1.00013
26 -6.6086 1.00072
27 -6.2554 0.99915
28 -1.6093 -0.00000
29 -0.5459 0.00000
30 -0.1807 0.00000
31 -0.1586 0.00000
32 0.0457 0.00000
33 0.1004 0.00000
34 0.1083 0.00000
35 0.2356 0.00000
36 0.2946 0.00000
37 0.3043 0.00000
38 0.3704 0.00000
39 0.4532 0.00000
40 0.4629 0.00000
41 0.4653 0.00000
42 0.4776 0.00000
43 0.5064 0.00000
44 0.5169 0.00000
45 0.5567 0.00000
46 0.5947 0.00000
47 0.6446 0.00000
48 0.6653 0.00000
49 0.6964 0.00000
50 0.7155 0.00000
51 0.7513 0.00000
52 0.7999 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
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 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.576 -5.967 -0.687 1.233 -0.115 0.295 -0.520 0.050
-5.967 3.264 0.499 -0.907 0.081 -0.198 0.352 -0.034
-0.687 0.499 5.232 0.604 0.020 -1.641 -0.308 -0.010
1.233 -0.907 0.604 5.384 0.225 -0.308 -1.681 -0.112
-0.115 0.081 0.020 0.225 5.551 -0.010 -0.112 -1.788
0.295 -0.198 -1.641 -0.308 -0.010 0.539 0.134 0.004
-0.520 0.352 -0.308 -1.681 -0.112 0.134 0.547 0.048
0.050 -0.034 -0.010 -0.112 -1.788 0.004 0.048 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 1120.46637 2186.61371 1319.92205 -71.86053 -223.04430 -228.62506
Hartree 1701.87438 2772.49474 2070.20121 -71.88902 -194.92825 -193.91411
E(xc) -215.76937 -215.42796 -215.61440 0.20038 -0.02495 0.03616
Local -3382.05364 -5526.02005 -3963.92478 142.01910 420.20762 421.69720
n-local -88.46954 -93.46758 -95.38335 -2.57158 -1.56127 -1.81715
augment 13.75283 15.22409 15.64868 0.68413 0.21365 0.38927
Kinetic 846.18595 856.63909 864.99087 3.36853 -0.89422 2.20350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0688834 -2.9998228 -3.2155698 -0.0489953 -0.0317287 -0.0301933
in kB -0.4097413 -0.4005207 -0.4293261 -0.0065416 -0.0042363 -0.0040312
external PRESSURE = -0.4131960 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.807E+01 -.349E+02 0.523E+02 0.806E+01 0.357E+02 -.544E+02 0.451E-01 -.724E+00 0.210E+01 -.245E-02 -.211E-02 -.101E-02
0.193E+02 -.362E+01 0.142E+03 -.200E+02 0.125E+01 -.140E+03 0.629E+00 0.232E+01 -.221E+01 -.219E-02 -.415E-02 0.152E-02
-.644E+02 -.183E+03 0.908E+02 0.645E+02 0.184E+03 -.910E+02 -.165E+00 -.404E+00 0.154E+00 -.143E-02 -.191E-02 0.393E-03
0.778E+02 0.215E+03 -.781E+02 -.793E+02 -.220E+03 0.820E+02 0.153E+01 0.503E+01 -.391E+01 -.285E-02 0.102E-02 -.288E-02
-.230E+03 0.753E+02 0.247E+02 0.236E+03 -.778E+02 -.271E+02 -.569E+01 0.252E+01 0.235E+01 0.118E-02 -.102E-03 0.174E-02
0.220E+03 -.988E+02 -.354E+02 -.226E+03 0.101E+03 0.346E+02 0.626E+01 -.213E+01 0.735E+00 -.279E-02 -.267E-02 0.353E-03
0.199E+02 0.188E+02 0.805E+02 -.216E+02 -.213E+02 -.852E+02 0.172E+01 0.244E+01 0.472E+01 -.951E-04 -.426E-03 0.612E-03
-.114E+02 -.493E+02 0.628E+02 0.118E+02 0.521E+02 -.677E+02 -.420E+00 -.281E+01 0.489E+01 -.101E-03 0.408E-04 -.369E-03
-.308E+02 -.618E+02 -.303E+02 0.326E+02 0.646E+02 0.349E+02 -.185E+01 -.275E+01 -.463E+01 -.280E-03 0.476E-04 0.251E-03
-.403E+02 0.701E+02 -.231E+02 0.448E+02 -.731E+02 0.243E+02 -.454E+01 0.299E+01 -.121E+01 -.526E-03 -.348E-03 -.885E-03
0.408E+02 0.186E+02 -.687E+02 -.429E+02 -.168E+02 0.735E+02 0.219E+01 -.184E+01 -.480E+01 -.500E-03 0.247E-03 -.493E-03
0.542E+02 0.664E+02 0.220E+02 -.580E+02 -.698E+02 -.245E+02 0.376E+01 0.339E+01 0.251E+01 -.754E-03 0.732E-03 -.480E-03
-.337E+02 0.761E+02 0.620E+01 0.333E+02 -.816E+02 -.666E+01 0.420E+00 0.552E+01 0.453E+00 0.745E-03 -.225E-03 0.109E-02
-.544E+02 -.125E+02 0.606E+02 0.556E+02 0.146E+02 -.656E+02 -.119E+01 -.212E+01 0.502E+01 0.174E-04 -.554E-03 0.843E-04
-.796E+02 -.500E+01 -.396E+02 0.840E+02 0.618E+01 0.431E+02 -.432E+01 -.118E+01 -.348E+01 0.407E-03 0.703E-03 -.493E-04
0.768E+02 0.332E+02 0.942E+00 -.802E+02 -.375E+02 -.178E+01 0.339E+01 0.432E+01 0.842E+00 -.870E-04 -.521E-03 0.678E-03
0.469E+02 -.446E+02 -.603E+02 -.487E+02 0.473E+02 0.650E+02 0.173E+01 -.275E+01 -.464E+01 -.346E-03 -.158E-03 -.140E-03
0.413E+02 -.578E+02 0.424E+02 -.417E+02 0.613E+02 -.468E+02 0.430E+00 -.346E+01 0.436E+01 -.880E-03 -.101E-02 -.259E-03
0.872E+02 0.146E+03 0.208E+03 -.917E+02 -.145E+03 -.242E+03 0.451E+01 -.587E+00 0.342E+02 -.300E-02 0.221E-02 -.239E-02
-.150E+03 -.436E+02 -.204E+03 0.146E+03 0.562E+02 0.237E+03 0.350E+01 -.127E+02 -.325E+02 -.811E-03 -.628E-02 0.378E-03
0.256E+02 -.115E+03 -.228E+03 -.698E+01 0.119E+03 0.258E+03 -.186E+02 -.425E+01 -.296E+02 -.517E-02 -.178E-02 -.222E-02
-----------------------------------------------------------------------------------------------
0.672E+01 0.912E+01 0.246E+02 -.568E-13 -.426E-13 -.114E-12 -.670E+01 -.914E+01 -.246E+02 -.219E-01 -.172E-01 -.408E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23007 10.45204 10.26345 0.029645 0.021141 0.002058
6.39781 11.40775 8.67527 -0.028709 -0.049486 -0.000278
6.90670 12.64661 8.60617 0.007515 0.047191 -0.004109
5.26303 7.94717 10.68066 -0.001377 -0.007939 0.008050
8.83353 9.70995 10.51922 -0.030977 -0.000713 -0.000350
3.96049 11.61422 11.19033 0.028964 -0.012124 0.003410
6.06061 10.93284 7.74583 -0.002747 0.010360 0.006480
6.98980 13.19313 7.66058 0.008763 -0.014129 0.018550
7.26251 13.17582 9.49636 -0.001410 0.000640 -0.009347
6.16585 7.35954 10.91727 -0.010390 -0.006857 0.004256
4.83081 8.31948 11.62514 0.000880 -0.002126 -0.008026
4.53070 7.28909 10.19031 0.012027 0.003090 0.000243
8.74257 8.61400 10.42894 0.005722 -0.000692 -0.008414
9.06056 10.12911 9.52424 0.004471 0.007747 -0.013319
9.67060 9.93816 11.19429 0.001719 0.000452 0.009874
3.29449 10.75055 11.02207 -0.005764 0.000130 -0.000657
3.62532 12.14822 12.09103 -0.002579 -0.001835 -0.002425
3.88067 12.29424 10.32572 -0.010470 0.021815 -0.015157
5.57557 9.01286 9.78210 0.001127 -0.023006 -0.008113
7.65220 10.28022 11.07657 0.009291 -0.016092 -0.001889
5.30791 11.20037 11.40542 -0.015699 0.022435 0.019162
-----------------------------------------------------------------------------------
total drift: -0.007644 -0.031428 -0.003000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5507813757 eV
energy without entropy= -116.5630580891 energy(sigma->0) = -116.55487361
d Force = 0.4785700E-04[ 0.493E-05, 0.908E-04] d Energy = 0.5047750E-04-0.262E-05
d Force =-0.1377998E+00[-0.137E+00,-0.139E+00] d Ewald =-0.1377999E+00 0.119E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 284( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1148593E-03 (-0.5651065E-02)
number of electron 53.9999972 magnetization 0.0000000
augmentation part 2.4823214 magnetization 0.0000001
free energy = -0.116550893000E+03 energy without entropy= -0.116563174554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 284( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3954749E-04 (-0.7498966E-04)
number of electron 53.9999972 magnetization 0.0000000
augmentation part 2.4824471 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
1.5297
free energy = -0.116550932548E+03 energy without entropy= -0.116563213850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 284( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4488658E-05 (-0.3534392E-05)
number of electron 53.9999972 magnetization 0.0000000
augmentation part 2.4824471 magnetization 0.0000000
free energy = -0.116550937036E+03 energy without entropy= -0.116563216412E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4222 3 -58.8404 4 -59.5800 5 -59.5363
6 -59.5328 7 -41.8933 8 -42.0442 9 -42.0072 10 -41.8437
11 -41.8627 12 -41.8631 13 -41.8052 14 -41.7996 15 -41.8062
16 -41.8044 17 -41.8034 18 -41.7855 19 -80.3364 20 -80.2537
21 -80.2567
E-fermi : -6.0895 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 -25.4697 1.00000
2 -24.8098 1.00000
3 -24.7738 1.00000
4 -18.7757 1.00000
5 -17.1343 1.00000
6 -16.7079 1.00000
7 -16.4250 1.00000
8 -14.1551 1.00000
9 -12.9156 1.00000
10 -11.8476 1.00000
11 -11.5822 1.00000
12 -11.3771 1.00000
13 -10.8765 1.00000
14 -10.8381 1.00000
15 -10.6803 1.00000
16 -10.4829 1.00000
17 -10.4236 1.00000
18 -10.2253 1.00000
19 -9.6568 1.00000
20 -8.3045 1.00000
21 -7.7606 1.00000
22 -7.5555 1.00000
23 -6.8953 1.00000
24 -6.8104 1.00000
25 -6.6769 1.00013
26 -6.6105 1.00072
27 -6.2571 0.99915
28 -1.6133 -0.00000
29 -0.5443 0.00000
30 -0.1792 0.00000
31 -0.1549 0.00000
32 0.0467 0.00000
33 0.1012 0.00000
34 0.1103 0.00000
35 0.2332 0.00000
36 0.2947 0.00000
37 0.3030 0.00000
38 0.3722 0.00000
39 0.4556 0.00000
40 0.4630 0.00000
41 0.4665 0.00000
42 0.4781 0.00000
43 0.5076 0.00000
44 0.5178 0.00000
45 0.5535 0.00000
46 0.5945 0.00000
47 0.6450 0.00000
48 0.6636 0.00000
49 0.6923 0.00000
50 0.7118 0.00000
51 0.7506 0.00000
52 0.7999 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4697 1.00000
2 -24.8098 1.00000
3 -24.7738 1.00000
4 -18.7757 1.00000
5 -17.1343 1.00000
6 -16.7079 1.00000
7 -16.4250 1.00000
8 -14.1551 1.00000
9 -12.9156 1.00000
10 -11.8476 1.00000
11 -11.5822 1.00000
12 -11.3771 1.00000
13 -10.8765 1.00000
14 -10.8381 1.00000
15 -10.6803 1.00000
16 -10.4829 1.00000
17 -10.4236 1.00000
18 -10.2253 1.00000
19 -9.6568 1.00000
20 -8.3045 1.00000
21 -7.7606 1.00000
22 -7.5555 1.00000
23 -6.8953 1.00000
24 -6.8104 1.00000
25 -6.6769 1.00013
26 -6.6105 1.00072
27 -6.2571 0.99915
28 -1.6133 -0.00000
29 -0.5443 0.00000
30 -0.1792 0.00000
31 -0.1549 0.00000
32 0.0467 0.00000
33 0.1012 0.00000
34 0.1103 0.00000
35 0.2332 0.00000
36 0.2947 0.00000
37 0.3030 0.00000
38 0.3722 0.00000
39 0.4556 0.00000
40 0.4631 0.00000
41 0.4666 0.00000
42 0.4781 0.00000
43 0.5076 0.00000
44 0.5178 0.00000
45 0.5535 0.00000
46 0.5945 0.00000
47 0.6450 0.00000
48 0.6636 0.00000
49 0.6923 0.00000
50 0.7118 0.00000
51 0.7506 0.00000
52 0.7999 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.571 -5.964 -0.683 1.234 -0.107 0.293 -0.521 0.047
-5.964 3.262 0.496 -0.908 0.076 -0.197 0.352 -0.032
-0.683 0.496 5.228 0.604 0.017 -1.639 -0.308 -0.009
1.234 -0.908 0.604 5.383 0.227 -0.308 -1.680 -0.113
-0.107 0.076 0.017 0.227 5.552 -0.009 -0.113 -1.789
0.293 -0.197 -1.639 -0.308 -0.009 0.538 0.134 0.003
-0.521 0.352 -0.308 -1.680 -0.113 0.134 0.546 0.048
0.047 -0.032 -0.009 -0.113 -1.789 0.003 0.048 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 1119.87054 2186.80110 1320.31434 -72.60789 -223.15695 -228.43783
Hartree 1701.31934 2772.80800 2070.36720 -72.37507 -194.97619 -193.88055
E(xc) -215.76334 -215.42113 -215.60691 0.19999 -0.02535 0.03629
Local -3380.91190 -5526.56329 -3964.45392 143.21423 420.35615 421.49966
n-local -88.46006 -93.46716 -95.36693 -2.58570 -1.55612 -1.80972
augment 13.75463 15.22419 15.64616 0.68642 0.21293 0.38753
Kinetic 846.17660 856.60765 864.90540 3.40388 -0.89535 2.18215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0700549 -3.0664941 -3.2505278 -0.0641413 -0.0408807 -0.0224727
in kB -0.4098977 -0.4094223 -0.4339935 -0.0085638 -0.0054582 -0.0030004
external PRESSURE = -0.4177712 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.790E+01 -.349E+02 0.522E+02 0.790E+01 0.357E+02 -.543E+02 0.143E-01 -.732E+00 0.210E+01 -.462E-04 -.857E-03 0.126E-02
0.194E+02 -.372E+01 0.142E+03 -.200E+02 0.138E+01 -.140E+03 0.640E+00 0.235E+01 -.221E+01 0.199E-02 -.191E-02 0.151E-02
-.643E+02 -.183E+03 0.907E+02 0.644E+02 0.184E+03 -.909E+02 -.166E+00 -.421E+00 0.163E+00 0.499E-03 -.333E-02 0.820E-03
0.777E+02 0.215E+03 -.783E+02 -.792E+02 -.220E+03 0.823E+02 0.153E+01 0.502E+01 -.391E+01 -.371E-02 0.250E-02 -.392E-02
-.230E+03 0.754E+02 0.248E+02 0.236E+03 -.779E+02 -.272E+02 -.570E+01 0.253E+01 0.235E+01 0.935E-03 0.358E-02 0.453E-02
0.220E+03 -.988E+02 -.352E+02 -.226E+03 0.101E+03 0.345E+02 0.625E+01 -.212E+01 0.741E+00 -.116E-02 -.406E-02 0.117E-02
0.199E+02 0.188E+02 0.805E+02 -.216E+02 -.212E+02 -.852E+02 0.172E+01 0.244E+01 0.473E+01 0.499E-03 -.441E-03 -.936E-06
-.114E+02 -.493E+02 0.628E+02 0.118E+02 0.521E+02 -.677E+02 -.422E+00 -.281E+01 0.490E+01 0.327E-03 0.454E-03 -.879E-03
-.308E+02 -.618E+02 -.303E+02 0.327E+02 0.645E+02 0.349E+02 -.185E+01 -.274E+01 -.463E+01 0.209E-03 0.252E-03 0.577E-03
-.403E+02 0.700E+02 -.232E+02 0.448E+02 -.730E+02 0.244E+02 -.454E+01 0.298E+01 -.122E+01 -.539E-03 -.260E-03 -.147E-02
0.408E+02 0.186E+02 -.687E+02 -.430E+02 -.168E+02 0.735E+02 0.219E+01 -.183E+01 -.479E+01 -.470E-03 0.670E-03 -.726E-03
0.541E+02 0.665E+02 0.220E+02 -.579E+02 -.699E+02 -.245E+02 0.375E+01 0.340E+01 0.251E+01 -.126E-02 0.131E-02 -.765E-03
-.336E+02 0.761E+02 0.642E+01 0.332E+02 -.816E+02 -.691E+01 0.429E+00 0.552E+01 0.471E+00 0.135E-02 0.400E-03 0.230E-02
-.545E+02 -.126E+02 0.605E+02 0.557E+02 0.147E+02 -.655E+02 -.120E+01 -.212E+01 0.501E+01 -.235E-03 -.409E-03 0.795E-03
-.796E+02 -.479E+01 -.397E+02 0.840E+02 0.595E+01 0.432E+02 -.432E+01 -.116E+01 -.349E+01 -.428E-04 0.176E-02 -.256E-03
0.768E+02 0.331E+02 0.111E+01 -.802E+02 -.374E+02 -.197E+01 0.339E+01 0.432E+01 0.854E+00 0.427E-03 -.699E-03 0.149E-02
0.470E+02 -.445E+02 -.604E+02 -.487E+02 0.472E+02 0.650E+02 0.173E+01 -.274E+01 -.464E+01 0.153E-03 -.279E-03 -.119E-03
0.412E+02 -.579E+02 0.423E+02 -.416E+02 0.614E+02 -.466E+02 0.426E+00 -.347E+01 0.434E+01 -.665E-03 -.179E-02 -.168E-03
0.872E+02 0.146E+03 0.208E+03 -.917E+02 -.145E+03 -.242E+03 0.450E+01 -.600E+00 0.343E+02 -.478E-03 0.136E-01 0.413E-03
-.150E+03 -.438E+02 -.204E+03 0.146E+03 0.565E+02 0.237E+03 0.345E+01 -.127E+02 -.325E+02 -.719E-03 -.389E-02 0.476E-02
0.255E+02 -.115E+03 -.229E+03 -.692E+01 0.119E+03 0.258E+03 -.186E+02 -.426E+01 -.297E+02 0.334E-02 -.654E-02 -.809E-02
-----------------------------------------------------------------------------------------------
0.677E+01 0.914E+01 0.246E+02 -.284E-13 -.853E-13 -.171E-12 -.678E+01 -.917E+01 -.246E+02 0.399E-03 0.710E-04 0.322E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23005 10.45190 10.26394 0.016927 0.019683 -0.010587
6.39684 11.40707 8.67523 -0.002579 0.009638 0.013616
6.90617 12.64682 8.60619 -0.005617 -0.001238 0.016794
5.26415 7.94751 10.68133 0.001238 -0.033884 0.028752
8.83280 9.70931 10.51848 -0.030001 0.002260 -0.012085
3.96107 11.61488 11.18987 0.010302 0.009346 0.003371
6.05968 10.93329 7.74584 -0.008146 0.000843 -0.005214
6.98942 13.19293 7.66079 0.008303 -0.008591 0.010004
7.26273 13.17574 9.49661 -0.005883 -0.004593 -0.017421
6.16742 7.36032 10.91971 -0.019062 0.004117 0.000022
4.83049 8.31932 11.62579 0.004654 -0.001494 -0.019193
4.53342 7.28733 10.19131 0.010230 0.005594 -0.000264
8.74001 8.61395 10.42476 0.003959 -0.005711 -0.007154
9.06158 10.13071 9.52461 0.003643 0.007286 -0.007278
9.66928 9.93401 11.19499 0.010417 0.001587 0.014016
3.29415 10.75228 11.01905 0.000349 -0.001245 -0.000995
3.62468 12.14720 12.09161 0.001015 -0.007002 -0.012117
3.88186 12.29750 10.32647 -0.006043 0.009392 -0.002020
5.57580 9.01214 9.78209 0.008019 -0.002043 -0.003942
7.65230 10.28047 11.07630 0.008004 -0.016520 0.002093
5.30792 11.20067 11.40602 -0.009727 0.012576 0.009600
-----------------------------------------------------------------------------------
total drift: -0.008117 -0.030159 -0.003264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5509370362 eV
energy without entropy= -116.5632164115 energy(sigma->0) = -116.55503016
d Force = 0.1549170E-03[ 0.730E-04, 0.237E-03] d Energy = 0.1556604E-03-0.743E-06
d Force = 0.1616458E-01[ 0.188E-01, 0.135E-01] d Ewald = 0.1616455E-01 0.342E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000156 1 .order -0.000155 -0.000237 -0.000073
(g-gl).g = 0.769E-03 g.g = 0.658E-03 gl.gl = 0.787E-03
g(Force) = 0.658E-03 g(Stress)= 0.000E+00 ortho = 0.202E-04
gamma = 0.97740
trial = 0.34927
opt step = 0.50503 (harmonic = 0.50503) maximal distance =0.00472158
next E = -116.550953 (d E = -0.00017)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 285( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1686494E-04 (-0.1102590E-02)
number of electron 53.9999973 magnetization 0.0000001
augmentation part 2.4822847 magnetization -0.0000000
free energy = -0.116550949412E+03 energy without entropy= -0.116563231674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 285( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.7943524E-05 (-0.1458014E-04)
number of electron 53.9999973 magnetization 0.0000000
augmentation part 2.4823576 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5996
1.5996
free energy = -0.116550957356E+03 energy without entropy= -0.116563240403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 285( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1874905E-05 (-0.5130474E-06)
number of electron 53.9999973 magnetization 0.0000000
augmentation part 2.4823576 magnetization 0.0000000
free energy = -0.116550959231E+03 energy without entropy= -0.116563241391E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7821 2 -58.4227 3 -58.8406 4 -59.5800 5 -59.5372
6 -59.5334 7 -41.8953 8 -42.0462 9 -42.0066 10 -41.8399
11 -41.8604 12 -41.8626 13 -41.8061 14 -41.7989 15 -41.8088
16 -41.8048 17 -41.8017 18 -41.7824 19 -80.3371 20 -80.2563
21 -80.2581
E-fermi : -6.0907 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 -25.4716 1.00000
2 -24.8120 1.00000
3 -24.7761 1.00000
4 -18.7737 1.00000
5 -17.1343 1.00000
6 -16.7069 1.00000
7 -16.4252 1.00000
8 -14.1559 1.00000
9 -12.9168 1.00000
10 -11.8485 1.00000
11 -11.5835 1.00000
12 -11.3775 1.00000
13 -10.8759 1.00000
14 -10.8380 1.00000
15 -10.6811 1.00000
16 -10.4829 1.00000
17 -10.4232 1.00000
18 -10.2261 1.00000
19 -9.6553 1.00000
20 -8.3060 1.00000
21 -7.7609 1.00000
22 -7.5555 1.00000
23 -6.8939 1.00000
24 -6.8117 1.00000
25 -6.6773 1.00014
26 -6.6116 1.00072
27 -6.2583 0.99915
28 -1.6151 -0.00000
29 -0.5434 0.00000
30 -0.1775 0.00000
31 -0.1539 0.00000
32 0.0470 0.00000
33 0.1010 0.00000
34 0.1106 0.00000
35 0.2321 0.00000
36 0.2936 0.00000
37 0.3006 0.00000
38 0.3736 0.00000
39 0.4569 0.00000
40 0.4620 0.00000
41 0.4667 0.00000
42 0.4774 0.00000
43 0.5072 0.00000
44 0.5185 0.00000
45 0.5495 0.00000
46 0.5939 0.00000
47 0.6465 0.00000
48 0.6641 0.00000
49 0.6857 0.00000
50 0.7073 0.00000
51 0.7487 0.00000
52 0.7991 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4716 1.00000
2 -24.8120 1.00000
3 -24.7761 1.00000
4 -18.7737 1.00000
5 -17.1343 1.00000
6 -16.7069 1.00000
7 -16.4252 1.00000
8 -14.1559 1.00000
9 -12.9168 1.00000
10 -11.8485 1.00000
11 -11.5835 1.00000
12 -11.3775 1.00000
13 -10.8759 1.00000
14 -10.8380 1.00000
15 -10.6811 1.00000
16 -10.4829 1.00000
17 -10.4232 1.00000
18 -10.2261 1.00000
19 -9.6553 1.00000
20 -8.3060 1.00000
21 -7.7609 1.00000
22 -7.5555 1.00000
23 -6.8939 1.00000
24 -6.8117 1.00000
25 -6.6773 1.00014
26 -6.6116 1.00072
27 -6.2583 0.99915
28 -1.6151 -0.00000
29 -0.5434 0.00000
30 -0.1775 0.00000
31 -0.1539 0.00000
32 0.0470 0.00000
33 0.1010 0.00000
34 0.1106 0.00000
35 0.2321 0.00000
36 0.2936 0.00000
37 0.3006 0.00000
38 0.3736 0.00000
39 0.4569 0.00000
40 0.4620 0.00000
41 0.4667 0.00000
42 0.4774 0.00000
43 0.5072 0.00000
44 0.5185 0.00000
45 0.5495 0.00000
46 0.5940 0.00000
47 0.6465 0.00000
48 0.6641 0.00000
49 0.6857 0.00000
50 0.7073 0.00000
51 0.7487 0.00000
52 0.7991 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.568 -5.962 -0.682 1.234 -0.103 0.292 -0.521 0.045
-5.962 3.261 0.495 -0.908 0.074 -0.197 0.352 -0.031
-0.682 0.495 5.224 0.604 0.016 -1.638 -0.308 -0.009
1.234 -0.908 0.604 5.382 0.229 -0.308 -1.679 -0.114
-0.103 0.074 0.016 0.229 5.552 -0.009 -0.113 -1.789
0.292 -0.197 -1.638 -0.308 -0.009 0.538 0.134 0.003
-0.521 0.352 -0.308 -1.679 -0.113 0.134 0.546 0.048
0.045 -0.031 -0.009 -0.114 -1.789 0.003 0.048 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 1119.60350 2186.88402 1320.48954 -72.94119 -223.20720 -228.35411
Hartree 1701.07944 2772.94658 2070.44488 -72.58926 -194.99347 -193.86373
E(xc) -215.76033 -215.41787 -215.60327 0.19982 -0.02553 0.03634
Local -3380.40764 -5526.80457 -3964.69142 143.74404 420.41772 421.41028
n-local -88.45616 -93.46617 -95.36056 -2.59120 -1.55468 -1.80604
augment 13.75550 15.22412 15.64512 0.68735 0.21259 0.38681
Kinetic 846.17353 856.59387 864.86994 3.41778 -0.89793 2.17317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0679997 -3.0958707 -3.2616272 -0.0726396 -0.0484980 -0.0172772
in kB -0.4096233 -0.4133445 -0.4354754 -0.0096985 -0.0064752 -0.0023068
external PRESSURE = -0.4194811 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.783E+01 -.349E+02 0.521E+02 0.783E+01 0.356E+02 -.542E+02 0.231E-02 -.736E+00 0.210E+01 0.349E-03 -.146E-04 0.222E-03
0.194E+02 -.376E+01 0.142E+03 -.200E+02 0.144E+01 -.140E+03 0.642E+00 0.236E+01 -.220E+01 0.821E-03 -.814E-03 0.911E-03
-.642E+02 -.183E+03 0.907E+02 0.644E+02 0.184E+03 -.909E+02 -.167E+00 -.427E+00 0.166E+00 0.642E-04 -.173E-02 0.567E-03
0.777E+02 0.215E+03 -.784E+02 -.792E+02 -.220E+03 0.824E+02 0.153E+01 0.501E+01 -.391E+01 -.820E-03 0.174E-02 -.183E-02
-.230E+03 0.754E+02 0.249E+02 0.236E+03 -.780E+02 -.273E+02 -.570E+01 0.253E+01 0.235E+01 0.644E-03 0.147E-02 0.180E-02
0.220E+03 -.989E+02 -.352E+02 -.226E+03 0.101E+03 0.344E+02 0.625E+01 -.212E+01 0.744E+00 0.186E-03 -.154E-02 0.523E-03
0.199E+02 0.188E+02 0.805E+02 -.216E+02 -.212E+02 -.852E+02 0.173E+01 0.244E+01 0.473E+01 0.287E-03 -.712E-04 0.201E-03
-.114E+02 -.493E+02 0.628E+02 0.119E+02 0.521E+02 -.677E+02 -.422E+00 -.281E+01 0.490E+01 0.111E-03 0.598E-04 -.231E-03
-.308E+02 -.618E+02 -.303E+02 0.327E+02 0.645E+02 0.349E+02 -.185E+01 -.274E+01 -.463E+01 0.457E-04 -.551E-04 0.206E-03
-.403E+02 0.700E+02 -.232E+02 0.448E+02 -.730E+02 0.244E+02 -.453E+01 0.298E+01 -.122E+01 -.499E-04 -.878E-06 -.585E-03
0.408E+02 0.186E+02 -.687E+02 -.430E+02 -.168E+02 0.734E+02 0.219E+01 -.183E+01 -.479E+01 -.679E-04 0.396E-03 -.213E-03
0.541E+02 0.665E+02 0.220E+02 -.578E+02 -.699E+02 -.245E+02 0.375E+01 0.340E+01 0.251E+01 -.481E-03 0.568E-03 -.379E-03
-.336E+02 0.761E+02 0.653E+01 0.331E+02 -.816E+02 -.701E+01 0.433E+00 0.552E+01 0.479E+00 0.605E-03 0.273E-03 0.964E-03
-.545E+02 -.126E+02 0.605E+02 0.557E+02 0.148E+02 -.655E+02 -.120E+01 -.213E+01 0.501E+01 -.140E-03 -.159E-03 0.355E-03
-.796E+02 -.470E+01 -.397E+02 0.840E+02 0.585E+01 0.432E+02 -.432E+01 -.115E+01 -.349E+01 -.379E-04 0.721E-03 -.101E-03
0.768E+02 0.331E+02 0.119E+01 -.802E+02 -.374E+02 -.205E+01 0.339E+01 0.431E+01 0.859E+00 0.261E-03 -.217E-03 0.612E-03
0.470E+02 -.444E+02 -.604E+02 -.487E+02 0.471E+02 0.650E+02 0.173E+01 -.274E+01 -.464E+01 0.192E-03 -.122E-03 -.883E-04
0.412E+02 -.579E+02 0.422E+02 -.416E+02 0.614E+02 -.466E+02 0.425E+00 -.347E+01 0.434E+01 -.150E-03 -.756E-03 -.530E-04
0.872E+02 0.146E+03 0.208E+03 -.917E+02 -.145E+03 -.242E+03 0.450E+01 -.605E+00 0.343E+02 0.922E-03 0.559E-02 -.480E-03
-.150E+03 -.439E+02 -.204E+03 0.146E+03 0.566E+02 0.237E+03 0.343E+01 -.127E+02 -.325E+02 0.867E-05 -.878E-03 0.155E-02
0.255E+02 -.114E+03 -.229E+03 -.689E+01 0.119E+03 0.258E+03 -.186E+02 -.426E+01 -.297E+02 0.203E-02 -.169E-02 -.246E-02
-----------------------------------------------------------------------------------------------
0.680E+01 0.915E+01 0.245E+02 0.284E-13 -.568E-13 -.568E-13 -.682E+01 -.919E+01 -.245E+02 0.478E-02 0.277E-02 0.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23004 10.45184 10.26416 0.011191 0.018507 -0.016766
6.39641 11.40677 8.67521 0.007682 0.035653 0.019632
6.90593 12.64691 8.60619 -0.012510 -0.022821 0.025553
5.26464 7.94766 10.68162 0.002622 -0.045930 0.037236
8.83248 9.70902 10.51815 -0.029273 0.003592 -0.017297
3.96133 11.61517 11.18967 0.001917 0.019850 0.003242
6.05926 10.93350 7.74584 -0.010840 -0.003588 -0.010667
6.98925 13.19285 7.66089 0.008305 -0.005560 0.005525
7.26283 13.17570 9.49672 -0.007609 -0.006473 -0.020790
6.16812 7.36067 10.92081 -0.022416 0.008811 -0.001726
4.83035 8.31924 11.62608 0.006373 -0.001063 -0.023920
4.53463 7.28655 10.19175 0.009658 0.006758 -0.000474
8.73886 8.61393 10.42289 0.003210 -0.007964 -0.006686
9.06203 10.13142 9.52478 0.003273 0.006989 -0.004380
9.66869 9.93216 11.19529 0.013980 0.002114 0.015553
3.29401 10.75306 11.01771 0.003489 -0.001452 -0.001211
3.62439 12.14674 12.09186 0.002743 -0.009201 -0.016527
3.88240 12.29896 10.32680 -0.003805 0.003876 0.003981
5.57590 9.01181 9.78209 0.010705 0.006684 -0.001445
7.65234 10.28058 11.07618 0.008260 -0.017074 0.004219
5.30792 11.20081 11.40629 -0.006954 0.008290 0.006948
-----------------------------------------------------------------------------------
total drift: -0.011277 -0.031048 -0.003459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5509592309 eV
energy without entropy= -116.5632413914 energy(sigma->0) = -116.55505328
d Force = 0.1765875E-04[ 0.274E-05, 0.326E-04] d Energy = 0.2219471E-04-0.454E-05
d Force = 0.8927140E-02[ 0.946E-02, 0.840E-02] d Ewald = 0.8927138E-02 0.147E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 286( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1153056E-03 (-0.6344865E-02)
number of electron 53.9999975 magnetization 0.0000000
augmentation part 2.4821550 magnetization 0.0000000
free energy = -0.116551072662E+03 energy without entropy= -0.116563370010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 286( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5133938E-04 (-0.8877232E-04)
number of electron 53.9999975 magnetization 0.0000000
augmentation part 2.4820819 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
1.3728
free energy = -0.116551124001E+03 energy without entropy= -0.116563419430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 286( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4085991E-06 (-0.3874090E-05)
number of electron 53.9999975 magnetization 0.0000000
augmentation part 2.4820819 magnetization 0.0000000
free energy = -0.116551124410E+03 energy without entropy= -0.116563419106E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7844 2 -58.4238 3 -58.8406 4 -59.5777 5 -59.5383
6 -59.5328 7 -41.8931 8 -42.0440 9 -42.0094 10 -41.8464
11 -41.8643 12 -41.8641 13 -41.8065 14 -41.7981 15 -41.8002
16 -41.7993 17 -41.8018 18 -41.7788 19 -80.3361 20 -80.2602
21 -80.2595
E-fermi : -6.0919 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 -25.4717 1.00000
2 -24.8105 1.00000
3 -24.7806 1.00000
4 -18.7757 1.00000
5 -17.1327 1.00000
6 -16.7076 1.00000
7 -16.4228 1.00000
8 -14.1564 1.00000
9 -12.9179 1.00000
10 -11.8468 1.00000
11 -11.5857 1.00000
12 -11.3785 1.00000
13 -10.8755 1.00000
14 -10.8375 1.00000
15 -10.6802 1.00000
16 -10.4825 1.00000
17 -10.4228 1.00000
18 -10.2259 1.00000
19 -9.6556 1.00000
20 -8.3065 1.00000
21 -7.7612 1.00000
22 -7.5556 1.00000
23 -6.8946 1.00000
24 -6.8126 1.00000
25 -6.6786 1.00014
26 -6.6119 1.00073
27 -6.2595 0.99913
28 -1.6153 -0.00000
29 -0.5426 0.00000
30 -0.1755 0.00000
31 -0.1545 0.00000
32 0.0466 0.00000
33 0.1014 0.00000
34 0.1117 0.00000
35 0.2325 0.00000
36 0.2915 0.00000
37 0.3002 0.00000
38 0.3735 0.00000
39 0.4565 0.00000
40 0.4602 0.00000
41 0.4662 0.00000
42 0.4777 0.00000
43 0.5055 0.00000
44 0.5187 0.00000
45 0.5471 0.00000
46 0.5915 0.00000
47 0.6499 0.00000
48 0.6673 0.00000
49 0.6832 0.00000
50 0.7030 0.00000
51 0.7493 0.00000
52 0.7983 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4717 1.00000
2 -24.8105 1.00000
3 -24.7806 1.00000
4 -18.7757 1.00000
5 -17.1327 1.00000
6 -16.7076 1.00000
7 -16.4228 1.00000
8 -14.1564 1.00000
9 -12.9179 1.00000
10 -11.8468 1.00000
11 -11.5857 1.00000
12 -11.3785 1.00000
13 -10.8755 1.00000
14 -10.8375 1.00000
15 -10.6802 1.00000
16 -10.4825 1.00000
17 -10.4228 1.00000
18 -10.2259 1.00000
19 -9.6556 1.00000
20 -8.3065 1.00000
21 -7.7612 1.00000
22 -7.5556 1.00000
23 -6.8946 1.00000
24 -6.8126 1.00000
25 -6.6786 1.00014
26 -6.6119 1.00073
27 -6.2595 0.99913
28 -1.6153 -0.00000
29 -0.5426 0.00000
30 -0.1755 0.00000
31 -0.1545 0.00000
32 0.0467 0.00000
33 0.1014 0.00000
34 0.1117 0.00000
35 0.2325 0.00000
36 0.2915 0.00000
37 0.3002 0.00000
38 0.3735 0.00000
39 0.4565 0.00000
40 0.4602 0.00000
41 0.4662 0.00000
42 0.4777 0.00000
43 0.5055 0.00000
44 0.5187 0.00000
45 0.5471 0.00000
46 0.5915 0.00000
47 0.6499 0.00000
48 0.6673 0.00000
49 0.6832 0.00000
50 0.7030 0.00000
51 0.7493 0.00000
52 0.7983 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.007 0.015 -0.001
27.407 38.254 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.254 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.556 -5.955 -0.679 1.230 -0.094 0.291 -0.519 0.042
-5.955 3.257 0.493 -0.906 0.068 -0.196 0.351 -0.029
-0.679 0.493 5.218 0.599 0.014 -1.635 -0.306 -0.008
1.230 -0.906 0.599 5.379 0.231 -0.306 -1.678 -0.114
-0.094 0.068 0.014 0.231 5.548 -0.008 -0.114 -1.787
0.291 -0.196 -1.635 -0.306 -0.008 0.537 0.134 0.003
-0.519 0.351 -0.306 -1.678 -0.114 0.134 0.546 0.049
0.042 -0.029 -0.008 -0.114 -1.787 0.003 0.049 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 1118.99294 2187.21862 1320.77912 -73.86551 -223.38223 -228.33678
Hartree 1700.50888 2773.35385 2070.60921 -73.15335 -195.11903 -193.89231
E(xc) -215.75731 -215.41503 -215.59970 0.19898 -0.02481 0.03635
Local -3379.22214 -5527.56463 -3965.13010 145.17063 420.72636 421.41667
n-local -88.47013 -93.46663 -95.34647 -2.59503 -1.57009 -1.79615
augment 13.75665 15.22241 15.64019 0.69022 0.21274 0.38571
Kinetic 846.21175 856.59146 864.80958 3.45965 -0.89485 2.15923
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0352259 -3.1158044 -3.2940297 -0.0944072 -0.0519154 -0.0272759
in kB -0.4052475 -0.4160059 -0.4398016 -0.0126048 -0.0069315 -0.0036417
external PRESSURE = -0.4203517 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.764E+01 -.349E+02 0.520E+02 0.766E+01 0.356E+02 -.542E+02 -.311E-01 -.745E+00 0.212E+01 0.235E-02 0.261E-02 0.151E-02
0.195E+02 -.372E+01 0.142E+03 -.201E+02 0.138E+01 -.140E+03 0.641E+00 0.236E+01 -.220E+01 0.510E-02 -.268E-03 -.146E-02
-.642E+02 -.183E+03 0.907E+02 0.643E+02 0.184E+03 -.909E+02 -.159E+00 -.423E+00 0.158E+00 0.341E-02 -.783E-03 -.170E-02
0.776E+02 0.215E+03 -.785E+02 -.791E+02 -.220E+03 0.824E+02 0.153E+01 0.501E+01 -.392E+01 -.492E-02 0.162E-02 -.355E-02
-.230E+03 0.755E+02 0.251E+02 0.236E+03 -.781E+02 -.275E+02 -.568E+01 0.254E+01 0.236E+01 0.387E-02 0.536E-02 0.612E-02
0.220E+03 -.989E+02 -.350E+02 -.226E+03 0.101E+03 0.342E+02 0.623E+01 -.212E+01 0.744E+00 -.822E-03 -.533E-02 0.844E-03
0.199E+02 0.187E+02 0.805E+02 -.217E+02 -.212E+02 -.852E+02 0.172E+01 0.243E+01 0.473E+01 0.144E-02 0.531E-03 0.370E-03
-.114E+02 -.493E+02 0.628E+02 0.119E+02 0.521E+02 -.677E+02 -.426E+00 -.281E+01 0.490E+01 0.487E-03 -.215E-03 0.352E-03
-.309E+02 -.618E+02 -.303E+02 0.327E+02 0.645E+02 0.349E+02 -.186E+01 -.274E+01 -.463E+01 0.293E-03 -.115E-03 -.253E-03
-.403E+02 0.699E+02 -.233E+02 0.448E+02 -.729E+02 0.245E+02 -.454E+01 0.298E+01 -.123E+01 -.946E-04 -.906E-03 -.122E-02
0.409E+02 0.186E+02 -.686E+02 -.431E+02 -.167E+02 0.734E+02 0.220E+01 -.183E+01 -.479E+01 -.715E-03 0.477E-03 -.638E-04
0.540E+02 0.666E+02 0.220E+02 -.577E+02 -.700E+02 -.245E+02 0.374E+01 0.341E+01 0.251E+01 -.171E-02 0.932E-03 -.601E-03
-.335E+02 0.761E+02 0.674E+01 0.331E+02 -.816E+02 -.724E+01 0.437E+00 0.552E+01 0.494E+00 0.164E-02 0.461E-03 0.291E-02
-.546E+02 -.128E+02 0.604E+02 0.558E+02 0.149E+02 -.654E+02 -.121E+01 -.214E+01 0.500E+01 -.223E-03 0.239E-03 0.680E-03
-.796E+02 -.448E+01 -.398E+02 0.839E+02 0.561E+01 0.433E+02 -.431E+01 -.113E+01 -.349E+01 -.438E-03 0.213E-02 -.514E-03
0.769E+02 0.330E+02 0.136E+01 -.802E+02 -.373E+02 -.223E+01 0.339E+01 0.430E+01 0.870E+00 0.550E-03 -.642E-03 0.191E-02
0.471E+02 -.443E+02 -.604E+02 -.488E+02 0.470E+02 0.650E+02 0.174E+01 -.273E+01 -.464E+01 0.169E-03 -.170E-03 0.327E-03
0.411E+02 -.580E+02 0.421E+02 -.415E+02 0.615E+02 -.465E+02 0.423E+00 -.347E+01 0.432E+01 -.342E-03 -.177E-02 -.523E-03
0.873E+02 0.146E+03 0.208E+03 -.918E+02 -.145E+03 -.242E+03 0.452E+01 -.571E+00 0.343E+02 -.798E-03 0.106E-01 0.661E-02
-.150E+03 -.440E+02 -.204E+03 0.146E+03 0.568E+02 0.237E+03 0.342E+01 -.127E+02 -.325E+02 -.628E-02 0.474E-02 0.492E-02
0.254E+02 -.114E+03 -.229E+03 -.677E+01 0.119E+03 0.258E+03 -.186E+02 -.423E+01 -.297E+02 0.972E-02 -.758E-02 -.127E-01
-----------------------------------------------------------------------------------------------
0.683E+01 0.911E+01 0.246E+02 0.000E+00 0.995E-13 0.000E+00 -.686E+01 -.915E+01 -.246E+02 0.127E-01 0.119E-01 0.397E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23022 10.45205 10.26432 -0.010911 0.006631 -0.010148
6.39561 11.40677 8.67554 0.003190 0.027101 0.007692
6.90519 12.64670 8.60668 -0.005451 -0.013383 0.011441
5.26576 7.94715 10.68295 -0.001330 -0.025823 0.017240
8.83124 9.70847 10.51712 0.009675 0.000460 -0.006263
3.96192 11.61617 11.18928 -0.017616 0.019430 -0.007303
6.05816 10.93387 7.74565 -0.007813 -0.000648 0.001234
6.98904 13.19256 7.66119 0.005773 -0.007538 0.009224
7.26290 13.17550 9.49658 -0.006905 -0.004690 -0.012382
6.16921 7.36158 10.92313 -0.007945 0.003381 0.001741
4.83015 8.31907 11.62627 0.003206 0.002541 -0.016637
4.53743 7.28498 10.19271 0.002110 0.001695 -0.002868
8.73645 8.61373 10.41873 0.000446 -0.008517 -0.006649
9.06306 10.13308 9.52505 0.000384 0.007084 -0.000225
9.66767 9.92820 11.19625 0.001963 -0.002389 0.000809
3.29375 10.75470 11.01478 0.013059 0.004540 -0.000179
3.62383 12.14559 12.09211 0.001451 -0.004979 -0.012246
3.88348 12.30217 10.32759 0.000600 -0.004459 0.013500
5.57633 9.01123 9.78206 0.014331 0.013568 0.014359
7.65259 10.28051 11.07600 -0.008241 -0.009290 0.006487
5.30780 11.20125 11.40700 0.010023 -0.004714 -0.008827
-----------------------------------------------------------------------------------
total drift: -0.012469 -0.029605 -0.011425
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5511244095 eV
energy without entropy= -116.5634191062 energy(sigma->0) = -116.55522264
d Force = 0.1699212E-03[ 0.974E-04, 0.242E-03] d Energy = 0.1651786E-03 0.474E-05
d Force =-0.1361697E-01[-0.111E-01,-0.161E-01] d Ewald =-0.1361672E-01-0.249E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000165 1 .order -0.000170 -0.000242 -0.000097
(g-gl).g = 0.582E-03 g.g = 0.622E-03 gl.gl = 0.658E-03
g(Force) = 0.622E-03 g(Stress)= 0.000E+00 ortho = 0.176E-04
gamma = 0.88433
trial = 0.38042
opt step = 0.63588 (harmonic = 0.63588) maximal distance =0.00537612
next E = -116.551162 (d E = -0.00020)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 287( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1842683E-04 (-0.2822422E-02)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4820410 magnetization -0.0000000
free energy = -0.116551142428E+03 energy without entropy= -0.116563447032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 287( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2032680E-04 (-0.3932315E-04)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4819641 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
1.3832
free energy = -0.116551162755E+03 energy without entropy= -0.116563465972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 287( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1565047E-05 (-0.1368244E-05)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4819641 magnetization -0.0000000
free energy = -0.116551164320E+03 energy without entropy= -0.116563466918E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7864 2 -58.4254 3 -58.8417 4 -59.5767 5 -59.5391
6 -59.5325 7 -41.8924 8 -42.0438 9 -42.0119 10 -41.8493
11 -41.8664 12 -41.8661 13 -41.8060 14 -41.7970 15 -41.7960
16 -41.7963 17 -41.8015 18 -41.7751 19 -80.3333 20 -80.2639
21 -80.2601
E-fermi : -6.0927 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 -25.4717 1.00000
2 -24.8095 1.00000
3 -24.7833 1.00000
4 -18.7779 1.00000
5 -17.1318 1.00000
6 -16.7080 1.00000
7 -16.4213 1.00000
8 -14.1573 1.00000
9 -12.9187 1.00000
10 -11.8453 1.00000
11 -11.5871 1.00000
12 -11.3797 1.00000
13 -10.8751 1.00000
14 -10.8373 1.00000
15 -10.6798 1.00000
16 -10.4823 1.00000
17 -10.4224 1.00000
18 -10.2261 1.00000
19 -9.6564 1.00000
20 -8.3072 1.00000
21 -7.7611 1.00000
22 -7.5555 1.00000
23 -6.8955 1.00000
24 -6.8132 1.00000
25 -6.6793 1.00014
26 -6.6120 1.00074
27 -6.2603 0.99912
28 -1.6160 -0.00000
29 -0.5422 0.00000
30 -0.1730 0.00000
31 -0.1563 0.00000
32 0.0472 0.00000
33 0.1020 0.00000
34 0.1123 0.00000
35 0.2338 0.00000
36 0.2898 0.00000
37 0.3006 0.00000
38 0.3731 0.00000
39 0.4549 0.00000
40 0.4593 0.00000
41 0.4673 0.00000
42 0.4781 0.00000
43 0.5050 0.00000
44 0.5197 0.00000
45 0.5464 0.00000
46 0.5897 0.00000
47 0.6534 0.00000
48 0.6712 0.00000
49 0.6824 0.00000
50 0.7013 0.00000
51 0.7512 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 -25.4717 1.00000
2 -24.8095 1.00000
3 -24.7833 1.00000
4 -18.7779 1.00000
5 -17.1318 1.00000
6 -16.7080 1.00000
7 -16.4213 1.00000
8 -14.1573 1.00000
9 -12.9187 1.00000
10 -11.8453 1.00000
11 -11.5871 1.00000
12 -11.3797 1.00000
13 -10.8751 1.00000
14 -10.8373 1.00000
15 -10.6798 1.00000
16 -10.4823 1.00000
17 -10.4224 1.00000
18 -10.2261 1.00000
19 -9.6564 1.00000
20 -8.3072 1.00000
21 -7.7611 1.00000
22 -7.5555 1.00000
23 -6.8955 1.00000
24 -6.8132 1.00000
25 -6.6793 1.00014
26 -6.6120 1.00074
27 -6.2603 0.99912
28 -1.6160 -0.00000
29 -0.5422 0.00000
30 -0.1730 0.00000
31 -0.1563 0.00000
32 0.0472 0.00000
33 0.1020 0.00000
34 0.1123 0.00000
35 0.2338 0.00000
36 0.2898 0.00000
37 0.3006 0.00000
38 0.3731 0.00000
39 0.4549 0.00000
40 0.4593 0.00000
41 0.4673 0.00000
42 0.4781 0.00000
43 0.5050 0.00000
44 0.5197 0.00000
45 0.5464 0.00000
46 0.5897 0.00000
47 0.6534 0.00000
48 0.6712 0.00000
49 0.6824 0.00000
50 0.7013 0.00000
51 0.7512 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
19.639 27.408 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.408 38.254 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.408 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.408 38.254 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.547 -5.950 -0.676 1.228 -0.088 0.290 -0.518 0.039
-5.950 3.254 0.492 -0.904 0.064 -0.196 0.351 -0.027
-0.676 0.492 5.212 0.596 0.013 -1.633 -0.305 -0.008
1.228 -0.904 0.596 5.376 0.233 -0.304 -1.677 -0.115
-0.088 0.064 0.013 0.233 5.545 -0.008 -0.115 -1.786
0.290 -0.196 -1.633 -0.304 -0.008 0.536 0.133 0.003
-0.518 0.351 -0.305 -1.677 -0.115 0.133 0.545 0.049
0.039 -0.027 -0.008 -0.115 -1.786 0.003 0.049 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 1118.58083 2187.44275 1320.97346 -74.48545 -223.49939 -228.32491
Hartree 1700.12211 2773.62082 2070.71435 -73.52819 -195.20702 -193.91245
E(xc) -215.75535 -215.41324 -215.59740 0.19846 -0.02434 0.03634
Local -3378.42241 -5528.07000 -3965.42221 146.12391 420.93768 421.42202
n-local -88.47802 -93.46466 -95.33609 -2.59801 -1.57860 -1.78954
augment 13.75684 15.22032 15.63607 0.69209 0.21300 0.38505
Kinetic 846.23508 856.58701 864.76566 3.48649 -0.89264 2.15004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0167702 -3.1328705 -3.3220177 -0.1107019 -0.0512991 -0.0334484
in kB -0.4027834 -0.4182845 -0.4435385 -0.0147803 -0.0068492 -0.0044659
external PRESSURE = -0.4215355 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.752E+01 -.349E+02 0.519E+02 0.754E+01 0.356E+02 -.541E+02 -.522E-01 -.751E+00 0.214E+01 0.112E-02 0.128E-02 0.309E-03
0.195E+02 -.369E+01 0.142E+03 -.202E+02 0.135E+01 -.140E+03 0.640E+00 0.236E+01 -.220E+01 0.355E-02 -.321E-03 -.901E-03
-.641E+02 -.183E+03 0.907E+02 0.643E+02 0.184E+03 -.909E+02 -.156E+00 -.421E+00 0.153E+00 0.262E-02 -.339E-03 -.116E-02
0.775E+02 0.215E+03 -.785E+02 -.790E+02 -.220E+03 0.825E+02 0.152E+01 0.501E+01 -.392E+01 -.312E-02 0.254E-02 -.390E-02
-.231E+03 0.756E+02 0.252E+02 0.236E+03 -.782E+02 -.276E+02 -.567E+01 0.254E+01 0.237E+01 0.299E-02 0.389E-02 0.385E-02
0.220E+03 -.990E+02 -.349E+02 -.226E+03 0.101E+03 0.341E+02 0.623E+01 -.212E+01 0.746E+00 0.147E-03 -.398E-02 0.403E-03
0.199E+02 0.187E+02 0.805E+02 -.217E+02 -.212E+02 -.852E+02 0.172E+01 0.243E+01 0.473E+01 0.100E-02 0.342E-03 0.255E-03
-.115E+02 -.493E+02 0.628E+02 0.119E+02 0.521E+02 -.677E+02 -.428E+00 -.281E+01 0.490E+01 0.387E-03 -.133E-03 0.224E-03
-.309E+02 -.618E+02 -.303E+02 0.328E+02 0.645E+02 0.349E+02 -.186E+01 -.275E+01 -.463E+01 0.258E-03 -.801E-04 -.211E-03
-.403E+02 0.699E+02 -.234E+02 0.449E+02 -.729E+02 0.246E+02 -.455E+01 0.298E+01 -.123E+01 0.578E-04 -.588E-03 -.922E-03
0.410E+02 0.185E+02 -.686E+02 -.432E+02 -.167E+02 0.734E+02 0.221E+01 -.184E+01 -.479E+01 -.491E-03 0.500E-03 -.603E-04
0.539E+02 0.667E+02 0.220E+02 -.577E+02 -.701E+02 -.245E+02 0.374E+01 0.342E+01 0.252E+01 -.120E-02 0.696E-03 -.595E-03
-.335E+02 0.761E+02 0.688E+01 0.331E+02 -.816E+02 -.740E+01 0.440E+00 0.552E+01 0.505E+00 0.113E-02 0.366E-03 0.198E-02
-.547E+02 -.129E+02 0.603E+02 0.559E+02 0.150E+02 -.653E+02 -.122E+01 -.214E+01 0.499E+01 -.194E-03 0.266E-03 0.418E-03
-.796E+02 -.433E+01 -.398E+02 0.839E+02 0.544E+01 0.433E+02 -.430E+01 -.112E+01 -.350E+01 -.283E-03 0.152E-02 -.364E-03
0.769E+02 0.330E+02 0.147E+01 -.802E+02 -.372E+02 -.235E+01 0.339E+01 0.430E+01 0.878E+00 0.482E-03 -.520E-03 0.127E-02
0.471E+02 -.442E+02 -.604E+02 -.489E+02 0.470E+02 0.651E+02 0.174E+01 -.272E+01 -.465E+01 0.207E-03 -.142E-03 0.224E-03
0.411E+02 -.581E+02 0.421E+02 -.415E+02 0.616E+02 -.464E+02 0.421E+00 -.348E+01 0.432E+01 -.982E-04 -.123E-02 -.452E-03
0.874E+02 0.146E+03 0.208E+03 -.919E+02 -.145E+03 -.242E+03 0.453E+01 -.550E+00 0.343E+02 -.289E-03 0.872E-02 0.280E-02
-.150E+03 -.441E+02 -.204E+03 0.146E+03 0.569E+02 0.237E+03 0.341E+01 -.128E+02 -.326E+02 -.422E-02 0.365E-02 0.265E-02
0.254E+02 -.114E+03 -.229E+03 -.669E+01 0.118E+03 0.258E+03 -.187E+02 -.421E+01 -.297E+02 0.733E-02 -.534E-02 -.852E-02
-----------------------------------------------------------------------------------------------
0.686E+01 0.908E+01 0.246E+02 0.142E-13 0.142E-12 0.568E-13 -.689E+01 -.913E+01 -.246E+02 0.114E-01 0.111E-01 -.269E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23034 10.45219 10.26443 -0.025880 -0.001367 -0.005807
6.39508 11.40678 8.67575 -0.000782 0.022032 -0.000711
6.90470 12.64655 8.60701 -0.001695 -0.007119 0.001810
5.26651 7.94681 10.68384 -0.002282 -0.014268 0.005368
8.83041 9.70810 10.51642 0.036172 -0.001117 -0.000046
3.96231 11.61684 11.18903 -0.031103 0.020051 -0.014544
6.05741 10.93412 7.74552 -0.005633 0.001805 0.009128
6.98890 13.19237 7.66140 0.003998 -0.008931 0.011592
7.26295 13.17537 9.49649 -0.006403 -0.003165 -0.007124
6.16995 7.36220 10.92469 0.002382 -0.000602 0.004411
4.83002 8.31895 11.62639 0.001027 0.004839 -0.011461
4.53931 7.28392 10.19335 -0.002905 -0.001870 -0.004642
8.73483 8.61360 10.41594 -0.001592 -0.008585 -0.007278
9.06376 10.13420 9.52524 -0.001758 0.007173 0.002143
9.66699 9.92555 11.19688 -0.007069 -0.005717 -0.010236
3.29358 10.75580 11.01281 0.019786 0.009426 -0.000125
3.62345 12.14481 12.09228 0.000344 -0.001684 -0.009702
3.88421 12.30433 10.32812 0.003563 -0.009633 0.019344
5.57661 9.01084 9.78204 0.017437 0.014608 0.026520
7.65275 10.28046 11.07588 -0.018591 -0.004425 0.008499
5.30772 11.20155 11.40747 0.020984 -0.011453 -0.017140
-----------------------------------------------------------------------------------
total drift: -0.013079 -0.033389 -0.005780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5511643196 eV
energy without entropy= -116.5634669184 energy(sigma->0) = -116.55526519
d Force = 0.3993974E-04[ 0.145E-04, 0.654E-04] d Energy = 0.3991007E-04 0.297E-07
d Force =-0.6352496E-02[-0.523E-02,-0.747E-02] d Ewald =-0.6352413E-02-0.822E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 288( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9987153E-04 (-0.3434339E-02)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4821125 magnetization -0.0000000
free energy = -0.116551262626E+03 energy without entropy= -0.116563556358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 288( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3061636E-04 (-0.5513484E-04)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4817333 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.2757
free energy = -0.116551293242E+03 energy without entropy= -0.116563581895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 288( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1280910E-05 (-0.2565432E-05)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4817333 magnetization -0.0000000
free energy = -0.116551294523E+03 energy without entropy= -0.116563586799E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4250 3 -58.8399 4 -59.5773 5 -59.5389
6 -59.5328 7 -41.8904 8 -42.0436 9 -42.0143 10 -41.8551
11 -41.8710 12 -41.8698 13 -41.8041 14 -41.7980 15 -41.7997
16 -41.7996 17 -41.8067 18 -41.7837 19 -80.3308 20 -80.2606
21 -80.2589
E-fermi : -6.0927 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 -25.4670 1.00000
2 -24.8035 1.00000
3 -24.7770 1.00000
4 -18.7818 1.00000
5 -17.1331 1.00000
6 -16.7115 1.00000
7 -16.4239 1.00000
8 -14.1567 1.00000
9 -12.9164 1.00000
10 -11.8430 1.00000
11 -11.5843 1.00000
12 -11.3798 1.00000
13 -10.8759 1.00000
14 -10.8374 1.00000
15 -10.6792 1.00000
16 -10.4814 1.00000
17 -10.4230 1.00000
18 -10.2243 1.00000
19 -9.6590 1.00000
20 -8.3072 1.00000
21 -7.7624 1.00000
22 -7.5584 1.00000
23 -6.8979 1.00000
24 -6.8133 1.00000
25 -6.6803 1.00013
26 -6.6126 1.00073
27 -6.2603 0.99913
28 -1.6129 -0.00000
29 -0.5437 0.00000
30 -0.1744 0.00000
31 -0.1593 0.00000
32 0.0469 0.00000
33 0.1012 0.00000
34 0.1107 0.00000
35 0.2349 0.00000
36 0.2929 0.00000
37 0.3020 0.00000
38 0.3720 0.00000
39 0.4540 0.00000
40 0.4591 0.00000
41 0.4674 0.00000
42 0.4774 0.00000
43 0.5031 0.00000
44 0.5191 0.00000
45 0.5537 0.00000
46 0.5936 0.00000
47 0.6569 0.00000
48 0.6756 0.00000
49 0.6865 0.00000
50 0.7026 0.00000
51 0.7555 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 -25.4670 1.00000
2 -24.8035 1.00000
3 -24.7770 1.00000
4 -18.7818 1.00000
5 -17.1331 1.00000
6 -16.7115 1.00000
7 -16.4239 1.00000
8 -14.1567 1.00000
9 -12.9164 1.00000
10 -11.8430 1.00000
11 -11.5843 1.00000
12 -11.3798 1.00000
13 -10.8759 1.00000
14 -10.8374 1.00000
15 -10.6792 1.00000
16 -10.4814 1.00000
17 -10.4230 1.00000
18 -10.2243 1.00000
19 -9.6590 1.00000
20 -8.3072 1.00000
21 -7.7624 1.00000
22 -7.5584 1.00000
23 -6.8979 1.00000
24 -6.8133 1.00000
25 -6.6803 1.00013
26 -6.6126 1.00073
27 -6.2603 0.99913
28 -1.6129 -0.00000
29 -0.5437 0.00000
30 -0.1744 0.00000
31 -0.1593 0.00000
32 0.0469 0.00000
33 0.1012 0.00000
34 0.1108 0.00000
35 0.2349 0.00000
36 0.2929 0.00000
37 0.3020 0.00000
38 0.3720 0.00000
39 0.4540 0.00000
40 0.4591 0.00000
41 0.4675 0.00000
42 0.4774 0.00000
43 0.5031 0.00000
44 0.5191 0.00000
45 0.5537 0.00000
46 0.5936 0.00000
47 0.6569 0.00000
48 0.6756 0.00000
49 0.6865 0.00000
50 0.7026 0.00000
51 0.7555 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
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.254 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.254 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.551 -5.952 -0.678 1.228 -0.091 0.291 -0.518 0.041
-5.952 3.255 0.493 -0.904 0.066 -0.196 0.351 -0.028
-0.678 0.493 5.218 0.597 0.012 -1.635 -0.305 -0.008
1.228 -0.904 0.597 5.378 0.231 -0.305 -1.678 -0.114
-0.091 0.066 0.012 0.231 5.543 -0.008 -0.114 -1.785
0.291 -0.196 -1.635 -0.305 -0.008 0.537 0.133 0.003
-0.518 0.351 -0.305 -1.678 -0.114 0.133 0.545 0.048
0.041 -0.028 -0.008 -0.114 -1.785 0.003 0.048 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 1117.91962 2188.15646 1321.03133 -74.86444 -223.65065 -228.37195
Hartree 1699.85887 2774.09641 2070.72509 -73.91598 -195.40792 -193.94421
E(xc) -215.76054 -215.41747 -215.60148 0.19878 -0.02432 0.03686
Local -3377.55902 -5529.21955 -3965.46077 146.90758 421.30284 421.50664
n-local -88.48697 -93.45214 -95.33654 -2.60380 -1.57860 -1.79579
augment 13.75683 15.21563 15.63165 0.69349 0.21315 0.38536
Kinetic 846.31539 856.59522 864.79112 3.50027 -0.89041 2.14685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0116734 -3.0812899 -3.2754520 -0.0840942 -0.0359052 -0.0362332
in kB -0.4021029 -0.4113977 -0.4373212 -0.0112278 -0.0047939 -0.0048377
external PRESSURE = -0.4169406 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.748E+01 -.349E+02 0.520E+02 0.750E+01 0.356E+02 -.541E+02 -.306E-01 -.747E+00 0.212E+01 -.206E-02 0.217E-03 -.295E-02
0.197E+02 -.360E+01 0.142E+03 -.203E+02 0.123E+01 -.140E+03 0.634E+00 0.235E+01 -.221E+01 0.260E-02 -.169E-02 -.271E-02
-.642E+02 -.183E+03 0.908E+02 0.643E+02 0.184E+03 -.909E+02 -.150E+00 -.411E+00 0.147E+00 0.326E-02 0.327E-02 -.252E-02
0.775E+02 0.214E+03 -.785E+02 -.790E+02 -.219E+03 0.824E+02 0.152E+01 0.501E+01 -.393E+01 -.644E-02 0.166E-02 -.653E-02
-.230E+03 0.756E+02 0.253E+02 0.236E+03 -.781E+02 -.277E+02 -.568E+01 0.253E+01 0.237E+01 0.429E-02 0.171E-02 0.214E-02
0.219E+03 -.990E+02 -.348E+02 -.226E+03 0.101E+03 0.341E+02 0.623E+01 -.214E+01 0.755E+00 -.315E-02 -.512E-02 0.176E-02
0.200E+02 0.187E+02 0.805E+02 -.217E+02 -.211E+02 -.852E+02 0.172E+01 0.243E+01 0.472E+01 0.645E-03 -.152E-03 -.390E-03
-.115E+02 -.493E+02 0.629E+02 0.119E+02 0.521E+02 -.677E+02 -.430E+00 -.281E+01 0.490E+01 0.272E-03 0.287E-03 -.226E-04
-.309E+02 -.618E+02 -.303E+02 0.328E+02 0.646E+02 0.349E+02 -.187E+01 -.275E+01 -.463E+01 0.195E-03 0.560E-03 -.540E-03
-.404E+02 0.699E+02 -.234E+02 0.449E+02 -.729E+02 0.247E+02 -.455E+01 0.298E+01 -.124E+01 -.157E-03 -.125E-02 -.122E-02
0.410E+02 0.185E+02 -.686E+02 -.433E+02 -.167E+02 0.734E+02 0.222E+01 -.184E+01 -.479E+01 -.155E-02 0.363E-03 0.155E-03
0.539E+02 0.667E+02 0.220E+02 -.576E+02 -.701E+02 -.245E+02 0.374E+01 0.342E+01 0.252E+01 -.187E-02 0.728E-03 -.901E-03
-.334E+02 0.761E+02 0.703E+01 0.330E+02 -.816E+02 -.756E+01 0.448E+00 0.551E+01 0.516E+00 0.152E-02 -.360E-03 0.187E-02
-.547E+02 -.130E+02 0.603E+02 0.559E+02 0.151E+02 -.653E+02 -.123E+01 -.215E+01 0.499E+01 0.379E-03 0.726E-04 -.413E-03
-.796E+02 -.419E+01 -.399E+02 0.839E+02 0.530E+01 0.434E+02 -.430E+01 -.111E+01 -.351E+01 0.105E-02 0.157E-02 0.791E-04
0.769E+02 0.330E+02 0.157E+01 -.802E+02 -.372E+02 -.246E+01 0.339E+01 0.430E+01 0.886E+00 -.711E-03 -.117E-02 0.127E-02
0.472E+02 -.442E+02 -.605E+02 -.489E+02 0.469E+02 0.652E+02 0.175E+01 -.271E+01 -.466E+01 -.680E-03 0.413E-04 0.760E-03
0.410E+02 -.582E+02 0.420E+02 -.414E+02 0.617E+02 -.463E+02 0.417E+00 -.349E+01 0.432E+01 -.106E-02 -.698E-03 -.138E-02
0.874E+02 0.146E+03 0.208E+03 -.920E+02 -.145E+03 -.242E+03 0.453E+01 -.506E+00 0.343E+02 -.151E-01 -.305E-02 -.103E-01
-.150E+03 -.441E+02 -.204E+03 0.147E+03 0.568E+02 0.237E+03 0.339E+01 -.127E+02 -.326E+02 0.522E-02 0.310E-02 -.356E-02
0.256E+02 -.114E+03 -.229E+03 -.698E+01 0.118E+03 0.259E+03 -.186E+02 -.421E+01 -.298E+02 -.145E-01 0.353E-02 -.742E-03
-----------------------------------------------------------------------------------------------
0.686E+01 0.905E+01 0.247E+02 -.142E-13 -.853E-13 0.000E+00 -.684E+01 -.909E+01 -.247E+02 -.279E-01 0.362E-02 -.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22993 10.45230 10.26442 -0.010866 -0.002585 -0.002989
6.39453 11.40724 8.67596 -0.017554 -0.017082 -0.005712
6.90416 12.64626 8.60737 0.011225 0.021977 -0.009582
5.26722 7.94616 10.68484 0.001779 0.009518 -0.014086
8.83032 9.70770 10.51573 0.014022 -0.006762 0.001151
3.96206 11.61793 11.18847 -0.001795 -0.003817 -0.001334
6.05655 10.93441 7.74558 -0.002615 0.006239 0.016408
6.98884 13.19198 7.66185 0.002916 -0.007272 0.008260
7.26287 13.17517 9.49624 -0.004205 0.000155 0.002751
6.17074 7.36280 10.92635 0.012571 -0.006513 0.007337
4.82991 8.31893 11.62628 -0.003909 0.005946 -0.000861
4.54114 7.28283 10.19389 -0.008407 -0.005559 -0.007996
8.73317 8.61330 10.41298 0.000528 -0.000922 -0.006799
9.06442 10.13547 9.52547 -0.001084 0.008186 0.002991
9.66615 9.92276 11.19731 0.000858 -0.003707 -0.006333
3.29382 10.75710 11.01083 0.016257 0.006018 -0.002513
3.62308 12.14400 12.09225 -0.003040 0.005526 -0.000294
3.88501 12.30631 10.32906 0.003601 0.001034 0.005203
5.57726 9.01076 9.78257 0.007582 -0.005587 0.028916
7.65253 10.28032 11.07594 -0.009691 -0.005824 0.001597
5.30808 11.20161 11.40759 -0.008172 0.001030 -0.016115
-----------------------------------------------------------------------------------
total drift: -0.010535 -0.034939 -0.004260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5512945234 eV
energy without entropy= -116.5635867992 energy(sigma->0) = -116.55539195
d Force = 0.1322211E-03[ 0.626E-04, 0.202E-03] d Energy = 0.1302037E-03 0.202E-05
d Force =-0.1103924E+00[-0.109E+00,-0.111E+00] d Ewald =-0.1103927E+00 0.234E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000130 1 .order -0.000132 -0.000202 -0.000063
(g-gl).g = 0.370E-03 g.g = 0.434E-03 gl.gl = 0.622E-03
g(Force) = 0.434E-03 g(Stress)= 0.000E+00 ortho = 0.567E-04
gamma = 0.59522
trial = 0.43151
opt step = 0.62533 (harmonic = 0.62533) maximal distance =0.00285628
next E = -116.551311 (d E = -0.00015)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 289( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1243527E-04 (-0.6775507E-03)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4819426 magnetization 0.0000000
free energy = -0.116551305678E+03 energy without entropy= -0.116563595571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 289( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4543148E-05 (-0.1038999E-04)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4817280 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
1.3617
free energy = -0.116551310221E+03 energy without entropy= -0.116563595804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 289( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8425382E-06 (-0.5284875E-06)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4817280 magnetization 0.0000001
free energy = -0.116551311063E+03 energy without entropy= -0.116563597213E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4242 3 -58.8389 4 -59.5767 5 -59.5379
6 -59.5327 7 -41.8889 8 -42.0433 9 -42.0149 10 -41.8566
11 -41.8728 12 -41.8720 13 -41.8022 14 -41.7974 15 -41.8013
16 -41.8022 17 -41.8094 18 -41.7869 19 -80.3299 20 -80.2574
21 -80.2575
E-fermi : -6.0919 XC(G=0): -0.2548 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4640 1.00000
2 -24.8001 1.00000
3 -24.7734 1.00000
4 -18.7830 1.00000
5 -17.1330 1.00000
6 -16.7125 1.00000
7 -16.4244 1.00000
8 -14.1561 1.00000
9 -12.9147 1.00000
10 -11.8414 1.00000
11 -11.5823 1.00000
12 -11.3793 1.00000
13 -10.8757 1.00000
14 -10.8370 1.00000
15 -10.6784 1.00000
16 -10.4805 1.00000
17 -10.4229 1.00000
18 -10.2227 1.00000
19 -9.6598 1.00000
20 -8.3067 1.00000
21 -7.7625 1.00000
22 -7.5590 1.00000
23 -6.8984 1.00000
24 -6.8127 1.00000
25 -6.6799 1.00013
26 -6.6121 1.00073
27 -6.2595 0.99914
28 -1.6112 -0.00000
29 -0.5454 0.00000
30 -0.1776 0.00000
31 -0.1612 0.00000
32 0.0471 0.00000
33 0.1009 0.00000
34 0.1092 0.00000
35 0.2366 0.00000
36 0.2974 0.00000
37 0.3050 0.00000
38 0.3704 0.00000
39 0.4535 0.00000
40 0.4596 0.00000
41 0.4683 0.00000
42 0.4780 0.00000
43 0.5029 0.00000
44 0.5193 0.00000
45 0.5642 0.00000
46 0.5991 0.00000
47 0.6609 0.00000
48 0.6754 0.00000
49 0.6921 0.00000
50 0.7093 0.00000
51 0.7608 0.00000
52 0.7966 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4640 1.00000
2 -24.8001 1.00000
3 -24.7734 1.00000
4 -18.7830 1.00000
5 -17.1330 1.00000
6 -16.7125 1.00000
7 -16.4244 1.00000
8 -14.1561 1.00000
9 -12.9147 1.00000
10 -11.8414 1.00000
11 -11.5823 1.00000
12 -11.3793 1.00000
13 -10.8757 1.00000
14 -10.8370 1.00000
15 -10.6784 1.00000
16 -10.4805 1.00000
17 -10.4229 1.00000
18 -10.2227 1.00000
19 -9.6598 1.00000
20 -8.3067 1.00000
21 -7.7625 1.00000
22 -7.5590 1.00000
23 -6.8984 1.00000
24 -6.8127 1.00000
25 -6.6799 1.00013
26 -6.6121 1.00073
27 -6.2595 0.99914
28 -1.6112 -0.00000
29 -0.5454 0.00000
30 -0.1776 0.00000
31 -0.1612 0.00000
32 0.0471 0.00000
33 0.1009 0.00000
34 0.1092 0.00000
35 0.2366 0.00000
36 0.2974 0.00000
37 0.3050 0.00000
38 0.3704 0.00000
39 0.4535 0.00000
40 0.4596 0.00000
41 0.4683 0.00000
42 0.4780 0.00000
43 0.5029 0.00000
44 0.5193 0.00000
45 0.5642 0.00000
46 0.5991 0.00000
47 0.6609 0.00000
48 0.6754 0.00000
49 0.6921 0.00000
50 0.7093 0.00000
51 0.7608 0.00000
52 0.7966 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.556 -5.955 -0.679 1.228 -0.094 0.292 -0.519 0.042
-5.955 3.257 0.494 -0.905 0.068 -0.197 0.351 -0.028
-0.679 0.494 5.222 0.598 0.012 -1.637 -0.306 -0.008
1.228 -0.905 0.598 5.380 0.230 -0.306 -1.678 -0.114
-0.094 0.068 0.012 0.230 5.543 -0.008 -0.114 -1.785
0.292 -0.197 -1.637 -0.306 -0.008 0.537 0.134 0.003
-0.519 0.351 -0.306 -1.678 -0.114 0.134 0.546 0.048
0.042 -0.028 -0.008 -0.114 -1.785 0.003 0.048 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 1117.62235 2188.47673 1321.05726 -75.03449 -223.71877 -228.39309
Hartree 1699.73000 2774.29631 2070.71642 -74.08469 -195.49825 -193.95896
E(xc) -215.76372 -215.42020 -215.60419 0.19894 -0.02429 0.03705
Local -3377.16152 -5529.72069 -3965.46436 147.25483 421.46828 421.54538
n-local -88.48910 -93.44481 -95.33584 -2.60588 -1.57738 -1.79784
augment 13.75713 15.21389 15.62997 0.69420 0.21337 0.38544
Kinetic 846.34523 856.59348 864.79689 3.50576 -0.88822 2.14549
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0154906 -3.0611545 -3.2597004 -0.0713481 -0.0252647 -0.0365300
in kB -0.4026126 -0.4087094 -0.4352182 -0.0095260 -0.0033732 -0.0048773
external PRESSURE = -0.4155134 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.746E+01 -.349E+02 0.521E+02 0.748E+01 0.357E+02 -.542E+02 -.217E-01 -.746E+00 0.211E+01 -.159E-02 0.751E-04 -.110E-02
0.197E+02 -.356E+01 0.142E+03 -.204E+02 0.118E+01 -.140E+03 0.630E+00 0.234E+01 -.221E+01 0.309E-03 -.552E-03 -.134E-02
-.642E+02 -.183E+03 0.908E+02 0.643E+02 0.184E+03 -.909E+02 -.148E+00 -.406E+00 0.145E+00 0.916E-03 0.172E-02 -.127E-02
0.774E+02 0.214E+03 -.785E+02 -.789E+02 -.219E+03 0.824E+02 0.152E+01 0.502E+01 -.393E+01 -.315E-02 0.184E-03 -.221E-02
-.230E+03 0.756E+02 0.254E+02 0.236E+03 -.781E+02 -.277E+02 -.568E+01 0.253E+01 0.237E+01 0.171E-02 0.714E-03 0.916E-03
0.219E+03 -.990E+02 -.348E+02 -.226E+03 0.101E+03 0.340E+02 0.623E+01 -.214E+01 0.759E+00 -.250E-02 -.157E-02 0.435E-03
0.200E+02 0.187E+02 0.805E+02 -.217E+02 -.211E+02 -.852E+02 0.172E+01 0.243E+01 0.472E+01 0.107E-03 -.748E-04 -.251E-03
-.115E+02 -.493E+02 0.629E+02 0.119E+02 0.521E+02 -.678E+02 -.432E+00 -.281E+01 0.490E+01 0.572E-04 0.227E-03 -.109E-03
-.310E+02 -.618E+02 -.303E+02 0.328E+02 0.646E+02 0.349E+02 -.187E+01 -.275E+01 -.463E+01 0.161E-04 0.391E-03 -.222E-03
-.404E+02 0.699E+02 -.235E+02 0.450E+02 -.729E+02 0.247E+02 -.456E+01 0.297E+01 -.124E+01 -.227E-03 -.650E-03 -.470E-03
0.411E+02 0.185E+02 -.686E+02 -.433E+02 -.166E+02 0.734E+02 0.222E+01 -.185E+01 -.479E+01 -.765E-03 0.591E-04 0.919E-04
0.539E+02 0.667E+02 0.220E+02 -.576E+02 -.702E+02 -.246E+02 0.374E+01 0.343E+01 0.253E+01 -.901E-03 0.207E-03 -.303E-03
-.334E+02 0.761E+02 0.710E+01 0.330E+02 -.816E+02 -.763E+01 0.452E+00 0.551E+01 0.521E+00 0.635E-03 -.291E-03 0.793E-03
-.547E+02 -.130E+02 0.603E+02 0.559E+02 0.152E+02 -.652E+02 -.123E+01 -.216E+01 0.499E+01 0.207E-03 0.289E-04 -.282E-03
-.796E+02 -.413E+01 -.400E+02 0.839E+02 0.523E+01 0.435E+02 -.430E+01 -.110E+01 -.351E+01 0.532E-03 0.673E-03 0.577E-04
0.769E+02 0.330E+02 0.162E+01 -.802E+02 -.372E+02 -.251E+01 0.339E+01 0.430E+01 0.889E+00 -.441E-03 -.357E-03 0.530E-03
0.472E+02 -.441E+02 -.605E+02 -.489E+02 0.469E+02 0.652E+02 0.175E+01 -.271E+01 -.466E+01 -.456E-03 0.634E-04 0.184E-03
0.410E+02 -.582E+02 0.420E+02 -.414E+02 0.617E+02 -.463E+02 0.415E+00 -.350E+01 0.432E+01 -.662E-03 -.308E-03 -.494E-03
0.875E+02 0.146E+03 0.207E+03 -.920E+02 -.146E+03 -.242E+03 0.453E+01 -.487E+00 0.343E+02 -.647E-02 -.613E-03 -.357E-02
-.150E+03 -.441E+02 -.204E+03 0.147E+03 0.568E+02 0.237E+03 0.339E+01 -.127E+02 -.326E+02 0.952E-03 0.918E-03 -.111E-02
0.257E+02 -.114E+03 -.229E+03 -.710E+01 0.118E+03 0.259E+03 -.186E+02 -.420E+01 -.298E+02 -.638E-02 0.110E-02 -.813E-03
-----------------------------------------------------------------------------------------------
0.684E+01 0.904E+01 0.248E+02 0.000E+00 0.711E-13 -.568E-13 -.684E+01 -.908E+01 -.248E+02 -.181E-01 0.194E-02 -.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22974 10.45235 10.26442 -0.002901 -0.003184 -0.001546
6.39428 11.40744 8.67605 -0.025474 -0.034641 -0.007808
6.90392 12.64613 8.60754 0.016965 0.035706 -0.014482
5.26753 7.94587 10.68530 0.003344 0.020443 -0.024033
8.83029 9.70752 10.51541 0.003387 -0.009533 0.001755
3.96195 11.61842 11.18821 0.012136 -0.013609 0.005617
6.05617 10.93454 7.74561 -0.001305 0.008212 0.019478
6.98882 13.19181 7.66205 0.002387 -0.006696 0.006781
7.26283 13.17508 9.49614 -0.003288 0.001431 0.007139
6.17110 7.36307 10.92709 0.017562 -0.009493 0.008718
4.82986 8.31892 11.62623 -0.006294 0.006487 0.004104
4.54196 7.28233 10.19414 -0.010741 -0.007232 -0.009723
8.73243 8.61316 10.41166 0.001579 0.002608 -0.006791
9.06472 10.13604 9.52557 -0.000734 0.008452 0.003196
9.66578 9.92151 11.19751 0.004620 -0.002970 -0.004560
3.29393 10.75769 11.00994 0.014238 0.003988 -0.003872
3.62291 12.14364 12.09223 -0.004843 0.008932 0.004360
3.88537 12.30719 10.32948 0.003394 0.006520 -0.002117
5.57755 9.01072 9.78281 0.003274 -0.015951 0.031562
7.65243 10.28026 11.07597 -0.004783 -0.006755 -0.002570
5.30824 11.20164 11.40765 -0.022524 0.007285 -0.015206
-----------------------------------------------------------------------------------
total drift: -0.009134 -0.033136 -0.001917
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5513110634 eV
energy without entropy= -116.5635972131 energy(sigma->0) = -116.55540645
d Force = 0.1404457E-04[-0.136E-07, 0.281E-04] d Energy = 0.1654005E-04-0.250E-05
d Force =-0.4893407E-01[-0.487E-01,-0.491E-01] d Ewald =-0.4893409E-01 0.194E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 290( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6968069E-04 (-0.3266762E-02)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4820944 magnetization -0.0000000
free energy = -0.116551379902E+03 energy without entropy= -0.116563649280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 290( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3376095E-04 (-0.5871533E-04)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4818104 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
1.2521
free energy = -0.116551413662E+03 energy without entropy= -0.116563677724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 290( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5578531E-06 (-0.2128657E-05)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4818104 magnetization -0.0000000
free energy = -0.116551413105E+03 energy without entropy= -0.116563680616E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4246 3 -58.8393 4 -59.5773 5 -59.5372
6 -59.5322 7 -41.8941 8 -42.0501 9 -42.0185 10 -41.8555
11 -41.8721 12 -41.8708 13 -41.8022 14 -41.7970 15 -41.8039
16 -41.8063 17 -41.8113 18 -41.7909 19 -80.3292 20 -80.2537
21 -80.2565
E-fermi : -6.0906 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 -25.4629 1.00000
2 -24.7992 1.00000
3 -24.7704 1.00000
4 -18.7806 1.00000
5 -17.1333 1.00000
6 -16.7123 1.00000
7 -16.4256 1.00000
8 -14.1601 1.00000
9 -12.9143 1.00000
10 -11.8418 1.00000
11 -11.5806 1.00000
12 -11.3802 1.00000
13 -10.8763 1.00000
14 -10.8371 1.00000
15 -10.6782 1.00000
16 -10.4802 1.00000
17 -10.4235 1.00000
18 -10.2216 1.00000
19 -9.6599 1.00000
20 -8.3091 1.00000
21 -7.7622 1.00000
22 -7.5592 1.00000
23 -6.8965 1.00000
24 -6.8119 1.00000
25 -6.6790 1.00013
26 -6.6123 1.00070
27 -6.2582 0.99917
28 -1.6150 -0.00000
29 -0.5461 0.00000
30 -0.1797 0.00000
31 -0.1613 0.00000
32 0.0465 0.00000
33 0.1005 0.00000
34 0.1086 0.00000
35 0.2361 0.00000
36 0.2976 0.00000
37 0.3076 0.00000
38 0.3691 0.00000
39 0.4537 0.00000
40 0.4605 0.00000
41 0.4673 0.00000
42 0.4789 0.00000
43 0.5037 0.00000
44 0.5189 0.00000
45 0.5650 0.00000
46 0.6003 0.00000
47 0.6606 0.00000
48 0.6740 0.00000
49 0.6937 0.00000
50 0.7125 0.00000
51 0.7621 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 -25.4629 1.00000
2 -24.7992 1.00000
3 -24.7704 1.00000
4 -18.7806 1.00000
5 -17.1333 1.00000
6 -16.7123 1.00000
7 -16.4256 1.00000
8 -14.1601 1.00000
9 -12.9143 1.00000
10 -11.8418 1.00000
11 -11.5806 1.00000
12 -11.3802 1.00000
13 -10.8763 1.00000
14 -10.8371 1.00000
15 -10.6782 1.00000
16 -10.4802 1.00000
17 -10.4235 1.00000
18 -10.2216 1.00000
19 -9.6599 1.00000
20 -8.3091 1.00000
21 -7.7622 1.00000
22 -7.5592 1.00000
23 -6.8965 1.00000
24 -6.8119 1.00000
25 -6.6790 1.00013
26 -6.6123 1.00070
27 -6.2582 0.99917
28 -1.6150 -0.00000
29 -0.5461 0.00000
30 -0.1797 0.00000
31 -0.1613 0.00000
32 0.0465 0.00000
33 0.1005 0.00000
34 0.1086 0.00000
35 0.2361 0.00000
36 0.2976 0.00000
37 0.3076 0.00000
38 0.3691 0.00000
39 0.4537 0.00000
40 0.4605 0.00000
41 0.4673 0.00000
42 0.4789 0.00000
43 0.5037 0.00000
44 0.5189 0.00000
45 0.5650 0.00000
46 0.6003 0.00000
47 0.6606 0.00000
48 0.6740 0.00000
49 0.6937 0.00000
50 0.7125 0.00000
51 0.7621 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
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.562 -5.959 -0.681 1.228 -0.097 0.293 -0.519 0.043
-5.959 3.259 0.495 -0.904 0.070 -0.197 0.351 -0.029
-0.681 0.495 5.229 0.599 0.012 -1.639 -0.306 -0.007
1.228 -0.904 0.599 5.382 0.227 -0.306 -1.679 -0.113
-0.097 0.070 0.012 0.227 5.542 -0.007 -0.113 -1.784
0.293 -0.197 -1.639 -0.306 -0.007 0.538 0.134 0.003
-0.519 0.351 -0.306 -1.679 -0.113 0.134 0.546 0.048
0.043 -0.029 -0.007 -0.113 -1.784 0.003 0.048 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 1117.19805 2189.20895 1320.97778 -75.42773 -223.97333 -228.49132
Hartree 1699.57104 2774.86142 2070.54933 -74.45538 -195.67586 -194.04265
E(xc) -215.76847 -215.42446 -215.60885 0.19908 -0.02459 0.03720
Local -3376.62255 -5531.01606 -3965.17332 148.02185 421.89399 421.73322
n-local -88.49807 -93.44099 -95.34441 -2.61573 -1.57545 -1.80256
augment 13.75956 15.21281 15.63013 0.69578 0.21386 0.38612
Kinetic 846.38886 856.58058 864.83064 3.52352 -0.88114 2.15329
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0274266 -3.0736016 -3.1945456 -0.0586179 -0.0225071 -0.0267137
in kB -0.4042062 -0.4103712 -0.4265191 -0.0078264 -0.0030050 -0.0035667
external PRESSURE = -0.4136988 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.745E+01 -.350E+02 0.521E+02 0.747E+01 0.357E+02 -.542E+02 -.645E-02 -.739E+00 0.211E+01 -.262E-02 -.476E-04 -.288E-02
0.197E+02 -.368E+01 0.142E+03 -.204E+02 0.132E+01 -.140E+03 0.640E+00 0.236E+01 -.220E+01 0.532E-02 0.219E-02 -.128E-02
-.641E+02 -.183E+03 0.907E+02 0.643E+02 0.184E+03 -.909E+02 -.155E+00 -.427E+00 0.149E+00 0.903E-03 -.362E-02 -.670E-03
0.774E+02 0.215E+03 -.785E+02 -.790E+02 -.220E+03 0.824E+02 0.153E+01 0.502E+01 -.393E+01 -.621E-02 0.229E-02 -.697E-02
-.230E+03 0.756E+02 0.254E+02 0.236E+03 -.781E+02 -.278E+02 -.568E+01 0.253E+01 0.237E+01 0.337E-02 0.286E-02 0.209E-02
0.219E+03 -.990E+02 -.348E+02 -.226E+03 0.101E+03 0.340E+02 0.624E+01 -.214E+01 0.763E+00 -.222E-02 -.433E-02 0.173E-02
0.200E+02 0.187E+02 0.805E+02 -.217E+02 -.212E+02 -.852E+02 0.173E+01 0.243E+01 0.473E+01 0.600E-03 -.492E-03 -.857E-03
-.115E+02 -.493E+02 0.629E+02 0.120E+02 0.522E+02 -.678E+02 -.434E+00 -.281E+01 0.491E+01 0.165E-03 0.397E-03 -.829E-03
-.310E+02 -.618E+02 -.303E+02 0.329E+02 0.646E+02 0.349E+02 -.187E+01 -.275E+01 -.463E+01 0.232E-03 0.360E-03 -.867E-04
-.404E+02 0.698E+02 -.236E+02 0.450E+02 -.728E+02 0.248E+02 -.456E+01 0.297E+01 -.124E+01 -.482E-03 -.587E-03 -.156E-02
0.411E+02 0.185E+02 -.686E+02 -.434E+02 -.166E+02 0.734E+02 0.223E+01 -.185E+01 -.479E+01 -.132E-02 0.612E-03 -.340E-03
0.538E+02 0.668E+02 0.220E+02 -.575E+02 -.702E+02 -.246E+02 0.373E+01 0.343E+01 0.253E+01 -.160E-02 0.121E-02 -.102E-02
-.334E+02 0.760E+02 0.725E+01 0.329E+02 -.815E+02 -.779E+01 0.460E+00 0.550E+01 0.532E+00 0.137E-02 -.247E-03 0.163E-02
-.547E+02 -.131E+02 0.602E+02 0.560E+02 0.153E+02 -.652E+02 -.123E+01 -.217E+01 0.498E+01 0.303E-03 0.179E-04 -.365E-03
-.795E+02 -.401E+01 -.400E+02 0.839E+02 0.510E+01 0.435E+02 -.430E+01 -.109E+01 -.352E+01 0.902E-03 0.162E-02 0.227E-05
0.769E+02 0.329E+02 0.172E+01 -.803E+02 -.373E+02 -.263E+01 0.340E+01 0.430E+01 0.897E+00 -.654E-03 -.128E-02 0.101E-02
0.472E+02 -.441E+02 -.606E+02 -.490E+02 0.468E+02 0.652E+02 0.175E+01 -.271E+01 -.467E+01 -.353E-03 -.110E-03 0.569E-03
0.409E+02 -.583E+02 0.420E+02 -.413E+02 0.618E+02 -.463E+02 0.411E+00 -.351E+01 0.432E+01 -.854E-03 -.924E-03 -.113E-02
0.874E+02 0.146E+03 0.207E+03 -.919E+02 -.146E+03 -.242E+03 0.450E+01 -.488E+00 0.343E+02 -.142E-01 0.650E-02 -.229E-01
-.150E+03 -.441E+02 -.204E+03 0.147E+03 0.568E+02 0.237E+03 0.337E+01 -.127E+02 -.326E+02 0.464E-02 0.434E-02 -.397E-02
0.257E+02 -.114E+03 -.229E+03 -.718E+01 0.118E+03 0.259E+03 -.186E+02 -.420E+01 -.298E+02 -.242E-02 -.999E-03 0.236E-02
-----------------------------------------------------------------------------------------------
0.685E+01 0.901E+01 0.248E+02 -.426E-13 0.000E+00 0.171E-12 -.685E+01 -.906E+01 -.248E+02 -.151E-01 0.976E-02 -.355E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22931 10.45240 10.26439 0.010518 -0.003709 0.004708
6.39335 11.40728 8.67610 -0.005121 0.007173 0.003035
6.90372 12.64646 8.60763 -0.002423 -0.016030 -0.002712
5.26824 7.94563 10.68581 0.005274 0.013960 -0.014975
8.83027 9.70700 10.51481 -0.020240 -0.006676 -0.002922
3.96193 11.61919 11.18780 0.025245 -0.011952 0.011648
6.05536 10.93495 7.74599 -0.006377 0.000887 0.005119
6.98880 13.19135 7.66257 0.003831 0.005898 -0.012596
7.26270 13.17493 9.49604 0.000401 0.006738 0.016215
6.17212 7.36346 10.92875 0.013546 -0.007355 0.007869
4.82966 8.31901 11.62619 -0.007018 0.003149 0.005655
4.54345 7.28121 10.19447 -0.009083 -0.005129 -0.009254
8.73094 8.61292 10.40885 0.003319 0.004875 -0.006358
9.06531 10.13735 9.52584 -0.000203 0.007220 0.005930
9.66509 9.91891 11.19782 0.012165 -0.001711 0.000763
3.29438 10.75894 11.00807 0.005704 -0.004657 -0.006394
3.62249 12.14305 12.09228 -0.005812 0.010900 0.008151
3.88617 12.30910 10.33030 0.002665 0.011058 -0.008872
5.57819 9.01037 9.78382 -0.003159 -0.018078 0.015155
7.65215 10.28001 11.07597 0.006601 -0.008003 -0.008716
5.30818 11.20182 11.40750 -0.029833 0.011441 -0.011448
-----------------------------------------------------------------------------------
total drift: -0.010063 -0.031950 -0.005389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5514131046 eV
energy without entropy= -116.5636806160 energy(sigma->0) = -116.55550228
d Force = 0.1052687E-03[ 0.527E-04, 0.158E-03] d Energy = 0.1020412E-03 0.323E-05
d Force =-0.2284545E+00[-0.227E+00,-0.229E+00] d Ewald =-0.2284546E+00 0.138E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000102 1 .order -0.000105 -0.000158 -0.000053
(g-gl).g = 0.488E-03 g.g = 0.451E-03 gl.gl = 0.434E-03
g(Force) = 0.451E-03 g(Stress)= 0.000E+00 ortho =-0.701E-07
gamma = 1.12430
trial = 0.34983
opt step = 0.52513 (harmonic = 0.52513) maximal distance =0.00286197
next E = -116.551430 (d E = -0.00012)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 291( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7234952E-05 (-0.8002982E-03)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4820697 magnetization -0.0000001
free energy = -0.116551420897E+03 energy without entropy= -0.116563681646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 291( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6251179E-05 (-0.1347889E-04)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4819146 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
1.3129
free energy = -0.116551427149E+03 energy without entropy= -0.116563683824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 291( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9557175E-06 (-0.6703188E-06)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4819146 magnetization -0.0000000
free energy = -0.116551428104E+03 energy without entropy= -0.116563685415E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4247 3 -58.8393 4 -59.5767 5 -59.5364
6 -59.5317 7 -41.8963 8 -42.0534 9 -42.0202 10 -41.8532
11 -41.8709 12 -41.8704 13 -41.8013 14 -41.7963 15 -41.8058
16 -41.8089 17 -41.8121 18 -41.7917 19 -80.3297 20 -80.2508
21 -80.2563
E-fermi : -6.0897 XC(G=0): -0.2550 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4622 1.00000
2 -24.7988 1.00000
3 -24.7684 1.00000
4 -18.7796 1.00000
5 -17.1332 1.00000
6 -16.7119 1.00000
7 -16.4258 1.00000
8 -14.1617 1.00000
9 -12.9138 1.00000
10 -11.8418 1.00000
11 -11.5795 1.00000
12 -11.3804 1.00000
13 -10.8763 1.00000
14 -10.8369 1.00000
15 -10.6779 1.00000
16 -10.4797 1.00000
17 -10.4234 1.00000
18 -10.2208 1.00000
19 -9.6601 1.00000
20 -8.3102 1.00000
21 -7.7620 1.00000
22 -7.5591 1.00000
23 -6.8954 1.00000
24 -6.8114 1.00000
25 -6.6784 1.00013
26 -6.6123 1.00069
27 -6.2573 0.99918
28 -1.6167 -0.00000
29 -0.5461 0.00000
30 -0.1806 0.00000
31 -0.1609 0.00000
32 0.0460 0.00000
33 0.0998 0.00000
34 0.1078 0.00000
35 0.2355 0.00000
36 0.2974 0.00000
37 0.3079 0.00000
38 0.3684 0.00000
39 0.4540 0.00000
40 0.4602 0.00000
41 0.4664 0.00000
42 0.4792 0.00000
43 0.5039 0.00000
44 0.5187 0.00000
45 0.5639 0.00000
46 0.6004 0.00000
47 0.6590 0.00000
48 0.6731 0.00000
49 0.6924 0.00000
50 0.7128 0.00000
51 0.7616 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 -25.4622 1.00000
2 -24.7988 1.00000
3 -24.7684 1.00000
4 -18.7796 1.00000
5 -17.1332 1.00000
6 -16.7119 1.00000
7 -16.4258 1.00000
8 -14.1617 1.00000
9 -12.9138 1.00000
10 -11.8418 1.00000
11 -11.5795 1.00000
12 -11.3804 1.00000
13 -10.8763 1.00000
14 -10.8369 1.00000
15 -10.6779 1.00000
16 -10.4797 1.00000
17 -10.4234 1.00000
18 -10.2208 1.00000
19 -9.6601 1.00000
20 -8.3102 1.00000
21 -7.7620 1.00000
22 -7.5591 1.00000
23 -6.8954 1.00000
24 -6.8114 1.00000
25 -6.6784 1.00013
26 -6.6123 1.00069
27 -6.2573 0.99918
28 -1.6167 -0.00000
29 -0.5461 0.00000
30 -0.1806 0.00000
31 -0.1609 0.00000
32 0.0460 0.00000
33 0.0998 0.00000
34 0.1078 0.00000
35 0.2355 0.00000
36 0.2974 0.00000
37 0.3079 0.00000
38 0.3684 0.00000
39 0.4540 0.00000
40 0.4602 0.00000
41 0.4664 0.00000
42 0.4792 0.00000
43 0.5039 0.00000
44 0.5187 0.00000
45 0.5639 0.00000
46 0.6004 0.00000
47 0.6590 0.00000
48 0.6731 0.00000
49 0.6924 0.00000
50 0.7128 0.00000
51 0.7616 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
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.566 -5.961 -0.684 1.228 -0.100 0.293 -0.519 0.044
-5.961 3.260 0.496 -0.904 0.071 -0.198 0.351 -0.030
-0.684 0.496 5.233 0.599 0.011 -1.641 -0.306 -0.007
1.228 -0.904 0.599 5.383 0.226 -0.306 -1.679 -0.112
-0.100 0.071 0.011 0.226 5.541 -0.007 -0.112 -1.784
0.293 -0.198 -1.641 -0.306 -0.007 0.539 0.134 0.002
-0.519 0.351 -0.306 -1.679 -0.112 0.134 0.546 0.048
0.044 -0.030 -0.007 -0.112 -1.784 0.002 0.048 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 1116.98500 2189.57552 1320.93799 -75.62488 -224.10102 -228.54042
Hartree 1699.49345 2775.13932 2070.46651 -74.63343 -195.76192 -194.08432
E(xc) -215.77124 -215.42704 -215.61154 0.19915 -0.02476 0.03726
Local -3376.35278 -5531.65884 -3965.02445 148.39788 422.10431 421.82789
n-local -88.50311 -93.43972 -95.34989 -2.62044 -1.57465 -1.80509
augment 13.76115 15.21253 15.63048 0.69660 0.21413 0.38643
Kinetic 846.41079 856.57331 864.84843 3.53064 -0.87863 2.15715
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0325966 -3.0807711 -3.1583201 -0.0544851 -0.0225411 -0.0211019
in kB -0.4048965 -0.4113285 -0.4216824 -0.0072746 -0.0030096 -0.0028174
external PRESSURE = -0.4126358 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.745E+01 -.351E+02 0.521E+02 0.747E+01 0.358E+02 -.542E+02 0.101E-02 -.737E+00 0.211E+01 -.137E-02 0.265E-03 -.174E-02
0.198E+02 -.373E+01 0.142E+03 -.204E+02 0.139E+01 -.140E+03 0.644E+00 0.236E+01 -.220E+01 0.190E-02 0.109E-02 -.111E-02
-.641E+02 -.183E+03 0.907E+02 0.643E+02 0.184E+03 -.908E+02 -.159E+00 -.436E+00 0.151E+00 0.230E-03 -.123E-02 -.721E-03
0.774E+02 0.215E+03 -.785E+02 -.790E+02 -.220E+03 0.825E+02 0.153E+01 0.502E+01 -.393E+01 -.293E-02 0.132E-02 -.353E-02
-.230E+03 0.755E+02 0.254E+02 0.236E+03 -.781E+02 -.278E+02 -.568E+01 0.253E+01 0.237E+01 0.140E-02 0.147E-02 0.836E-03
0.219E+03 -.991E+02 -.347E+02 -.225E+03 0.101E+03 0.340E+02 0.624E+01 -.214E+01 0.766E+00 -.153E-02 -.163E-02 0.419E-03
0.200E+02 0.187E+02 0.805E+02 -.217E+02 -.212E+02 -.852E+02 0.173E+01 0.243E+01 0.473E+01 0.224E-03 -.169E-03 -.416E-03
-.115E+02 -.493E+02 0.629E+02 0.120E+02 0.522E+02 -.679E+02 -.435E+00 -.282E+01 0.491E+01 0.404E-04 0.196E-03 -.379E-03
-.310E+02 -.618E+02 -.303E+02 0.329E+02 0.646E+02 0.349E+02 -.187E+01 -.275E+01 -.464E+01 0.516E-04 0.230E-03 -.160E-03
-.404E+02 0.698E+02 -.236E+02 0.450E+02 -.728E+02 0.248E+02 -.456E+01 0.297E+01 -.125E+01 -.234E-03 -.295E-03 -.804E-03
0.412E+02 0.185E+02 -.686E+02 -.434E+02 -.166E+02 0.734E+02 0.223E+01 -.185E+01 -.479E+01 -.665E-03 0.338E-03 -.178E-03
0.538E+02 0.668E+02 0.220E+02 -.575E+02 -.702E+02 -.246E+02 0.373E+01 0.343E+01 0.252E+01 -.844E-03 0.560E-03 -.578E-03
-.333E+02 0.760E+02 0.732E+01 0.329E+02 -.815E+02 -.787E+01 0.464E+00 0.550E+01 0.538E+00 0.679E-03 -.122E-03 0.743E-03
-.548E+02 -.132E+02 0.602E+02 0.560E+02 0.153E+02 -.651E+02 -.123E+01 -.217E+01 0.498E+01 0.129E-03 0.280E-04 -.273E-03
-.795E+02 -.395E+01 -.400E+02 0.839E+02 0.504E+01 0.436E+02 -.430E+01 -.109E+01 -.353E+01 0.481E-03 0.810E-03 -.168E-04
0.769E+02 0.329E+02 0.178E+01 -.803E+02 -.373E+02 -.269E+01 0.340E+01 0.431E+01 0.902E+00 -.367E-03 -.497E-03 0.425E-03
0.472E+02 -.440E+02 -.606E+02 -.490E+02 0.467E+02 0.653E+02 0.175E+01 -.270E+01 -.467E+01 -.227E-03 0.771E-05 0.176E-03
0.409E+02 -.584E+02 0.419E+02 -.413E+02 0.619E+02 -.463E+02 0.409E+00 -.351E+01 0.432E+01 -.470E-03 -.453E-03 -.558E-03
0.874E+02 0.146E+03 0.207E+03 -.919E+02 -.146E+03 -.242E+03 0.449E+01 -.488E+00 0.343E+02 -.650E-02 0.303E-02 -.102E-01
-.150E+03 -.441E+02 -.204E+03 0.147E+03 0.568E+02 0.237E+03 0.336E+01 -.127E+02 -.326E+02 0.180E-02 0.229E-02 -.196E-02
0.258E+02 -.114E+03 -.229E+03 -.722E+01 0.118E+03 0.259E+03 -.186E+02 -.419E+01 -.298E+02 -.168E-02 0.462E-04 0.467E-03
-----------------------------------------------------------------------------------------------
0.686E+01 0.901E+01 0.248E+02 -.284E-13 0.284E-13 -.171E-12 -.686E+01 -.904E+01 -.248E+02 -.989E-02 0.728E-02 -.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22910 10.45242 10.26437 0.017847 -0.004238 0.008090
6.39289 11.40720 8.67613 0.005586 0.029388 0.008483
6.90362 12.64663 8.60767 -0.012761 -0.043329 0.003478
5.26859 7.94551 10.68606 0.006006 0.010826 -0.010746
8.83026 9.70674 10.51450 -0.031940 -0.004954 -0.004007
3.96192 11.61957 11.18759 0.031328 -0.011875 0.015772
6.05495 10.93515 7.74618 -0.009215 -0.002975 -0.002761
6.98880 13.19112 7.66283 0.004570 0.012473 -0.023135
7.26263 13.17485 9.49598 0.002283 0.009495 0.020890
6.17263 7.36366 10.92959 0.011443 -0.006208 0.007262
4.82955 8.31906 11.62617 -0.007464 0.001565 0.006226
4.54419 7.28065 10.19464 -0.008032 -0.003686 -0.009077
8.73020 8.61280 10.40744 0.004245 0.006063 -0.006361
9.06560 10.13800 9.52597 0.000080 0.006590 0.007250
9.66475 9.91761 11.19798 0.015810 -0.000952 0.003231
3.29461 10.75957 11.00713 0.001012 -0.009529 -0.007912
3.62227 12.14275 12.09230 -0.006531 0.012114 0.010304
3.88656 12.31005 10.33071 0.002165 0.013839 -0.012997
5.57852 9.01019 9.78433 -0.004828 -0.018938 0.008790
7.65201 10.27989 11.07598 0.011930 -0.009509 -0.012988
5.30816 11.20191 11.40743 -0.033537 0.013839 -0.009791
-----------------------------------------------------------------------------------
total drift: -0.009309 -0.031739 -0.004336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5514281043 eV
energy without entropy= -116.5636854151 energy(sigma->0) = -116.55551387
d Force = 0.1284071E-04[-0.724E-06, 0.264E-04] d Energy = 0.1499970E-04-0.216E-05
d Force =-0.1137207E+00[-0.113E+00,-0.114E+00] d Ewald =-0.1137207E+00 0.213E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 292( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7644790E-04 (-0.3124577E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4823291 magnetization 0.0000000
free energy = -0.116551503597E+03 energy without entropy= -0.116563776125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 292( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3591923E-04 (-0.5899148E-04)
number of electron 53.9999986 magnetization 0.0000001
augmentation part 2.4823387 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
1.2319
free energy = -0.116551539516E+03 energy without entropy= -0.116563808082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 292( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9999494E-06 (-0.2018913E-05)
number of electron 53.9999986 magnetization 0.0000001
augmentation part 2.4823387 magnetization -0.0000001
free energy = -0.116551540516E+03 energy without entropy= -0.116563810665E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4245 3 -58.8395 4 -59.5771 5 -59.5366
6 -59.5311 7 -41.8976 8 -42.0531 9 -42.0180 10 -41.8494
11 -41.8674 12 -41.8663 13 -41.8031 14 -41.7956 15 -41.8025
16 -41.8084 17 -41.8103 18 -41.7885 19 -80.3308 20 -80.2509
21 -80.2567
E-fermi : -6.0893 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 -25.4658 1.00000
2 -24.8033 1.00000
3 -24.7720 1.00000
4 -18.7816 1.00000
5 -17.1326 1.00000
6 -16.7094 1.00000
7 -16.4246 1.00000
8 -14.1614 1.00000
9 -12.9152 1.00000
10 -11.8442 1.00000
11 -11.5811 1.00000
12 -11.3811 1.00000
13 -10.8771 1.00000
14 -10.8379 1.00000
15 -10.6781 1.00000
16 -10.4802 1.00000
17 -10.4241 1.00000
18 -10.2218 1.00000
19 -9.6620 1.00000
20 -8.3085 1.00000
21 -7.7598 1.00000
22 -7.5577 1.00000
23 -6.8962 1.00000
24 -6.8094 1.00000
25 -6.6775 1.00013
26 -6.6108 1.00071
27 -6.2569 0.99916
28 -1.6157 -0.00000
29 -0.5451 0.00000
30 -0.1795 0.00000
31 -0.1595 0.00000
32 0.0461 0.00000
33 0.1000 0.00000
34 0.1077 0.00000
35 0.2346 0.00000
36 0.2974 0.00000
37 0.3052 0.00000
38 0.3690 0.00000
39 0.4551 0.00000
40 0.4595 0.00000
41 0.4664 0.00000
42 0.4792 0.00000
43 0.5036 0.00000
44 0.5187 0.00000
45 0.5599 0.00000
46 0.5987 0.00000
47 0.6566 0.00000
48 0.6733 0.00000
49 0.6899 0.00000
50 0.7106 0.00000
51 0.7589 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 -25.4658 1.00000
2 -24.8033 1.00000
3 -24.7720 1.00000
4 -18.7816 1.00000
5 -17.1326 1.00000
6 -16.7094 1.00000
7 -16.4246 1.00000
8 -14.1614 1.00000
9 -12.9152 1.00000
10 -11.8442 1.00000
11 -11.5811 1.00000
12 -11.3811 1.00000
13 -10.8771 1.00000
14 -10.8379 1.00000
15 -10.6781 1.00000
16 -10.4802 1.00000
17 -10.4241 1.00000
18 -10.2218 1.00000
19 -9.6620 1.00000
20 -8.3085 1.00000
21 -7.7598 1.00000
22 -7.5577 1.00000
23 -6.8962 1.00000
24 -6.8094 1.00000
25 -6.6775 1.00013
26 -6.6108 1.00071
27 -6.2569 0.99916
28 -1.6157 -0.00000
29 -0.5451 0.00000
30 -0.1795 0.00000
31 -0.1596 0.00000
32 0.0461 0.00000
33 0.1000 0.00000
34 0.1077 0.00000
35 0.2346 0.00000
36 0.2974 0.00000
37 0.3052 0.00000
38 0.3690 0.00000
39 0.4552 0.00000
40 0.4595 0.00000
41 0.4664 0.00000
42 0.4792 0.00000
43 0.5036 0.00000
44 0.5187 0.00000
45 0.5599 0.00000
46 0.5987 0.00000
47 0.6566 0.00000
48 0.6733 0.00000
49 0.6899 0.00000
50 0.7106 0.00000
51 0.7589 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
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.001 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.566 -5.961 -0.686 1.228 -0.098 0.294 -0.518 0.044
-5.961 3.260 0.498 -0.904 0.071 -0.198 0.351 -0.029
-0.686 0.498 5.235 0.597 0.010 -1.642 -0.306 -0.007
1.228 -0.904 0.597 5.380 0.227 -0.305 -1.678 -0.112
-0.098 0.071 0.010 0.227 5.541 -0.007 -0.112 -1.784
0.294 -0.198 -1.642 -0.305 -0.007 0.539 0.134 0.002
-0.518 0.351 -0.306 -1.678 -0.112 0.134 0.546 0.048
0.044 -0.029 -0.007 -0.112 -1.784 0.002 0.048 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 1116.96619 2190.45429 1320.53502 -76.08459 -224.44573 -228.76158
Hartree 1699.44418 2775.75465 2070.27103 -75.00859 -195.94532 -194.23198
E(xc) -215.77522 -215.43075 -215.61623 0.19907 -0.02494 0.03694
Local -3376.28523 -5533.11058 -3964.45737 149.23308 422.61372 422.18101
n-local -88.51707 -93.44276 -95.36401 -2.62626 -1.57681 -1.80322
augment 13.76389 15.21220 15.63367 0.69811 0.21470 0.38719
Kinetic 846.43655 856.55069 864.89408 3.54814 -0.87539 2.16868
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0225653 -3.0681192 -3.1596625 -0.0410361 -0.0397717 -0.0229472
in kB -0.4035571 -0.4096393 -0.4218616 -0.0054789 -0.0053101 -0.0030638
external PRESSURE = -0.4116860 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.741E+01 -.351E+02 0.521E+02 0.743E+01 0.358E+02 -.542E+02 -.516E-02 -.733E+00 0.212E+01 -.842E-03 -.710E-04 -.188E-02
0.199E+02 -.370E+01 0.142E+03 -.205E+02 0.136E+01 -.140E+03 0.647E+00 0.236E+01 -.220E+01 0.401E-02 -.495E-02 -.471E-03
-.642E+02 -.183E+03 0.907E+02 0.643E+02 0.184E+03 -.908E+02 -.157E+00 -.428E+00 0.153E+00 0.312E-02 -.604E-03 -.742E-03
0.775E+02 0.215E+03 -.786E+02 -.790E+02 -.220E+03 0.826E+02 0.153E+01 0.502E+01 -.393E+01 -.433E-02 0.385E-02 -.678E-02
-.230E+03 0.756E+02 0.255E+02 0.236E+03 -.781E+02 -.279E+02 -.568E+01 0.253E+01 0.237E+01 0.259E-02 0.465E-02 0.359E-02
0.219E+03 -.992E+02 -.347E+02 -.226E+03 0.101E+03 0.340E+02 0.623E+01 -.214E+01 0.764E+00 -.568E-04 -.449E-02 0.121E-02
0.200E+02 0.187E+02 0.805E+02 -.218E+02 -.212E+02 -.852E+02 0.173E+01 0.243E+01 0.473E+01 0.974E-03 -.649E-03 0.577E-04
-.116E+02 -.493E+02 0.629E+02 0.120E+02 0.522E+02 -.679E+02 -.437E+00 -.282E+01 0.491E+01 0.235E-03 -.684E-05 -.127E-03
-.310E+02 -.618E+02 -.303E+02 0.329E+02 0.646E+02 0.349E+02 -.187E+01 -.275E+01 -.463E+01 0.256E-03 -.146E-03 -.362E-03
-.404E+02 0.698E+02 -.237E+02 0.449E+02 -.728E+02 0.249E+02 -.455E+01 0.296E+01 -.125E+01 -.415E-03 0.179E-03 -.167E-02
0.412E+02 0.185E+02 -.685E+02 -.434E+02 -.166E+02 0.733E+02 0.223E+01 -.185E+01 -.478E+01 -.589E-03 0.943E-03 -.726E-03
0.537E+02 0.668E+02 0.220E+02 -.574E+02 -.703E+02 -.246E+02 0.372E+01 0.343E+01 0.252E+01 -.101E-02 0.162E-02 -.962E-03
-.333E+02 0.760E+02 0.746E+01 0.328E+02 -.815E+02 -.802E+01 0.468E+00 0.550E+01 0.548E+00 0.105E-02 0.253E-03 0.167E-02
-.548E+02 -.133E+02 0.601E+02 0.560E+02 0.154E+02 -.651E+02 -.124E+01 -.218E+01 0.497E+01 -.110E-03 0.139E-03 0.270E-04
-.795E+02 -.384E+01 -.401E+02 0.838E+02 0.491E+01 0.436E+02 -.430E+01 -.108E+01 -.353E+01 -.952E-04 0.165E-02 -.306E-03
0.769E+02 0.329E+02 0.188E+01 -.803E+02 -.372E+02 -.280E+01 0.340E+01 0.431E+01 0.910E+00 0.957E-04 -.107E-02 0.913E-03
0.473E+02 -.440E+02 -.606E+02 -.490E+02 0.467E+02 0.653E+02 0.176E+01 -.270E+01 -.467E+01 0.338E-03 -.423E-03 0.333E-03
0.409E+02 -.584E+02 0.419E+02 -.413E+02 0.620E+02 -.462E+02 0.407E+00 -.352E+01 0.431E+01 -.188E-03 -.139E-02 -.785E-03
0.874E+02 0.146E+03 0.207E+03 -.918E+02 -.146E+03 -.242E+03 0.447E+01 -.508E+00 0.343E+02 -.779E-02 0.156E-01 -.235E-01
-.150E+03 -.442E+02 -.204E+03 0.147E+03 0.568E+02 0.237E+03 0.335E+01 -.127E+02 -.326E+02 -.108E-02 0.826E-02 0.109E-02
0.256E+02 -.114E+03 -.229E+03 -.707E+01 0.118E+03 0.259E+03 -.186E+02 -.417E+01 -.298E+02 0.152E-01 -.789E-02 0.347E-02
-----------------------------------------------------------------------------------------------
0.689E+01 0.898E+01 0.248E+02 0.426E-13 0.000E+00 0.568E-13 -.691E+01 -.903E+01 -.247E+02 0.114E-01 0.154E-01 -.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22895 10.45241 10.26444 0.015989 -0.003050 0.011628
6.39212 11.40743 8.67629 0.003524 0.016366 0.012559
6.90327 12.64637 8.60780 -0.004568 -0.024916 0.008944
5.26929 7.94544 10.68638 0.003314 -0.009127 0.007724
8.82983 9.70621 10.51391 -0.024286 0.002623 -0.000701
3.96231 11.62011 11.18742 0.014746 0.002333 0.009068
6.05411 10.93547 7.74649 -0.010806 -0.004988 -0.006862
6.98884 13.19087 7.66300 0.003560 0.012542 -0.024043
7.26254 13.17483 9.49616 0.000026 0.004894 0.015483
6.17369 7.36393 10.93117 0.002560 -0.001353 0.004892
4.82927 8.31916 11.62622 -0.005867 -0.003259 0.002725
4.54542 7.27960 10.19482 -0.002279 0.001253 -0.005601
8.72892 8.61266 10.40484 0.003471 0.002912 -0.006788
9.06614 10.13925 9.52630 -0.000694 0.004781 0.008758
9.66434 9.91528 11.19830 0.010702 -0.003013 -0.000946
3.29504 10.76057 11.00535 -0.003487 -0.012349 -0.008322
3.62181 12.14238 12.09247 -0.005295 0.010086 0.008911
3.88730 12.31194 10.33127 0.001706 0.009666 -0.008419
5.57903 9.00964 9.78536 -0.002440 -0.004128 -0.010098
7.65191 10.27955 11.07582 0.011381 -0.007233 -0.011892
5.30767 11.20225 11.40717 -0.011259 0.005960 -0.007019
-----------------------------------------------------------------------------------
total drift: -0.007914 -0.031982 -0.004819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5515405157 eV
energy without entropy= -116.5638106651 energy(sigma->0) = -116.55563057
d Force = 0.1144538E-03[ 0.815E-04, 0.147E-03] d Energy = 0.1124114E-03 0.204E-05
d Force =-0.4569813E+00[-0.456E+00,-0.458E+00] d Ewald =-0.4569813E+00-0.743E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000112 1 .order -0.000114 -0.000147 -0.000081
(g-gl).g = 0.527E-03 g.g = 0.554E-03 gl.gl = 0.451E-03
g(Force) = 0.554E-03 g(Stress)= 0.000E+00 ortho =-0.413E-05
gamma = 1.16709
trial = 0.26837
opt step = 0.59997 (harmonic = 0.59997) maximal distance =0.00421674
next E = -116.551593 (d E = -0.00016)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 293( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5804776E-05 (-0.4736990E-02)
number of electron 53.9999989 magnetization 0.0000000
augmentation part 2.4828023 magnetization 0.0000002
free energy = -0.116551533711E+03 energy without entropy= -0.116563822994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 293( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5140892E-04 (-0.8721833E-04)
number of electron 53.9999989 magnetization 0.0000000
augmentation part 2.4828361 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
1.2641
free energy = -0.116551585120E+03 energy without entropy= -0.116563869188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 293( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1905782E-05 (-0.3430319E-05)
number of electron 53.9999989 magnetization 0.0000000
augmentation part 2.4828361 magnetization 0.0000001
free energy = -0.116551587026E+03 energy without entropy= -0.116563873009E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4251 3 -58.8402 4 -59.5777 5 -59.5375
6 -59.5301 7 -41.9000 8 -42.0533 9 -42.0158 10 -41.8438
11 -41.8628 12 -41.8616 13 -41.8052 14 -41.7950 15 -41.7998
16 -41.8076 17 -41.8075 18 -41.7835 19 -80.3323 20 -80.2520
21 -80.2586
E-fermi : -6.0894 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 -25.4709 1.00000
2 -24.8095 1.00000
3 -24.7768 1.00000
4 -18.7845 1.00000
5 -17.1323 1.00000
6 -16.7065 1.00000
7 -16.4235 1.00000
8 -14.1616 1.00000
9 -12.9175 1.00000
10 -11.8474 1.00000
11 -11.5837 1.00000
12 -11.3825 1.00000
13 -10.8783 1.00000
14 -10.8395 1.00000
15 -10.6789 1.00000
16 -10.4811 1.00000
17 -10.4250 1.00000
18 -10.2236 1.00000
19 -9.6647 1.00000
20 -8.3071 1.00000
21 -7.7575 1.00000
22 -7.5565 1.00000
23 -6.8976 1.00000
24 -6.8078 1.00000
25 -6.6771 1.00013
26 -6.6098 1.00073
27 -6.2570 0.99914
28 -1.6149 -0.00000
29 -0.5431 0.00000
30 -0.1765 0.00000
31 -0.1563 0.00000
32 0.0465 0.00000
33 0.1013 0.00000
34 0.1079 0.00000
35 0.2341 0.00000
36 0.2961 0.00000
37 0.3014 0.00000
38 0.3719 0.00000
39 0.4574 0.00000
40 0.4585 0.00000
41 0.4667 0.00000
42 0.4783 0.00000
43 0.5034 0.00000
44 0.5179 0.00000
45 0.5532 0.00000
46 0.5955 0.00000
47 0.6539 0.00000
48 0.6750 0.00000
49 0.6872 0.00000
50 0.7067 0.00000
51 0.7530 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 -25.4709 1.00000
2 -24.8095 1.00000
3 -24.7768 1.00000
4 -18.7845 1.00000
5 -17.1323 1.00000
6 -16.7065 1.00000
7 -16.4235 1.00000
8 -14.1616 1.00000
9 -12.9175 1.00000
10 -11.8474 1.00000
11 -11.5837 1.00000
12 -11.3825 1.00000
13 -10.8783 1.00000
14 -10.8395 1.00000
15 -10.6789 1.00000
16 -10.4811 1.00000
17 -10.4250 1.00000
18 -10.2236 1.00000
19 -9.6647 1.00000
20 -8.3071 1.00000
21 -7.7575 1.00000
22 -7.5565 1.00000
23 -6.8976 1.00000
24 -6.8078 1.00000
25 -6.6771 1.00013
26 -6.6098 1.00073
27 -6.2570 0.99914
28 -1.6149 -0.00000
29 -0.5431 0.00000
30 -0.1765 0.00000
31 -0.1563 0.00000
32 0.0465 0.00000
33 0.1013 0.00000
34 0.1079 0.00000
35 0.2341 0.00000
36 0.2961 0.00000
37 0.3014 0.00000
38 0.3719 0.00000
39 0.4574 0.00000
40 0.4585 0.00000
41 0.4667 0.00000
42 0.4783 0.00000
43 0.5034 0.00000
44 0.5178 0.00000
45 0.5532 0.00000
46 0.5955 0.00000
47 0.6539 0.00000
48 0.6750 0.00000
49 0.6871 0.00000
50 0.7067 0.00000
51 0.7529 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
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.001 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.001 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.565 -5.960 -0.688 1.227 -0.097 0.295 -0.518 0.043
-5.960 3.260 0.499 -0.904 0.070 -0.199 0.351 -0.029
-0.688 0.499 5.238 0.595 0.008 -1.643 -0.305 -0.006
1.227 -0.904 0.595 5.376 0.227 -0.305 -1.677 -0.113
-0.097 0.070 0.008 0.227 5.540 -0.006 -0.112 -1.784
0.295 -0.199 -1.643 -0.305 -0.006 0.539 0.133 0.002
-0.518 0.351 -0.305 -1.677 -0.112 0.133 0.545 0.048
0.043 -0.029 -0.006 -0.113 -1.784 0.002 0.048 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 1116.94184 2191.53873 1320.03727 -76.65250 -224.87173 -229.03452
Hartree 1699.39123 2776.51650 2070.03993 -75.46738 -196.16922 -194.41319
E(xc) -215.77953 -215.43471 -215.62137 0.19901 -0.02519 0.03658
Local -3376.20892 -5534.90389 -3963.77158 150.26030 423.23946 422.61553
n-local -88.53193 -93.44325 -95.37843 -2.63442 -1.57794 -1.80120
augment 13.76721 15.21151 15.63740 0.69995 0.21537 0.38818
Kinetic 846.47081 856.52563 864.95029 3.56910 -0.87258 2.18270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0051397 -3.0453328 -3.1623459 -0.0259345 -0.0618314 -0.0259100
in kB -0.4012306 -0.4065969 -0.4222199 -0.0034626 -0.0082554 -0.0034594
external PRESSURE = -0.4100158 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.737E+01 -.352E+02 0.521E+02 0.739E+01 0.359E+02 -.543E+02 -.123E-01 -.727E+00 0.212E+01 -.460E-03 -.510E-03 -.247E-02
0.200E+02 -.367E+01 0.142E+03 -.207E+02 0.133E+01 -.140E+03 0.650E+00 0.235E+01 -.219E+01 0.504E-02 -.555E-02 -.501E-03
-.642E+02 -.183E+03 0.907E+02 0.644E+02 0.184E+03 -.908E+02 -.154E+00 -.420E+00 0.157E+00 0.353E-02 -.156E-02 -.689E-03
0.775E+02 0.215E+03 -.788E+02 -.790E+02 -.220E+03 0.827E+02 0.153E+01 0.501E+01 -.392E+01 -.390E-02 0.618E-02 -.905E-02
-.230E+03 0.756E+02 0.256E+02 0.236E+03 -.781E+02 -.279E+02 -.567E+01 0.254E+01 0.237E+01 0.249E-02 0.540E-02 0.400E-02
0.220E+03 -.993E+02 -.347E+02 -.226E+03 0.101E+03 0.339E+02 0.623E+01 -.214E+01 0.763E+00 0.119E-02 -.543E-02 0.135E-02
0.201E+02 0.187E+02 0.805E+02 -.218E+02 -.212E+02 -.852E+02 0.173E+01 0.243E+01 0.474E+01 0.126E-02 -.722E-03 0.169E-03
-.116E+02 -.493E+02 0.629E+02 0.120E+02 0.522E+02 -.679E+02 -.440E+00 -.282E+01 0.491E+01 0.278E-03 -.117E-03 -.117E-03
-.310E+02 -.618E+02 -.303E+02 0.329E+02 0.646E+02 0.349E+02 -.187E+01 -.275E+01 -.463E+01 0.321E-03 -.303E-03 -.390E-03
-.404E+02 0.697E+02 -.238E+02 0.449E+02 -.727E+02 0.250E+02 -.455E+01 0.295E+01 -.126E+01 -.174E-03 0.352E-03 -.205E-02
0.413E+02 0.184E+02 -.685E+02 -.435E+02 -.166E+02 0.733E+02 0.223E+01 -.185E+01 -.478E+01 -.541E-03 0.135E-02 -.787E-03
0.536E+02 0.669E+02 0.220E+02 -.574E+02 -.703E+02 -.246E+02 0.371E+01 0.343E+01 0.252E+01 -.120E-02 0.195E-02 -.136E-02
-.333E+02 0.760E+02 0.763E+01 0.328E+02 -.815E+02 -.820E+01 0.474E+00 0.550E+01 0.560E+00 0.118E-02 0.406E-03 0.197E-02
-.549E+02 -.134E+02 0.601E+02 0.561E+02 0.156E+02 -.650E+02 -.124E+01 -.219E+01 0.497E+01 -.246E-03 0.122E-03 0.265E-04
-.795E+02 -.370E+01 -.401E+02 0.838E+02 0.476E+01 0.436E+02 -.430E+01 -.107E+01 -.353E+01 -.189E-03 0.201E-02 -.374E-03
0.769E+02 0.329E+02 0.201E+01 -.803E+02 -.372E+02 -.294E+01 0.340E+01 0.431E+01 0.921E+00 0.335E-03 -.130E-02 0.107E-02
0.473E+02 -.439E+02 -.606E+02 -.491E+02 0.466E+02 0.653E+02 0.176E+01 -.269E+01 -.467E+01 0.642E-03 -.515E-03 0.393E-03
0.408E+02 -.585E+02 0.418E+02 -.412E+02 0.621E+02 -.461E+02 0.404E+00 -.352E+01 0.430E+01 0.138E-04 -.171E-02 -.970E-03
0.873E+02 0.146E+03 0.207E+03 -.917E+02 -.146E+03 -.242E+03 0.444E+01 -.532E+00 0.343E+02 -.809E-02 0.177E-01 -.274E-01
-.150E+03 -.442E+02 -.204E+03 0.147E+03 0.569E+02 0.237E+03 0.333E+01 -.127E+02 -.326E+02 -.765E-03 0.956E-02 0.121E-02
0.255E+02 -.114E+03 -.229E+03 -.688E+01 0.118E+03 0.259E+03 -.186E+02 -.415E+01 -.298E+02 0.181E-01 -.883E-02 0.414E-02
-----------------------------------------------------------------------------------------------
0.694E+01 0.895E+01 0.247E+02 -.142E-13 0.568E-13 -.568E-13 -.697E+01 -.900E+01 -.247E+02 0.188E-01 0.185E-01 -.318E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22876 10.45240 10.26453 0.013159 -0.001653 0.015761
6.39118 11.40772 8.67648 -0.000472 -0.000925 0.018159
6.90284 12.64605 8.60795 0.005819 -0.001742 0.016103
5.27016 7.94534 10.68678 -0.002363 -0.033750 0.030256
8.82930 9.70555 10.51317 -0.013463 0.011881 0.003764
3.96278 11.62076 11.18721 -0.006871 0.020857 0.000645
6.05307 10.93587 7.74687 -0.012611 -0.007705 -0.011739
6.98890 13.19056 7.66321 0.002538 0.012356 -0.024670
7.26243 13.17481 9.49639 -0.002681 -0.001017 0.008564
6.17500 7.36426 10.93312 -0.008742 0.004805 0.001737
4.82892 8.31929 11.62629 -0.003605 -0.009471 -0.002062
4.54694 7.27829 10.19504 0.005414 0.007987 -0.000955
8.72734 8.61250 10.40163 0.002820 -0.001134 -0.007140
9.06679 10.14080 9.52671 -0.001450 0.002414 0.011009
9.66384 9.91239 11.19870 0.003780 -0.005733 -0.006603
3.29556 10.76181 11.00316 -0.008744 -0.015812 -0.008732
3.62124 12.14192 12.09268 -0.003654 0.007455 0.007217
3.88821 12.31427 10.33197 0.001328 0.004270 -0.002633
5.57967 9.00895 9.78662 0.000435 0.015713 -0.034745
7.65179 10.27913 11.07562 0.010650 -0.004117 -0.010222
5.30707 11.20267 11.40685 0.018713 -0.004679 -0.003715
-----------------------------------------------------------------------------------
total drift: -0.009223 -0.030243 -0.006719
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5515870257 eV
energy without entropy= -116.5638730092 energy(sigma->0) = -116.55568235
d Force = 0.4621478E-04[-0.825E-05, 0.101E-03] d Energy = 0.4650998E-04-0.295E-06
d Force =-0.5623269E+00[-0.561E+00,-0.564E+00] d Ewald =-0.5623267E+00-0.145E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 294( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8721987E-04 (-0.2213913E-02)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4829136 magnetization -0.0000005
free energy = -0.116551672340E+03 energy without entropy= -0.116563976331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 294( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1481891E-04 (-0.3418550E-04)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4828711 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
1.3471
free energy = -0.116551687159E+03 energy without entropy= -0.116563988814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 294( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2627782E-05 (-0.2088166E-05)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4828711 magnetization 0.0000001
free energy = -0.116551689786E+03 energy without entropy= -0.116563989309E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4249 3 -58.8409 4 -59.5775 5 -59.5380
6 -59.5311 7 -41.8968 8 -42.0477 9 -42.0159 10 -41.8456
11 -41.8639 12 -41.8623 13 -41.8038 14 -41.7949 15 -41.7978
16 -41.8035 17 -41.8069 18 -41.7815 19 -80.3324 20 -80.2538
21 -80.2598
E-fermi : -6.0903 XC(G=0): -0.2570 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4721 1.00000
2 -24.8084 1.00000
3 -24.7811 1.00000
4 -18.7851 1.00000
5 -17.1326 1.00000
6 -16.7071 1.00000
7 -16.4230 1.00000
8 -14.1595 1.00000
9 -12.9179 1.00000
10 -11.8464 1.00000
11 -11.5857 1.00000
12 -11.3823 1.00000
13 -10.8785 1.00000
14 -10.8392 1.00000
15 -10.6796 1.00000
16 -10.4812 1.00000
17 -10.4251 1.00000
18 -10.2260 1.00000
19 -9.6646 1.00000
20 -8.3059 1.00000
21 -7.7582 1.00000
22 -7.5569 1.00000
23 -6.8984 1.00000
24 -6.8078 1.00000
25 -6.6780 1.00013
26 -6.6096 1.00074
27 -6.2579 0.99912
28 -1.6136 -0.00000
29 -0.5421 0.00000
30 -0.1737 0.00000
31 -0.1551 0.00000
32 0.0476 0.00000
33 0.1026 0.00000
34 0.1074 0.00000
35 0.2354 0.00000
36 0.2936 0.00000
37 0.3025 0.00000
38 0.3742 0.00000
39 0.4580 0.00000
40 0.4583 0.00000
41 0.4672 0.00000
42 0.4781 0.00000
43 0.5045 0.00000
44 0.5180 0.00000
45 0.5508 0.00000
46 0.5941 0.00000
47 0.6546 0.00000
48 0.6767 0.00000
49 0.6861 0.00000
50 0.7049 0.00000
51 0.7503 0.00000
52 0.7942 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4721 1.00000
2 -24.8084 1.00000
3 -24.7811 1.00000
4 -18.7851 1.00000
5 -17.1326 1.00000
6 -16.7070 1.00000
7 -16.4230 1.00000
8 -14.1595 1.00000
9 -12.9179 1.00000
10 -11.8464 1.00000
11 -11.5857 1.00000
12 -11.3823 1.00000
13 -10.8785 1.00000
14 -10.8392 1.00000
15 -10.6796 1.00000
16 -10.4812 1.00000
17 -10.4251 1.00000
18 -10.2260 1.00000
19 -9.6646 1.00000
20 -8.3059 1.00000
21 -7.7582 1.00000
22 -7.5569 1.00000
23 -6.8984 1.00000
24 -6.8078 1.00000
25 -6.6780 1.00013
26 -6.6096 1.00074
27 -6.2579 0.99912
28 -1.6136 -0.00000
29 -0.5421 0.00000
30 -0.1737 0.00000
31 -0.1551 0.00000
32 0.0476 0.00000
33 0.1026 0.00000
34 0.1074 0.00000
35 0.2354 0.00000
36 0.2936 0.00000
37 0.3025 0.00000
38 0.3742 0.00000
39 0.4580 0.00000
40 0.4583 0.00000
41 0.4672 0.00000
42 0.4781 0.00000
43 0.5045 0.00000
44 0.5180 0.00000
45 0.5509 0.00000
46 0.5941 0.00000
47 0.6546 0.00000
48 0.6767 0.00000
49 0.6861 0.00000
50 0.7049 0.00000
51 0.7503 0.00000
52 0.7942 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 0.004 -0.000 15.164 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 0.004 -0.000 15.164 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.569 -5.963 -0.687 1.229 -0.096 0.295 -0.519 0.042
-5.963 3.261 0.499 -0.905 0.069 -0.199 0.351 -0.029
-0.687 0.499 5.240 0.595 0.006 -1.644 -0.305 -0.005
1.229 -0.905 0.595 5.376 0.227 -0.305 -1.677 -0.113
-0.096 0.069 0.006 0.227 5.544 -0.005 -0.113 -1.785
0.295 -0.199 -1.644 -0.305 -0.005 0.540 0.133 0.002
-0.519 0.351 -0.305 -1.677 -0.113 0.133 0.545 0.048
0.042 -0.029 -0.005 -0.113 -1.785 0.002 0.048 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 1117.01145 2191.98896 1319.70274 -77.25059 -224.97249 -229.17575
Hartree 1699.30648 2776.94634 2069.88947 -75.80607 -196.31697 -194.49115
E(xc) -215.77765 -215.43326 -215.61992 0.19864 -0.02486 0.03635
Local -3376.16619 -5535.78719 -3963.31632 151.15794 423.50448 422.81840
n-local -88.52856 -93.43056 -95.37411 -2.63982 -1.58006 -1.79800
augment 13.76883 15.21163 15.63962 0.70207 0.21545 0.38861
Kinetic 846.46079 856.50485 864.95239 3.59940 -0.87926 2.18639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9807004 -3.0550807 -3.1819866 -0.0384393 -0.0537121 -0.0351543
in kB -0.3979675 -0.4078984 -0.4248422 -0.0051322 -0.0071714 -0.0046936
external PRESSURE = -0.4102361 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.733E+01 -.352E+02 0.521E+02 0.734E+01 0.359E+02 -.542E+02 -.148E-01 -.729E+00 0.212E+01 0.828E-03 0.907E-03 0.124E-02
0.202E+02 -.368E+01 0.142E+03 -.208E+02 0.132E+01 -.140E+03 0.653E+00 0.234E+01 -.220E+01 0.255E-02 -.343E-02 -.194E-02
-.643E+02 -.183E+03 0.908E+02 0.645E+02 0.184E+03 -.909E+02 -.154E+00 -.410E+00 0.149E+00 0.151E-02 -.609E-03 -.216E-02
0.775E+02 0.215E+03 -.788E+02 -.790E+02 -.220E+03 0.827E+02 0.152E+01 0.502E+01 -.393E+01 -.261E-02 0.357E-02 -.369E-02
-.230E+03 0.757E+02 0.256E+02 0.236E+03 -.782E+02 -.280E+02 -.567E+01 0.254E+01 0.238E+01 0.652E-03 0.327E-02 0.432E-02
0.220E+03 -.994E+02 -.347E+02 -.226E+03 0.102E+03 0.340E+02 0.623E+01 -.215E+01 0.761E+00 0.829E-03 -.471E-02 0.178E-02
0.201E+02 0.187E+02 0.805E+02 -.218E+02 -.211E+02 -.852E+02 0.173E+01 0.243E+01 0.473E+01 0.103E-02 0.215E-04 0.389E-03
-.116E+02 -.493E+02 0.629E+02 0.120E+02 0.521E+02 -.678E+02 -.441E+00 -.281E+01 0.490E+01 0.366E-04 -.255E-03 0.251E-03
-.310E+02 -.618E+02 -.302E+02 0.329E+02 0.646E+02 0.349E+02 -.187E+01 -.275E+01 -.463E+01 0.265E-03 -.121E-04 0.113E-03
-.404E+02 0.697E+02 -.238E+02 0.449E+02 -.727E+02 0.251E+02 -.455E+01 0.295E+01 -.126E+01 0.773E-04 -.860E-04 -.913E-03
0.413E+02 0.184E+02 -.685E+02 -.436E+02 -.166E+02 0.733E+02 0.224E+01 -.185E+01 -.477E+01 -.335E-03 0.914E-03 -.310E-04
0.536E+02 0.669E+02 0.221E+02 -.573E+02 -.703E+02 -.246E+02 0.371E+01 0.343E+01 0.252E+01 -.102E-02 0.825E-03 -.572E-03
-.333E+02 0.760E+02 0.776E+01 0.328E+02 -.815E+02 -.833E+01 0.475E+00 0.550E+01 0.570E+00 0.590E-03 0.314E-03 0.171E-02
-.549E+02 -.135E+02 0.600E+02 0.562E+02 0.157E+02 -.650E+02 -.125E+01 -.220E+01 0.496E+01 -.198E-03 0.133E-03 0.743E-04
-.795E+02 -.358E+01 -.401E+02 0.838E+02 0.463E+01 0.437E+02 -.429E+01 -.106E+01 -.353E+01 -.397E-03 0.145E-02 0.548E-04
0.769E+02 0.329E+02 0.210E+01 -.803E+02 -.372E+02 -.304E+01 0.339E+01 0.430E+01 0.927E+00 0.479E-03 -.440E-03 0.108E-02
0.473E+02 -.439E+02 -.606E+02 -.491E+02 0.465E+02 0.653E+02 0.176E+01 -.268E+01 -.467E+01 0.515E-03 -.529E-03 0.183E-03
0.408E+02 -.586E+02 0.418E+02 -.412E+02 0.621E+02 -.461E+02 0.401E+00 -.352E+01 0.430E+01 -.687E-04 -.124E-02 -.405E-03
0.873E+02 0.146E+03 0.207E+03 -.918E+02 -.146E+03 -.241E+03 0.445E+01 -.508E+00 0.342E+02 -.453E-02 0.557E-02 -.276E-02
-.150E+03 -.443E+02 -.204E+03 0.147E+03 0.569E+02 0.237E+03 0.333E+01 -.127E+02 -.326E+02 -.396E-02 0.834E-02 0.786E-02
0.255E+02 -.114E+03 -.229E+03 -.691E+01 0.118E+03 0.259E+03 -.186E+02 -.414E+01 -.297E+02 0.582E-02 -.300E-02 0.559E-02
-----------------------------------------------------------------------------------------------
0.694E+01 0.893E+01 0.247E+02 -.284E-13 -.568E-13 -.568E-13 -.696E+01 -.897E+01 -.247E+02 0.205E-02 0.110E-01 0.122E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22884 10.45236 10.26485 0.005056 -0.003921 0.007887
6.39051 11.40791 8.67691 -0.005521 -0.017035 0.006856
6.90264 12.64579 8.60832 0.011923 0.021892 -0.001024
5.27074 7.94473 10.68754 -0.004407 -0.019170 0.017669
8.82871 9.70528 10.51272 0.005753 0.005729 0.004643
3.96301 11.62156 11.18707 -0.017978 0.011525 -0.005739
6.05214 10.93602 7.74695 -0.008827 -0.002949 -0.001457
6.98898 13.19055 7.66296 0.000454 0.002442 -0.006314
7.26231 13.17477 9.49668 -0.002610 -0.002790 0.006379
6.17577 7.36457 10.93452 -0.006068 0.002450 0.002494
4.82862 8.31923 11.62630 -0.004236 -0.010909 0.000871
4.54809 7.27751 10.19519 0.007060 0.007183 0.000822
8.72628 8.61236 10.39926 0.002213 0.001417 -0.006983
9.06723 10.14192 9.52718 -0.001587 0.002804 0.008818
9.66355 9.91028 11.19888 -0.002732 -0.007171 -0.010803
3.29579 10.76242 11.00148 -0.004248 -0.005610 -0.006308
3.62078 12.14172 12.09295 -0.001526 0.006073 0.006220
3.88887 12.31597 10.33242 0.001437 0.003383 -0.000759
5.58012 9.00872 9.78695 -0.001227 0.006309 -0.025933
7.65187 10.27877 11.07531 0.004620 0.001585 -0.001798
5.30696 11.20288 11.40657 0.022452 -0.003237 0.004462
-----------------------------------------------------------------------------------
total drift: -0.010746 -0.032799 -0.005549
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5516897865 eV
energy without entropy= -116.5639893094 energy(sigma->0) = -116.55578963
d Force = 0.9899203E-04[ 0.690E-04, 0.129E-03] d Energy = 0.1027608E-03-0.377E-05
d Force =-0.1853211E+00[-0.185E+00,-0.186E+00] d Ewald =-0.1853211E+00-0.222E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000103 1 .order -0.000099 -0.000129 -0.000069
(g-gl).g = 0.385E-03 g.g = 0.403E-03 gl.gl = 0.554E-03
g(Force) = 0.403E-03 g(Stress)= 0.000E+00 ortho =-0.249E-04
gamma = 0.69501
trial = 0.33469
opt step = 0.72007 (harmonic = 0.72007) maximal distance =0.00366568
next E = -116.551726 (d E = -0.00014)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 295( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1483424E-04 (-0.2946213E-02)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4829748 magnetization 0.0000002
free energy = -0.116551701993E+03 energy without entropy= -0.116564020283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 295( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2392666E-04 (-0.4790464E-04)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4829161 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
1.2584
free energy = -0.116551725920E+03 energy without entropy= -0.116564043660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 295( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7933413E-06 (-0.2206769E-05)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4829161 magnetization -0.0000005
free energy = -0.116551726713E+03 energy without entropy= -0.116564044309E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4244 3 -58.8410 4 -59.5778 5 -59.5386
6 -59.5322 7 -41.8927 8 -42.0406 9 -42.0154 10 -41.8492
11 -41.8660 12 -41.8632 13 -41.8025 14 -41.7944 15 -41.7942
16 -41.7990 17 -41.8070 18 -41.7804 19 -80.3302 20 -80.2577
21 -80.2606
E-fermi : -6.0912 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 -25.4735 1.00000
2 -24.8067 1.00000
3 -24.7860 1.00000
4 -18.7852 1.00000
5 -17.1330 1.00000
6 -16.7075 1.00000
7 -16.4225 1.00000
8 -14.1565 1.00000
9 -12.9181 1.00000
10 -11.8450 1.00000
11 -11.5880 1.00000
12 -11.3818 1.00000
13 -10.8789 1.00000
14 -10.8384 1.00000
15 -10.6802 1.00000
16 -10.4812 1.00000
17 -10.4255 1.00000
18 -10.2288 1.00000
19 -9.6638 1.00000
20 -8.3040 1.00000
21 -7.7585 1.00000
22 -7.5570 1.00000
23 -6.8989 1.00000
24 -6.8074 1.00000
25 -6.6789 1.00013
26 -6.6091 1.00077
27 -6.2588 0.99910
28 -1.6114 -0.00000
29 -0.5423 0.00000
30 -0.1725 0.00000
31 -0.1561 0.00000
32 0.0482 0.00000
33 0.1030 0.00000
34 0.1055 0.00000
35 0.2359 0.00000
36 0.2909 0.00000
37 0.3038 0.00000
38 0.3742 0.00000
39 0.4555 0.00000
40 0.4578 0.00000
41 0.4665 0.00000
42 0.4779 0.00000
43 0.5049 0.00000
44 0.5183 0.00000
45 0.5493 0.00000
46 0.5927 0.00000
47 0.6547 0.00000
48 0.6758 0.00000
49 0.6854 0.00000
50 0.7023 0.00000
51 0.7496 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 -25.4735 1.00000
2 -24.8067 1.00000
3 -24.7860 1.00000
4 -18.7852 1.00000
5 -17.1330 1.00000
6 -16.7075 1.00000
7 -16.4225 1.00000
8 -14.1565 1.00000
9 -12.9181 1.00000
10 -11.8450 1.00000
11 -11.5880 1.00000
12 -11.3818 1.00000
13 -10.8789 1.00000
14 -10.8384 1.00000
15 -10.6802 1.00000
16 -10.4812 1.00000
17 -10.4255 1.00000
18 -10.2288 1.00000
19 -9.6638 1.00000
20 -8.3040 1.00000
21 -7.7585 1.00000
22 -7.5570 1.00000
23 -6.8989 1.00000
24 -6.8074 1.00000
25 -6.6789 1.00013
26 -6.6091 1.00077
27 -6.2588 0.99910
28 -1.6114 -0.00000
29 -0.5423 0.00000
30 -0.1725 0.00000
31 -0.1561 0.00000
32 0.0482 0.00000
33 0.1030 0.00000
34 0.1055 0.00000
35 0.2359 0.00000
36 0.2909 0.00000
37 0.3038 0.00000
38 0.3742 0.00000
39 0.4555 0.00000
40 0.4578 0.00000
41 0.4665 0.00000
42 0.4779 0.00000
43 0.5049 0.00000
44 0.5183 0.00000
45 0.5493 0.00000
46 0.5927 0.00000
47 0.6547 0.00000
48 0.6759 0.00000
49 0.6854 0.00000
50 0.7023 0.00000
51 0.7497 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
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 0.004 -0.000 15.164 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 0.004 -0.000 15.164 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.575 -5.966 -0.686 1.231 -0.093 0.294 -0.520 0.041
-5.966 3.264 0.498 -0.906 0.067 -0.198 0.352 -0.028
-0.686 0.498 5.242 0.596 0.003 -1.645 -0.305 -0.004
1.231 -0.906 0.596 5.376 0.228 -0.305 -1.677 -0.113
-0.093 0.067 0.003 0.228 5.549 -0.004 -0.113 -1.787
0.294 -0.198 -1.645 -0.305 -0.004 0.540 0.133 0.001
-0.520 0.352 -0.305 -1.677 -0.113 0.133 0.545 0.048
0.041 -0.028 -0.004 -0.113 -1.787 0.001 0.048 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 1117.09063 2192.50691 1319.31731 -77.93900 -225.08838 -229.33858
Hartree 1699.20315 2777.43869 2069.70795 -76.20177 -196.49055 -194.58125
E(xc) -215.77551 -215.43160 -215.61833 0.19820 -0.02447 0.03608
Local -3376.11150 -5536.80412 -3962.78542 152.19649 423.81453 423.05148
n-local -88.52103 -93.41449 -95.36576 -2.64454 -1.58316 -1.79358
augment 13.77037 15.21159 15.64214 0.70448 0.21559 0.38912
Kinetic 846.44565 856.47814 864.95526 3.63493 -0.88609 2.19108
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9540923 -3.0707334 -3.2027007 -0.0512188 -0.0425323 -0.0456588
in kB -0.3944150 -0.4099883 -0.4276079 -0.0068385 -0.0056787 -0.0060961
external PRESSURE = -0.4106704 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.728E+01 -.351E+02 0.520E+02 0.729E+01 0.359E+02 -.541E+02 -.181E-01 -.730E+00 0.212E+01 0.258E-03 0.103E-02 0.222E-02
0.203E+02 -.368E+01 0.142E+03 -.210E+02 0.131E+01 -.140E+03 0.657E+00 0.234E+01 -.221E+01 0.346E-02 -.417E-02 -.182E-02
-.644E+02 -.183E+03 0.908E+02 0.646E+02 0.184E+03 -.910E+02 -.153E+00 -.398E+00 0.141E+00 0.208E-02 -.411E-03 -.219E-02
0.774E+02 0.215E+03 -.788E+02 -.789E+02 -.220E+03 0.827E+02 0.152E+01 0.503E+01 -.393E+01 -.356E-02 0.308E-02 -.310E-02
-.231E+03 0.757E+02 0.257E+02 0.236E+03 -.783E+02 -.281E+02 -.566E+01 0.254E+01 0.239E+01 0.188E-02 0.333E-02 0.522E-02
0.220E+03 -.995E+02 -.347E+02 -.226E+03 0.102E+03 0.340E+02 0.623E+01 -.216E+01 0.758E+00 0.760E-03 -.571E-02 0.273E-02
0.201E+02 0.187E+02 0.805E+02 -.218E+02 -.211E+02 -.852E+02 0.173E+01 0.242E+01 0.473E+01 0.125E-02 -.871E-05 0.415E-03
-.116E+02 -.493E+02 0.629E+02 0.121E+02 0.521E+02 -.678E+02 -.441E+00 -.280E+01 0.489E+01 0.563E-04 -.225E-03 0.309E-03
-.310E+02 -.618E+02 -.302E+02 0.329E+02 0.646E+02 0.349E+02 -.187E+01 -.275E+01 -.462E+01 0.326E-03 0.414E-04 0.236E-03
-.404E+02 0.697E+02 -.239E+02 0.450E+02 -.726E+02 0.251E+02 -.455E+01 0.295E+01 -.127E+01 -.529E-04 -.264E-03 -.890E-03
0.414E+02 0.184E+02 -.685E+02 -.436E+02 -.165E+02 0.732E+02 0.225E+01 -.186E+01 -.477E+01 -.479E-03 0.894E-03 0.131E-03
0.536E+02 0.669E+02 0.221E+02 -.573E+02 -.703E+02 -.246E+02 0.371E+01 0.343E+01 0.253E+01 -.126E-02 0.828E-03 -.405E-03
-.333E+02 0.760E+02 0.790E+01 0.328E+02 -.815E+02 -.849E+01 0.477E+00 0.550E+01 0.581E+00 0.730E-03 0.183E-03 0.215E-02
-.550E+02 -.136E+02 0.600E+02 0.562E+02 0.158E+02 -.649E+02 -.125E+01 -.220E+01 0.496E+01 -.932E-04 0.130E-03 0.132E-03
-.795E+02 -.345E+01 -.402E+02 0.838E+02 0.449E+01 0.437E+02 -.429E+01 -.104E+01 -.353E+01 -.360E-03 0.169E-02 0.159E-03
0.769E+02 0.329E+02 0.220E+01 -.803E+02 -.371E+02 -.314E+01 0.339E+01 0.429E+01 0.935E+00 0.480E-03 -.571E-03 0.146E-02
0.474E+02 -.438E+02 -.606E+02 -.491E+02 0.465E+02 0.653E+02 0.177E+01 -.268E+01 -.467E+01 0.562E-03 -.675E-03 0.313E-03
0.407E+02 -.587E+02 0.417E+02 -.411E+02 0.622E+02 -.460E+02 0.399E+00 -.353E+01 0.429E+01 -.182E-03 -.144E-02 -.360E-03
0.874E+02 0.146E+03 0.207E+03 -.918E+02 -.146E+03 -.241E+03 0.445E+01 -.483E+00 0.342E+02 -.593E-02 0.632E-02 -.234E-02
-.150E+03 -.443E+02 -.204E+03 0.147E+03 0.570E+02 0.237E+03 0.333E+01 -.127E+02 -.326E+02 -.539E-02 0.969E-02 0.102E-01
0.256E+02 -.114E+03 -.229E+03 -.696E+01 0.118E+03 0.259E+03 -.186E+02 -.413E+01 -.297E+02 0.680E-02 -.379E-02 0.801E-02
-----------------------------------------------------------------------------------------------
0.693E+01 0.890E+01 0.247E+02 0.142E-13 0.142E-13 0.568E-13 -.694E+01 -.894E+01 -.248E+02 0.135E-02 0.994E-02 0.226E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22893 10.45232 10.26522 -0.004730 -0.006922 -0.002076
6.38975 11.40812 8.67741 -0.011387 -0.035788 -0.006703
6.90240 12.64550 8.60874 0.019151 0.048267 -0.021695
5.27140 7.94403 10.68842 -0.007161 -0.000125 0.003440
8.82803 9.70497 10.51220 0.028358 -0.002401 0.005633
3.96326 11.62248 11.18692 -0.029666 0.001699 -0.012999
6.05106 10.93620 7.74704 -0.004334 0.002605 0.011237
6.98908 13.19053 7.66267 -0.001993 -0.009499 0.015518
7.26217 13.17474 9.49702 -0.002438 -0.004824 0.004245
6.17667 7.36493 10.93613 -0.002819 -0.000513 0.003544
4.82827 8.31916 11.62631 -0.005041 -0.012661 0.004281
4.54941 7.27661 10.19535 0.008743 0.006109 0.002905
8.72506 8.61221 10.39654 0.001574 0.004372 -0.006634
9.06773 10.14322 9.52771 -0.001712 0.003241 0.006057
9.66321 9.90784 11.19908 -0.010098 -0.008734 -0.015214
3.29605 10.76312 10.99954 0.001634 0.006801 -0.003316
3.62025 12.14148 12.09326 0.001084 0.003996 0.004609
3.88963 12.31793 10.33293 0.001490 0.001765 0.002134
5.58065 9.00845 9.78732 -0.004745 -0.004459 -0.018505
7.65197 10.27836 11.07496 -0.001908 0.008938 0.009343
5.30682 11.20313 11.40624 0.025997 -0.001867 0.014194
-----------------------------------------------------------------------------------
total drift: -0.011757 -0.031466 -0.006917
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5517267129 eV
energy without entropy= -116.5640443086 energy(sigma->0) = -116.55583258
d Force = 0.3698335E-04[-0.551E-05, 0.795E-04] d Energy = 0.3692646E-04 0.569E-07
d Force =-0.2117026E+00[-0.211E+00,-0.213E+00] d Ewald =-0.2117025E+00-0.367E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 296( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6803545E-04 (-0.2270602E-02)
number of electron 53.9999993 magnetization 0.0000001
augmentation part 2.4828231 magnetization -0.0000000
free energy = -0.116551793955E+03 energy without entropy= -0.116564104841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 296( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1385363E-04 (-0.3625195E-04)
number of electron 53.9999993 magnetization 0.0000001
augmentation part 2.4825600 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
1.3227
free energy = -0.116551807809E+03 energy without entropy= -0.116564118300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 296( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1827965E-05 (-0.2765586E-05)
number of electron 53.9999993 magnetization 0.0000001
augmentation part 2.4825600 magnetization 0.0000003
free energy = -0.116551809637E+03 energy without entropy= -0.116564119177E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4250 3 -58.8421 4 -59.5778 5 -59.5380
6 -59.5340 7 -41.8935 8 -42.0440 9 -42.0167 10 -41.8515
11 -41.8690 12 -41.8662 13 -41.8016 14 -41.7946 15 -41.7978
16 -41.8004 17 -41.8072 18 -41.7825 19 -80.3274 20 -80.2583
21 -80.2606
E-fermi : -6.0917 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 -25.4708 1.00000
2 -24.8025 1.00000
3 -24.7841 1.00000
4 -18.7792 1.00000
5 -17.1335 1.00000
6 -16.7087 1.00000
7 -16.4240 1.00000
8 -14.1582 1.00000
9 -12.9168 1.00000
10 -11.8422 1.00000
11 -11.5872 1.00000
12 -11.3814 1.00000
13 -10.8783 1.00000
14 -10.8370 1.00000
15 -10.6806 1.00000
16 -10.4810 1.00000
17 -10.4253 1.00000
18 -10.2295 1.00000
19 -9.6595 1.00000
20 -8.3071 1.00000
21 -7.7606 1.00000
22 -7.5578 1.00000
23 -6.8957 1.00000
24 -6.8088 1.00000
25 -6.6792 1.00013
26 -6.6102 1.00076
27 -6.2592 0.99911
28 -1.6156 -0.00000
29 -0.5432 0.00000
30 -0.1731 0.00000
31 -0.1576 0.00000
32 0.0481 0.00000
33 0.1032 0.00000
34 0.1035 0.00000
35 0.2354 0.00000
36 0.2901 0.00000
37 0.3052 0.00000
38 0.3726 0.00000
39 0.4521 0.00000
40 0.4574 0.00000
41 0.4664 0.00000
42 0.4780 0.00000
43 0.5042 0.00000
44 0.5183 0.00000
45 0.5503 0.00000
46 0.5935 0.00000
47 0.6527 0.00000
48 0.6744 0.00000
49 0.6881 0.00000
50 0.7014 0.00000
51 0.7504 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 -25.4708 1.00000
2 -24.8025 1.00000
3 -24.7841 1.00000
4 -18.7792 1.00000
5 -17.1335 1.00000
6 -16.7087 1.00000
7 -16.4240 1.00000
8 -14.1582 1.00000
9 -12.9168 1.00000
10 -11.8422 1.00000
11 -11.5872 1.00000
12 -11.3814 1.00000
13 -10.8783 1.00000
14 -10.8370 1.00000
15 -10.6806 1.00000
16 -10.4810 1.00000
17 -10.4253 1.00000
18 -10.2295 1.00000
19 -9.6595 1.00000
20 -8.3071 1.00000
21 -7.7606 1.00000
22 -7.5578 1.00000
23 -6.8957 1.00000
24 -6.8088 1.00000
25 -6.6792 1.00013
26 -6.6102 1.00076
27 -6.2592 0.99911
28 -1.6156 -0.00000
29 -0.5432 0.00000
30 -0.1732 0.00000
31 -0.1576 0.00000
32 0.0481 0.00000
33 0.1032 0.00000
34 0.1035 0.00000
35 0.2354 0.00000
36 0.2901 0.00000
37 0.3052 0.00000
38 0.3726 0.00000
39 0.4521 0.00000
40 0.4574 0.00000
41 0.4664 0.00000
42 0.4780 0.00000
43 0.5042 0.00000
44 0.5183 0.00000
45 0.5503 0.00000
46 0.5935 0.00000
47 0.6527 0.00000
48 0.6744 0.00000
49 0.6881 0.00000
50 0.7014 0.00000
51 0.7504 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
19.639 27.407 -0.003 0.008 -0.000 -0.006 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.006 -0.009 8.123 0.004 -0.000 15.164 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.006 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.006 -0.009 8.123 0.004 -0.000 15.164 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.580 -5.970 -0.684 1.232 -0.092 0.293 -0.520 0.041
-5.970 3.265 0.496 -0.907 0.067 -0.198 0.352 -0.028
-0.684 0.496 5.244 0.596 0.000 -1.645 -0.305 -0.003
1.232 -0.907 0.596 5.379 0.228 -0.305 -1.678 -0.113
-0.092 0.067 0.000 0.228 5.552 -0.003 -0.113 -1.788
0.293 -0.198 -1.645 -0.305 -0.003 0.540 0.133 0.001
-0.520 0.352 -0.305 -1.678 -0.113 0.133 0.545 0.048
0.041 -0.028 -0.003 -0.113 -1.788 0.001 0.048 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 1116.77147 2192.54641 1319.29283 -78.42556 -225.10689 -229.27103
Hartree 1698.92511 2777.65330 2069.54553 -76.48547 -196.58637 -194.56000
E(xc) -215.77001 -215.42634 -215.61218 0.19800 -0.02429 0.03613
Local -3375.51670 -5537.12097 -3962.55643 152.92737 423.94650 422.97114
n-local -88.50611 -93.39953 -95.35523 -2.65336 -1.58251 -1.79284
augment 13.77141 15.21163 15.64157 0.70626 0.21543 0.38876
Kinetic 846.42062 856.45092 864.91464 3.66319 -0.88893 2.18454
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9600514 -3.1404218 -3.1851287 -0.0695744 -0.0270521 -0.0433053
in kB -0.3952106 -0.4192927 -0.4252618 -0.0092892 -0.0036119 -0.0057819
external PRESSURE = -0.4132550 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.723E+01 -.351E+02 0.520E+02 0.723E+01 0.358E+02 -.541E+02 -.169E-01 -.736E+00 0.212E+01 -.718E-03 -.180E-03 0.167E-02
0.203E+02 -.387E+01 0.142E+03 -.210E+02 0.153E+01 -.140E+03 0.670E+00 0.236E+01 -.222E+01 0.359E-02 0.184E-02 -.109E-02
-.644E+02 -.183E+03 0.908E+02 0.645E+02 0.184E+03 -.910E+02 -.164E+00 -.420E+00 0.145E+00 -.156E-03 -.269E-02 -.111E-03
0.773E+02 0.215E+03 -.788E+02 -.788E+02 -.220E+03 0.827E+02 0.152E+01 0.503E+01 -.394E+01 -.285E-02 0.222E-02 -.205E-02
-.231E+03 0.758E+02 0.258E+02 0.236E+03 -.783E+02 -.282E+02 -.567E+01 0.254E+01 0.239E+01 0.932E-03 0.172E-02 0.401E-02
0.219E+03 -.995E+02 -.347E+02 -.226E+03 0.102E+03 0.340E+02 0.623E+01 -.216E+01 0.763E+00 -.144E-02 -.395E-02 0.250E-02
0.201E+02 0.187E+02 0.805E+02 -.219E+02 -.211E+02 -.852E+02 0.173E+01 0.242E+01 0.473E+01 0.668E-03 -.704E-04 -.528E-03
-.116E+02 -.493E+02 0.629E+02 0.121E+02 0.520E+02 -.678E+02 -.441E+00 -.280E+01 0.490E+01 0.101E-04 0.408E-03 -.573E-03
-.310E+02 -.618E+02 -.302E+02 0.329E+02 0.646E+02 0.349E+02 -.187E+01 -.275E+01 -.463E+01 0.280E-03 0.393E-03 0.473E-03
-.404E+02 0.696E+02 -.239E+02 0.450E+02 -.726E+02 0.252E+02 -.456E+01 0.294E+01 -.127E+01 -.270E-04 -.477E-03 -.684E-03
0.414E+02 0.183E+02 -.684E+02 -.437E+02 -.165E+02 0.732E+02 0.225E+01 -.186E+01 -.477E+01 -.615E-03 0.728E-03 0.259E-03
0.535E+02 0.669E+02 0.221E+02 -.572E+02 -.704E+02 -.247E+02 0.371E+01 0.344E+01 0.253E+01 -.136E-02 0.366E-03 -.371E-03
-.332E+02 0.760E+02 0.804E+01 0.327E+02 -.815E+02 -.864E+01 0.482E+00 0.550E+01 0.592E+00 0.658E-03 -.191E-03 0.183E-02
-.550E+02 -.137E+02 0.599E+02 0.563E+02 0.159E+02 -.649E+02 -.126E+01 -.221E+01 0.495E+01 0.141E-03 -.493E-04 -.670E-04
-.795E+02 -.334E+01 -.402E+02 0.838E+02 0.437E+01 0.437E+02 -.429E+01 -.104E+01 -.353E+01 0.253E-03 0.141E-02 0.538E-03
0.769E+02 0.328E+02 0.230E+01 -.803E+02 -.371E+02 -.324E+01 0.338E+01 0.430E+01 0.942E+00 -.263E-03 -.725E-03 0.120E-02
0.474E+02 -.437E+02 -.607E+02 -.491E+02 0.464E+02 0.653E+02 0.177E+01 -.267E+01 -.467E+01 -.489E-04 -.368E-03 0.320E-03
0.407E+02 -.587E+02 0.417E+02 -.411E+02 0.622E+02 -.460E+02 0.394E+00 -.353E+01 0.429E+01 -.678E-03 -.892E-03 -.473E-03
0.874E+02 0.146E+03 0.207E+03 -.919E+02 -.146E+03 -.241E+03 0.446E+01 -.453E+00 0.342E+02 -.543E-02 0.590E-02 0.249E-02
-.150E+03 -.443E+02 -.204E+03 0.147E+03 0.570E+02 0.237E+03 0.332E+01 -.127E+02 -.326E+02 -.215E-02 0.421E-02 0.558E-02
0.257E+02 -.114E+03 -.229E+03 -.716E+01 0.118E+03 0.259E+03 -.186E+02 -.414E+01 -.297E+02 -.475E-02 -.286E-02 0.206E-02
-----------------------------------------------------------------------------------------------
0.691E+01 0.889E+01 0.247E+02 -.284E-13 0.426E-13 0.568E-13 -.691E+01 -.893E+01 -.247E+02 -.140E-01 0.675E-02 0.170E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22895 10.45218 10.26552 -0.008852 -0.010259 -0.010189
6.38889 11.40778 8.67775 0.014150 0.020019 -0.012756
6.90247 12.64595 8.60880 -0.006696 -0.011438 -0.013963
5.27188 7.94340 10.68926 -0.002719 0.018590 -0.012465
8.82784 9.70466 10.51181 0.021724 -0.008016 -0.001745
3.96305 11.62333 11.18658 -0.013628 -0.007445 -0.005476
6.05003 10.93640 7.74728 -0.004540 0.000952 0.009924
6.98913 13.19037 7.66264 -0.001414 -0.005373 0.012215
7.26201 13.17463 9.49739 0.000175 -0.002059 0.003722
6.17743 7.36525 10.93762 -0.001134 -0.002025 0.004071
4.82789 8.31890 11.62638 -0.006348 -0.011765 0.007874
4.55073 7.27589 10.19554 0.006194 0.001477 0.002594
8.72399 8.61213 10.39399 0.001865 0.006413 -0.005921
9.06816 10.14443 9.52828 -0.000107 0.004090 0.002732
9.66276 9.90553 11.19903 -0.003228 -0.006529 -0.007644
3.29630 10.76386 10.99775 0.002105 0.010877 -0.002326
3.61979 12.14134 12.09360 0.003157 0.000260 -0.000367
3.89033 12.31972 10.33342 0.001134 0.002507 0.000696
5.58104 9.00815 9.78738 -0.007304 -0.016659 -0.003985
7.65203 10.27812 11.07479 0.000107 0.009598 0.014559
5.30709 11.20333 11.40616 0.005359 0.006784 0.018451
-----------------------------------------------------------------------------------
total drift: -0.013016 -0.032562 -0.006069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5518096366 eV
energy without entropy= -116.5641191773 energy(sigma->0) = -116.55591282
d Force = 0.7934362E-04[ 0.208E-04, 0.138E-03] d Energy = 0.8292370E-04-0.358E-05
d Force = 0.3041444E+00[ 0.305E+00, 0.303E+00] d Ewald = 0.3041443E+00 0.121E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000083 1 .order -0.000079 -0.000138 -0.000021
(g-gl).g = 0.452E-03 g.g = 0.463E-03 gl.gl = 0.403E-03
g(Force) = 0.463E-03 g(Stress)= 0.000E+00 ortho =-0.143E-04
gamma = 1.12202
trial = 0.30823
opt step = 0.36300 (harmonic = 0.36300) maximal distance =0.00210430
next E = -116.551808 (d E = -0.00008)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 297( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8431252E-05 (-0.6920302E-04)
number of electron 53.9999993 magnetization 0.0000001
augmentation part 2.4826484 magnetization 0.0000001
free energy = -0.116551816240E+03 energy without entropy= -0.116564124709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 297( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3205552E-05 (-0.1762311E-05)
number of electron 53.9999993 magnetization 0.0000001
augmentation part 2.4826484 magnetization 0.0000001
free energy = -0.116551813034E+03 energy without entropy= -0.116564121829E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4245 3 -58.8415 4 -59.5773 5 -59.5377
6 -59.5338 7 -41.8933 8 -42.0444 9 -42.0167 10 -41.8514
11 -41.8693 12 -41.8669 13 -41.8010 14 -41.7942 15 -41.7986
16 -41.8014 17 -41.8075 18 -41.7827 19 -80.3267 20 -80.2584
21 -80.2601
E-fermi : -6.0915 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 -25.4702 1.00000
2 -24.8016 1.00000
3 -24.7835 1.00000
4 -18.7778 1.00000
5 -17.1335 1.00000
6 -16.7087 1.00000
7 -16.4241 1.00000
8 -14.1580 1.00000
9 -12.9164 1.00000
10 -11.8415 1.00000
11 -11.5869 1.00000
12 -11.3810 1.00000
13 -10.8780 1.00000
14 -10.8365 1.00000
15 -10.6806 1.00000
16 -10.4808 1.00000
17 -10.4251 1.00000
18 -10.2295 1.00000
19 -9.6584 1.00000
20 -8.3073 1.00000
21 -7.7607 1.00000
22 -7.5577 1.00000
23 -6.8947 1.00000
24 -6.8088 1.00000
25 -6.6790 1.00013
26 -6.6101 1.00076
27 -6.2591 0.99911
28 -1.6159 -0.00000
29 -0.5439 0.00000
30 -0.1746 0.00000
31 -0.1590 0.00000
32 0.0475 0.00000
33 0.1019 0.00000
34 0.1033 0.00000
35 0.2354 0.00000
36 0.2911 0.00000
37 0.3051 0.00000
38 0.3713 0.00000
39 0.4503 0.00000
40 0.4568 0.00000
41 0.4663 0.00000
42 0.4779 0.00000
43 0.5031 0.00000
44 0.5180 0.00000
45 0.5520 0.00000
46 0.5944 0.00000
47 0.6518 0.00000
48 0.6739 0.00000
49 0.6910 0.00000
50 0.7019 0.00000
51 0.7513 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 -25.4702 1.00000
2 -24.8016 1.00000
3 -24.7835 1.00000
4 -18.7778 1.00000
5 -17.1335 1.00000
6 -16.7087 1.00000
7 -16.4241 1.00000
8 -14.1580 1.00000
9 -12.9164 1.00000
10 -11.8415 1.00000
11 -11.5869 1.00000
12 -11.3810 1.00000
13 -10.8780 1.00000
14 -10.8365 1.00000
15 -10.6806 1.00000
16 -10.4808 1.00000
17 -10.4251 1.00000
18 -10.2295 1.00000
19 -9.6584 1.00000
20 -8.3073 1.00000
21 -7.7607 1.00000
22 -7.5577 1.00000
23 -6.8947 1.00000
24 -6.8088 1.00000
25 -6.6790 1.00013
26 -6.6101 1.00076
27 -6.2591 0.99911
28 -1.6159 -0.00000
29 -0.5439 0.00000
30 -0.1746 0.00000
31 -0.1591 0.00000
32 0.0475 0.00000
33 0.1019 0.00000
34 0.1033 0.00000
35 0.2354 0.00000
36 0.2910 0.00000
37 0.3051 0.00000
38 0.3713 0.00000
39 0.4503 0.00000
40 0.4568 0.00000
41 0.4663 0.00000
42 0.4779 0.00000
43 0.5031 0.00000
44 0.5180 0.00000
45 0.5520 0.00000
46 0.5944 0.00000
47 0.6518 0.00000
48 0.6739 0.00000
49 0.6910 0.00000
50 0.7019 0.00000
51 0.7513 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
19.639 27.407 -0.003 0.008 -0.000 -0.006 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.006 -0.009 8.123 0.004 -0.000 15.164 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.006 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.006 -0.009 8.123 0.004 -0.000 15.164 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.584 -5.972 -0.683 1.232 -0.092 0.293 -0.520 0.041
-5.972 3.266 0.496 -0.907 0.067 -0.198 0.352 -0.028
-0.683 0.496 5.246 0.596 -0.001 -1.646 -0.305 -0.003
1.232 -0.907 0.596 5.380 0.228 -0.305 -1.679 -0.113
-0.092 0.067 -0.001 0.228 5.553 -0.003 -0.113 -1.789
0.293 -0.198 -1.646 -0.305 -0.003 0.541 0.133 0.001
-0.520 0.352 -0.305 -1.679 -0.113 0.133 0.546 0.048
0.041 -0.028 -0.003 -0.113 -1.789 0.001 0.048 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 1116.71467 2192.55340 1319.28846 -78.51201 -225.11015 -229.25902
Hartree 1698.87337 2777.68617 2069.51308 -76.53194 -196.60193 -194.55413
E(xc) -215.76962 -215.42602 -215.61167 0.19796 -0.02427 0.03613
Local -3375.40741 -5537.17417 -3962.51008 153.05174 423.96863 422.95511
n-local -88.50273 -93.39626 -95.35249 -2.65482 -1.58246 -1.79218
augment 13.77161 15.21155 15.64148 0.70655 0.21545 0.38869
Kinetic 846.41298 856.44201 864.90566 3.66621 -0.88985 2.18272
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9629795 -3.1591603 -3.1814157 -0.0763176 -0.0245935 -0.0426796
in kB -0.3956015 -0.4217946 -0.4247660 -0.0101895 -0.0032836 -0.0056984
external PRESSURE = -0.4140540 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.722E+01 -.351E+02 0.520E+02 0.722E+01 0.358E+02 -.541E+02 -.168E-01 -.737E+00 0.212E+01 -.202E-03 0.279E-03 0.127E-02
0.203E+02 -.390E+01 0.142E+03 -.210E+02 0.157E+01 -.140E+03 0.670E+00 0.236E+01 -.222E+01 0.180E-02 0.151E-02 -.479E-03
-.644E+02 -.183E+03 0.908E+02 0.645E+02 0.184E+03 -.910E+02 -.166E+00 -.423E+00 0.146E+00 -.203E-04 -.107E-02 -.574E-04
0.773E+02 0.215E+03 -.788E+02 -.788E+02 -.220E+03 0.827E+02 0.152E+01 0.503E+01 -.394E+01 -.135E-02 0.319E-03 -.838E-04
-.231E+03 0.758E+02 0.258E+02 0.236E+03 -.783E+02 -.282E+02 -.567E+01 0.254E+01 0.239E+01 0.186E-03 0.645E-03 0.195E-02
0.219E+03 -.995E+02 -.347E+02 -.226E+03 0.102E+03 0.340E+02 0.623E+01 -.216E+01 0.763E+00 -.596E-03 -.147E-02 0.153E-02
0.201E+02 0.187E+02 0.805E+02 -.219E+02 -.211E+02 -.852E+02 0.173E+01 0.242E+01 0.473E+01 0.343E-03 0.108E-03 -.165E-03
-.116E+02 -.492E+02 0.629E+02 0.121E+02 0.520E+02 -.678E+02 -.441E+00 -.280E+01 0.490E+01 -.256E-04 0.155E-04 -.237E-04
-.310E+02 -.618E+02 -.303E+02 0.329E+02 0.646E+02 0.349E+02 -.187E+01 -.275E+01 -.463E+01 0.228E-04 0.244E-04 0.263E-04
-.404E+02 0.696E+02 -.239E+02 0.450E+02 -.726E+02 0.252E+02 -.456E+01 0.294E+01 -.127E+01 -.286E-03 -.110E-03 -.263E-03
0.415E+02 0.183E+02 -.684E+02 -.437E+02 -.165E+02 0.732E+02 0.225E+01 -.186E+01 -.477E+01 -.169E-03 0.175E-03 -.289E-04
0.535E+02 0.669E+02 0.221E+02 -.572E+02 -.704E+02 -.247E+02 0.371E+01 0.344E+01 0.253E+01 -.426E-03 0.272E-03 0.558E-04
-.332E+02 0.760E+02 0.806E+01 0.327E+02 -.815E+02 -.867E+01 0.483E+00 0.549E+01 0.594E+00 0.306E-03 0.599E-04 0.877E-03
-.550E+02 -.137E+02 0.599E+02 0.563E+02 0.159E+02 -.649E+02 -.126E+01 -.221E+01 0.495E+01 0.336E-04 -.111E-03 0.165E-03
-.795E+02 -.332E+01 -.402E+02 0.838E+02 0.435E+01 0.437E+02 -.430E+01 -.103E+01 -.353E+01 -.168E-04 0.559E-03 0.177E-03
0.769E+02 0.328E+02 0.231E+01 -.803E+02 -.371E+02 -.326E+01 0.338E+01 0.430E+01 0.944E+00 -.492E-04 -.170E-03 0.649E-03
0.474E+02 -.437E+02 -.607E+02 -.491E+02 0.464E+02 0.653E+02 0.177E+01 -.267E+01 -.467E+01 0.402E-04 -.232E-03 0.466E-04
0.407E+02 -.587E+02 0.417E+02 -.411E+02 0.623E+02 -.459E+02 0.393E+00 -.353E+01 0.429E+01 -.329E-03 -.465E-03 0.401E-04
0.874E+02 0.146E+03 0.207E+03 -.919E+02 -.146E+03 -.241E+03 0.446E+01 -.447E+00 0.342E+02 -.278E-02 0.188E-03 0.210E-02
-.150E+03 -.443E+02 -.204E+03 0.147E+03 0.570E+02 0.237E+03 0.332E+01 -.127E+02 -.326E+02 -.145E-03 0.106E-02 0.262E-02
0.258E+02 -.114E+03 -.229E+03 -.720E+01 0.118E+03 0.259E+03 -.186E+02 -.414E+01 -.297E+02 -.285E-02 -.187E-03 0.210E-02
-----------------------------------------------------------------------------------------------
0.690E+01 0.890E+01 0.247E+02 0.000E+00 -.426E-13 0.000E+00 -.691E+01 -.893E+01 -.247E+02 -.651E-02 0.141E-02 0.125E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22895 10.45215 10.26557 -0.009709 -0.011136 -0.011995
6.38873 11.40772 8.67781 0.018081 0.030678 -0.014236
6.90249 12.64603 8.60881 -0.012053 -0.023061 -0.012491
5.27197 7.94328 10.68941 -0.001333 0.022438 -0.015572
8.82780 9.70460 10.51174 0.020880 -0.008911 -0.002960
3.96302 11.62348 11.18653 -0.010660 -0.009246 -0.004414
6.04985 10.93644 7.74733 -0.004735 0.000473 0.009588
6.98914 13.19034 7.66263 -0.001293 -0.004274 0.011023
7.26198 13.17461 9.49745 0.000721 -0.001304 0.003975
6.17757 7.36530 10.93789 -0.000451 -0.002670 0.004202
4.82782 8.31886 11.62640 -0.006873 -0.011476 0.008929
4.55097 7.27576 10.19557 0.005244 0.000399 0.002168
8.72380 8.61212 10.39354 0.001877 0.006244 -0.005806
9.06823 10.14464 9.52838 0.000245 0.004385 0.001603
9.66268 9.90512 11.19902 -0.001594 -0.005926 -0.005971
3.29635 10.76399 10.99744 0.002195 0.011598 -0.002230
3.61971 12.14131 12.09366 0.003533 -0.000442 -0.001447
3.89046 12.32004 10.33351 0.000985 0.002670 0.000211
5.58112 9.00810 9.78739 -0.007621 -0.018750 0.000046
7.65205 10.27807 11.07476 0.000454 0.010707 0.016569
5.30713 11.20337 11.40615 0.002106 0.007602 0.018809
-----------------------------------------------------------------------------------
total drift: -0.012425 -0.031233 -0.004996
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5518130344 eV
energy without entropy= -116.5641218290 energy(sigma->0) = -116.55591597
d Force = 0.1667752E-05[-0.360E-06, 0.370E-05] d Energy = 0.3397735E-05-0.173E-05
d Force = 0.5417344E-01[ 0.542E-01, 0.542E-01] d Ewald = 0.5417344E-01 0.673E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 298( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5988476E-04 (-0.9671402E-03)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4824893 magnetization 0.0000003
free energy = -0.116551876125E+03 energy without entropy= -0.116564195229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 298( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7610642E-05 (-0.1736401E-04)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4822981 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
1.3161
free energy = -0.116551883735E+03 energy without entropy= -0.116564201909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 298( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1676096E-05 (-0.1401323E-05)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4822981 magnetization 0.0000001
free energy = -0.116551885411E+03 energy without entropy= -0.116564204053E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4239 3 -58.8406 4 -59.5778 5 -59.5367
6 -59.5344 7 -41.8932 8 -42.0468 9 -42.0124 10 -41.8497
11 -41.8690 12 -41.8674 13 -41.8031 14 -41.7953 15 -41.8035
16 -41.8059 17 -41.8072 18 -41.7840 19 -80.3286 20 -80.2566
21 -80.2591
E-fermi : -6.0921 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 -25.4678 1.00000
2 -24.8014 1.00000
3 -24.7788 1.00000
4 -18.7784 1.00000
5 -17.1333 1.00000
6 -16.7088 1.00000
7 -16.4253 1.00000
8 -14.1569 1.00000
9 -12.9149 1.00000
10 -11.8416 1.00000
11 -11.5846 1.00000
12 -11.3802 1.00000
13 -10.8772 1.00000
14 -10.8371 1.00000
15 -10.6804 1.00000
16 -10.4809 1.00000
17 -10.4250 1.00000
18 -10.2278 1.00000
19 -9.6584 1.00000
20 -8.3075 1.00000
21 -7.7610 1.00000
22 -7.5585 1.00000
23 -6.8950 1.00000
24 -6.8094 1.00000
25 -6.6791 1.00013
26 -6.6100 1.00077
27 -6.2596 0.99909
28 -1.6144 -0.00000
29 -0.5444 0.00000
30 -0.1765 0.00000
31 -0.1598 0.00000
32 0.0468 0.00000
33 0.1005 0.00000
34 0.1037 0.00000
35 0.2339 0.00000
36 0.2925 0.00000
37 0.3032 0.00000
38 0.3699 0.00000
39 0.4499 0.00000
40 0.4569 0.00000
41 0.4658 0.00000
42 0.4769 0.00000
43 0.5036 0.00000
44 0.5177 0.00000
45 0.5529 0.00000
46 0.5956 0.00000
47 0.6485 0.00000
48 0.6703 0.00000
49 0.6922 0.00000
50 0.7034 0.00000
51 0.7515 0.00000
52 0.7937 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4678 1.00000
2 -24.8014 1.00000
3 -24.7788 1.00000
4 -18.7784 1.00000
5 -17.1333 1.00000
6 -16.7088 1.00000
7 -16.4253 1.00000
8 -14.1569 1.00000
9 -12.9149 1.00000
10 -11.8416 1.00000
11 -11.5846 1.00000
12 -11.3802 1.00000
13 -10.8772 1.00000
14 -10.8371 1.00000
15 -10.6804 1.00000
16 -10.4809 1.00000
17 -10.4250 1.00000
18 -10.2278 1.00000
19 -9.6584 1.00000
20 -8.3075 1.00000
21 -7.7610 1.00000
22 -7.5585 1.00000
23 -6.8950 1.00000
24 -6.8094 1.00000
25 -6.6791 1.00013
26 -6.6100 1.00077
27 -6.2596 0.99909
28 -1.6144 -0.00000
29 -0.5444 0.00000
30 -0.1765 0.00000
31 -0.1598 0.00000
32 0.0468 0.00000
33 0.1005 0.00000
34 0.1037 0.00000
35 0.2339 0.00000
36 0.2925 0.00000
37 0.3032 0.00000
38 0.3699 0.00000
39 0.4499 0.00000
40 0.4569 0.00000
41 0.4658 0.00000
42 0.4769 0.00000
43 0.5036 0.00000
44 0.5177 0.00000
45 0.5529 0.00000
46 0.5956 0.00000
47 0.6485 0.00000
48 0.6703 0.00000
49 0.6922 0.00000
50 0.7034 0.00000
51 0.7515 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
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.003 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.003 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.577 -5.967 -0.683 1.231 -0.092 0.293 -0.519 0.041
-5.967 3.264 0.496 -0.906 0.066 -0.198 0.351 -0.028
-0.683 0.496 5.245 0.597 -0.000 -1.646 -0.306 -0.003
1.231 -0.906 0.597 5.377 0.228 -0.305 -1.677 -0.113
-0.092 0.066 -0.000 0.228 5.549 -0.003 -0.113 -1.787
0.293 -0.198 -1.646 -0.305 -0.003 0.540 0.133 0.001
-0.519 0.351 -0.306 -1.677 -0.113 0.133 0.545 0.048
0.041 -0.028 -0.003 -0.113 -1.787 0.001 0.048 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 1116.18361 2192.70446 1319.31465 -78.50471 -225.19320 -229.13390
Hartree 1698.57633 2777.71375 2069.46418 -76.66083 -196.64073 -194.50805
E(xc) -215.76775 -215.42340 -215.60852 0.19836 -0.02448 0.03638
Local -3374.61935 -5537.32542 -3962.46981 153.21107 424.08108 422.79949
n-local -88.50441 -93.39507 -95.35405 -2.65821 -1.57797 -1.79149
augment 13.77149 15.20934 15.63883 0.70641 0.21490 0.38793
Kinetic 846.43323 856.42810 864.88462 3.66205 -0.89238 2.17055
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9827060 -3.1441004 -3.1859638 -0.0458674 -0.0327848 -0.0390936
in kB -0.3982353 -0.4197839 -0.4253732 -0.0061240 -0.0043773 -0.0052196
external PRESSURE = -0.4144641 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.716E+01 -.350E+02 0.520E+02 0.717E+01 0.358E+02 -.541E+02 -.186E-01 -.741E+00 0.211E+01 -.166E-02 -.135E-02 -.167E-02
0.204E+02 -.387E+01 0.142E+03 -.210E+02 0.153E+01 -.140E+03 0.667E+00 0.235E+01 -.222E+01 0.112E-02 -.157E-02 0.241E-03
-.644E+02 -.183E+03 0.908E+02 0.646E+02 0.184E+03 -.910E+02 -.164E+00 -.420E+00 0.156E+00 0.943E-03 0.567E-03 0.456E-03
0.773E+02 0.215E+03 -.788E+02 -.788E+02 -.220E+03 0.828E+02 0.152E+01 0.503E+01 -.394E+01 -.219E-02 0.148E-02 -.209E-02
-.230E+03 0.758E+02 0.258E+02 0.236E+03 -.783E+02 -.282E+02 -.567E+01 0.254E+01 0.238E+01 0.483E-03 0.714E-03 0.146E-02
0.219E+03 -.994E+02 -.347E+02 -.226E+03 0.102E+03 0.339E+02 0.624E+01 -.216E+01 0.768E+00 -.236E-02 -.242E-02 0.683E-03
0.202E+02 0.187E+02 0.805E+02 -.219E+02 -.211E+02 -.852E+02 0.173E+01 0.242E+01 0.473E+01 0.350E-03 -.295E-03 -.138E-03
-.116E+02 -.493E+02 0.629E+02 0.121E+02 0.521E+02 -.678E+02 -.443E+00 -.281E+01 0.490E+01 0.141E-06 0.126E-03 -.103E-03
-.310E+02 -.618E+02 -.302E+02 0.329E+02 0.645E+02 0.349E+02 -.187E+01 -.275E+01 -.463E+01 -.816E-04 -.283E-04 -.599E-03
-.404E+02 0.696E+02 -.240E+02 0.450E+02 -.725E+02 0.253E+02 -.456E+01 0.294E+01 -.127E+01 -.280E-03 -.168E-03 -.822E-03
0.415E+02 0.183E+02 -.684E+02 -.437E+02 -.165E+02 0.732E+02 0.226E+01 -.186E+01 -.477E+01 -.430E-03 0.445E-03 -.377E-03
0.535E+02 0.670E+02 0.221E+02 -.572E+02 -.704E+02 -.247E+02 0.370E+01 0.344E+01 0.254E+01 -.837E-03 0.479E-03 -.385E-03
-.332E+02 0.760E+02 0.816E+01 0.327E+02 -.815E+02 -.877E+01 0.487E+00 0.550E+01 0.602E+00 0.449E-03 -.418E-03 0.974E-03
-.550E+02 -.138E+02 0.599E+02 0.563E+02 0.160E+02 -.649E+02 -.126E+01 -.222E+01 0.495E+01 0.125E-03 -.141E-03 -.405E-03
-.795E+02 -.325E+01 -.402E+02 0.838E+02 0.427E+01 0.438E+02 -.430E+01 -.103E+01 -.354E+01 0.564E-03 0.891E-03 0.372E-03
0.769E+02 0.328E+02 0.238E+01 -.803E+02 -.371E+02 -.333E+01 0.339E+01 0.430E+01 0.949E+00 -.416E-03 -.717E-03 0.566E-03
0.474E+02 -.437E+02 -.607E+02 -.491E+02 0.463E+02 0.653E+02 0.177E+01 -.267E+01 -.467E+01 -.350E-03 -.225E-03 0.675E-04
0.406E+02 -.588E+02 0.416E+02 -.410E+02 0.623E+02 -.459E+02 0.389E+00 -.354E+01 0.429E+01 -.653E-03 -.682E-03 -.468E-03
0.874E+02 0.146E+03 0.207E+03 -.919E+02 -.146E+03 -.241E+03 0.446E+01 -.438E+00 0.342E+02 -.344E-02 0.874E-02 -.181E-02
-.150E+03 -.443E+02 -.204E+03 0.147E+03 0.570E+02 0.237E+03 0.330E+01 -.127E+02 -.326E+02 -.832E-03 -.196E-02 -.375E-02
0.258E+02 -.114E+03 -.229E+03 -.728E+01 0.118E+03 0.259E+03 -.185E+02 -.416E+01 -.297E+02 -.609E-02 -.572E-02 -.628E-02
-----------------------------------------------------------------------------------------------
0.693E+01 0.892E+01 0.247E+02 0.284E-13 0.142E-13 0.568E-13 -.692E+01 -.895E+01 -.247E+02 -.156E-01 -.224E-02 -.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22881 10.45189 10.26557 -0.005606 -0.003876 -0.008890
6.38847 11.40798 8.67781 0.011883 0.014604 -0.009090
6.90235 12.64597 8.60866 -0.004687 -0.011713 0.006603
5.27226 7.94323 10.68970 0.003829 0.014573 -0.009176
8.82801 9.70427 10.51145 -0.001535 -0.003929 -0.008408
3.96272 11.62387 11.18625 0.009559 -0.001249 0.003996
6.04913 10.93657 7.74763 -0.004423 0.000188 0.006639
6.98916 13.19017 7.66278 -0.001134 0.000563 0.003120
7.26189 13.17453 9.49775 -0.001955 -0.006091 -0.006126
6.17804 7.36546 10.93890 -0.004909 0.000983 0.002500
4.82747 8.31852 11.62658 -0.005920 -0.009927 0.006405
4.55188 7.27532 10.19573 0.003097 -0.002488 0.001562
8.72315 8.61217 10.39184 0.001763 0.002960 -0.005658
9.06850 10.14547 9.52877 0.002058 0.004696 -0.000717
9.66237 9.90356 11.19890 0.008816 -0.003853 0.003331
3.29655 10.76463 10.99627 -0.003393 0.005360 -0.003347
3.61947 12.14121 12.09385 0.003105 -0.003553 -0.005772
3.89092 12.32121 10.33382 0.000439 0.001748 0.000134
5.58125 9.00762 9.78743 -0.005918 -0.011200 -0.000310
7.65209 10.27809 11.07490 0.004880 0.005239 0.010756
5.30733 11.20361 11.40638 -0.009949 0.006967 0.012447
-----------------------------------------------------------------------------------
total drift: -0.010935 -0.031163 -0.005186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5518854114 eV
energy without entropy= -116.5642040529 energy(sigma->0) = -116.55599163
d Force = 0.7150331E-04[ 0.473E-04, 0.957E-04] d Energy = 0.7237705E-04-0.874E-06
d Force = 0.3538127E+00[ 0.354E+00, 0.354E+00] d Ewald = 0.3538127E+00 0.646E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000072 1 .order -0.000072 -0.000096 -0.000047
(g-gl).g = 0.282E-03 g.g = 0.304E-03 gl.gl = 0.463E-03
g(Force) = 0.304E-03 g(Stress)= 0.000E+00 ortho =-0.658E-05
gamma = 0.60918
trial = 0.31918
opt step = 0.63060 (harmonic = 0.63060) maximal distance =0.00230816
next E = -116.551908 (d E = -0.00009)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 299( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1338968E-04 (-0.9074557E-03)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4822959 magnetization -0.0000003
free energy = -0.116551897125E+03 energy without entropy= -0.116564226100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 299( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7296704E-05 (-0.1616910E-04)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4820788 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
1.2804
free energy = -0.116551904422E+03 energy without entropy= -0.116564232339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 299( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6092405E-06 (-0.1026458E-05)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4820788 magnetization -0.0000000
free energy = -0.116551905031E+03 energy without entropy= -0.116564233358E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -58.4235 3 -58.8399 4 -59.5781 5 -59.5359
6 -59.5347 7 -41.8932 8 -42.0491 9 -42.0083 10 -41.8477
11 -41.8685 12 -41.8680 13 -41.8049 14 -41.7962 15 -41.8084
16 -41.8106 17 -41.8071 18 -41.7850 19 -80.3300 20 -80.2544
21 -80.2569
E-fermi : -6.0922 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 -25.4652 1.00000
2 -24.8012 1.00000
3 -24.7736 1.00000
4 -18.7790 1.00000
5 -17.1330 1.00000
6 -16.7089 1.00000
7 -16.4263 1.00000
8 -14.1560 1.00000
9 -12.9133 1.00000
10 -11.8417 1.00000
11 -11.5821 1.00000
12 -11.3794 1.00000
13 -10.8764 1.00000
14 -10.8377 1.00000
15 -10.6800 1.00000
16 -10.4808 1.00000
17 -10.4246 1.00000
18 -10.2258 1.00000
19 -9.6585 1.00000
20 -8.3077 1.00000
21 -7.7612 1.00000
22 -7.5591 1.00000
23 -6.8953 1.00000
24 -6.8098 1.00000
25 -6.6789 1.00013
26 -6.6094 1.00078
27 -6.2598 0.99908
28 -1.6130 -0.00000
29 -0.5446 0.00000
30 -0.1785 0.00000
31 -0.1596 0.00000
32 0.0467 0.00000
33 0.0991 0.00000
34 0.1062 0.00000
35 0.2328 0.00000
36 0.2939 0.00000
37 0.3019 0.00000
38 0.3693 0.00000
39 0.4521 0.00000
40 0.4595 0.00000
41 0.4655 0.00000
42 0.4767 0.00000
43 0.5053 0.00000
44 0.5176 0.00000
45 0.5554 0.00000
46 0.5966 0.00000
47 0.6467 0.00000
48 0.6641 0.00000
49 0.6900 0.00000
50 0.7072 0.00000
51 0.7530 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 -25.4652 1.00000
2 -24.8012 1.00000
3 -24.7736 1.00000
4 -18.7790 1.00000
5 -17.1330 1.00000
6 -16.7089 1.00000
7 -16.4263 1.00000
8 -14.1560 1.00000
9 -12.9133 1.00000
10 -11.8417 1.00000
11 -11.5821 1.00000
12 -11.3794 1.00000
13 -10.8764 1.00000
14 -10.8377 1.00000
15 -10.6800 1.00000
16 -10.4808 1.00000
17 -10.4246 1.00000
18 -10.2258 1.00000
19 -9.6585 1.00000
20 -8.3077 1.00000
21 -7.7612 1.00000
22 -7.5591 1.00000
23 -6.8953 1.00000
24 -6.8098 1.00000
25 -6.6789 1.00013
26 -6.6094 1.00078
27 -6.2598 0.99908
28 -1.6130 -0.00000
29 -0.5446 0.00000
30 -0.1785 0.00000
31 -0.1596 0.00000
32 0.0467 0.00000
33 0.0991 0.00000
34 0.1062 0.00000
35 0.2328 0.00000
36 0.2939 0.00000
37 0.3019 0.00000
38 0.3693 0.00000
39 0.4521 0.00000
40 0.4595 0.00000
41 0.4655 0.00000
42 0.4767 0.00000
43 0.5053 0.00000
44 0.5176 0.00000
45 0.5554 0.00000
46 0.5966 0.00000
47 0.6467 0.00000
48 0.6642 0.00000
49 0.6900 0.00000
50 0.7072 0.00000
51 0.7530 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
19.639 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.570 -5.963 -0.683 1.229 -0.092 0.293 -0.519 0.041
-5.963 3.261 0.496 -0.905 0.066 -0.198 0.351 -0.028
-0.683 0.496 5.244 0.597 0.000 -1.646 -0.306 -0.003
1.229 -0.905 0.597 5.374 0.229 -0.305 -1.676 -0.113
-0.092 0.066 0.000 0.229 5.544 -0.003 -0.113 -1.785
0.293 -0.198 -1.646 -0.305 -0.003 0.540 0.134 0.001
-0.519 0.351 -0.306 -1.676 -0.113 0.134 0.545 0.048
0.041 -0.028 -0.003 -0.113 -1.785 0.001 0.048 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 1115.66533 2192.85136 1319.34023 -78.49759 -225.27408 -229.01181
Hartree 1698.28277 2777.73590 2069.41181 -76.78293 -196.67841 -194.46207
E(xc) -215.76644 -215.42136 -215.60597 0.19874 -0.02469 0.03662
Local -3373.84831 -5537.46876 -3962.42654 153.36324 424.18994 422.64702
n-local -88.50444 -93.39137 -95.35337 -2.66199 -1.57465 -1.79007
augment 13.77097 15.20682 15.63584 0.70629 0.21433 0.38718
Kinetic 846.44879 856.41073 864.85992 3.65714 -0.89577 2.15802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0071869 -3.1325418 -3.1939264 -0.0171092 -0.0433350 -0.0351181
in kB -0.4015039 -0.4182406 -0.4264364 -0.0022843 -0.0057859 -0.0046888
external PRESSURE = -0.4153936 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.711E+01 -.350E+02 0.520E+02 0.712E+01 0.357E+02 -.541E+02 -.196E-01 -.743E+00 0.211E+01 -.184E-02 -.147E-02 -.179E-02
0.204E+02 -.383E+01 0.142E+03 -.211E+02 0.149E+01 -.140E+03 0.664E+00 0.234E+01 -.222E+01 0.856E-03 -.189E-02 0.281E-04
-.644E+02 -.183E+03 0.908E+02 0.646E+02 0.184E+03 -.909E+02 -.162E+00 -.419E+00 0.165E+00 0.858E-03 0.508E-03 0.192E-03
0.773E+02 0.215E+03 -.789E+02 -.788E+02 -.220E+03 0.829E+02 0.152E+01 0.503E+01 -.394E+01 -.202E-02 0.168E-02 -.243E-02
-.230E+03 0.758E+02 0.258E+02 0.236E+03 -.783E+02 -.282E+02 -.568E+01 0.254E+01 0.238E+01 0.477E-03 0.602E-03 0.107E-02
0.219E+03 -.994E+02 -.347E+02 -.225E+03 0.102E+03 0.339E+02 0.624E+01 -.215E+01 0.771E+00 -.189E-02 -.242E-02 0.480E-03
0.202E+02 0.187E+02 0.804E+02 -.219E+02 -.211E+02 -.852E+02 0.174E+01 0.242E+01 0.473E+01 0.293E-03 -.366E-03 -.163E-03
-.116E+02 -.493E+02 0.629E+02 0.121E+02 0.521E+02 -.678E+02 -.444E+00 -.281E+01 0.491E+01 -.730E-05 0.115E-03 -.164E-03
-.310E+02 -.618E+02 -.302E+02 0.329E+02 0.645E+02 0.349E+02 -.187E+01 -.274E+01 -.462E+01 -.772E-04 -.223E-04 -.621E-03
-.404E+02 0.696E+02 -.240E+02 0.450E+02 -.725E+02 0.253E+02 -.455E+01 0.294E+01 -.128E+01 -.247E-03 -.130E-03 -.868E-03
0.415E+02 0.183E+02 -.684E+02 -.438E+02 -.165E+02 0.732E+02 0.226E+01 -.186E+01 -.477E+01 -.434E-03 0.449E-03 -.437E-03
0.535E+02 0.670E+02 0.221E+02 -.572E+02 -.704E+02 -.247E+02 0.370E+01 0.344E+01 0.254E+01 -.806E-03 0.505E-03 -.452E-03
-.331E+02 0.760E+02 0.825E+01 0.326E+02 -.815E+02 -.887E+01 0.492E+00 0.550E+01 0.609E+00 0.437E-03 -.418E-03 0.842E-03
-.550E+02 -.138E+02 0.599E+02 0.563E+02 0.161E+02 -.648E+02 -.126E+01 -.223E+01 0.495E+01 0.134E-03 -.175E-03 -.451E-03
-.795E+02 -.318E+01 -.403E+02 0.838E+02 0.421E+01 0.438E+02 -.431E+01 -.103E+01 -.355E+01 0.592E-03 0.824E-03 0.299E-03
0.769E+02 0.328E+02 0.244E+01 -.803E+02 -.372E+02 -.340E+01 0.339E+01 0.430E+01 0.955E+00 -.382E-03 -.685E-03 0.477E-03
0.474E+02 -.436E+02 -.607E+02 -.491E+02 0.463E+02 0.653E+02 0.177E+01 -.266E+01 -.467E+01 -.334E-03 -.244E-03 -.141E-04
0.406E+02 -.588E+02 0.416E+02 -.410E+02 0.624E+02 -.459E+02 0.385E+00 -.354E+01 0.428E+01 -.626E-03 -.700E-03 -.463E-03
0.874E+02 0.146E+03 0.207E+03 -.918E+02 -.146E+03 -.241E+03 0.445E+01 -.429E+00 0.343E+02 -.328E-02 0.811E-02 -.255E-02
-.151E+03 -.443E+02 -.204E+03 0.147E+03 0.570E+02 0.237E+03 0.328E+01 -.127E+02 -.326E+02 -.808E-03 -.218E-02 -.424E-02
0.259E+02 -.114E+03 -.229E+03 -.735E+01 0.118E+03 0.259E+03 -.185E+02 -.418E+01 -.297E+02 -.615E-02 -.522E-02 -.638E-02
-----------------------------------------------------------------------------------------------
0.694E+01 0.894E+01 0.247E+02 -.568E-13 -.284E-13 0.568E-13 -.693E+01 -.897E+01 -.247E+02 -.153E-01 -.311E-02 -.176E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22867 10.45164 10.26557 -0.001321 0.003425 -0.005417
6.38821 11.40823 8.67781 0.006185 -0.001169 -0.004531
6.90221 12.64590 8.60850 0.002602 -0.000457 0.025562
5.27254 7.94318 10.68999 0.007717 0.006917 -0.003393
8.82820 9.70394 10.51117 -0.023085 0.001735 -0.012577
3.96243 11.62426 11.18598 0.028766 0.005804 0.011356
6.04843 10.93670 7.74793 -0.004077 -0.000185 0.003653
6.98917 13.19001 7.66293 -0.000848 0.005463 -0.004818
7.26180 13.17444 9.49803 -0.004613 -0.010941 -0.016162
6.17850 7.36561 10.93988 -0.008998 0.004348 0.000854
4.82713 8.31819 11.62676 -0.005006 -0.008339 0.004146
4.55277 7.27488 10.19588 0.000660 -0.005400 0.000821
8.72252 8.61222 10.39019 0.001784 -0.000925 -0.005437
9.06877 10.14628 9.52914 0.004107 0.005198 -0.003556
9.66207 9.90205 11.19878 0.019636 -0.001553 0.012846
3.29674 10.76525 10.99514 -0.008921 -0.000946 -0.004366
3.61924 12.14111 12.09404 0.002788 -0.006614 -0.010085
3.89136 12.32235 10.33413 -0.000130 0.000895 -0.000027
5.58138 9.00715 9.78747 -0.004378 -0.003459 -0.000118
7.65214 10.27810 11.07504 0.009336 0.000192 0.005119
5.30753 11.20385 11.40662 -0.022206 0.006011 0.006130
-----------------------------------------------------------------------------------
total drift: -0.011493 -0.030699 -0.006593
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5519050309 eV
energy without entropy= -116.5642333581 energy(sigma->0) = -116.55601447
d Force = 0.2155901E-04[-0.301E-05, 0.461E-04] d Energy = 0.1961953E-04 0.194E-05
d Force = 0.3457854E+00[ 0.346E+00, 0.345E+00] d Ewald = 0.3457854E+00 0.437E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 300( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4505890E-04 (-0.1260278E-02)
number of electron 53.9999997 magnetization 0.0000001
augmentation part 2.4820928 magnetization 0.0000002
free energy = -0.116551949481E+03 energy without entropy= -0.116564296326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 300( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1095776E-04 (-0.2218329E-04)
number of electron 53.9999997 magnetization 0.0000001
augmentation part 2.4820393 magnetization 0.0000028
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
1.1295
free energy = -0.116551960438E+03 energy without entropy= -0.116564306365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 300( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1240983E-05 (-0.9581595E-06)
number of electron 53.9999997 magnetization 0.0000001
augmentation part 2.4820393 magnetization 0.0000028
free energy = -0.116551959197E+03 energy without entropy= -0.116564306583E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7818 2 -58.4241 3 -58.8397 4 -59.5782 5 -59.5354
6 -59.5337 7 -41.8949 8 -42.0462 9 -42.0122 10 -41.8474
11 -41.8667 12 -41.8661 13 -41.8066 14 -41.7973 15 -41.8041
16 -41.8078 17 -41.8080 18 -41.7835 19 -80.3332 20 -80.2533
21 -80.2560
E-fermi : -6.0923 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 -25.4653 1.00000
2 -24.8037 1.00000
3 -24.7731 1.00000
4 -18.7810 1.00000
5 -17.1311 1.00000
6 -16.7081 1.00000
7 -16.4245 1.00000
8 -14.1567 1.00000
9 -12.9139 1.00000
10 -11.8432 1.00000
11 -11.5816 1.00000
12 -11.3794 1.00000
13 -10.8760 1.00000
14 -10.8379 1.00000
15 -10.6790 1.00000
16 -10.4808 1.00000
17 -10.4242 1.00000
18 -10.2242 1.00000
19 -9.6619 1.00000
20 -8.3073 1.00000
21 -7.7600 1.00000
22 -7.5586 1.00000
23 -6.8960 1.00000
24 -6.8094 1.00000
25 -6.6789 1.00014
26 -6.6081 1.00081
27 -6.2598 0.99906
28 -1.6125 -0.00000
29 -0.5438 0.00000
30 -0.1788 0.00000
31 -0.1582 0.00000
32 0.0459 0.00000
33 0.0986 0.00000
34 0.1100 0.00000
35 0.2327 0.00000
36 0.2932 0.00000
37 0.3006 0.00000
38 0.3694 0.00000
39 0.4536 0.00000
40 0.4602 0.00000
41 0.4647 0.00000
42 0.4770 0.00000
43 0.5056 0.00000
44 0.5180 0.00000
45 0.5532 0.00000
46 0.5946 0.00000
47 0.6475 0.00000
48 0.6639 0.00000
49 0.6856 0.00000
50 0.7078 0.00000
51 0.7526 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 -25.4653 1.00000
2 -24.8037 1.00000
3 -24.7731 1.00000
4 -18.7810 1.00000
5 -17.1311 1.00000
6 -16.7081 1.00000
7 -16.4245 1.00000
8 -14.1567 1.00000
9 -12.9139 1.00000
10 -11.8432 1.00000
11 -11.5816 1.00000
12 -11.3794 1.00000
13 -10.8760 1.00000
14 -10.8379 1.00000
15 -10.6790 1.00000
16 -10.4808 1.00000
17 -10.4242 1.00000
18 -10.2242 1.00000
19 -9.6619 1.00000
20 -8.3073 1.00000
21 -7.7600 1.00000
22 -7.5586 1.00000
23 -6.8960 1.00000
24 -6.8094 1.00000
25 -6.6789 1.00014
26 -6.6080 1.00081
27 -6.2598 0.99905
28 -1.6124 -0.00000
29 -0.5437 0.00000
30 -0.1786 0.00000
31 -0.1581 0.00000
32 0.0459 0.00000
33 0.0987 0.00000
34 0.1100 0.00000
35 0.2328 0.00000
36 0.2932 0.00000
37 0.3007 0.00000
38 0.3695 0.00000
39 0.4537 0.00000
40 0.4602 0.00000
41 0.4647 0.00000
42 0.4770 0.00000
43 0.5056 0.00000
44 0.5181 0.00000
45 0.5533 0.00000
46 0.5946 0.00000
47 0.6475 0.00000
48 0.6640 0.00000
49 0.6857 0.00000
50 0.7078 0.00000
51 0.7527 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
19.639 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.009 0.021 -0.001
-0.004 -0.005 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
-0.007 -0.009 8.123 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 8.125 0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.555 -5.954 -0.684 1.224 -0.091 0.293 -0.517 0.040
-5.954 3.256 0.497 -0.902 0.066 -0.198 0.350 -0.028
-0.684 0.497 5.241 0.596 0.002 -1.644 -0.305 -0.004
1.224 -0.902 0.596 5.367 0.229 -0.305 -1.674 -0.113
-0.091 0.066 0.002 0.229 5.536 -0.004 -0.113 -1.782
0.293 -0.198 -1.644 -0.305 -0.004 0.540 0.133 0.001
-0.517 0.350 -0.305 -1.674 -0.113 0.133 0.544 0.048
0.040 -0.028 -0.004 -0.113 -1.782 0.001 0.048 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 1115.15932 2193.07310 1319.38306 -78.65038 -225.31304 -228.97818
Hartree 1697.94845 2777.80724 2069.38186 -76.94952 -196.67261 -194.46676
E(xc) -215.76473 -215.41981 -215.60387 0.19854 -0.02474 0.03680
Local -3373.03549 -5537.73533 -3962.42702 153.68725 424.22246 422.62150
n-local -88.52414 -93.39336 -95.35940 -2.65966 -1.57473 -1.78758
augment 13.77180 15.20467 15.63286 0.70681 0.21359 0.38675
Kinetic 846.47365 856.39420 864.83126 3.66105 -0.90365 2.14912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0269942 -3.1251480 -3.2170883 -0.0059083 -0.0527109 -0.0383498
in kB -0.4041485 -0.4172534 -0.4295288 -0.0007888 -0.0070377 -0.0051203
external PRESSURE = -0.4169769 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.705E+01 -.349E+02 0.519E+02 0.707E+01 0.357E+02 -.540E+02 -.247E-01 -.743E+00 0.213E+01 -.109E-02 -.129E-02 -.111E-02
0.204E+02 -.378E+01 0.142E+03 -.211E+02 0.143E+01 -.140E+03 0.658E+00 0.233E+01 -.221E+01 0.128E-02 -.312E-02 0.455E-03
-.645E+02 -.183E+03 0.908E+02 0.646E+02 0.184E+03 -.909E+02 -.162E+00 -.419E+00 0.154E+00 0.966E-03 0.363E-03 -.320E-02
0.772E+02 0.215E+03 -.790E+02 -.788E+02 -.220E+03 0.830E+02 0.152E+01 0.502E+01 -.394E+01 -.238E-02 0.341E-02 -.345E-02
-.230E+03 0.758E+02 0.259E+02 0.236E+03 -.783E+02 -.282E+02 -.567E+01 0.254E+01 0.239E+01 0.317E-03 0.218E-02 0.341E-02
0.219E+03 -.994E+02 -.346E+02 -.225E+03 0.102E+03 0.338E+02 0.623E+01 -.215E+01 0.768E+00 -.808E-03 -.528E-02 -.124E-02
0.202E+02 0.187E+02 0.804E+02 -.220E+02 -.211E+02 -.852E+02 0.174E+01 0.242E+01 0.473E+01 0.517E-03 -.499E-03 -.278E-04
-.117E+02 -.493E+02 0.629E+02 0.121E+02 0.521E+02 -.678E+02 -.444E+00 -.280E+01 0.491E+01 -.426E-05 -.353E-03 0.252E-03
-.310E+02 -.618E+02 -.303E+02 0.329E+02 0.645E+02 0.349E+02 -.187E+01 -.275E+01 -.463E+01 0.143E-03 0.170E-03 -.385E-03
-.404E+02 0.695E+02 -.241E+02 0.450E+02 -.725E+02 0.254E+02 -.455E+01 0.294E+01 -.128E+01 -.831E-04 0.609E-05 -.114E-02
0.415E+02 0.184E+02 -.684E+02 -.438E+02 -.165E+02 0.731E+02 0.226E+01 -.185E+01 -.476E+01 -.124E-03 0.786E-03 -.844E-03
0.534E+02 0.670E+02 0.221E+02 -.571E+02 -.705E+02 -.247E+02 0.370E+01 0.345E+01 0.254E+01 -.714E-03 0.886E-03 -.580E-03
-.331E+02 0.760E+02 0.834E+01 0.326E+02 -.815E+02 -.897E+01 0.494E+00 0.550E+01 0.616E+00 0.320E-03 -.563E-04 0.126E-02
-.551E+02 -.139E+02 0.598E+02 0.563E+02 0.162E+02 -.648E+02 -.126E+01 -.224E+01 0.495E+01 -.193E-03 -.691E-04 -.195E-03
-.795E+02 -.310E+01 -.403E+02 0.838E+02 0.411E+01 0.438E+02 -.430E+01 -.102E+01 -.355E+01 -.408E-03 0.100E-02 -.191E-03
0.769E+02 0.328E+02 0.252E+01 -.803E+02 -.371E+02 -.348E+01 0.339E+01 0.430E+01 0.960E+00 0.331E-03 -.732E-03 0.532E-03
0.474E+02 -.436E+02 -.607E+02 -.492E+02 0.463E+02 0.653E+02 0.177E+01 -.266E+01 -.467E+01 -.157E-03 -.332E-03 0.273E-03
0.406E+02 -.588E+02 0.416E+02 -.409E+02 0.624E+02 -.458E+02 0.383E+00 -.354E+01 0.428E+01 -.222E-03 -.112E-02 -.789E-03
0.873E+02 0.146E+03 0.207E+03 -.918E+02 -.146E+03 -.241E+03 0.445E+01 -.427E+00 0.343E+02 0.284E-03 0.158E-01 -.322E-02
-.150E+03 -.444E+02 -.204E+03 0.147E+03 0.571E+02 0.237E+03 0.327E+01 -.127E+02 -.326E+02 -.101E-01 -.854E-03 -.926E-02
0.257E+02 -.114E+03 -.229E+03 -.719E+01 0.118E+03 0.259E+03 -.186E+02 -.418E+01 -.297E+02 0.971E-02 -.118E-01 -.128E-01
-----------------------------------------------------------------------------------------------
0.697E+01 0.896E+01 0.247E+02 -.142E-13 0.000E+00 0.568E-13 -.698E+01 -.899E+01 -.247E+02 -.243E-02 -.931E-03 -.322E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22850 10.45144 10.26548 0.001934 0.011053 0.006904
6.38806 11.40848 8.67772 -0.001141 -0.018224 0.007315
6.90212 12.64582 8.60882 0.004390 0.009954 0.006352
5.27297 7.94325 10.69022 -0.001143 -0.006898 0.004998
8.82799 9.70363 10.51064 -0.013352 0.009161 0.000156
3.96266 11.62476 11.18590 0.018915 0.003525 0.003772
6.04761 10.93683 7.74830 -0.003445 -0.000121 -0.001801
6.98917 13.18994 7.66299 -0.001506 0.003755 0.001307
7.26163 13.17415 9.49804 -0.000391 -0.006256 -0.006901
6.17882 7.36585 10.94093 -0.007318 0.005549 -0.000200
4.82668 8.31770 11.62702 -0.002294 -0.006339 -0.001200
4.55371 7.27432 10.19605 0.001625 -0.005151 0.001871
8.72189 8.61225 10.38836 -0.000335 -0.005446 -0.006253
9.06912 10.14723 9.52947 0.004231 0.005966 -0.007689
9.66211 9.90044 11.19889 0.012587 -0.003699 0.006370
3.29677 10.76589 10.99387 -0.005943 0.003532 -0.002456
3.61905 12.14088 12.09406 0.000564 -0.004687 -0.006976
3.89183 12.32356 10.33445 0.000798 -0.000818 0.002622
5.58144 9.00660 9.78751 0.000457 0.011094 -0.001237
7.65235 10.27812 11.07528 -0.001006 -0.001551 -0.002549
5.30732 11.20420 11.40697 -0.007627 -0.004399 -0.004405
-----------------------------------------------------------------------------------
total drift: -0.010755 -0.029703 -0.006509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5519591974 eV
energy without entropy= -116.5643065826 energy(sigma->0) = -116.55607499
d Force = 0.5893404E-04[ 0.308E-04, 0.871E-04] d Energy = 0.5416644E-04 0.477E-05
d Force = 0.2414411E+00[ 0.242E+00, 0.241E+00] d Ewald = 0.2414411E+00-0.334E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000054 1 .order -0.000059 -0.000087 -0.000031
(g-gl).g = 0.260E-03 g.g = 0.237E-03 gl.gl = 0.304E-03
g(Force) = 0.237E-03 g(Stress)= 0.000E+00 ortho =-0.965E-05
gamma = 0.85451
trial = 0.38147
opt step = 0.59001 (harmonic = 0.59001) maximal distance =0.00187087
next E = -116.551972 (d E = -0.00007)
--------------------------------------------------------------------------------------------------------
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 1.449 0.040 2.156
5 0.666 1.450 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 2.930 0.012 4.183
20 1.239 2.935 0.012 4.187
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): 25393.455
User time (sec): 19857.399
System time (sec): 5536.057
Elapsed time (sec): 25502.935
Maximum memory used (kb): 1481060.
Average memory used (kb): N/A
Minor page faults: 17795440
Major page faults: 0
Voluntary context switches: 795906