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 13:07:54
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = vinyl-trimethoxy-silane break CH3 from OCH3
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.32 0.73
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: vinyl-trimethoxy-silane break CH3 from O
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 0.811 0.490 0.485- 13 1.09 14 1.09 15 1.09
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 0.845 0.473 0.485- 5 1.09
14 0.804 0.515 0.438- 5 1.09
15 0.806 0.525 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- 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
0.810849910 0.489802680 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
0.845329540 0.472915120 0.485240300
0.803568800 0.514798140 0.437973540
0.805587320 0.524567280 0.526331800
0.104619360 0.569478150 0.512185330
0.151247060 0.586593200 0.564363880
0.154862510 0.600815970 0.476653850
0.199290480 0.404589580 0.531877670
0.265516330 0.464429000 0.493211490
0.157114010 0.498587650 0.505912900
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 52
number of dos NEDOS = 301 number of ions NIONS = 21
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1373 max aug-charges IRDMAX= 4213
dimension x,y,z NGX = 150 NGY = 98 NGZ = 98
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 196
support grid NGXF= 300 NGYF= 196 NGZF= 196
ions per type = 1 5 12 3
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 16.29 a.u.
SYSTEM = vinyl-trimethoxy-silane break CH3 from O
POSCAR = vinyl-trimethoxy-silane break CH3 from O
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
0.81084991 0.48980268 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
0.84532954 0.47291512 0.48524030
0.80356880 0.51479814 0.43797354
0.80558732 0.52456728 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
24.32549730 9.79605360 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
25.35988620 9.45830240 9.70480600
24.10706400 10.29596280 8.75947080
24.16761960 10.49134560 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 620650. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1706. 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) : 0.5008841E+03 (-0.8768151E+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 = 3734.87399111
-Hartree energ DENC = -5436.27146387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.77886028
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.00802922
eigenvalues EBANDS = -262.98300035
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 500.88405729 eV
energy without entropy = 500.89208651 energy(sigma->0) = 500.88673370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.2970085E+03 (-0.2714128E+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 = 3734.87399111
-Hartree energ DENC = -5436.27146387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.77886028
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.03006126
eigenvalues EBANDS = -559.96942973
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 203.87559587 eV
energy without entropy = 203.90565713 energy(sigma->0) = 203.88561629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2442789E+03 (-0.2351663E+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 = 3734.87399111
-Hartree energ DENC = -5436.27146387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.77886028
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.01010410
eigenvalues EBANDS = -804.28850989
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.40331893 eV
energy without entropy = -40.41342302 energy(sigma->0) = -40.40668696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5299604E+02 (-0.5127841E+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 = 3734.87399111
-Hartree energ DENC = -5436.27146387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.77886028
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00603937
eigenvalues EBANDS = -857.28048184
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.39935561 eV
energy without entropy = -93.40539497 energy(sigma->0) = -93.40136873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.1686894E+01 (-0.1679825E+01)
number of electron 53.9999994 magnetization 19.7225426
augmentation part 2.7732559 magnetization 17.9349485
Broyden mixing:
rms(total) = 0.29742E+01 rms(broyden)= 0.29722E+01
rms(prec ) = 0.30381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5436.27146387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.77886028
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00718689
eigenvalues EBANDS = -858.96852290
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.08624915 eV
energy without entropy = -95.09343604 energy(sigma->0) = -95.08864478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.5166431E+02 (-0.1391850E+02)
number of electron 53.9999992 magnetization 18.8933499
augmentation part 2.2265086 magnetization 15.2954805
Broyden mixing:
rms(total) = 0.18463E+01 rms(broyden)= 0.18445E+01
rms(prec ) = 0.18976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7388
0.7388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5556.58490073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.84153780
PAW double counting = 2477.45161064 -2469.32724374
entropy T*S EENTRO = -0.01917874
eigenvalues EBANDS = -739.83694803
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.42193913 eV
energy without entropy = -43.40276039 energy(sigma->0) = -43.41554622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2470052E+02 (-0.3696114E+01)
number of electron 53.9999981 magnetization 18.0195248
augmentation part 2.3885340 magnetization 15.6694899
Broyden mixing:
rms(total) = 0.13716E+01 rms(broyden)= 0.13695E+01
rms(prec ) = 0.14103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
0.9628 0.4770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5587.06876544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.40832004
PAW double counting = 2949.46441740 -2941.29074441
entropy T*S EENTRO = -0.00601872
eigenvalues EBANDS = -715.68285393
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.12246141 eV
energy without entropy = -68.11644268 energy(sigma->0) = -68.12045517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7634616E+01 (-0.9531854E+00)
number of electron 53.9999984 magnetization 16.6776924
augmentation part 2.3500615 magnetization 14.4735773
Broyden mixing:
rms(total) = 0.73845E+00 rms(broyden)= 0.73710E+00
rms(prec ) = 0.75166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8377
1.2257 0.7475 0.5399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5611.33943548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.61371314
PAW double counting = 3309.92059985 -3301.82774324
entropy T*S EENTRO = -0.01227241
eigenvalues EBANDS = -693.16512327
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.75707775 eV
energy without entropy = -75.74480534 energy(sigma->0) = -75.75298695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9310010E+01 (-0.5215253E+00)
number of electron 53.9999981 magnetization 15.4851345
augmentation part 2.2300500 magnetization 13.5196696
Broyden mixing:
rms(total) = 0.52148E+00 rms(broyden)= 0.51937E+00
rms(prec ) = 0.53032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
1.5561 1.0026 0.5842 0.5842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5639.14583999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.32401963
PAW double counting = 3683.29286071 -3675.15633779
entropy T*S EENTRO = 0.01914516
eigenvalues EBANDS = -668.45411915
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.06708778 eV
energy without entropy = -85.08623294 energy(sigma->0) = -85.07346950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.5589310E+01 (-0.1521586E+00)
number of electron 53.9999982 magnetization 14.3575860
augmentation part 2.2649472 magnetization 12.4113663
Broyden mixing:
rms(total) = 0.31591E+00 rms(broyden)= 0.31553E+00
rms(prec ) = 0.31877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
1.9366 1.1770 0.5322 0.6328 0.6328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5646.92805375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.87207197
PAW double counting = 3841.97324601 -3833.70517171
entropy T*S EENTRO = 0.03024428
eigenvalues EBANDS = -661.95191784
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65639739 eV
energy without entropy = -90.68664167 energy(sigma->0) = -90.66647882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5181337E+01 (-0.1524309E+00)
number of electron 53.9999983 magnetization 13.3914252
augmentation part 2.2580187 magnetization 11.4590529
Broyden mixing:
rms(total) = 0.24623E+00 rms(broyden)= 0.24608E+00
rms(prec ) = 0.24895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
1.6562 1.6562 0.7619 0.7619 0.5594 0.5594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5653.83508048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.07114239
PAW double counting = 3899.13959551 -3890.82997040
entropy T*S EENTRO = 0.02583649
eigenvalues EBANDS = -656.46244125
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.83773408 eV
energy without entropy = -95.86357057 energy(sigma->0) = -95.84634625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2518735E+01 (-0.7014564E-01)
number of electron 53.9999982 magnetization 11.8257572
augmentation part 2.2515464 magnetization 9.9087028
Broyden mixing:
rms(total) = 0.19573E+00 rms(broyden)= 0.19562E+00
rms(prec ) = 0.19750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
2.0230 2.0230 0.8794 0.8794 0.5397 0.6287 0.6287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.31484647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.09583028
PAW double counting = 3878.97795077 -3870.63950897
entropy T*S EENTRO = 0.01906992
eigenvalues EBANDS = -655.54814836
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.35646916 eV
energy without entropy = -98.37553908 energy(sigma->0) = -98.36282580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3055950E+01 (-0.9700393E-01)
number of electron 53.9999983 magnetization 10.1090551
augmentation part 2.2508425 magnetization 8.2186621
Broyden mixing:
rms(total) = 0.14786E+00 rms(broyden)= 0.14763E+00
rms(prec ) = 0.14890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
2.4240 2.4240 1.0955 0.7161 0.7161 0.6261 0.6152 0.6152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5657.06699287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.60732918
PAW double counting = 3851.53225758 -3843.15891414
entropy T*S EENTRO = 0.01640633
eigenvalues EBANDS = -654.39568929
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.41241956 eV
energy without entropy = -101.42882589 energy(sigma->0) = -101.41788834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1813953E+01 (-0.6501656E-01)
number of electron 53.9999983 magnetization 8.3659634
augmentation part 2.2502592 magnetization 6.5087305
Broyden mixing:
rms(total) = 0.10956E+00 rms(broyden)= 0.10899E+00
rms(prec ) = 0.11027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
3.9722 2.2741 1.4138 0.7926 0.7926 0.7000 0.7000 0.5952 0.5952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5658.86253013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.08695305
PAW double counting = 3829.25253521 -3820.86262519
entropy T*S EENTRO = 0.01377712
eigenvalues EBANDS = -652.90766674
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.22637302 eV
energy without entropy = -103.24015014 energy(sigma->0) = -103.23096540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1083483E+01 (-0.3188326E-01)
number of electron 53.9999982 magnetization 7.3018068
augmentation part 2.2492565 magnetization 5.5053451
Broyden mixing:
rms(total) = 0.81749E-01 rms(broyden)= 0.81335E-01
rms(prec ) = 0.82032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
4.5628 1.9238 1.9238 0.9353 0.9353 0.6657 0.6657 0.5705 0.5705 0.6369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5659.44010970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.09696388
PAW double counting = 3813.02824603 -3804.61985284
entropy T*S EENTRO = 0.01236458
eigenvalues EBANDS = -652.44065173
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.30985613 eV
energy without entropy = -104.32222071 energy(sigma->0) = -104.31397765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5539244E+00 (-0.7864841E-02)
number of electron 53.9999982 magnetization 6.1005807
augmentation part 2.2430599 magnetization 4.3629911
Broyden mixing:
rms(total) = 0.65994E-01 rms(broyden)= 0.65698E-01
rms(prec ) = 0.66501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
5.7685 1.9737 1.9737 1.2205 1.0765 0.9055 0.6807 0.6807 0.5731 0.6218
0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5659.90367170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.58721090
PAW double counting = 3814.84378726 -3806.44184939
entropy T*S EENTRO = 0.01274761
eigenvalues EBANDS = -652.01518887
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.86378054 eV
energy without entropy = -104.87652815 energy(sigma->0) = -104.86802974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6545310E+00 (-0.6625935E-02)
number of electron 53.9999982 magnetization 5.2697095
augmentation part 2.2437571 magnetization 3.5597063
Broyden mixing:
rms(total) = 0.47862E-01 rms(broyden)= 0.47496E-01
rms(prec ) = 0.47950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
6.6532 2.2200 2.2200 1.1989 1.1989 0.8300 0.8300 0.6842 0.6842 0.6073
0.6073 0.5739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5658.89206851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.88483737
PAW double counting = 3805.83477066 -3797.42972615
entropy T*S EENTRO = 0.01328057
eigenvalues EBANDS = -652.98258919
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.51831158 eV
energy without entropy = -105.53159215 energy(sigma->0) = -105.52273844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3456621E+00 (-0.1344600E-02)
number of electron 53.9999982 magnetization 4.6741246
augmentation part 2.2441449 magnetization 2.9617161
Broyden mixing:
rms(total) = 0.39184E-01 rms(broyden)= 0.39085E-01
rms(prec ) = 0.39441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
7.0857 2.1213 2.1213 1.3805 1.3805 0.9526 0.6936 0.6936 0.7620 0.7620
0.6089 0.6089 0.5746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5658.46275785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.53757812
PAW double counting = 3808.73742484 -3800.33290038
entropy T*S EENTRO = 0.01298539
eigenvalues EBANDS = -653.40948745
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.86397367 eV
energy without entropy = -105.87695906 energy(sigma->0) = -105.86830214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2017169E+00 (-0.4347061E-03)
number of electron 53.9999982 magnetization 3.7518201
augmentation part 2.2437505 magnetization 2.0424893
Broyden mixing:
rms(total) = 0.30318E-01 rms(broyden)= 0.30310E-01
rms(prec ) = 0.30512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
7.7837 2.5325 2.3739 1.6066 1.2386 1.2386 0.8469 0.8469 0.6892 0.6892
0.7199 0.6038 0.6038 0.5690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5657.87236151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.32316462
PAW double counting = 3808.51405937 -3800.11281680
entropy T*S EENTRO = 0.01321169
eigenvalues EBANDS = -653.98413159
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.06569056 eV
energy without entropy = -106.07890225 energy(sigma->0) = -106.07009446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2140369E+00 (-0.4494710E-03)
number of electron 53.9999982 magnetization 3.2920972
augmentation part 2.2433785 magnetization 1.5809080
Broyden mixing:
rms(total) = 0.23437E-01 rms(broyden)= 0.23420E-01
rms(prec ) = 0.23637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
8.5059 3.5110 2.1563 1.6087 1.6087 1.3723 0.8834 0.8191 0.8191 0.6876
0.6876 0.6120 0.6120 0.6566 0.5741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5656.94423365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.08853163
PAW double counting = 3810.79970711 -3802.40124747
entropy T*S EENTRO = 0.01322627
eigenvalues EBANDS = -654.88889501
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.27972746 eV
energy without entropy = -106.29295373 energy(sigma->0) = -106.28413622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.9272563E-01 (-0.1818451E-03)
number of electron 53.9999982 magnetization 2.7389446
augmentation part 2.2435032 magnetization 1.0270883
Broyden mixing:
rms(total) = 0.18311E-01 rms(broyden)= 0.18288E-01
rms(prec ) = 0.18544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7526
9.1941 4.2584 1.9800 1.9800 1.6714 1.6714 0.8581 0.8581 0.8676 0.8676
0.6920 0.6920 0.5699 0.6021 0.6021 0.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5656.54601373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.99004438
PAW double counting = 3812.75398306 -3804.35596998
entropy T*S EENTRO = 0.01335240
eigenvalues EBANDS = -655.28103286
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.37245309 eV
energy without entropy = -106.38580548 energy(sigma->0) = -106.37690389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9021449E-01 (-0.2742719E-03)
number of electron 53.9999982 magnetization 2.3868774
augmentation part 2.2435045 magnetization 0.6742461
Broyden mixing:
rms(total) = 0.10714E-01 rms(broyden)= 0.10651E-01
rms(prec ) = 0.10776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9001
11.0868 5.1169 2.2865 2.2865 1.6222 1.6222 1.0254 0.8955 0.8955 0.6943
0.6943 0.8263 0.8263 0.5685 0.5991 0.5991 0.6562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5656.01624726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.88930614
PAW double counting = 3812.54603224 -3804.14677342
entropy T*S EENTRO = 0.01355929
eigenvalues EBANDS = -655.80172823
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.46266758 eV
energy without entropy = -106.47622687 energy(sigma->0) = -106.46718734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4106816E-01 (-0.5527735E-04)
number of electron 53.9999982 magnetization 2.2802614
augmentation part 2.2435945 magnetization 0.5672061
Broyden mixing:
rms(total) = 0.83232E-02 rms(broyden)= 0.83007E-02
rms(prec ) = 0.84393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9277
12.0346 5.4528 2.3180 2.3180 1.6341 1.6341 1.2782 0.9573 0.9573 0.7970
0.7970 0.6941 0.6941 0.7217 0.6032 0.6032 0.5694 0.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.74335048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.84491578
PAW double counting = 3812.22549571 -3803.82566864
entropy T*S EENTRO = 0.01363531
eigenvalues EBANDS = -656.07194707
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.50373574 eV
energy without entropy = -106.51737105 energy(sigma->0) = -106.50828084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1166403E-01 (-0.1025773E-04)
number of electron 53.9999982 magnetization 2.1218731
augmentation part 2.2434628 magnetization 0.4085173
Broyden mixing:
rms(total) = 0.61082E-02 rms(broyden)= 0.61054E-02
rms(prec ) = 0.61962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
12.7506 5.7747 2.5994 1.9878 1.9878 1.7003 1.7003 0.9859 0.9859 1.0077
0.8110 0.8110 0.6939 0.6939 0.7148 0.6019 0.6019 0.5691 0.6296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.73266080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.83730258
PAW double counting = 3812.57404733 -3804.17441794
entropy T*S EENTRO = 0.01361570
eigenvalues EBANDS = -656.08647031
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.51539977 eV
energy without entropy = -106.52901548 energy(sigma->0) = -106.51993834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1172192E-01 (-0.1600642E-04)
number of electron 53.9999982 magnetization 2.0471322
augmentation part 2.2434147 magnetization 0.3338561
Broyden mixing:
rms(total) = 0.38141E-02 rms(broyden)= 0.38111E-02
rms(prec ) = 0.38743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0239
13.3411 6.1270 3.2351 2.0957 2.0957 1.7320 1.7320 1.2190 0.9810 0.9810
0.6939 0.6939 0.8047 0.8047 0.7816 0.7597 0.6019 0.6019 0.5696 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.67613278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.82910399
PAW double counting = 3812.26417755 -3803.86388476
entropy T*S EENTRO = 0.01363145
eigenvalues EBANDS = -656.14720080
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.52712169 eV
energy without entropy = -106.54075314 energy(sigma->0) = -106.53166551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4066245E-02 (-0.9178401E-05)
number of electron 53.9999982 magnetization 2.0000220
augmentation part 2.2435996 magnetization 0.2869008
Broyden mixing:
rms(total) = 0.28276E-02 rms(broyden)= 0.28231E-02
rms(prec ) = 0.28619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0482
13.7044 6.5793 3.6910 2.1640 2.1640 1.6520 1.6520 1.6039 1.0025 1.0025
0.6941 0.6941 0.8376 0.8376 0.8232 0.8232 0.6946 0.6021 0.6021 0.5696
0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.63180840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.82557723
PAW double counting = 3811.92545091 -3803.52505743
entropy T*S EENTRO = 0.01364521
eigenvalues EBANDS = -656.19217911
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.53118794 eV
energy without entropy = -106.54483315 energy(sigma->0) = -106.53573634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7386205E-02 (-0.4867314E-05)
number of electron 53.9999982 magnetization 1.9669860
augmentation part 2.2434988 magnetization 0.2541050
Broyden mixing:
rms(total) = 0.18491E-02 rms(broyden)= 0.18457E-02
rms(prec ) = 0.18742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0974
14.0502 7.2145 4.2783 2.4851 2.0865 1.7161 1.7161 1.6291 1.2651 1.0535
0.9403 0.9403 0.8090 0.8090 0.6941 0.6941 0.6899 0.6899 0.6013 0.6013
0.5699 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.60947540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.81905556
PAW double counting = 3811.83864989 -3803.43830990
entropy T*S EENTRO = 0.01366981
eigenvalues EBANDS = -656.21534776
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.53857414 eV
energy without entropy = -106.55224395 energy(sigma->0) = -106.54313075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9127227E-02 (-0.3327806E-05)
number of electron 53.9999982 magnetization 1.9551359
augmentation part 2.2435373 magnetization 0.2424900
Broyden mixing:
rms(total) = 0.12146E-02 rms(broyden)= 0.12118E-02
rms(prec ) = 0.12308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1099
14.2818 7.7123 4.5916 2.6858 2.1642 1.6988 1.6988 1.5976 1.5976 0.9793
0.9793 0.9717 0.6941 0.6941 0.8116 0.8116 0.7514 0.7514 0.6014 0.6014
0.5699 0.6687 0.6140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.58851924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.81045380
PAW double counting = 3811.80798857 -3803.40784484
entropy T*S EENTRO = 0.01370806
eigenvalues EBANDS = -656.23667137
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.54770137 eV
energy without entropy = -106.56140943 energy(sigma->0) = -106.55227072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5552121E-02 (-0.8789725E-06)
number of electron 53.9999982 magnetization 1.9438664
augmentation part 2.2435885 magnetization 0.2311493
Broyden mixing:
rms(total) = 0.91574E-03 rms(broyden)= 0.91450E-03
rms(prec ) = 0.92903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1153
14.4361 8.0105 4.8835 2.7660 2.0789 2.0789 1.6588 1.6588 1.6480 1.1119
1.1119 0.9114 0.9114 0.8150 0.8150 0.6941 0.6941 0.7213 0.7213 0.6020
0.6020 0.5697 0.6238 0.6418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.58356259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.80522290
PAW double counting = 3811.85061100 -3803.45060553
entropy T*S EENTRO = 0.01371049
eigenvalues EBANDS = -656.24181342
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.55325349 eV
energy without entropy = -106.56696398 energy(sigma->0) = -106.55782366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6869764E-02 (-0.1118795E-05)
number of electron 53.9999982 magnetization 1.9358219
augmentation part 2.2435497 magnetization 0.2231421
Broyden mixing:
rms(total) = 0.59249E-03 rms(broyden)= 0.59236E-03
rms(prec ) = 0.60029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1460
14.5848 8.3796 5.3049 3.0180 2.6021 1.8531 1.8531 1.7126 1.7126 1.3250
1.0450 1.0450 0.6941 0.6941 0.8158 0.8158 0.8452 0.8452 0.7385 0.7385
0.6020 0.6020 0.5697 0.6245 0.6292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.57799186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79858006
PAW double counting = 3811.87783991 -3803.47794786
entropy T*S EENTRO = 0.01372240
eigenvalues EBANDS = -656.24750957
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.56012326 eV
energy without entropy = -106.57384565 energy(sigma->0) = -106.56469739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4698814E-02 (-0.1227458E-05)
number of electron 53.9999982 magnetization 1.9323178
augmentation part 2.2435561 magnetization 0.2195897
Broyden mixing:
rms(total) = 0.37501E-03 rms(broyden)= 0.37483E-03
rms(prec ) = 0.38147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1785
14.7073 8.7873 5.7995 3.5514 2.8016 1.8825 1.8208 1.8208 1.6561 1.6561
1.0420 1.0420 0.9106 0.9106 0.6941 0.6941 0.8157 0.8157 0.7317 0.7317
0.7421 0.6019 0.6019 0.5697 0.6162 0.6383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.56817895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79379590
PAW double counting = 3811.92412068 -3803.52422592
entropy T*S EENTRO = 0.01372993
eigenvalues EBANDS = -656.25724736
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.56482207 eV
energy without entropy = -106.57855200 energy(sigma->0) = -106.56939872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1857074E-02 (-0.7585066E-06)
number of electron 53.9999982 magnetization 1.9309096
augmentation part 2.2435721 magnetization 0.2181263
Broyden mixing:
rms(total) = 0.22066E-03 rms(broyden)= 0.22017E-03
rms(prec ) = 0.22701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2049
14.7955 9.2433 6.2332 4.0678 2.6573 2.2691 1.8497 1.8497 1.6832 1.6832
1.0891 1.0891 1.0250 0.9061 0.9061 0.6941 0.6941 0.8165 0.8165 0.7243
0.7243 0.6019 0.6019 0.5698 0.6852 0.6432 0.6132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.55738272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79163293
PAW double counting = 3811.91992416 -3803.51996059
entropy T*S EENTRO = 0.01373760
eigenvalues EBANDS = -656.26781418
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.56667914 eV
energy without entropy = -106.58041675 energy(sigma->0) = -106.57125835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7758507E-03 (-0.4046286E-06)
number of electron 53.9999982 magnetization 1.9302056
augmentation part 2.2435527 magnetization 0.2174132
Broyden mixing:
rms(total) = 0.11705E-03 rms(broyden)= 0.11632E-03
rms(prec ) = 0.12134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2098
14.8698 9.5953 6.6013 4.3051 2.5924 2.5924 1.8662 1.8662 1.6784 1.6784
1.3104 1.0447 1.0447 0.9452 0.9452 0.6941 0.6941 0.8147 0.8147 0.7296
0.7296 0.7671 0.6019 0.6019 0.5698 0.6730 0.6347 0.6136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.55065395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79079036
PAW double counting = 3811.92266029 -3803.52266743
entropy T*S EENTRO = 0.01374439
eigenvalues EBANDS = -656.27451231
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.56745500 eV
energy without entropy = -106.58119939 energy(sigma->0) = -106.57203646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2897099E-03 (-0.1368027E-06)
number of electron 53.9999982 magnetization 1.9299691
augmentation part 2.2435493 magnetization 0.2171746
Broyden mixing:
rms(total) = 0.72787E-04 rms(broyden)= 0.72687E-04
rms(prec ) = 0.77973E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2036
14.9009 9.7744 6.7722 4.4148 2.6938 2.6938 1.9172 1.7809 1.7809 1.6599
1.6599 1.0583 1.0583 1.0350 0.9054 0.9054 0.6941 0.6941 0.8169 0.8169
0.7312 0.7312 0.6018 0.6018 0.5697 0.7075 0.6846 0.6272 0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.54666809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79044659
PAW double counting = 3811.91919821 -3803.51918545
entropy T*S EENTRO = 0.01374779
eigenvalues EBANDS = -656.27846741
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.56774471 eV
energy without entropy = -106.58149249 energy(sigma->0) = -106.57232730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1582971E-03 (-0.9424948E-07)
number of electron 53.9999982 magnetization 1.9298849
augmentation part 2.2435519 magnetization 0.2170900
Broyden mixing:
rms(total) = 0.39638E-04 rms(broyden)= 0.39573E-04
rms(prec ) = 0.44567E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2073
14.9194 9.9100 6.8843 4.6246 2.8515 2.8515 2.1909 1.8556 1.8556 1.6737
1.6737 1.1858 1.0730 1.0730 0.9427 0.9427 0.6941 0.6941 0.8156 0.8156
0.8271 0.7411 0.7411 0.6018 0.6018 0.5697 0.7063 0.6579 0.6163 0.6268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.54381501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79025053
PAW double counting = 3811.91473157 -3803.51471097
entropy T*S EENTRO = 0.01375107
eigenvalues EBANDS = -656.28129385
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.56790300 eV
energy without entropy = -106.58165407 energy(sigma->0) = -106.57248669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8254044E-04 (-0.5916354E-07)
number of electron 53.9999982 magnetization 1.9298697
augmentation part 2.2435531 magnetization 0.2170705
Broyden mixing:
rms(total) = 0.20798E-04 rms(broyden)= 0.20701E-04
rms(prec ) = 0.25936E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1873
14.9227 9.9831 6.9253 4.8349 3.2071 2.5049 2.5049 1.8453 1.8453 1.6719
1.6719 1.3203 1.0273 1.0273 0.9900 0.9438 0.9438 0.6941 0.6941 0.8170
0.8170 0.7350 0.7350 0.7677 0.7188 0.6019 0.6019 0.5698 0.6492 0.6168
0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.54111229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79014195
PAW double counting = 3811.91006799 -3803.51004497
entropy T*S EENTRO = 0.01375391
eigenvalues EBANDS = -656.28397579
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.56798554 eV
energy without entropy = -106.58173945 energy(sigma->0) = -106.57257018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1841495E-04 (-0.2147795E-07)
number of electron 53.9999982 magnetization 1.9298522
augmentation part 2.2435527 magnetization 0.2170502
Broyden mixing:
rms(total) = 0.13501E-04 rms(broyden)= 0.13462E-04
rms(prec ) = 0.18822E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1802
14.9268 10.0021 6.9738 4.9244 3.4890 2.5564 2.5564 1.8562 1.8562 1.6612
1.6612 1.6881 1.0935 1.0935 0.9946 0.9946 0.9356 0.9356 0.6941 0.6941
0.8164 0.8164 0.7410 0.7410 0.7385 0.6019 0.6019 0.5697 0.6781 0.6461
0.6145 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.53967615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79011493
PAW double counting = 3811.90949168 -3803.50946911
entropy T*S EENTRO = 0.01375550
eigenvalues EBANDS = -656.28540447
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.56800396 eV
energy without entropy = -106.58175946 energy(sigma->0) = -106.57258912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9487419E-05 (-0.1084797E-07)
number of electron 53.9999982 magnetization 1.9298522
augmentation part 2.2435527 magnetization 0.2170502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3734.87399111
-Hartree energ DENC = -5655.53828183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79010311
PAW double counting = 3811.90863068 -3803.50860909
entropy T*S EENTRO = 0.01375716
eigenvalues EBANDS = -656.28679714
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.56801345 eV
energy without entropy = -106.58177061 energy(sigma->0) = -106.57259917
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.8124 2 -59.8567 3 -59.4503 4 -59.2165 5 -58.5794
6 -59.8300 7 -42.9054 8 -42.7431 9 -42.5798 10 -41.7152
11 -42.0684 12 -41.6636 13 -42.0040 14 -41.9934 15 -41.9797
16 -42.4175 17 -42.6271 18 -42.5468 19 -80.0468 20 -80.0802
21 -80.6102
E-fermi : -5.6893 XC(G=0): -0.2796 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9809 1.00000
2 -23.7677 1.00000
3 -22.6806 1.00000
4 -19.2293 1.00000
5 -17.0428 1.00000
6 -16.9917 1.00000
7 -16.3752 1.00000
8 -15.0224 1.00000
9 -12.9694 1.00000
10 -11.8584 1.00000
11 -11.4522 1.00000
12 -11.1276 1.00000
13 -10.8609 1.00000
14 -10.4673 1.00000
15 -10.1952 1.00000
16 -9.8008 1.00000
17 -9.7841 1.00000
18 -9.7838 1.00000
19 -9.5236 1.00000
20 -8.3576 1.00000
21 -8.1204 1.00000
22 -7.5335 1.00000
23 -7.0495 1.00000
24 -6.8995 1.00000
25 -6.6750 1.00000
26 -6.3159 1.00004
27 -6.1619 1.00209
28 -5.8311 0.96286
29 -5.0718 -0.00006
30 -2.1114 -0.00000
31 -0.6807 -0.00000
32 -0.4644 -0.00000
33 -0.3816 -0.00000
34 -0.1559 0.00000
35 -0.0183 0.00000
36 0.1637 0.00000
37 0.2032 0.00000
38 0.2449 0.00000
39 0.2768 0.00000
40 0.2923 0.00000
41 0.3458 0.00000
42 0.3717 0.00000
43 0.4012 0.00000
44 0.4434 0.00000
45 0.4654 0.00000
46 0.5071 0.00000
47 0.5365 0.00000
48 0.5771 0.00000
49 0.5895 0.00000
50 0.6060 0.00000
51 0.6509 0.00000
52 0.6739 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9681 1.00000
2 -23.7534 1.00000
3 -21.5754 1.00000
4 -19.0859 1.00000
5 -17.0302 1.00000
6 -16.3614 1.00000
7 -16.1644 1.00000
8 -14.9258 1.00000
9 -12.9141 1.00000
10 -11.8113 1.00000
11 -11.4337 1.00000
12 -11.1039 1.00000
13 -10.8384 1.00000
14 -10.3985 1.00000
15 -10.1461 1.00000
16 -9.7317 1.00000
17 -9.5128 1.00000
18 -9.4960 1.00000
19 -9.4039 1.00000
20 -8.0172 1.00000
21 -7.8719 1.00000
22 -7.1393 1.00000
23 -6.9498 1.00000
24 -6.4292 1.00000
25 -6.4176 1.00000
26 -5.9441 1.03511
27 -5.0689 -0.00005
28 -4.7373 -0.00000
29 -3.2417 -0.00000
30 -1.8651 -0.00000
31 -0.6605 -0.00000
32 -0.4255 -0.00000
33 -0.2328 0.00000
34 -0.1439 0.00000
35 -0.0069 0.00000
36 0.1719 0.00000
37 0.2132 0.00000
38 0.2679 0.00000
39 0.2864 0.00000
40 0.3130 0.00000
41 0.3585 0.00000
42 0.3742 0.00000
43 0.4451 0.00000
44 0.4741 0.00000
45 0.4782 0.00000
46 0.5129 0.00000
47 0.5514 0.00000
48 0.5808 0.00000
49 0.6000 0.00000
50 0.6155 0.00000
51 0.6460 0.00000
52 0.6780 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.722 27.524 0.018 0.037 -0.006 0.033 0.069 -0.010
27.524 38.417 0.025 0.051 -0.008 0.045 0.096 -0.014
0.018 0.025 4.354 0.001 0.000 8.125 0.002 0.001
0.037 0.051 0.001 4.361 0.000 0.002 8.137 0.001
-0.006 -0.008 0.000 0.000 4.351 0.001 0.001 8.119
0.033 0.045 8.125 0.002 0.001 15.170 0.004 0.001
0.069 0.096 0.002 8.137 0.001 0.004 15.192 0.001
-0.010 -0.014 0.001 0.001 8.119 0.001 0.001 15.160
pseudopotential strength for first ion, spin component: 2
19.722 27.525 0.016 0.036 -0.003 0.030 0.067 -0.006
27.525 38.419 0.023 0.050 -0.005 0.042 0.093 -0.009
0.016 0.023 4.353 0.001 0.000 8.123 0.002 0.001
0.036 0.050 0.001 4.360 0.001 0.002 8.136 0.001
-0.003 -0.005 0.000 0.001 4.354 0.001 0.001 8.124
0.030 0.042 8.123 0.002 0.001 15.166 0.004 0.001
0.067 0.093 0.002 8.136 0.001 0.004 15.191 0.002
-0.006 -0.009 0.001 0.001 8.124 0.001 0.002 15.168
total augmentation occupancy for first ion, spin component: 1
6.854 -3.183 -0.382 -1.985 -0.444 0.191 0.750 0.164
-3.183 1.779 0.374 1.207 0.336 -0.139 -0.392 -0.110
-0.382 0.374 3.807 -0.683 -0.047 -1.074 0.221 0.024
-1.985 1.207 -0.683 2.336 -0.198 0.213 -0.596 0.066
-0.444 0.336 -0.047 -0.198 3.788 0.026 0.073 -1.125
0.191 -0.139 -1.074 0.213 0.026 0.327 -0.063 -0.010
0.750 -0.392 0.221 -0.596 0.073 -0.063 0.175 -0.024
0.164 -0.110 0.024 0.066 -1.125 -0.010 -0.024 0.359
total augmentation occupancy for first ion, spin component: 2
0.001 -0.018 -0.001 0.003 -0.014 -0.004 -0.002 0.003
-0.018 0.031 0.021 0.002 -0.012 0.001 0.002 0.002
-0.001 0.021 0.022 0.005 -0.001 -0.000 0.001 0.001
0.003 0.002 0.005 -0.041 -0.017 -0.001 0.005 0.003
-0.014 -0.012 -0.001 -0.017 -0.031 0.001 0.002 -0.001
-0.004 0.001 -0.000 -0.001 0.001 -0.000 -0.000 -0.000
-0.002 0.002 0.001 0.005 0.002 -0.000 0.000 -0.000
0.003 0.002 0.001 0.003 -0.001 -0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1265.54715 2044.17307 425.15337 76.42688 -502.48701 -310.87597
Hartree 1846.19621 2562.17728 1247.15949 59.18576 -414.55678 -274.50329
E(xc) -211.96807 -212.14106 -212.65221 -0.05904 -0.08339 0.06726
Local -3682.98086 -5165.58270 -2239.96244 -138.37963 917.60867 588.45206
n-local -86.93871 -81.79029 -88.70113 -0.37239 -2.30152 -2.21915
augment 13.58408 11.87868 13.90950 0.33145 -0.04999 0.33460
Kinetic 850.21027 834.28469 849.33666 2.57646 -4.03674 -2.17701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4057832 -6.0561786 -4.8126142 -0.2905265 -5.9067669 -0.9214999
in kB -0.7217519 -0.8085893 -0.6425551 -0.0387896 -0.7886407 -0.1230339
external PRESSURE = -0.7242988 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.977E+02 -.469E+02 -.152E+03 0.990E+02 0.450E+02 0.141E+03 -.105E+01 -.387E+01 0.546E+01 -.249E-04 -.296E-04 0.671E-05
-.457E+02 -.480E+02 0.989E+02 0.470E+02 0.490E+02 -.991E+02 0.265E+01 0.281E+01 0.129E+00 -.161E-04 -.472E-04 0.481E-04
-.110E+03 -.175E+03 0.132E+02 0.111E+03 0.174E+03 -.141E+02 -.209E+01 -.122E+01 0.674E+00 -.318E-04 -.353E-04 0.352E-04
0.132E+03 0.137E+03 -.114E+03 -.136E+03 -.138E+03 0.116E+03 0.531E+01 0.687E+00 -.184E+01 0.561E-04 0.574E-04 -.208E-04
0.436E+02 0.371E+02 -.426E+01 -.446E+02 -.383E+02 0.444E+01 0.202E+01 0.263E+01 -.319E+00 0.566E-04 0.152E-04 -.273E-06
0.153E+03 -.163E+03 -.244E+02 -.155E+03 0.167E+03 0.243E+02 0.176E+01 -.538E+01 -.355E-01 0.414E-04 -.340E-04 0.271E-04
0.131E+02 -.455E+01 0.851E+02 -.155E+02 0.344E+01 -.902E+02 0.227E+01 0.903E+00 0.528E+01 -.350E-05 -.547E-05 0.162E-04
-.446E+01 -.690E+02 0.368E+02 0.369E+01 0.737E+02 -.402E+02 0.107E+01 -.460E+01 0.325E+01 -.816E-05 -.107E-04 0.874E-05
-.525E+02 -.324E+02 -.457E+02 0.556E+02 0.329E+02 0.499E+02 -.343E+01 -.301E+00 -.443E+01 -.156E-04 -.132E-04 0.126E-05
0.148E+02 0.720E+02 -.456E+02 -.146E+02 -.774E+02 0.486E+02 -.133E-01 0.501E+01 -.290E+01 0.695E-05 0.293E-04 -.103E-04
0.295E+02 -.201E+02 -.732E+02 -.306E+02 0.242E+02 0.771E+02 0.764E+00 -.431E+01 -.365E+01 0.124E-04 -.210E-06 -.166E-04
0.730E+02 0.322E+02 0.275E+02 -.775E+02 -.322E+02 -.315E+02 0.437E+01 -.611E-01 0.383E+01 0.268E-04 0.149E-04 0.115E-04
-.418E+02 0.176E+02 -.746E-01 0.473E+02 -.201E+02 0.158E+00 -.545E+01 0.166E+01 -.339E-02 0.510E-04 -.126E-04 0.512E-06
0.149E+02 -.217E+02 0.441E+02 -.165E+02 0.240E+02 -.494E+02 0.106E+01 -.269E+01 0.490E+01 0.278E-05 0.189E-04 -.350E-04
0.122E+02 -.308E+02 -.386E+02 -.135E+02 0.341E+02 0.433E+02 0.740E+00 -.368E+01 -.424E+01 0.524E-05 0.263E-04 0.314E-04
0.848E+02 -.221E+02 0.247E+01 -.909E+02 0.220E+02 -.283E+01 0.580E+01 -.133E+00 0.358E+00 0.213E-04 -.693E-05 0.647E-05
0.825E+01 -.487E+02 -.692E+02 -.674E+01 0.510E+02 0.746E+02 -.158E+01 -.195E+01 -.519E+01 0.932E-05 -.110E-04 -.555E-07
0.139E+02 -.656E+02 0.451E+02 -.120E+02 0.693E+02 -.493E+02 -.221E+01 -.342E+01 0.405E+01 0.841E-05 -.804E-05 0.777E-05
-.119E+03 0.263E+03 0.130E+02 0.141E+03 -.281E+03 -.318E+02 -.224E+02 0.191E+02 0.212E+02 -.609E-04 0.891E-04 0.690E-05
-.294E+03 0.902E+02 0.676E+02 0.311E+03 -.972E+02 -.779E+02 -.190E+02 0.899E+01 0.121E+02 -.147E-03 0.116E-04 0.846E-04
0.193E+03 0.569E+02 0.819E+02 -.201E+03 -.859E+02 -.932E+02 0.809E+01 0.321E+02 0.127E+02 0.590E-04 -.525E-04 0.596E-04
-----------------------------------------------------------------------------------------------
0.213E+02 -.422E+02 -.515E+02 -.114E-12 0.000E+00 0.142E-13 -.213E+02 0.422E+02 0.515E+02 0.495E-04 -.407E-05 0.269E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44727 9.86094 10.70129 0.221472 -5.804004 -5.185993
6.51739 11.20198 9.39888 3.968226 3.854940 -0.071432
7.20443 12.41264 9.64776 -1.152309 -2.513613 -0.134996
4.67563 7.91985 11.37009 1.301467 -0.499527 -0.373161
24.32550 9.79605 9.70171 1.053861 1.451182 -0.141961
4.22472 11.37261 10.30784 -0.340348 -1.405380 -0.084663
6.06644 11.04082 8.41659 -0.191392 -0.209922 0.240266
7.00989 13.28962 9.02725 0.296878 0.060773 -0.123515
7.86121 12.48565 10.53001 -0.317255 0.254594 -0.264780
4.68474 6.97851 11.91702 0.243476 -0.387191 0.151566
4.54537 8.74628 12.07153 -0.344490 -0.137340 0.190066
3.85115 7.91867 10.65599 -0.097552 -0.003849 -0.181820
25.35989 9.45830 9.70481 0.065948 -0.788021 0.079731
24.10706 10.29596 8.75947 -0.578099 -0.366025 -0.389278
24.16762 10.49135 10.52664 -0.544184 -0.297326 0.457077
3.13858 11.38956 10.24371 -0.387346 -0.209169 -0.007093
4.53741 11.73186 11.28728 -0.072323 0.351108 0.222315
4.64588 12.01632 9.53308 -0.290381 0.275604 -0.120098
5.97871 8.09179 10.63755 -0.864557 1.291415 2.435140
7.96549 9.28858 9.86423 -1.883658 2.012359 1.835874
4.71342 9.97175 10.11826 -0.087432 3.069393 1.466755
-----------------------------------------------------------------------------------
total drift: 0.012796 0.006545 -0.002537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -106.5680134454 eV
energy without entropy= -106.5817706071 energy(sigma->0) = -106.57259917
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4152459E+01 (-0.7199067E+02)
number of electron 53.9999994 magnetization 1.9368524
augmentation part 2.5356031 magnetization 0.0766925
free energy = -0.102415544902E+03 energy without entropy= -0.102437842114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2040595E+01 (-0.3047437E+01)
number of electron 53.9999998 magnetization 1.9407555
augmentation part 2.5794133 magnetization 0.1112380
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8771
0.8771
free energy = -0.104456140374E+03 energy without entropy= -0.104464737813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.2441804E+00 (-0.2308255E+00)
number of electron 53.9999995 magnetization 1.9453615
augmentation part 2.4763186 magnetization 0.1248343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
0.9767 0.9767
free energy = -0.104211959935E+03 energy without entropy= -0.104217771554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2432192E-01 (-0.6477274E-01)
number of electron 53.9999995 magnetization 1.9492669
augmentation part 2.4946956 magnetization 0.1247606
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
1.3691 0.9811 0.6406
free energy = -0.104236281851E+03 energy without entropy= -0.104242110207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2541802E-01 (-0.1128961E-01)
number of electron 53.9999995 magnetization 1.9541897
augmentation part 2.4806186 magnetization 0.1287280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
1.8221 1.0779 0.7253 0.7253
free energy = -0.104261699868E+03 energy without entropy= -0.104267519143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2354939E-01 (-0.4750291E-02)
number of electron 53.9999995 magnetization 1.9570126
augmentation part 2.4745139 magnetization 0.1331861
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
2.0062 1.1777 0.7382 0.7382 0.6934
free energy = -0.104285249253E+03 energy without entropy= -0.104291057115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1482265E-01 (-0.1208721E-02)
number of electron 53.9999995 magnetization 1.9600169
augmentation part 2.4787887 magnetization 0.1358627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
2.2512 1.1151 0.9769 0.7053 0.7053 0.6429
free energy = -0.104300071902E+03 energy without entropy= -0.104305882583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1170092E-01 (-0.1923810E-03)
number of electron 53.9999995 magnetization 1.9640506
augmentation part 2.4783201 magnetization 0.1393917
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
2.3889 1.2257 1.2257 0.7250 0.7250 0.8414 0.6320
free energy = -0.104311772824E+03 energy without entropy= -0.104317584498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1169864E-01 (-0.6912687E-04)
number of electron 53.9999995 magnetization 1.9676221
augmentation part 2.4776096 magnetization 0.1427474
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
2.4818 1.7639 1.1240 0.7269 0.7269 0.9052 0.7800 0.6276
free energy = -0.104323471465E+03 energy without entropy= -0.104329282879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.8141769E-02 (-0.3278852E-04)
number of electron 53.9999995 magnetization 1.9716215
augmentation part 2.4779013 magnetization 0.1465223
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
2.6213 1.9587 1.0411 1.0411 1.0449 0.7056 0.7056 0.6970 0.6244
free energy = -0.104331613233E+03 energy without entropy= -0.104337425068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6983084E-02 (-0.2537668E-04)
number of electron 53.9999995 magnetization 1.9758622
augmentation part 2.4780746 magnetization 0.1505781
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
2.8136 2.1361 1.2624 1.2624 0.9123 0.9123 0.7171 0.7171 0.6244 0.6802
free energy = -0.104338596317E+03 energy without entropy= -0.104344408190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5622956E-02 (-0.1752122E-04)
number of electron 53.9999995 magnetization 1.9809348
augmentation part 2.4781362 magnetization 0.1555367
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
3.2019 2.4510 1.7470 1.1285 1.0551 1.0551 0.7137 0.7137 0.7904 0.6233
0.6748
free energy = -0.104344219274E+03 energy without entropy= -0.104350031196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4821787E-02 (-0.1715621E-04)
number of electron 53.9999995 magnetization 1.9843780
augmentation part 2.4781260 magnetization 0.1588907
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
4.2469 2.5787 1.9420 1.0153 1.0153 1.0498 1.0498 0.7147 0.7147 0.7741
0.6267 0.6505
free energy = -0.104349041060E+03 energy without entropy= -0.104354853037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.2318971E-02 (-0.7107762E-05)
number of electron 53.9999995 magnetization 1.9870448
augmentation part 2.4780944 magnetization 0.1615113
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
5.1690 2.5972 1.9638 1.3144 1.1374 1.0414 1.0414 0.7152 0.7152 0.8567
0.7373 0.6306 0.6306
free energy = -0.104351360031E+03 energy without entropy= -0.104357172011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1373950E-02 (-0.2620271E-05)
number of electron 53.9999995 magnetization 1.9897299
augmentation part 2.4781229 magnetization 0.1641760
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
5.8248 2.5962 2.0006 1.8014 1.1675 1.0191 1.0191 0.9195 0.9195 0.7157
0.7157 0.6899 0.6256 0.6387
free energy = -0.104352733981E+03 energy without entropy= -0.104358546007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1090672E-02 (-0.1850438E-05)
number of electron 53.9999995 magnetization 1.9917159
augmentation part 2.4781489 magnetization 0.1661458
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5552
6.6372 2.8079 2.4712 1.8490 1.3371 1.0662 1.0662 0.7150 0.7150 0.9536
0.8852 0.8852 0.6829 0.6284 0.6284
free energy = -0.104353824654E+03 energy without entropy= -0.104359636680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5682926E-03 (-0.7157122E-06)
number of electron 53.9999995 magnetization 1.9931407
augmentation part 2.4781439 magnetization 0.1675631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6038
7.3152 3.2663 2.5069 1.8829 1.4872 1.0380 1.0380 1.0902 0.9605 0.9605
0.7151 0.7151 0.7556 0.6796 0.6245 0.6245
free energy = -0.104354392946E+03 energy without entropy= -0.104360204974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2824917E-03 (-0.3527701E-06)
number of electron 53.9999995 magnetization 1.9944967
augmentation part 2.4781283 magnetization 0.1689212
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
7.7573 3.6495 2.5397 2.0563 1.5058 1.3632 1.0765 1.0765 0.9559 0.9559
0.7152 0.7152 0.9394 0.7411 0.6644 0.6236 0.6236
free energy = -0.104354675438E+03 energy without entropy= -0.104360487462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1877620E-03 (-0.2083450E-06)
number of electron 53.9999995 magnetization 1.9956331
augmentation part 2.4781309 magnetization 0.1700603
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
8.2671 4.2495 2.6037 2.2852 1.7274 1.4679 1.0578 1.0578 1.0501 1.0501
0.7152 0.7152 0.9496 0.8443 0.7209 0.6558 0.6252 0.6252
free energy = -0.104354863200E+03 energy without entropy= -0.104360675213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1079717E-03 (-0.1233429E-06)
number of electron 53.9999995 magnetization 1.9963715
augmentation part 2.4781370 magnetization 0.1707986
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7330
8.6649 4.7532 2.6438 2.4577 1.9561 1.3044 1.0656 1.0656 1.1553 1.1269
0.9653 0.9653 0.7152 0.7152 0.7737 0.6977 0.6483 0.6237 0.6288
free energy = -0.104354971172E+03 energy without entropy= -0.104360783184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5684518E-04 (-0.5275313E-07)
number of electron 53.9999995 magnetization 1.9971578
augmentation part 2.4781343 magnetization 0.1715832
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7785
8.9745 5.3242 2.7619 2.6175 2.0437 1.4174 1.4174 1.1032 1.1032 1.0872
1.0872 0.7152 0.7152 0.9408 0.9408 0.7414 0.6867 0.6428 0.6251 0.6251
free energy = -0.104355028017E+03 energy without entropy= -0.104360840029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5252670E-04 (-0.4321141E-07)
number of electron 53.9999995 magnetization 1.9976793
augmentation part 2.4781284 magnetization 0.1721031
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8085
9.2091 5.8874 3.1684 2.5746 2.0706 1.8683 1.0738 1.0738 1.2021 1.2021
1.1901 0.9579 0.9579 0.7152 0.7152 0.8047 0.7415 0.6758 0.6242 0.6242
0.6417
free energy = -0.104355080544E+03 energy without entropy= -0.104360892555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3175606E-04 (-0.1956390E-07)
number of electron 53.9999995 magnetization 1.9981594
augmentation part 2.4781306 magnetization 0.1725824
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8336
9.4563 6.2520 3.6070 2.5036 2.2718 1.8382 1.4317 1.1749 1.1749 1.0183
1.0183 1.0587 1.0587 0.9942 0.7152 0.7152 0.7513 0.7513 0.6639 0.6208
0.6312 0.6312
free energy = -0.104355112300E+03 energy without entropy= -0.104360924310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2718779E-04 (-0.1386991E-07)
number of electron 53.9999995 magnetization 1.9985114
augmentation part 2.4781353 magnetization 0.1729340
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
9.7207 6.6306 3.9929 2.4487 2.4487 1.7246 1.6922 1.2533 1.2533 1.1302
1.1302 0.9937 0.9937 0.7152 0.7152 0.9393 0.8436 0.8152 0.7084 0.6653
0.6195 0.6279 0.6279
free energy = -0.104355139488E+03 energy without entropy= -0.104360951497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1850576E-04 (-0.6560118E-08)
number of electron 53.9999995 magnetization 1.9988791
augmentation part 2.4781342 magnetization 0.1733012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8808
9.9939 7.0180 4.2696 2.6902 2.4350 2.0588 1.3925 1.3925 1.1643 1.1643
1.1868 1.0107 1.0107 1.0358 1.0358 0.7152 0.7152 0.8138 0.8138 0.6920
0.6594 0.6261 0.6261 0.6192
free energy = -0.104355157993E+03 energy without entropy= -0.104360970002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1803317E-04 (-0.5303740E-08)
number of electron 53.9999995 magnetization 1.9991988
augmentation part 2.4781326 magnetization 0.1736201
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
10.3921 7.3909 4.6812 2.9860 2.4683 2.1415 1.5493 1.5493 1.2424 1.2424
1.1210 1.1210 1.0366 1.0366 0.7152 0.7152 0.9165 0.9165 0.8660 0.7499
0.6970 0.6505 0.6250 0.6250 0.6217
free energy = -0.104355176027E+03 energy without entropy= -0.104360988034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1420076E-04 (-0.3755509E-08)
number of electron 53.9999995 magnetization 1.9994775
augmentation part 2.4781322 magnetization 0.1738982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9599
10.8785 7.7082 5.1433 3.2024 2.5828 2.0041 2.0041 1.2296 1.2296 1.3155
1.2709 1.2709 1.0513 1.0513 0.9928 0.9928 0.7152 0.7152 0.8288 0.8288
0.7348 0.6865 0.6497 0.6247 0.6247 0.6204
free energy = -0.104355190227E+03 energy without entropy= -0.104361002234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1089348E-04 (-0.2277778E-08)
number of electron 53.9999995 magnetization 1.9997143
augmentation part 2.4781322 magnetization 0.1741346
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0218
11.5741 8.2050 5.6222 3.6132 2.6426 2.1459 2.1459 1.2485 1.2485 1.4504
1.4504 1.0622 1.0622 1.0839 1.0839 0.7152 0.7152 0.9586 0.9586 0.9105
0.7643 0.7363 0.6732 0.6493 0.6244 0.6244 0.6185
free energy = -0.104355201121E+03 energy without entropy= -0.104361013126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7821419E-05 (-0.1641039E-08)
number of electron 53.9999995 magnetization 1.9997143
augmentation part 2.4781322 magnetization 0.1741346
free energy = -0.104355208942E+03 energy without entropy= -0.104361020947E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3400 2 -59.7210 3 -59.3664 4 -59.6744 5 -58.5083
6 -59.6732 7 -42.2210 8 -42.2683 9 -42.4516 10 -41.8692
11 -41.5988 12 -41.4480 13 -42.0631 14 -42.0738 15 -42.1237
16 -42.0788 17 -41.5435 18 -41.4798 19 -81.1191 20 -79.4162
21 -80.7641
E-fermi : -5.0035 XC(G=0): -0.2690 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6868 1.00000
2 -25.9643 1.00000
3 -23.3304 1.00000
4 -20.8657 1.00000
5 -16.9872 1.00000
6 -16.9498 1.00000
7 -16.4536 1.00000
8 -14.1006 1.00000
9 -13.2929 1.00000
10 -12.4427 1.00000
11 -12.3055 1.00000
12 -11.8794 1.00000
13 -11.5233 1.00000
14 -11.0798 1.00000
15 -10.7156 1.00000
16 -10.3900 1.00000
17 -10.0414 1.00000
18 -10.0044 1.00000
19 -9.0799 1.00000
20 -8.6655 1.00000
21 -7.9150 1.00000
22 -7.7866 1.00000
23 -7.3095 1.00000
24 -7.1302 1.00000
25 -6.8539 1.00000
26 -6.3939 1.00000
27 -5.7720 1.00000
28 -5.1719 1.00002
29 -3.2342 -0.00000
30 -0.8089 -0.00000
31 -0.4441 -0.00000
32 -0.3274 -0.00000
33 -0.2748 -0.00000
34 -0.0326 -0.00000
35 0.0358 -0.00000
36 0.1958 -0.00000
37 0.2369 -0.00000
38 0.2836 -0.00000
39 0.3096 -0.00000
40 0.3609 0.00000
41 0.3698 0.00000
42 0.4028 0.00000
43 0.5179 0.00000
44 0.5251 0.00000
45 0.5352 0.00000
46 0.5741 0.00000
47 0.5935 0.00000
48 0.6147 0.00000
49 0.6397 0.00000
50 0.6556 0.00000
51 0.6982 0.00000
52 0.7319 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6347 1.00000
2 -25.8719 1.00000
3 -22.8109 1.00000
4 -20.6832 1.00000
5 -16.9635 1.00000
6 -16.4022 1.00000
7 -16.0597 1.00000
8 -13.8990 1.00000
9 -13.2325 1.00000
10 -12.2863 1.00000
11 -12.1102 1.00000
12 -11.7873 1.00000
13 -11.4435 1.00000
14 -10.9944 1.00000
15 -10.5619 1.00000
16 -10.3588 1.00000
17 -9.7730 1.00000
18 -9.7366 1.00000
19 -8.8289 1.00000
20 -8.4507 1.00000
21 -7.7842 1.00000
22 -7.6923 1.00000
23 -7.0787 1.00000
24 -6.7436 1.00000
25 -6.7022 1.00000
26 -6.3057 1.00000
27 -4.3441 -0.00002
28 -2.9755 -0.00000
29 -2.9275 -0.00000
30 -0.6971 -0.00000
31 -0.3426 -0.00000
32 -0.2454 -0.00000
33 -0.1731 -0.00000
34 0.0003 -0.00000
35 0.1150 -0.00000
36 0.1797 -0.00000
37 0.2298 -0.00000
38 0.2833 -0.00000
39 0.3011 -0.00000
40 0.3606 0.00000
41 0.3692 0.00000
42 0.4070 0.00000
43 0.4897 0.00000
44 0.5007 0.00000
45 0.5286 0.00000
46 0.5550 0.00000
47 0.5663 0.00000
48 0.5859 0.00000
49 0.6203 0.00000
50 0.6299 0.00000
51 0.6653 0.00000
52 0.7135 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.725 27.527 0.010 0.021 -0.018 0.018 0.038 -0.033
27.527 38.421 0.014 0.029 -0.024 0.026 0.053 -0.046
0.010 0.014 4.374 0.002 0.002 8.161 0.003 0.003
0.021 0.029 0.002 4.376 -0.002 0.003 8.164 -0.003
-0.018 -0.024 0.002 -0.002 4.372 0.003 -0.003 8.157
0.018 0.026 8.161 0.003 0.003 15.235 0.006 0.005
0.038 0.053 0.003 8.164 -0.003 0.006 15.240 -0.006
-0.033 -0.046 0.003 -0.003 8.157 0.005 -0.006 15.227
pseudopotential strength for first ion, spin component: 2
19.723 27.525 0.008 0.019 -0.017 0.015 0.035 -0.032
27.525 38.417 0.011 0.026 -0.024 0.020 0.048 -0.045
0.008 0.011 4.372 0.001 0.002 8.156 0.002 0.004
0.019 0.026 0.001 4.375 -0.002 0.002 8.162 -0.004
-0.017 -0.024 0.002 -0.002 4.373 0.004 -0.004 8.159
0.015 0.020 8.156 0.002 0.004 15.226 0.004 0.007
0.035 0.048 0.002 8.162 -0.004 0.004 15.237 -0.007
-0.032 -0.045 0.004 -0.004 8.159 0.007 -0.007 15.231
total augmentation occupancy for first ion, spin component: 1
12.529 -6.654 -3.471 -1.086 1.748 1.387 0.443 -0.727
-6.654 3.799 2.130 0.663 -0.919 -0.819 -0.251 0.401
-3.471 2.130 6.282 -0.966 0.524 -2.040 0.364 -0.188
-1.086 0.663 -0.966 2.827 -1.551 0.360 -0.758 0.580
1.748 -0.919 0.524 -1.551 7.662 -0.183 0.585 -2.581
1.387 -0.819 -2.040 0.360 -0.183 0.697 -0.130 0.066
0.443 -0.251 0.364 -0.758 0.585 -0.130 0.221 -0.224
-0.727 0.401 -0.188 0.580 -2.581 0.066 -0.224 0.911
total augmentation occupancy for first ion, spin component: 2
0.111 -0.079 0.048 -0.025 0.044 -0.023 0.009 -0.018
-0.079 0.059 -0.019 0.034 -0.041 0.014 -0.007 0.013
0.048 -0.019 0.065 0.007 -0.005 -0.018 0.006 -0.003
-0.025 0.034 0.007 0.017 -0.021 0.005 -0.007 0.008
0.044 -0.041 -0.005 -0.021 0.035 -0.003 0.008 -0.022
-0.023 0.014 -0.018 0.005 -0.003 0.007 -0.003 0.002
0.009 -0.007 0.006 -0.007 0.008 -0.003 0.003 -0.003
-0.018 0.013 -0.003 0.008 -0.022 0.002 -0.003 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1378.46202 2182.14159 342.78680 109.74093 -551.44615 -361.03970
Hartree 1909.44651 2626.61797 1266.70387 63.19536 -459.78560 -281.79838
E(xc) -216.34142 -216.04719 -216.81030 -0.10137 -0.18559 0.22657
Local -3848.80525 -5340.86609 -2195.61033 -161.08054 1019.08773 643.99707
n-local -84.42747 -88.63487 -96.69333 0.99330 -2.79535 -4.70790
augment 13.10396 12.91269 15.51997 -0.01999 -0.03090 0.61936
Kinetic 858.36351 862.03250 880.11406 2.74473 1.99471 -0.92612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.7460139 39.1007458 -3.0451088 15.4724146 6.8388463 -3.6291032
in kB 1.4347517 5.2205274 -0.4065670 2.0657960 0.9130870 -0.4845389
external PRESSURE = 2.0829040 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.507E+02 -.525E+02 -.657E+02 0.612E+02 0.441E+02 0.595E+02 -.138E+02 0.117E+02 0.394E+01 0.192E-05 -.946E-05 0.234E-05
-.206E+02 0.136E+02 0.110E+03 0.653E+01 -.428E+02 -.119E+03 -.364E+01 -.601E+01 -.298E+01 0.137E-04 0.232E-04 -.268E-05
-.133E+03 -.241E+03 -.633E+01 0.148E+03 0.270E+03 0.136E+02 0.290E+01 0.665E+01 0.220E+01 -.857E-05 -.111E-04 -.920E-05
0.157E+03 0.153E+03 -.115E+03 -.166E+03 -.154E+03 0.119E+03 0.565E+01 0.206E+01 -.224E+01 0.193E-04 0.565E-05 -.733E-05
0.348E+02 0.257E+02 -.245E+01 -.357E+02 -.270E+02 0.253E+01 0.152E+01 0.180E+01 -.328E+00 0.894E-05 0.190E-05 0.244E-06
0.175E+03 -.198E+03 -.213E+02 -.178E+03 0.207E+03 0.221E+02 0.297E+01 -.448E+01 0.229E+00 -.690E-05 0.396E-05 -.210E-05
0.165E+02 0.211E+00 0.787E+02 -.171E+02 -.608E+00 -.798E+02 0.215E+01 0.122E+01 0.324E+01 0.212E-05 0.321E-05 0.193E-05
-.785E+01 -.702E+02 0.337E+02 0.767E+01 0.724E+02 -.350E+02 0.457E+00 -.357E+01 0.221E+01 -.160E-05 -.208E-05 0.122E-05
-.533E+02 -.385E+02 -.459E+02 0.557E+02 0.394E+02 0.489E+02 -.305E+01 -.828E+00 -.372E+01 -.259E-05 -.710E-06 -.233E-05
0.174E+02 0.723E+02 -.460E+02 -.173E+02 -.773E+02 0.488E+02 0.375E+00 0.479E+01 -.301E+01 0.184E-05 0.495E-05 -.154E-05
0.337E+02 -.186E+02 -.723E+02 -.349E+02 0.215E+02 0.752E+02 0.102E+01 -.382E+01 -.321E+01 0.180E-05 -.171E-05 -.101E-05
0.728E+02 0.309E+02 0.265E+02 -.759E+02 -.309E+02 -.292E+02 0.407E+01 -.196E+00 0.309E+01 0.355E-05 0.109E-05 0.127E-05
-.401E+02 0.221E+02 -.504E+00 0.456E+02 -.250E+02 0.623E+00 -.531E+01 0.235E+01 -.664E-01 0.109E-05 0.133E-05 -.202E-07
0.182E+02 -.183E+02 0.450E+02 -.201E+02 0.204E+02 -.505E+02 0.158E+01 -.226E+01 0.516E+01 0.256E-05 0.156E-06 0.104E-05
0.156E+02 -.279E+02 -.406E+02 -.172E+02 0.314E+02 0.458E+02 0.127E+01 -.340E+01 -.469E+01 0.250E-05 -.207E-06 -.106E-05
0.860E+02 -.245E+02 0.277E+01 -.921E+02 0.247E+02 -.313E+01 0.565E+01 -.561E+00 0.295E+00 -.516E-05 0.117E-05 -.604E-06
0.811E+01 -.516E+02 -.675E+02 -.732E+01 0.538E+02 0.713E+02 -.146E+01 -.193E+01 -.435E+01 0.246E-06 0.402E-05 0.485E-05
0.149E+02 -.660E+02 0.434E+02 -.138E+02 0.689E+02 -.462E+02 -.183E+01 -.313E+01 0.325E+01 0.117E-05 0.494E-05 -.330E-05
-.122E+03 0.265E+03 -.873E+01 0.147E+03 -.293E+03 -.340E+01 -.255E+02 0.243E+02 0.128E+02 -.116E-04 -.433E-05 0.179E-04
-.329E+03 0.887E+02 0.620E+02 0.367E+03 -.934E+02 -.755E+02 -.346E+02 0.495E+01 0.129E+02 -.682E-06 -.222E-05 -.424E-05
0.161E+03 0.697E+02 0.584E+02 -.163E+03 -.110E+03 -.656E+02 0.531E+01 0.360E+02 0.718E+01 -.128E-04 -.141E-04 -.487E-05
-----------------------------------------------------------------------------------------------
0.542E+02 -.656E+02 -.319E+02 0.284E-13 0.142E-13 0.284E-13 -.542E+02 0.656E+02 0.319E+02 0.108E-04 0.971E-05 -.951E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.45796 9.58094 10.45110 -3.282055 3.251366 -2.248422
6.70883 11.38796 9.39543 -17.745170 -35.218736 -11.879418
7.14884 12.29138 9.64125 17.614161 36.063113 9.500347
4.73842 7.89575 11.35209 -3.160494 0.578449 1.557904
24.37634 9.86606 9.69486 0.603227 0.510619 -0.243805
4.20830 11.30481 10.30376 -0.233259 5.468917 0.999069
6.05721 11.03069 8.42818 1.561551 0.821628 2.202979
7.02421 13.29255 9.02129 0.276333 -1.357957 0.860741
7.84591 12.49794 10.51724 -0.611558 0.014218 -0.727927
4.69649 6.95983 11.92433 0.447023 -0.237337 -0.153729
4.52876 8.73966 12.08070 -0.262545 -0.942407 -0.279982
3.84644 7.91848 10.64722 0.941670 -0.167968 0.357354
25.36307 9.42029 9.70865 0.148851 -0.473018 0.051951
24.07917 10.27830 8.74069 -0.370078 -0.114276 -0.378936
24.14137 10.47700 10.54869 -0.379510 0.075132 0.563706
3.11989 11.37947 10.24336 -0.445482 -0.389950 -0.070922
4.53392 11.74880 11.29800 -0.672021 0.280629 -0.554841
4.63187 12.02962 9.52728 -0.756992 -0.262071 0.461903
5.93701 8.15409 10.75503 0.245997 -3.440328 0.667273
7.87462 9.38566 9.95280 3.340999 0.234300 -0.642427
4.70920 10.11983 10.18902 2.739351 -4.694323 -0.042815
-----------------------------------------------------------------------------------
total drift: -0.000336 -0.001349 0.032772
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -104.3552089422 eV
energy without entropy= -104.3610209472 energy(sigma->0) = -104.35714628
d Force =-0.5278616E+01[-0.173E+02, 0.678E+01] d Energy =-0.2212805E+01-0.307E+01
d Force =-0.1699377E+03[-0.182E+03,-0.158E+03] d Ewald =-0.1685168E+03-0.142E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 2.212805 1 .order 5.278616 -6.779951 17.337183
(g-gl).g = 0.678E+01 g.g = 0.678E+01 gl.gl = 0.000E+00
g(Force) = 0.678E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.47117 (harmonic = 0.28113) maximal distance =0.09020063
next E = -108.485979 (d E = -1.91797)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3959934E+01 (-0.2175095E+02)
number of electron 53.9999934 magnetization 1.9998480
augmentation part 2.3080061 magnetization 0.1961913
free energy = -0.108315135204E+03 energy without entropy= -0.108321021821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1305434E+00 (-0.1106629E+01)
number of electron 53.9999935 magnetization 1.9998556
augmentation part 2.3920945 magnetization 0.2006978
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
0.6888
free energy = -0.108445678624E+03 energy without entropy= -0.108458090837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1023301E+00 (-0.8983513E-01)
number of electron 53.9999936 magnetization 1.9998634
augmentation part 2.3460532 magnetization 0.2088850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
0.7137 0.7137
free energy = -0.108343348520E+03 energy without entropy= -0.108354318425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3391995E-01 (-0.1514855E-01)
number of electron 53.9999936 magnetization 1.9998796
augmentation part 2.3477402 magnetization 0.2087026
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
1.3198 1.3198 0.5976
free energy = -0.108309428567E+03 energy without entropy= -0.108322267095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1526274E-02 (-0.1341433E-01)
number of electron 53.9999935 magnetization 1.9998902
augmentation part 2.3613512 magnetization 0.2092377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
1.5935 1.4931 0.6006 0.6006
free energy = -0.108307902293E+03 energy without entropy= -0.108319809624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1014603E-01 (-0.8594697E-02)
number of electron 53.9999935 magnetization 1.9998973
augmentation part 2.3452314 magnetization 0.2097792
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
2.2164 1.1529 0.6999 0.6144 0.6144
free energy = -0.108318048320E+03 energy without entropy= -0.108329971644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1459847E-01 (-0.1113522E-02)
number of electron 53.9999935 magnetization 1.9999040
augmentation part 2.3439638 magnetization 0.2090901
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
2.3067 1.0790 1.0790 0.6683 0.6310 0.6310
free energy = -0.108332646792E+03 energy without entropy= -0.108344736197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8650968E-02 (-0.2247018E-03)
number of electron 53.9999935 magnetization 1.9999096
augmentation part 2.3467811 magnetization 0.2103476
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
2.3354 1.1885 1.1885 0.6603 0.6603 0.5734 0.5734
free energy = -0.108341297759E+03 energy without entropy= -0.108352953409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4370445E-02 (-0.4271464E-04)
number of electron 53.9999935 magnetization 1.9999169
augmentation part 2.3462047 magnetization 0.2102808
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0703
2.4053 1.4351 1.4351 0.7124 0.6832 0.6832 0.6041 0.6041
free energy = -0.108345668204E+03 energy without entropy= -0.108357431683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4847516E-02 (-0.2070847E-04)
number of electron 53.9999935 magnetization 1.9999245
augmentation part 2.3460861 magnetization 0.2102810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
2.4441 1.5172 1.5172 0.8303 0.8303 0.6103 0.6103 0.6739 0.6739
free energy = -0.108350515720E+03 energy without entropy= -0.108362321536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3889952E-02 (-0.9722634E-05)
number of electron 53.9999935 magnetization 1.9999312
augmentation part 2.3462109 magnetization 0.2104153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
2.5000 1.8974 1.2088 1.2088 0.9119 0.6024 0.6024 0.6760 0.6760 0.6237
free energy = -0.108354405671E+03 energy without entropy= -0.108366164729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2561454E-02 (-0.5318764E-05)
number of electron 53.9999935 magnetization 1.9999396
augmentation part 2.3460702 magnetization 0.2104192
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
2.6180 2.0495 1.2604 1.2604 1.0922 0.6099 0.6099 0.7947 0.6770 0.6770
0.6170
free energy = -0.108356967125E+03 energy without entropy= -0.108368738407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2483651E-02 (-0.4239457E-05)
number of electron 53.9999935 magnetization 1.9999524
augmentation part 2.3460036 magnetization 0.2104824
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
3.1767 2.4065 1.5254 1.4475 1.0067 1.0067 0.6116 0.6116 0.6654 0.6654
0.7355 0.6103
free energy = -0.108359450775E+03 energy without entropy= -0.108371218416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2511005E-02 (-0.8597517E-05)
number of electron 53.9999935 magnetization 1.9999592
augmentation part 2.3460417 magnetization 0.2105635
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
4.4128 2.5204 1.7411 1.4450 1.0689 1.0689 0.6092 0.6092 0.6798 0.6798
0.7391 0.7391 0.6115
free energy = -0.108361961780E+03 energy without entropy= -0.108373717025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7501734E-03 (-0.2378592E-05)
number of electron 53.9999935 magnetization 1.9999650
augmentation part 2.3459804 magnetization 0.2105698
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
5.0585 2.5663 1.7340 1.6238 1.1242 1.1242 0.8353 0.8353 0.6091 0.6091
0.6714 0.6714 0.6712 0.6156
free energy = -0.108362711954E+03 energy without entropy= -0.108374470270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4110602E-03 (-0.6266694E-06)
number of electron 53.9999935 magnetization 1.9999702
augmentation part 2.3459825 magnetization 0.2105859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
5.7083 2.6422 2.1171 1.6444 1.3012 1.0894 1.0894 0.8053 0.8053 0.6091
0.6091 0.6757 0.6757 0.6587 0.6186
free energy = -0.108363123014E+03 energy without entropy= -0.108374879663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2507431E-03 (-0.6084980E-06)
number of electron 53.9999935 magnetization 1.9999736
augmentation part 2.3459787 magnetization 0.2105932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
6.2661 2.6938 2.3525 1.5676 1.5676 1.0349 1.0349 0.9102 0.9102 0.6093
0.6093 0.6742 0.6742 0.7779 0.6205 0.6545
free energy = -0.108363373757E+03 energy without entropy= -0.108375130509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1090893E-03 (-0.2330814E-06)
number of electron 53.9999935 magnetization 1.9999773
augmentation part 2.3459693 magnetization 0.2105958
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
6.9208 2.9365 2.5671 1.6949 1.6949 1.1374 1.1374 0.9149 0.9149 0.6092
0.6092 0.6753 0.6753 0.8585 0.7853 0.6219 0.6438
free energy = -0.108363482846E+03 energy without entropy= -0.108375240650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9458588E-04 (-0.1976864E-06)
number of electron 53.9999935 magnetization 1.9999802
augmentation part 2.3459726 magnetization 0.2106001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
7.2727 3.5059 2.5609 1.7905 1.7905 1.1857 1.1857 0.9939 0.9939 0.6092
0.6092 0.8422 0.8422 0.6752 0.6752 0.7323 0.6270 0.6330
free energy = -0.108363577432E+03 energy without entropy= -0.108375334948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5713467E-04 (-0.1141260E-06)
number of electron 53.9999935 magnetization 1.9999822
augmentation part 2.3459778 magnetization 0.2106018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
7.6329 4.0733 2.4858 2.2516 1.5291 1.5291 1.1016 1.1016 0.9831 0.9831
0.6092 0.6092 0.6757 0.6757 0.8195 0.8195 0.6876 0.6274 0.6274
free energy = -0.108363634567E+03 energy without entropy= -0.108375391833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2792494E-04 (-0.4761691E-07)
number of electron 53.9999935 magnetization 1.9999841
augmentation part 2.3459775 magnetization 0.2106021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5961
7.9416 4.3775 2.4942 2.4942 1.6644 1.6644 1.1324 1.1324 1.0054 1.0054
0.6092 0.6092 0.8383 0.8383 0.8434 0.6753 0.6753 0.6702 0.6251 0.6251
free energy = -0.108363662492E+03 energy without entropy= -0.108375420076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2072359E-04 (-0.2277588E-07)
number of electron 53.9999935 magnetization 1.9999859
augmentation part 2.3459742 magnetization 0.2106031
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
8.3862 4.9468 2.8149 2.4899 2.0884 1.3929 1.3929 1.0794 1.0794 1.0820
1.0820 0.6092 0.6092 0.6756 0.6756 0.8348 0.8348 0.7990 0.6622 0.6228
0.6228
free energy = -0.108363683215E+03 energy without entropy= -0.108375441020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1438438E-04 (-0.1384537E-07)
number of electron 53.9999935 magnetization 1.9999867
augmentation part 2.3459737 magnetization 0.2106051
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
8.6162 5.2318 3.0340 2.5007 2.1924 1.4990 1.4990 1.0675 1.0675 1.0563
1.0563 0.6092 0.6092 0.6755 0.6755 0.8461 0.8461 0.8660 0.7437 0.6548
0.6229 0.6229
free energy = -0.108363697600E+03 energy without entropy= -0.108375455154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4805963E-05 (-0.4168031E-08)
number of electron 53.9999935 magnetization 1.9999867
augmentation part 2.3459737 magnetization 0.2106051
free energy = -0.108363702406E+03 energy without entropy= -0.108375460067E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6716 2 -59.6619 3 -59.2454 4 -59.4533 5 -58.4201
6 -59.7764 7 -42.5563 8 -42.4046 9 -42.4321 10 -41.8315
11 -41.8793 12 -41.5931 13 -41.9488 14 -41.9475 15 -41.9626
16 -42.3120 17 -42.1770 18 -42.0924 19 -80.5087 20 -79.9174
21 -80.7026
E-fermi : -5.6862 XC(G=0): -0.2739 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7521 1.00000
2 -24.8462 1.00000
3 -23.0883 1.00000
4 -20.0120 1.00000
5 -16.8816 1.00000
6 -16.8310 1.00000
7 -16.5868 1.00000
8 -14.6142 1.00000
9 -13.0813 1.00000
10 -12.1158 1.00000
11 -11.8258 1.00000
12 -11.4084 1.00000
13 -11.2910 1.00000
14 -10.7312 1.00000
15 -10.6074 1.00000
16 -10.0095 1.00000
17 -9.8276 1.00000
18 -9.8199 1.00000
19 -9.4295 1.00000
20 -8.1959 1.00000
21 -8.0538 1.00000
22 -7.7362 1.00000
23 -7.2895 1.00000
24 -7.1468 1.00000
25 -6.8066 1.00000
26 -6.6302 1.00000
27 -5.8683 1.01315
28 -5.8438 0.98685
29 -4.3707 -0.00000
30 -1.1609 -0.00000
31 -0.6148 -0.00000
32 -0.3969 -0.00000
33 -0.3150 0.00000
34 -0.1752 0.00000
35 -0.0118 0.00000
36 0.1658 0.00000
37 0.2412 0.00000
38 0.2773 0.00000
39 0.3099 0.00000
40 0.3350 0.00000
41 0.3691 0.00000
42 0.3873 0.00000
43 0.4557 0.00000
44 0.4848 0.00000
45 0.5207 0.00000
46 0.5415 0.00000
47 0.5667 0.00000
48 0.5860 0.00000
49 0.5927 0.00000
50 0.6081 0.00000
51 0.6596 0.00000
52 0.6962 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6648 1.00000
2 -24.7803 1.00000
3 -22.2678 1.00000
4 -19.8551 1.00000
5 -16.7887 1.00000
6 -16.5607 1.00000
7 -16.0183 1.00000
8 -14.4751 1.00000
9 -13.0061 1.00000
10 -11.9920 1.00000
11 -11.7508 1.00000
12 -11.3532 1.00000
13 -11.2223 1.00000
14 -10.6552 1.00000
15 -10.5315 1.00000
16 -9.9774 1.00000
17 -9.5467 1.00000
18 -9.5392 1.00000
19 -9.1545 1.00000
20 -7.8740 1.00000
21 -7.7594 1.00000
22 -7.6250 1.00000
23 -7.0785 1.00000
24 -6.8479 1.00000
25 -6.5563 1.00000
26 -6.3904 1.00000
27 -4.9223 -0.00000
28 -4.0865 -0.00000
29 -2.9946 -0.00000
30 -1.0004 -0.00000
31 -0.5779 -0.00000
32 -0.3175 0.00000
33 -0.1881 0.00000
34 -0.1421 0.00000
35 0.0026 0.00000
36 0.1864 0.00000
37 0.2419 0.00000
38 0.2864 0.00000
39 0.3466 0.00000
40 0.3759 0.00000
41 0.4024 0.00000
42 0.4140 0.00000
43 0.4755 0.00000
44 0.5106 0.00000
45 0.5293 0.00000
46 0.5456 0.00000
47 0.5714 0.00000
48 0.5965 0.00000
49 0.6043 0.00000
50 0.6312 0.00000
51 0.6712 0.00000
52 0.7131 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.724 27.527 0.017 0.034 -0.010 0.031 0.063 -0.020
27.527 38.421 0.023 0.047 -0.014 0.043 0.088 -0.027
0.017 0.023 4.361 0.002 0.001 8.136 0.005 0.001
0.034 0.047 0.002 4.366 0.000 0.005 8.147 0.000
-0.010 -0.014 0.001 0.000 4.357 0.001 0.000 8.129
0.031 0.043 8.136 0.005 0.001 15.190 0.008 0.002
0.063 0.088 0.005 8.147 0.000 0.008 15.210 0.001
-0.020 -0.027 0.001 0.000 8.129 0.002 0.001 15.178
pseudopotential strength for first ion, spin component: 2
19.721 27.523 0.014 0.032 -0.009 0.027 0.059 -0.017
27.523 38.416 0.020 0.044 -0.013 0.037 0.082 -0.024
0.014 0.020 4.358 0.002 0.001 8.131 0.004 0.001
0.032 0.044 0.002 4.365 -0.000 0.004 8.144 0.000
-0.009 -0.013 0.001 -0.000 4.358 0.001 0.000 8.132
0.027 0.037 8.131 0.004 0.001 15.180 0.007 0.002
0.059 0.082 0.004 8.144 0.000 0.007 15.205 0.000
-0.017 -0.024 0.001 0.000 8.132 0.002 0.000 15.182
total augmentation occupancy for first ion, spin component: 1
8.930 -4.446 -1.696 -1.724 0.283 0.702 0.682 -0.131
-4.446 2.490 1.115 1.041 -0.084 -0.425 -0.369 0.057
-1.696 1.115 4.928 -0.610 -0.008 -1.497 0.208 0.008
-1.724 1.041 -0.610 2.370 -0.748 0.202 -0.617 0.271
0.283 -0.084 -0.008 -0.748 5.302 0.010 0.278 -1.686
0.702 -0.425 -1.497 0.202 0.010 0.485 -0.063 -0.005
0.682 -0.369 0.208 -0.617 0.278 -0.063 0.180 -0.103
-0.131 0.057 0.008 0.271 -1.686 -0.005 -0.103 0.567
total augmentation occupancy for first ion, spin component: 2
0.079 -0.063 0.025 -0.018 0.014 -0.016 0.006 -0.007
-0.063 0.056 0.009 0.032 -0.023 0.008 -0.006 0.007
0.025 0.009 0.062 0.016 -0.006 -0.011 0.004 0.001
-0.018 0.032 0.016 0.009 -0.015 0.002 -0.005 0.006
0.014 -0.023 -0.006 -0.015 0.005 0.000 0.005 -0.014
-0.016 0.008 -0.011 0.002 0.000 0.003 -0.002 0.000
0.006 -0.006 0.004 -0.005 0.005 -0.002 0.003 -0.002
-0.007 0.007 0.001 0.006 -0.014 0.000 -0.002 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1321.81512 2110.06542 379.43433 86.99880 -526.71865 -335.82338
Hartree 1877.97953 2593.39209 1252.40908 61.21134 -437.65064 -278.67659
E(xc) -213.73912 -213.74463 -214.35264 -0.04016 -0.15604 0.12323
Local -3766.96469 -5255.10003 -2208.19659 -147.29518 967.28855 616.16515
n-local -86.82039 -84.62736 -93.42033 -0.49204 -2.22376 -3.12772
augment 13.49581 12.53775 14.91834 0.35956 0.00173 0.49807
Kinetic 852.11636 843.13495 862.71078 3.64716 -1.47099 -1.66528
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1732463 6.6023472 -5.5528772 4.3894883 -0.9297965 -2.5065300
in kB -0.1566457 0.8815109 -0.7413912 0.5860616 -0.1241416 -0.3346588
external PRESSURE = -0.0055087 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.805E+02 -.516E+02 -.118E+03 0.850E+02 0.464E+02 0.108E+03 -.501E+01 0.267E+01 0.555E+01 0.864E-05 -.197E-05 -.128E-05
-.342E+02 -.233E+02 0.101E+03 0.315E+02 0.181E+02 -.103E+03 0.556E+00 -.821E+00 -.790E+00 0.793E-05 0.305E-04 0.395E-05
-.121E+03 -.203E+03 0.624E+01 0.125E+03 0.209E+03 -.567E+01 -.449E+00 0.153E+01 0.101E+01 -.147E-04 -.128E-04 -.383E-05
0.143E+03 0.144E+03 -.115E+03 -.149E+03 -.145E+03 0.117E+03 0.549E+01 0.135E+01 -.206E+01 0.280E-04 0.109E-04 0.847E-05
0.395E+02 0.317E+02 -.342E+01 -.406E+02 -.331E+02 0.358E+01 0.184E+01 0.232E+01 -.333E+00 0.324E-04 0.277E-05 -.527E-05
0.162E+03 -.178E+03 -.235E+02 -.164E+03 0.184E+03 0.238E+02 0.232E+01 -.525E+01 0.861E-01 0.158E-05 0.265E-04 -.117E-04
0.152E+02 -.184E+01 0.823E+02 -.168E+02 0.963E+00 -.853E+02 0.231E+01 0.117E+01 0.429E+01 0.462E-05 0.461E-05 0.136E-04
-.626E+01 -.697E+02 0.353E+02 0.582E+01 0.731E+02 -.376E+02 0.727E+00 -.417E+01 0.273E+01 -.102E-06 -.127E-04 0.996E-05
-.529E+02 -.354E+02 -.459E+02 0.557E+02 0.361E+02 0.495E+02 -.329E+01 -.610E+00 -.414E+01 -.967E-05 -.307E-05 -.140E-04
0.161E+02 0.721E+02 -.458E+02 -.159E+02 -.774E+02 0.488E+02 0.171E+00 0.491E+01 -.296E+01 0.324E-05 -.715E-05 0.109E-04
0.315E+02 -.194E+02 -.729E+02 -.327E+02 0.229E+02 0.763E+02 0.909E+00 -.408E+01 -.345E+01 0.271E-05 0.715E-05 0.974E-05
0.730E+02 0.316E+02 0.270E+02 -.768E+02 -.315E+02 -.304E+02 0.423E+01 -.131E+00 0.347E+01 -.935E-05 0.170E-05 -.639E-05
-.411E+02 0.198E+02 -.279E+00 0.467E+02 -.224E+02 0.377E+00 -.541E+01 0.200E+01 -.336E-01 0.232E-05 0.501E-05 -.150E-05
0.165E+02 -.201E+02 0.446E+02 -.182E+02 0.224E+02 -.501E+02 0.131E+01 -.250E+01 0.505E+01 0.106E-04 -.775E-07 0.256E-05
0.138E+02 -.295E+02 -.396E+02 -.152E+02 0.330E+02 0.446E+02 0.991E+00 -.357E+01 -.447E+01 0.103E-04 -.995E-06 -.498E-05
0.854E+02 -.233E+02 0.258E+01 -.915E+02 0.233E+02 -.295E+01 0.575E+01 -.338E+00 0.328E+00 -.108E-04 0.556E-05 -.370E-05
0.813E+01 -.501E+02 -.684E+02 -.696E+01 0.523E+02 0.730E+02 -.153E+01 -.197E+01 -.480E+01 0.323E-05 0.578E-05 0.310E-05
0.145E+02 -.658E+02 0.442E+02 -.129E+02 0.691E+02 -.477E+02 -.203E+01 -.330E+01 0.367E+01 0.567E-05 0.894E-05 -.723E-05
-.120E+03 0.265E+03 0.496E+01 0.144E+03 -.288E+03 -.222E+02 -.240E+02 0.229E+02 0.187E+02 0.128E-03 -.277E-04 -.696E-04
-.310E+03 0.920E+02 0.666E+02 0.336E+03 -.986E+02 -.790E+02 -.264E+02 0.803E+01 0.136E+02 0.383E-04 -.218E-04 0.950E-05
0.181E+03 0.608E+02 0.714E+02 -.188E+03 -.944E+02 -.813E+02 0.775E+01 0.340E+02 0.109E+02 0.570E-04 -.827E-04 -.444E-04
-----------------------------------------------------------------------------------------------
0.338E+02 -.542E+02 -.463E+02 -.114E-12 -.142E-13 -.284E-13 -.338E+02 0.542E+02 0.463E+02 0.300E-03 -.615E-04 -.102E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.45231 9.72901 10.58341 -0.522005 -2.471019 -4.346767
6.60759 11.28961 9.39725 -2.134109 -5.992251 -2.767978
7.17824 12.35551 9.64470 3.691736 7.155269 1.574073
4.70521 7.90849 11.36161 -0.473723 0.192844 0.382335
24.34945 9.82904 9.69848 0.761902 0.913118 -0.173023
4.21698 11.34067 10.30592 0.110721 0.960490 0.388579
6.06209 11.03605 8.42205 0.649545 0.295647 1.345814
7.01664 13.29100 9.02444 0.293479 -0.829667 0.446702
7.85400 12.49144 10.52400 -0.457295 0.086611 -0.540030
4.69028 6.96971 11.92047 0.330721 -0.321179 0.006647
4.53754 8.74316 12.07585 -0.308673 -0.545390 -0.047542
3.84893 7.91858 10.65186 0.404061 -0.072437 0.088679
25.36139 9.44039 9.70662 0.154990 -0.628825 0.062782
24.09392 10.28764 8.75062 -0.468267 -0.208603 -0.417617
24.15525 10.48459 10.53703 -0.448888 -0.075851 0.523226
3.12978 11.38481 10.24355 -0.394828 -0.298448 -0.041990
4.53577 11.73984 11.29233 -0.362524 0.271757 -0.235470
4.63927 12.02258 9.53035 -0.497536 -0.041521 0.215323
5.95906 8.12115 10.69291 -0.185217 -0.150157 1.466207
7.92267 9.33432 9.90596 -0.820727 1.363656 1.129238
4.71143 10.04152 10.15160 0.676636 0.395956 0.940813
-----------------------------------------------------------------------------------
total drift: 0.006477 -0.002559 0.033681
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.3637024057 eV
energy without entropy= -108.3754600672 energy(sigma->0) = -108.36762163
d Force = 0.4610596E+01[ 0.529E-01, 0.917E+01] d Energy = 0.4008493E+01 0.602E+00
d Force = 0.9231058E+02[ 0.884E+02, 0.962E+02] d Ewald = 0.9207552E+02 0.235E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3826278E+00 (-0.1980132E+02)
number of electron 53.9999962 magnetization 2.0000320
augmentation part 2.4644596 magnetization 0.1911055
free energy = -0.108746325414E+03 energy without entropy= -0.108759109666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4191459E+00 (-0.6491702E+00)
number of electron 53.9999962 magnetization 2.0000299
augmentation part 2.4594789 magnetization 0.1913067
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
0.8815
free energy = -0.109165471327E+03 energy without entropy= -0.109175918512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5946481E-01 (-0.4300230E-01)
number of electron 53.9999962 magnetization 2.0000278
augmentation part 2.4298844 magnetization 0.1966489
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
1.0009 0.9017
free energy = -0.109224936139E+03 energy without entropy= -0.109233232494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1739616E-01 (-0.9122542E-02)
number of electron 53.9999962 magnetization 2.0000256
augmentation part 2.4395410 magnetization 0.1941549
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0211
1.4835 0.8507 0.7291
free energy = -0.109242332304E+03 energy without entropy= -0.109253116884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1248682E-01 (-0.2616291E-02)
number of electron 53.9999962 magnetization 2.0000232
augmentation part 2.4379814 magnetization 0.1928981
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
2.1621 0.9088 0.9088 0.6706
free energy = -0.109254819125E+03 energy without entropy= -0.109264774800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6861111E-02 (-0.1441562E-02)
number of electron 53.9999962 magnetization 2.0000221
augmentation part 2.4347871 magnetization 0.1926927
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1118
2.3165 1.0422 0.7648 0.7648 0.6709
free energy = -0.109261680236E+03 energy without entropy= -0.109271812448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3855635E-02 (-0.2745636E-03)
number of electron 53.9999962 magnetization 2.0000207
augmentation part 2.4364196 magnetization 0.1922286
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0794
2.3630 1.0205 1.0205 0.7079 0.7079 0.6568
free energy = -0.109265535871E+03 energy without entropy= -0.109276250839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3940247E-02 (-0.6970076E-04)
number of electron 53.9999962 magnetization 2.0000188
augmentation part 2.4359012 magnetization 0.1916819
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
2.4068 1.4226 1.1923 0.7492 0.7492 0.8148 0.6070
free energy = -0.109269476118E+03 energy without entropy= -0.109280878506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3407820E-02 (-0.4803013E-04)
number of electron 53.9999962 magnetization 2.0000185
augmentation part 2.4355079 magnetization 0.1908998
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
2.4108 1.4836 1.1355 0.7548 0.7548 0.8516 0.5967 0.2692
free energy = -0.109272883937E+03 energy without entropy= -0.109285378274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1854767E-03 (-0.5427031E-05)
number of electron 53.9999962 magnetization 2.0000185
augmentation part 2.4356208 magnetization 0.1907232
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
2.4121 1.4763 1.1328 0.7577 0.7577 0.8501 0.5983 0.2452 0.2452
free energy = -0.109273069414E+03 energy without entropy= -0.109285721769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3729152E-05 (-0.1530604E-06)
number of electron 53.9999962 magnetization 2.0000185
augmentation part 2.4356208 magnetization 0.1907232
free energy = -0.109273065685E+03 energy without entropy= -0.109285747046E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4085 2 -59.5623 3 -59.0763 4 -59.7245 5 -58.3196
6 -59.7865 7 -42.9489 8 -42.6995 9 -42.9314 10 -41.9081
11 -41.8477 12 -41.6603 13 -41.9306 14 -41.9292 15 -41.9503
16 -42.1863 17 -41.8880 18 -41.8532 19 -81.1962 20 -79.8042
21 -80.8810
E-fermi : -5.3154 XC(G=0): -0.2415 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6897 1.00000
2 -25.8616 1.00000
3 -23.7981 1.00000
4 -19.3420 1.00000
5 -17.1352 1.00000
6 -16.7733 1.00000
7 -16.7500 1.00000
8 -15.0136 1.00000
9 -13.3891 1.00000
10 -12.3433 1.00000
11 -11.9574 1.00000
12 -11.7398 1.00000
13 -11.5485 1.00000
14 -11.0891 1.00000
15 -10.6544 1.00000
16 -10.4660 1.00000
17 -9.9020 1.00000
18 -9.8884 1.00000
19 -9.6357 1.00000
20 -8.4474 1.00000
21 -8.1064 1.00000
22 -7.7078 1.00000
23 -7.6213 1.00000
24 -7.0934 1.00000
25 -6.9108 1.00000
26 -6.7404 1.00000
27 -5.5844 1.03356
28 -5.4592 0.96644
29 -2.8887 -0.00000
30 -1.4777 -0.00000
31 -0.4674 -0.00000
32 -0.2715 -0.00000
33 -0.2176 -0.00000
34 -0.1917 -0.00000
35 0.0016 -0.00000
36 0.2292 0.00000
37 0.2441 0.00000
38 0.2997 0.00000
39 0.3680 0.00000
40 0.3965 0.00000
41 0.4290 0.00000
42 0.4489 0.00000
43 0.4824 0.00000
44 0.5085 0.00000
45 0.5151 0.00000
46 0.5445 0.00000
47 0.5680 0.00000
48 0.5832 0.00000
49 0.6184 0.00000
50 0.7005 0.00000
51 0.7266 0.00000
52 0.7508 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6406 1.00000
2 -25.7539 1.00000
3 -23.2072 1.00000
4 -19.1304 1.00000
5 -17.1087 1.00000
6 -16.6937 1.00000
7 -15.8579 1.00000
8 -14.8087 1.00000
9 -13.3483 1.00000
10 -12.2554 1.00000
11 -11.8278 1.00000
12 -11.6383 1.00000
13 -11.4614 1.00000
14 -11.0573 1.00000
15 -10.5043 1.00000
16 -10.4235 1.00000
17 -9.6329 1.00000
18 -9.6196 1.00000
19 -9.2816 1.00000
20 -8.1963 1.00000
21 -7.9303 1.00000
22 -7.5365 1.00000
23 -7.2944 1.00000
24 -6.9792 1.00000
25 -6.7549 1.00000
26 -6.5553 1.00000
27 -4.5584 -0.00000
28 -2.7677 -0.00000
29 -2.7026 -0.00000
30 -1.2493 -0.00000
31 -0.5026 -0.00000
32 -0.2598 -0.00000
33 -0.2236 -0.00000
34 -0.1631 -0.00000
35 0.0435 0.00000
36 0.1400 0.00000
37 0.2392 0.00000
38 0.2755 0.00000
39 0.2875 0.00000
40 0.3296 0.00000
41 0.3727 0.00000
42 0.3927 0.00000
43 0.4777 0.00000
44 0.4982 0.00000
45 0.5360 0.00000
46 0.5505 0.00000
47 0.5602 0.00000
48 0.5908 0.00000
49 0.6251 0.00000
50 0.6502 0.00000
51 0.6791 0.00000
52 0.6970 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.737 27.545 0.006 0.018 -0.014 0.011 0.034 -0.027
27.545 38.446 0.008 0.026 -0.020 0.015 0.048 -0.038
0.006 0.008 4.376 0.002 0.002 8.164 0.003 0.003
0.018 0.026 0.002 4.379 -0.002 0.003 8.169 -0.003
-0.014 -0.020 0.002 -0.002 4.377 0.003 -0.003 8.166
0.011 0.015 8.164 0.003 0.003 15.241 0.006 0.005
0.034 0.048 0.003 8.169 -0.003 0.006 15.251 -0.006
-0.027 -0.038 0.003 -0.003 8.166 0.005 -0.006 15.244
pseudopotential strength for first ion, spin component: 2
19.739 27.547 0.005 0.018 -0.013 0.009 0.033 -0.026
27.547 38.449 0.006 0.024 -0.019 0.012 0.046 -0.036
0.005 0.006 4.376 0.002 0.002 8.163 0.003 0.003
0.018 0.024 0.002 4.380 -0.002 0.003 8.171 -0.004
-0.013 -0.019 0.002 -0.002 4.379 0.003 -0.004 8.170
0.009 0.012 8.163 0.003 0.003 15.240 0.006 0.006
0.033 0.046 0.003 8.171 -0.004 0.006 15.254 -0.007
-0.026 -0.036 0.003 -0.004 8.170 0.006 -0.007 15.251
total augmentation occupancy for first ion, spin component: 1
13.247 -7.067 -3.048 -0.987 2.106 1.234 0.403 -0.870
-7.067 4.009 1.880 0.586 -1.146 -0.738 -0.226 0.492
-3.048 1.880 6.454 -1.268 0.432 -2.094 0.468 -0.158
-0.987 0.586 -1.268 2.968 -1.577 0.465 -0.809 0.592
2.106 -1.146 0.432 -1.577 8.252 -0.154 0.595 -2.807
1.234 -0.738 -2.094 0.465 -0.154 0.711 -0.168 0.056
0.403 -0.226 0.468 -0.809 0.595 -0.168 0.238 -0.229
-0.870 0.492 -0.158 0.592 -2.807 0.056 -0.229 0.999
total augmentation occupancy for first ion, spin component: 2
0.085 -0.062 0.052 -0.035 0.045 -0.023 0.015 -0.020
-0.062 0.043 -0.032 0.031 -0.040 0.015 -0.010 0.014
0.052 -0.032 0.043 -0.013 -0.001 -0.016 0.008 -0.003
-0.035 0.031 -0.013 0.003 -0.019 0.008 -0.007 0.008
0.045 -0.040 -0.001 -0.019 0.034 -0.003 0.008 -0.023
-0.023 0.015 -0.016 0.008 -0.003 0.007 -0.003 0.001
0.015 -0.010 0.008 -0.007 0.008 -0.003 0.004 -0.004
-0.020 0.014 -0.003 0.008 -0.023 0.001 -0.004 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1375.86823 2121.43401 366.96650 73.48963 -584.63339 -361.15888
Hartree 1894.12478 2610.61789 1259.75680 62.37096 -462.15011 -283.49539
E(xc) -215.52457 -215.32092 -215.94717 -0.16278 -0.19290 0.20904
Local -3829.11073 -5289.50972 -2204.68333 -140.00367 1044.71854 644.47386
n-local -82.79372 -87.12908 -97.35431 0.62041 -3.50807 -5.55764
augment 13.44876 13.58261 15.81451 0.30642 0.37455 0.67950
Kinetic 850.12324 852.48887 874.64653 4.32270 3.31939 -0.31126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.0801428 7.1078121 0.1436820 0.9436682 -2.0719881 -5.1607631
in kB 0.9453037 0.9489980 0.0191837 0.1259936 -0.2766410 -0.6890381
external PRESSURE = 0.6378284 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.460E+02 -.419E+02 -.526E+02 0.566E+02 0.350E+02 0.466E+02 -.153E+02 0.103E+02 0.439E+01 0.175E-01 -.441E-01 -.616E-01
-.494E+02 -.389E+02 0.105E+03 0.498E+02 0.388E+02 -.104E+03 0.862E+00 0.776E+00 -.804E+00 0.578E-02 -.890E-01 0.597E-02
-.105E+03 -.186E+03 0.260E+01 0.106E+03 0.187E+03 -.337E+01 -.211E+01 -.211E+01 -.663E+00 -.199E-01 -.774E-01 -.244E-01
0.157E+03 0.150E+03 -.115E+03 -.166E+03 -.152E+03 0.118E+03 0.604E+01 0.165E+01 -.235E+01 0.498E-01 -.110E-01 -.656E-01
0.331E+02 0.233E+02 -.223E+01 -.343E+02 -.248E+02 0.239E+01 0.157E+01 0.193E+01 -.294E+00 0.157E-01 0.150E-01 -.251E-02
0.171E+03 -.192E+03 -.212E+02 -.174E+03 0.201E+03 0.220E+02 0.264E+01 -.535E+01 -.548E-02 0.516E-01 -.707E-01 -.441E-01
0.184E+02 -.288E+01 0.827E+02 -.214E+02 0.186E+01 -.878E+02 0.308E+01 0.125E+01 0.474E+01 0.669E-02 -.167E-01 0.131E-01
-.424E+01 -.701E+02 0.387E+02 0.319E+01 0.754E+02 -.424E+02 0.108E+01 -.457E+01 0.357E+01 0.787E-03 -.205E-01 0.241E-02
-.537E+02 -.333E+02 -.494E+02 0.587E+02 0.340E+02 0.560E+02 -.391E+01 -.298E+00 -.523E+01 -.940E-02 -.155E-01 -.159E-01
0.166E+02 0.727E+02 -.456E+02 -.166E+02 -.776E+02 0.484E+02 0.232E+00 0.481E+01 -.292E+01 0.931E-02 0.271E-02 -.151E-01
0.337E+02 -.194E+02 -.729E+02 -.351E+02 0.228E+02 0.764E+02 0.103E+01 -.404E+01 -.342E+01 0.910E-02 -.100E-01 -.190E-01
0.731E+02 0.312E+02 0.275E+02 -.766E+02 -.311E+02 -.306E+02 0.417E+01 -.157E+00 0.329E+01 0.175E-01 -.140E-02 -.887E-02
-.397E+02 0.228E+02 -.636E+00 0.450E+02 -.256E+02 0.761E+00 -.523E+01 0.244E+01 -.864E-01 0.411E-01 -.205E-01 0.754E-03
0.187E+02 -.177E+02 0.449E+02 -.206E+02 0.197E+02 -.502E+02 0.165E+01 -.216E+01 0.512E+01 -.130E-01 0.150E-01 -.392E-01
0.160E+02 -.272E+02 -.406E+02 -.176E+02 0.305E+02 0.456E+02 0.133E+01 -.326E+01 -.464E+01 -.104E-01 0.233E-01 0.356E-01
0.854E+02 -.231E+02 0.312E+01 -.912E+02 0.231E+02 -.350E+01 0.555E+01 -.378E+00 0.332E+00 0.152E-01 -.136E-01 -.585E-02
0.779E+01 -.516E+02 -.683E+02 -.672E+01 0.541E+02 0.728E+02 -.156E+01 -.200E+01 -.470E+01 0.673E-02 -.158E-01 -.164E-01
0.142E+02 -.662E+02 0.442E+02 -.128E+02 0.694E+02 -.475E+02 -.192E+01 -.325E+01 0.351E+01 0.121E-01 -.196E-01 -.252E-02
-.124E+03 0.266E+03 -.155E+02 0.149E+03 -.294E+03 0.594E+01 -.252E+02 0.251E+02 0.103E+02 0.413E-01 -.165E-01 -.965E-01
-.335E+03 0.855E+02 0.551E+02 0.376E+03 -.898E+02 -.678E+02 -.358E+02 0.435E+01 0.118E+02 -.102E+00 -.473E-01 -.475E-01
0.167E+03 0.609E+02 0.523E+02 -.172E+03 -.978E+02 -.584E+02 0.623E+01 0.337E+02 0.631E+01 0.872E-01 -.890E-01 -.657E-01
-----------------------------------------------------------------------------------------------
0.554E+02 -.582E+02 -.278E+02 0.142E-12 0.142E-12 0.426E-13 -.556E+02 0.587E+02 0.283E+02 0.232E+00 -.522E+00 -.473E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44743 9.56484 10.39804 -4.737652 3.407539 -1.635765
6.65068 11.26059 9.34572 1.245872 0.577767 0.305431
7.22128 12.43317 9.67039 -1.177524 -1.634018 -1.456322
4.72344 7.90170 11.36084 -2.410432 0.027564 1.353167
24.38493 9.87543 9.69243 0.467033 0.485499 -0.136970
4.21198 11.32911 10.31120 -0.336906 3.388933 0.693261
6.06990 11.03708 8.45134 0.113381 0.216793 -0.332010
7.02806 13.27725 9.02998 0.036339 0.672103 -0.153451
7.83920 12.49825 10.50878 1.098699 0.422083 1.388108
4.70127 6.95593 11.92371 0.307664 -0.112943 -0.160082
4.52487 8.73047 12.07891 -0.350346 -0.568076 0.015335
3.85423 7.91719 10.64972 0.654485 -0.144671 0.191774
25.36555 9.41280 9.70940 0.089514 -0.364563 0.038055
24.07355 10.27634 8.73506 -0.277960 -0.114661 -0.255587
24.13593 10.47709 10.55590 -0.275606 -0.013507 0.349927
3.11466 11.37511 10.24264 -0.156190 -0.357722 -0.053527
4.52772 11.75199 11.29265 -0.476849 0.462490 -0.201374
4.62430 12.02751 9.53177 -0.481864 -0.016799 0.253071
5.93792 8.14501 10.76955 0.299356 -3.054782 0.653935
7.86905 9.40041 9.96418 4.694561 -0.017247 -0.984915
4.72187 10.11187 10.19881 1.674425 -3.261783 0.127938
-----------------------------------------------------------------------------------
total drift: 0.003276 -0.002141 0.026042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.2730656849 eV
energy without entropy= -109.2857470463 energy(sigma->0) = -109.27729281
d Force = 0.9122491E+00[-0.988E+00, 0.281E+01] d Energy = 0.9093633E+00 0.289E-02
d Force =-0.5209480E+02[-0.454E+02,-0.588E+02] d Ewald =-0.5295381E+02 0.859E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.909363 1 .order -0.912249 -2.812848 0.988349
(g-gl).g = 0.772E+01 g.g = 0.762E+01 gl.gl = 0.678E+01
g(Force) = 0.762E+01 g(Stress)= 0.000E+00 ortho =-0.999E-01
gamma = 1.13817
trial = 0.37490
opt step = 0.27742 (harmonic = 0.27742) maximal distance =0.05747332
next E = -109.404442 (d E = -1.04074)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1121413E+00 (-0.1335664E+01)
number of electron 53.9999981 magnetization 2.0000185
augmentation part 2.4086130 magnetization 0.1968986
free energy = -0.109385210665E+03 energy without entropy= -0.109393979761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1554990E-01 (-0.3973637E-01)
number of electron 53.9999982 magnetization 2.0000175
augmentation part 2.4167067 magnetization 0.1954481
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8012
0.8012
free energy = -0.109400760565E+03 energy without entropy= -0.109413001970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6067091E-02 (-0.2213606E-02)
number of electron 53.9999982 magnetization 2.0000161
augmentation part 2.4157139 magnetization 0.1941614
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
0.7608 1.4609
free energy = -0.109406827656E+03 energy without entropy= -0.109419608974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1788242E-02 (-0.1171743E-02)
number of electron 53.9999982 magnetization 2.0000152
augmentation part 2.4125587 magnetization 0.1955574
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
1.7876 0.7197 0.7197
free energy = -0.109405039414E+03 energy without entropy= -0.109417083818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3225565E-02 (-0.3816782E-03)
number of electron 53.9999982 magnetization 2.0000145
augmentation part 2.4146879 magnetization 0.1962442
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
2.0169 0.8231 0.8231 0.6898
free energy = -0.109408264979E+03 energy without entropy= -0.109420096847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1985351E-02 (-0.1193818E-03)
number of electron 53.9999982 magnetization 2.0000138
augmentation part 2.4137732 magnetization 0.1957496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
2.3149 0.7754 0.7754 0.7341 0.6246
free energy = -0.109410250331E+03 energy without entropy= -0.109422443882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1492917E-02 (-0.2483377E-04)
number of electron 53.9999982 magnetization 2.0000129
augmentation part 2.4143334 magnetization 0.1958141
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
2.3645 0.9751 0.9751 0.7416 0.7416 0.6043
free energy = -0.109411743248E+03 energy without entropy= -0.109423824583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1029631E-02 (-0.4520036E-05)
number of electron 53.9999982 magnetization 2.0000119
augmentation part 2.4146233 magnetization 0.1959776
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
2.3861 1.5702 0.9819 0.7201 0.7201 0.6705 0.6705
free energy = -0.109412772879E+03 energy without entropy= -0.109424788721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5932515E-03 (-0.3742572E-05)
number of electron 53.9999982 magnetization 2.0000112
augmentation part 2.4143920 magnetization 0.1959634
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
2.4420 1.9978 1.0402 0.7629 0.7629 0.6629 0.6629 0.6402
free energy = -0.109413366131E+03 energy without entropy= -0.109425432262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3309202E-03 (-0.8376312E-06)
number of electron 53.9999982 magnetization 2.0000105
augmentation part 2.4144666 magnetization 0.1960102
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.4596 2.2020 0.9738 0.9738 0.7725 0.7725 0.6332 0.6332 0.6338
free energy = -0.109413697051E+03 energy without entropy= -0.109425737901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2579055E-03 (-0.4894968E-06)
number of electron 53.9999982 magnetization 2.0000095
augmentation part 2.4144760 magnetization 0.1960438
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
2.5824 2.4444 1.2115 1.2115 0.7526 0.7526 0.6321 0.6321 0.7333 0.6173
free energy = -0.109413954956E+03 energy without entropy= -0.109425983410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3170943E-03 (-0.6509713E-06)
number of electron 53.9999982 magnetization 2.0000085
augmentation part 2.4144493 magnetization 0.1960731
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
3.1414 2.5024 1.8367 0.7677 0.7677 0.9593 0.6492 0.6492 0.8854 0.7829
0.6166
free energy = -0.109414272051E+03 energy without entropy= -0.109426295749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2069178E-03 (-0.3627057E-06)
number of electron 53.9999982 magnetization 2.0000078
augmentation part 2.4144527 magnetization 0.1960876
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
3.6971 2.5340 1.9206 1.0375 1.0375 1.0012 0.7609 0.7609 0.6331 0.6331
0.6203 0.6737
free energy = -0.109414478968E+03 energy without entropy= -0.109426497232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1311081E-03 (-0.2372974E-06)
number of electron 53.9999982 magnetization 2.0000071
augmentation part 2.4144512 magnetization 0.1960937
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
4.0599 2.5771 1.9755 1.2783 1.2783 0.7650 0.7650 0.8105 0.8105 0.6437
0.6437 0.6293 0.6551
free energy = -0.109414610077E+03 energy without entropy= -0.109426626106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8788643E-04 (-0.1312646E-06)
number of electron 53.9999982 magnetization 2.0000064
augmentation part 2.4144576 magnetization 0.1960965
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
4.4905 2.6091 2.0610 1.6520 1.2292 0.9437 0.9437 0.7602 0.7602 0.6379
0.6379 0.7163 0.6521 0.6305
free energy = -0.109414697963E+03 energy without entropy= -0.109426712677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5956480E-04 (-0.9040530E-07)
number of electron 53.9999982 magnetization 2.0000058
augmentation part 2.4144608 magnetization 0.1960950
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
5.0318 2.6443 2.3185 1.8482 1.3158 1.0309 0.9464 0.9464 0.7610 0.7610
0.6392 0.6392 0.7352 0.6390 0.6390
free energy = -0.109414757528E+03 energy without entropy= -0.109426772117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3692980E-04 (-0.5571621E-07)
number of electron 53.9999982 magnetization 2.0000055
augmentation part 2.4144576 magnetization 0.1960942
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
5.6016 2.9645 2.5037 1.6898 1.5558 0.9980 0.9980 0.7622 0.7622 0.8924
0.8924 0.6393 0.6393 0.6978 0.6357 0.6357
free energy = -0.109414794458E+03 energy without entropy= -0.109426808714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1662764E-04 (-0.2174509E-07)
number of electron 53.9999982 magnetization 2.0000050
augmentation part 2.4144581 magnetization 0.1960949
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
6.2386 3.1215 2.5373 1.6856 1.6856 1.1400 1.1400 0.9215 0.9215 0.7610
0.7610 0.8367 0.6387 0.6387 0.6620 0.6310 0.6310
free energy = -0.109414811085E+03 energy without entropy= -0.109426824759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1045191E-04 (-0.1322898E-07)
number of electron 53.9999982 magnetization 2.0000047
augmentation part 2.4144586 magnetization 0.1960947
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
6.9504 3.4468 2.5394 2.1107 1.7578 1.2719 1.0515 1.0515 0.9380 0.9380
0.7612 0.7612 0.6388 0.6388 0.7631 0.6639 0.6263 0.6263
free energy = -0.109414821537E+03 energy without entropy= -0.109426835211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5747965E-05 (-0.7664501E-08)
number of electron 53.9999982 magnetization 2.0000047
augmentation part 2.4144586 magnetization 0.1960947
free energy = -0.109414827285E+03 energy without entropy= -0.109426841208E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4781 2 -59.5874 3 -59.1262 4 -59.6762 5 -58.3225
6 -59.8014 7 -42.8500 8 -42.6257 9 -42.7947 10 -41.9168
11 -41.8814 12 -41.6663 13 -41.9047 14 -41.9033 15 -41.9230
16 -42.2413 17 -41.9827 18 -41.9339 19 -81.0239 20 -79.8257
21 -80.8605
E-fermi : -5.4276 XC(G=0): -0.2724 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4536 1.00000
2 -25.6474 1.00000
3 -23.6200 1.00000
4 -19.5193 1.00000
5 -17.0174 1.00000
6 -16.7771 1.00000
7 -16.7718 1.00000
8 -14.9268 1.00000
9 -13.3147 1.00000
10 -12.2417 1.00000
11 -11.9604 1.00000
12 -11.7215 1.00000
13 -11.4844 1.00000
14 -11.0158 1.00000
15 -10.6817 1.00000
16 -10.3692 1.00000
17 -9.8580 1.00000
18 -9.8461 1.00000
19 -9.6070 1.00000
20 -8.3642 1.00000
21 -8.0522 1.00000
22 -7.7295 1.00000
23 -7.6054 1.00000
24 -7.0352 1.00000
25 -6.9932 1.00000
26 -6.7975 1.00000
27 -5.6206 1.02107
28 -5.5795 0.97893
29 -3.3283 -0.00000
30 -1.4019 -0.00000
31 -0.5784 -0.00000
32 -0.3584 -0.00000
33 -0.2749 -0.00000
34 -0.1682 -0.00000
35 -0.0103 0.00000
36 0.1878 0.00000
37 0.2397 0.00000
38 0.2800 0.00000
39 0.3260 0.00000
40 0.3656 0.00000
41 0.3743 0.00000
42 0.3939 0.00000
43 0.4393 0.00000
44 0.4891 0.00000
45 0.5150 0.00000
46 0.5245 0.00000
47 0.5572 0.00000
48 0.5747 0.00000
49 0.6172 0.00000
50 0.6253 0.00000
51 0.6712 0.00000
52 0.7048 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3919 1.00000
2 -25.5532 1.00000
3 -22.9799 1.00000
4 -19.3170 1.00000
5 -16.9865 1.00000
6 -16.7290 1.00000
7 -15.8726 1.00000
8 -14.7356 1.00000
9 -13.2676 1.00000
10 -12.1344 1.00000
11 -11.8342 1.00000
12 -11.6368 1.00000
13 -11.4077 1.00000
14 -10.9825 1.00000
15 -10.5294 1.00000
16 -10.3340 1.00000
17 -9.5860 1.00000
18 -9.5743 1.00000
19 -9.2787 1.00000
20 -8.0967 1.00000
21 -7.8795 1.00000
22 -7.5378 1.00000
23 -7.2744 1.00000
24 -6.8809 1.00000
25 -6.8580 1.00000
26 -6.5946 1.00000
27 -4.6767 -0.00000
28 -3.1261 -0.00000
29 -2.8001 -0.00000
30 -1.1815 -0.00000
31 -0.5491 -0.00000
32 -0.2786 -0.00000
33 -0.1562 -0.00000
34 -0.1279 -0.00000
35 0.0211 0.00000
36 0.1917 0.00000
37 0.2554 0.00000
38 0.2991 0.00000
39 0.3571 0.00000
40 0.3809 0.00000
41 0.4020 0.00000
42 0.4286 0.00000
43 0.4926 0.00000
44 0.5100 0.00000
45 0.5509 0.00000
46 0.5636 0.00000
47 0.5930 0.00000
48 0.6015 0.00000
49 0.6197 0.00000
50 0.6378 0.00000
51 0.6643 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
19.733 27.538 0.009 0.024 -0.014 0.017 0.044 -0.026
27.538 38.437 0.013 0.033 -0.019 0.024 0.061 -0.036
0.009 0.013 4.372 0.002 0.001 8.156 0.004 0.002
0.024 0.033 0.002 4.375 -0.001 0.004 8.163 -0.002
-0.014 -0.019 0.001 -0.001 4.371 0.002 -0.002 8.154
0.017 0.024 8.156 0.004 0.002 15.226 0.007 0.004
0.044 0.061 0.004 8.163 -0.002 0.007 15.239 -0.004
-0.026 -0.036 0.002 -0.002 8.154 0.004 -0.004 15.222
pseudopotential strength for first ion, spin component: 2
19.734 27.540 0.008 0.023 -0.013 0.015 0.042 -0.025
27.540 38.439 0.011 0.032 -0.018 0.021 0.059 -0.034
0.008 0.011 4.371 0.002 0.001 8.154 0.004 0.002
0.023 0.032 0.002 4.376 -0.002 0.004 8.164 -0.003
-0.013 -0.018 0.001 -0.002 4.373 0.002 -0.003 8.158
0.015 0.021 8.154 0.004 0.002 15.223 0.007 0.005
0.042 0.059 0.004 8.164 -0.003 0.007 15.241 -0.005
-0.025 -0.034 0.002 -0.003 8.158 0.005 -0.005 15.229
total augmentation occupancy for first ion, spin component: 1
12.086 -6.358 -2.760 -1.300 1.539 1.122 0.527 -0.641
-6.358 3.591 1.717 0.774 -0.815 -0.672 -0.293 0.356
-2.760 1.717 6.112 -1.044 0.244 -1.958 0.378 -0.087
-1.300 0.774 -1.044 2.792 -1.384 0.374 -0.753 0.517
1.539 -0.815 0.244 -1.384 7.454 -0.084 0.522 -2.503
1.122 -0.672 -1.958 0.374 -0.084 0.659 -0.132 0.030
0.527 -0.293 0.378 -0.753 0.522 -0.132 0.221 -0.200
-0.641 0.356 -0.087 0.517 -2.503 0.030 -0.200 0.881
total augmentation occupancy for first ion, spin component: 2
0.083 -0.062 0.046 -0.033 0.038 -0.022 0.013 -0.017
-0.062 0.045 -0.023 0.031 -0.037 0.014 -0.010 0.013
0.046 -0.023 0.049 -0.008 -0.004 -0.015 0.007 -0.002
-0.033 0.031 -0.008 0.004 -0.019 0.007 -0.007 0.008
0.038 -0.037 -0.004 -0.019 0.028 -0.002 0.008 -0.021
-0.022 0.014 -0.015 0.007 -0.002 0.006 -0.003 0.001
0.013 -0.010 0.007 -0.007 0.008 -0.003 0.004 -0.004
-0.017 0.013 -0.002 0.008 -0.021 0.001 -0.004 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1363.38994 2120.67365 367.79816 75.18448 -569.75084 -355.86530
Hartree 1891.41258 2608.11419 1257.39198 61.83145 -456.69572 -282.78665
E(xc) -215.06143 -214.92363 -215.54375 -0.12114 -0.18972 0.18817
Local -3816.17764 -5284.96660 -2202.70511 -140.19235 1026.02820 638.85108
n-local -84.10092 -86.50805 -96.58893 0.13280 -3.07809 -4.95604
augment 13.48040 13.36379 15.65275 0.34757 0.27539 0.64038
Kinetic 850.23949 850.05093 871.77677 4.33646 2.07033 -0.55071
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1265707 6.7484293 -1.2739797 1.5192808 -1.3404555 -4.4790587
in kB 0.5509582 0.9010150 -0.1700951 0.2028464 -0.1789706 -0.5980205
external PRESSURE = 0.4272927 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.562E+02 -.465E+02 -.725E+02 0.651E+02 0.398E+02 0.649E+02 -.120E+02 0.860E+01 0.530E+01 -.788E-06 -.544E-05 -.757E-04
-.457E+02 -.353E+02 0.104E+03 0.454E+02 0.339E+02 -.104E+03 0.796E+00 0.500E+00 -.822E+00 -.715E-05 -.610E-04 -.316E-04
-.109E+03 -.191E+03 0.324E+01 0.111E+03 0.192E+03 -.370E+01 -.174E+01 -.120E+01 -.219E+00 -.262E-04 -.685E-04 -.408E-04
0.154E+03 0.148E+03 -.115E+03 -.161E+03 -.150E+03 0.118E+03 0.590E+01 0.158E+01 -.229E+01 -.869E-04 -.908E-04 -.615E-05
0.349E+02 0.256E+02 -.255E+01 -.359E+02 -.270E+02 0.271E+01 0.161E+01 0.199E+01 -.300E+00 0.716E-05 0.882E-05 0.186E-05
0.168E+03 -.188E+03 -.220E+02 -.171E+03 0.196E+03 0.226E+02 0.256E+01 -.537E+01 0.827E-02 0.437E-04 -.115E-03 -.484E-04
0.176E+02 -.260E+01 0.827E+02 -.201E+02 0.161E+01 -.872E+02 0.287E+01 0.124E+01 0.463E+01 0.436E-05 -.134E-04 0.199E-06
-.479E+01 -.701E+02 0.378E+02 0.393E+01 0.748E+02 -.411E+02 0.981E+00 -.448E+01 0.334E+01 -.119E-05 -.122E-04 -.633E-05
-.535E+02 -.339E+02 -.485E+02 0.579E+02 0.346E+02 0.542E+02 -.374E+01 -.401E+00 -.493E+01 -.535E-05 -.961E-05 -.139E-04
0.165E+02 0.725E+02 -.457E+02 -.164E+02 -.775E+02 0.485E+02 0.218E+00 0.484E+01 -.294E+01 -.633E-05 -.220E-04 -.659E-05
0.332E+02 -.194E+02 -.730E+02 -.345E+02 0.229E+02 0.764E+02 0.100E+01 -.405E+01 -.343E+01 -.691E-05 -.204E-04 -.810E-05
0.731E+02 0.313E+02 0.274E+02 -.767E+02 -.312E+02 -.306E+02 0.418E+01 -.151E+00 0.334E+01 0.282E-06 -.204E-04 -.841E-05
-.401E+02 0.220E+02 -.543E+00 0.455E+02 -.248E+02 0.662E+00 -.529E+01 0.233E+01 -.726E-01 0.329E-04 -.141E-04 0.134E-05
0.181E+02 -.183E+02 0.448E+02 -.200E+02 0.205E+02 -.503E+02 0.156E+01 -.225E+01 0.511E+01 -.109E-04 0.972E-05 -.248E-04
0.155E+02 -.278E+02 -.403E+02 -.170E+02 0.312E+02 0.454E+02 0.124E+01 -.335E+01 -.461E+01 -.861E-05 0.152E-04 0.237E-04
0.854E+02 -.232E+02 0.297E+01 -.912E+02 0.232E+02 -.335E+01 0.561E+01 -.370E+00 0.331E+00 -.925E-05 -.143E-04 -.885E-05
0.786E+01 -.512E+02 -.683E+02 -.676E+01 0.536E+02 0.729E+02 -.155E+01 -.200E+01 -.473E+01 0.452E-05 -.967E-05 0.616E-06
0.143E+02 -.661E+02 0.442E+02 -.128E+02 0.694E+02 -.475E+02 -.194E+01 -.327E+01 0.356E+01 0.104E-04 -.887E-05 -.180E-04
-.122E+03 0.266E+03 -.966E+01 0.148E+03 -.294E+03 -.244E+01 -.250E+02 0.251E+02 0.129E+02 -.563E-04 -.827E-04 -.493E-04
-.329E+03 0.879E+02 0.590E+02 0.365E+03 -.933E+02 -.721E+02 -.336E+02 0.565E+01 0.127E+02 -.413E-04 -.845E-04 -.528E-04
0.172E+03 0.605E+02 0.573E+02 -.178E+03 -.965E+02 -.646E+02 0.691E+01 0.337E+02 0.770E+01 0.331E-04 -.121E-03 -.655E-04
-----------------------------------------------------------------------------------------------
0.494E+02 -.586E+02 -.345E+02 0.853E-13 -.853E-13 0.142E-13 -.494E+02 0.586E+02 0.346E+02 -.131E-03 -.740E-03 -.437E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44869 9.60753 10.44624 -3.191891 1.877324 -2.328014
6.63947 11.26813 9.35912 0.570759 -0.832019 -0.431750
7.21009 12.41298 9.66371 -0.110156 0.318517 -0.681048
4.71870 7.90347 11.36104 -1.850723 0.105385 1.071646
24.37570 9.86337 9.69400 0.535416 0.589788 -0.147068
4.21328 11.33212 10.30983 -0.166448 2.673293 0.616936
6.06787 11.03681 8.44373 0.296633 0.246419 0.133567
7.02509 13.28082 9.02854 0.116987 0.260731 0.047058
7.84305 12.49648 10.51273 0.640015 0.343686 0.800609
4.69841 6.95952 11.92287 0.318505 -0.164662 -0.119656
4.52817 8.73377 12.07811 -0.339272 -0.563364 0.001284
3.85285 7.91755 10.65028 0.588799 -0.126185 0.167398
25.36446 9.41997 9.70867 0.131734 -0.446529 0.044806
24.07885 10.27928 8.73910 -0.335677 -0.129968 -0.322988
24.14095 10.47904 10.55099 -0.327209 -0.015093 0.417478
3.11859 11.37763 10.24288 -0.208651 -0.346650 -0.049720
4.52981 11.74883 11.29257 -0.446947 0.403704 -0.217410
4.62819 12.02623 9.53140 -0.483211 -0.030547 0.250712
5.94341 8.13881 10.74962 0.174933 -2.249735 0.789950
7.88300 9.38323 9.94904 2.761909 0.286526 -0.401097
4.71916 10.09358 10.18653 1.324496 -2.200623 0.357306
-----------------------------------------------------------------------------------
total drift: -0.007421 0.006773 0.036536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.4148272851 eV
energy without entropy= -109.4268412084 energy(sigma->0) = -109.41883193
d Force = 0.1295100E+00[ 0.204E-02, 0.257E+00] d Energy = 0.1417616E+00-0.123E-01
d Force = 0.1239050E+02[ 0.130E+02, 0.118E+02] d Ewald = 0.1240683E+02-0.163E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5580862E+00 (-0.4735689E+01)
number of electron 53.9999943 magnetization 2.0000042
augmentation part 2.3967215 magnetization 0.2053754
free energy = -0.109972907761E+03 energy without entropy= -0.109984846436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6173107E-01 (-0.1485418E+00)
number of electron 53.9999943 magnetization 2.0000039
augmentation part 2.4067465 magnetization 0.2089661
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8316
0.8316
free energy = -0.110034638834E+03 energy without entropy= -0.110047343609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2383421E-03 (-0.1109664E-01)
number of electron 53.9999943 magnetization 2.0000037
augmentation part 2.3960464 magnetization 0.2043575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7526
0.7526 0.7526
free energy = -0.110034877176E+03 energy without entropy= -0.110047634011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1132654E-01 (-0.2958937E-02)
number of electron 53.9999943 magnetization 2.0000033
augmentation part 2.3996466 magnetization 0.2043149
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
1.6969 0.8030 0.5769
free energy = -0.110046203713E+03 energy without entropy= -0.110057868238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7700708E-02 (-0.1743031E-02)
number of electron 53.9999943 magnetization 2.0000031
augmentation part 2.4011790 magnetization 0.2068506
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0644
2.0226 0.7249 0.7249 0.7853
free energy = -0.110053904421E+03 energy without entropy= -0.110065917348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2844655E-02 (-0.2217837E-02)
number of electron 53.9999943 magnetization 2.0000030
augmentation part 2.3960943 magnetization 0.2043788
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0116
2.2596 0.8065 0.8065 0.5927 0.5927
free energy = -0.110056749076E+03 energy without entropy= -0.110068723259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2428406E-02 (-0.9572913E-04)
number of electron 53.9999943 magnetization 2.0000028
augmentation part 2.3979555 magnetization 0.2043666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
2.2952 0.8499 0.8499 0.7699 0.5916 0.5916
free energy = -0.110059177482E+03 energy without entropy= -0.110070972636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1829607E-02 (-0.2626246E-04)
number of electron 53.9999943 magnetization 2.0000025
augmentation part 2.3982550 magnetization 0.2045000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
2.4057 1.1966 1.1966 0.6243 0.6243 0.6735 0.6735
free energy = -0.110061007089E+03 energy without entropy= -0.110072717081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1767123E-02 (-0.1172904E-04)
number of electron 53.9999943 magnetization 2.0000023
augmentation part 2.3982157 magnetization 0.2046248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
2.5387 1.4691 1.2530 0.7237 0.7237 0.6092 0.6092 0.6258
free energy = -0.110062774212E+03 energy without entropy= -0.110074466410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9389967E-03 (-0.4830612E-05)
number of electron 53.9999943 magnetization 2.0000021
augmentation part 2.3985380 magnetization 0.2047159
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
2.6301 1.7600 1.1499 0.7969 0.7969 0.6077 0.6077 0.8266 0.6105
free energy = -0.110063713208E+03 energy without entropy= -0.110075383792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7898228E-03 (-0.2987814E-05)
number of electron 53.9999943 magnetization 2.0000018
augmentation part 2.3985183 magnetization 0.2047019
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
2.7133 2.0749 1.2669 1.2669 0.7468 0.7468 0.6059 0.6059 0.6943 0.6080
free energy = -0.110064503031E+03 energy without entropy= -0.110076183752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7431550E-03 (-0.2783799E-05)
number of electron 53.9999943 magnetization 2.0000014
augmentation part 2.3984392 magnetization 0.2047038
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
3.1256 2.5124 1.5750 1.3681 1.0029 0.7580 0.7580 0.6030 0.6030 0.6840
0.6120
free energy = -0.110065246186E+03 energy without entropy= -0.110076933211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7886803E-03 (-0.4388266E-05)
number of electron 53.9999943 magnetization 2.0000012
augmentation part 2.3984408 magnetization 0.2047278
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
4.2103 2.6187 1.7838 1.2004 1.0923 0.7600 0.7600 0.6027 0.6027 0.8651
0.6151 0.6713
free energy = -0.110066034866E+03 energy without entropy= -0.110077719021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3153325E-03 (-0.1327722E-05)
number of electron 53.9999943 magnetization 2.0000011
augmentation part 2.3984176 magnetization 0.2047194
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
4.8610 2.6083 1.7048 1.3143 1.1348 1.1348 0.7605 0.7605 0.6027 0.6027
0.7346 0.6205 0.6486
free energy = -0.110066350199E+03 energy without entropy= -0.110078038077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1797933E-03 (-0.3668015E-06)
number of electron 53.9999943 magnetization 2.0000009
augmentation part 2.3984305 magnetization 0.2047205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
5.4107 2.6108 1.7918 1.7918 1.1442 1.0627 1.0627 0.7603 0.7603 0.6025
0.6025 0.7064 0.6224 0.6439
free energy = -0.110066529992E+03 energy without entropy= -0.110078217403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) :-0.2018414E-03 (-0.5261189E-06)
number of electron 53.9999943 magnetization 2.0000008
augmentation part 2.3984438 magnetization 0.2047233
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
6.0502 2.7226 2.4126 1.6366 1.2892 1.0894 1.0894 0.7632 0.7632 0.6026
0.6026 0.8256 0.6893 0.6221 0.6221
free energy = -0.110066731834E+03 energy without entropy= -0.110078419032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8371133E-04 (-0.2033420E-06)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3984379 magnetization 0.2047225
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
6.7364 2.9403 2.4342 1.5867 1.5867 1.1483 1.1483 1.0763 0.7624 0.7624
0.6026 0.6026 0.7818 0.6755 0.6172 0.6172
free energy = -0.110066815545E+03 energy without entropy= -0.110078503103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6802350E-04 (-0.1375012E-06)
number of electron 53.9999943 magnetization 2.0000006
augmentation part 2.3984288 magnetization 0.2047217
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
7.4444 3.3427 2.5257 1.7718 1.7718 1.0986 1.0986 1.1395 0.9999 0.7628
0.7628 0.6026 0.6026 0.7511 0.6626 0.6179 0.6179
free energy = -0.110066883568E+03 energy without entropy= -0.110078571423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4001698E-04 (-0.8324845E-07)
number of electron 53.9999943 magnetization 2.0000005
augmentation part 2.3984323 magnetization 0.2047244
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6077
7.8752 3.8829 2.6168 1.7938 1.7567 1.2178 1.2178 1.1918 1.1918 0.7623
0.7623 0.6026 0.6026 0.8499 0.7206 0.6601 0.6166 0.6166
free energy = -0.110066923585E+03 energy without entropy= -0.110078610797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2156103E-04 (-0.3868800E-07)
number of electron 53.9999943 magnetization 2.0000004
augmentation part 2.3984338 magnetization 0.2047246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
8.1926 4.4075 2.6549 2.2220 1.6307 1.6307 1.1272 1.1272 1.0723 1.0723
0.7624 0.7624 0.6026 0.6026 0.8443 0.7106 0.6516 0.6194 0.6194
free energy = -0.110066945146E+03 energy without entropy= -0.110078632379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 21) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1120989E-04 (-0.1864044E-07)
number of electron 53.9999943 magnetization 2.0000004
augmentation part 2.3984313 magnetization 0.2047236
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6675
8.3860 4.7867 2.5955 2.5955 1.6783 1.6783 1.2054 1.2054 1.0738 1.0738
0.7624 0.7624 0.6026 0.6026 0.9649 0.7818 0.7095 0.6353 0.6242 0.6256
free energy = -0.110066956356E+03 energy without entropy= -0.110078643811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4936361E-05 (-0.7834028E-08)
number of electron 53.9999943 magnetization 2.0000004
augmentation part 2.3984313 magnetization 0.2047236
free energy = -0.110066961293E+03 energy without entropy= -0.110078648697E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4262 2 -59.4162 3 -59.0917 4 -59.4998 5 -58.4419
6 -59.9076 7 -42.9586 8 -42.7362 9 -42.5809 10 -41.8379
11 -41.9986 12 -41.7564 13 -41.9975 14 -41.9862 15 -41.9800
16 -42.3493 17 -42.4351 18 -42.3031 19 -80.7508 20 -79.7844
21 -80.9006
E-fermi : -5.4363 XC(G=0): -0.2761 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1516 1.00000
2 -25.2450 1.00000
3 -23.3561 1.00000
4 -19.2438 1.00000
5 -17.2489 1.00000
6 -16.8322 1.00000
7 -16.8167 1.00000
8 -15.0049 1.00000
9 -13.1891 1.00000
10 -12.0672 1.00000
11 -11.8743 1.00000
12 -11.5504 1.00000
13 -11.4381 1.00000
14 -10.9427 1.00000
15 -10.6756 1.00000
16 -10.3571 1.00000
17 -9.9775 1.00000
18 -9.9673 1.00000
19 -9.5915 1.00000
20 -8.2102 1.00000
21 -8.1080 1.00000
22 -7.6604 1.00000
23 -7.5243 1.00000
24 -7.2025 1.00000
25 -6.8607 1.00000
26 -6.8142 1.00000
27 -5.6147 1.01000
28 -5.5962 0.99000
29 -2.7217 -0.00000
30 -1.5184 -0.00000
31 -0.5757 -0.00000
32 -0.3989 -0.00000
33 -0.3151 -0.00000
34 -0.2224 -0.00000
35 0.0157 0.00000
36 0.1639 0.00000
37 0.2252 0.00000
38 0.2594 0.00000
39 0.2919 0.00000
40 0.3275 0.00000
41 0.3481 0.00000
42 0.3805 0.00000
43 0.4258 0.00000
44 0.4966 0.00000
45 0.5133 0.00000
46 0.5472 0.00000
47 0.5499 0.00000
48 0.5835 0.00000
49 0.6012 0.00000
50 0.6101 0.00000
51 0.6477 0.00000
52 0.6958 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1004 1.00000
2 -25.1832 1.00000
3 -22.5954 1.00000
4 -19.0429 1.00000
5 -17.2104 1.00000
6 -16.8146 1.00000
7 -15.9036 1.00000
8 -14.8114 1.00000
9 -13.1478 1.00000
10 -11.9622 1.00000
11 -11.7767 1.00000
12 -11.4940 1.00000
13 -11.3608 1.00000
14 -10.9305 1.00000
15 -10.5255 1.00000
16 -10.3209 1.00000
17 -9.7145 1.00000
18 -9.7042 1.00000
19 -9.2536 1.00000
20 -7.9445 1.00000
21 -7.8517 1.00000
22 -7.4926 1.00000
23 -7.1803 1.00000
24 -7.0942 1.00000
25 -6.6895 1.00000
26 -6.6130 1.00000
27 -4.5331 -0.00000
28 -2.8403 -0.00000
29 -2.5845 -0.00000
30 -1.2892 -0.00000
31 -0.5360 -0.00000
32 -0.3050 -0.00000
33 -0.2169 -0.00000
34 -0.1507 -0.00000
35 0.0277 0.00000
36 0.2003 0.00000
37 0.2435 0.00000
38 0.2840 0.00000
39 0.3147 0.00000
40 0.3665 0.00000
41 0.3940 0.00000
42 0.4211 0.00000
43 0.4836 0.00000
44 0.5111 0.00000
45 0.5345 0.00000
46 0.5439 0.00000
47 0.5730 0.00000
48 0.5847 0.00000
49 0.6267 0.00000
50 0.6386 0.00000
51 0.6695 0.00000
52 0.7068 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.714 27.512 0.007 0.016 -0.015 0.013 0.030 -0.027
27.512 38.401 0.010 0.022 -0.020 0.018 0.042 -0.038
0.007 0.010 4.364 0.002 0.001 8.142 0.004 0.001
0.016 0.022 0.002 4.369 0.000 0.004 8.152 0.001
-0.015 -0.020 0.001 0.000 4.363 0.001 0.001 8.141
0.013 0.018 8.142 0.004 0.001 15.201 0.007 0.003
0.030 0.042 0.004 8.152 0.001 0.007 15.218 0.001
-0.027 -0.038 0.001 0.001 8.141 0.003 0.001 15.198
pseudopotential strength for first ion, spin component: 2
19.716 27.516 0.006 0.016 -0.013 0.011 0.029 -0.025
27.516 38.405 0.008 0.022 -0.019 0.015 0.041 -0.035
0.006 0.008 4.364 0.002 0.001 8.142 0.005 0.002
0.016 0.022 0.002 4.370 0.000 0.005 8.154 0.000
-0.013 -0.019 0.001 0.000 4.366 0.002 0.000 8.145
0.011 0.015 8.142 0.005 0.002 15.200 0.008 0.003
0.029 0.041 0.005 8.154 0.000 0.008 15.222 0.000
-0.025 -0.035 0.002 0.000 8.145 0.003 0.000 15.206
total augmentation occupancy for first ion, spin component: 1
11.458 -5.968 -1.805 -0.735 0.487 0.746 0.295 -0.221
-5.968 3.338 1.148 0.432 -0.191 -0.455 -0.159 0.109
-1.805 1.148 5.761 -1.266 -0.020 -1.818 0.455 0.013
-0.735 0.432 -1.266 2.587 -1.002 0.453 -0.680 0.366
0.487 -0.191 -0.020 -1.002 7.359 0.014 0.370 -2.467
0.746 -0.455 -1.818 0.453 0.014 0.603 -0.161 -0.006
0.295 -0.159 0.455 -0.680 0.370 -0.161 0.193 -0.138
-0.221 0.109 0.013 0.366 -2.467 -0.006 -0.138 0.864
total augmentation occupancy for first ion, spin component: 2
0.066 -0.050 0.047 -0.031 0.028 -0.022 0.013 -0.014
-0.050 0.036 -0.025 0.024 -0.032 0.014 -0.009 0.011
0.047 -0.025 0.048 -0.019 -0.002 -0.015 0.008 -0.002
-0.031 0.024 -0.019 -0.006 -0.014 0.007 -0.005 0.006
0.028 -0.032 -0.002 -0.014 0.019 -0.002 0.006 -0.018
-0.022 0.014 -0.015 0.007 -0.002 0.006 -0.003 0.001
0.013 -0.009 0.008 -0.005 0.006 -0.003 0.003 -0.003
-0.014 0.011 -0.002 0.006 -0.018 0.001 -0.003 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1353.88783 2098.37214 367.54256 61.74042 -585.15692 -351.35485
Hartree 1877.03273 2599.90551 1251.43715 59.84390 -461.77639 -286.17268
E(xc) -214.78367 -214.70810 -215.27344 -0.11758 -0.18649 0.15955
Local -3791.92961 -5257.62461 -2194.65901 -127.01497 1045.03019 639.51382
n-local -84.72514 -86.49101 -97.77615 -0.78396 -3.58503 -4.32079
augment 13.47209 13.36478 15.81475 0.54445 0.45417 0.59956
Kinetic 847.09130 847.91711 872.22197 7.15374 3.00810 -1.06643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9896801 1.6799722 0.2519705 1.3659986 -2.2123677 -2.6418100
in kB 0.1321369 0.2243011 0.0336418 0.1823810 -0.2953838 -0.3527207
external PRESSURE = 0.1300266 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.652E+02 -.260E+02 -.421E+02 0.716E+02 0.219E+02 0.372E+02 -.708E+01 0.460E+01 0.305E+01 -.314E-04 -.197E-04 -.274E-04
-.521E+02 -.397E+02 0.105E+03 0.530E+02 0.394E+02 -.103E+03 0.699E+00 0.135E+01 -.112E+01 -.359E-04 -.462E-04 0.163E-04
-.104E+03 -.185E+03 0.236E+01 0.106E+03 0.185E+03 -.254E+01 -.167E+01 -.208E+01 -.231E+00 -.326E-04 0.431E-05 0.888E-05
0.155E+03 0.143E+03 -.114E+03 -.162E+03 -.145E+03 0.117E+03 0.622E+01 0.105E+01 -.239E+01 0.649E-04 0.320E-04 -.725E-04
0.320E+02 0.216E+02 -.210E+01 -.329E+02 -.227E+02 0.227E+01 0.136E+01 0.173E+01 -.219E+00 0.171E-04 -.498E-05 0.151E-05
0.161E+03 -.175E+03 -.209E+02 -.164E+03 0.182E+03 0.211E+02 0.245E+01 -.641E+01 -.299E+00 0.371E-04 -.378E-04 0.481E-06
0.192E+02 -.343E+01 0.828E+02 -.223E+02 0.246E+01 -.882E+02 0.316E+01 0.119E+01 0.481E+01 -.572E-05 -.103E-04 0.316E-05
-.421E+01 -.704E+02 0.383E+02 0.312E+01 0.759E+02 -.422E+02 0.108E+01 -.472E+01 0.359E+01 -.547E-05 0.794E-07 0.275E-05
-.524E+02 -.329E+02 -.485E+02 0.564E+02 0.335E+02 0.537E+02 -.359E+01 -.270E+00 -.483E+01 -.790E-05 0.872E-06 0.867E-06
0.154E+02 0.736E+02 -.454E+02 -.153E+02 -.787E+02 0.483E+02 -.519E-01 0.497E+01 -.286E+01 0.828E-05 0.795E-05 -.113E-04
0.330E+02 -.207E+02 -.735E+02 -.344E+02 0.250E+02 0.776E+02 0.951E+00 -.436E+01 -.365E+01 0.588E-05 0.434E-05 -.132E-04
0.732E+02 0.313E+02 0.293E+02 -.774E+02 -.313E+02 -.331E+02 0.426E+01 -.139E+00 0.369E+01 0.162E-04 0.759E-05 -.563E-05
-.393E+02 0.233E+02 -.754E+00 0.445E+02 -.262E+02 0.890E+00 -.519E+01 0.252E+01 -.104E+00 0.180E-04 -.891E-05 0.138E-05
0.191E+02 -.172E+02 0.447E+02 -.211E+02 0.191E+02 -.500E+02 0.171E+01 -.209E+01 0.510E+01 -.358E-05 0.117E-05 -.124E-04
0.164E+02 -.266E+02 -.405E+02 -.180E+02 0.296E+02 0.453E+02 0.137E+01 -.316E+01 -.461E+01 -.109E-05 0.378E-05 0.123E-04
0.848E+02 -.207E+02 0.369E+01 -.904E+02 0.204E+02 -.407E+01 0.561E+01 -.718E-01 0.416E+00 0.854E-05 0.269E-06 0.403E-05
0.744E+01 -.506E+02 -.691E+02 -.593E+01 0.532E+02 0.747E+02 -.170E+01 -.204E+01 -.520E+01 0.470E-05 0.109E-05 0.348E-05
0.136E+02 -.651E+02 0.457E+02 -.117E+02 0.687E+02 -.496E+02 -.211E+01 -.337E+01 0.399E+01 0.712E-05 -.122E-05 0.113E-05
-.131E+03 0.263E+03 -.166E+02 0.158E+03 -.289E+03 0.805E+01 -.263E+02 0.259E+02 0.884E+01 -.116E-04 -.330E-06 -.838E-04
-.322E+03 0.858E+02 0.473E+02 0.355E+03 -.896E+02 -.566E+02 -.328E+02 0.420E+01 0.951E+01 -.524E-04 -.230E-04 -.554E-04
0.180E+03 0.441E+02 0.519E+02 -.192E+03 -.735E+02 -.572E+02 0.118E+02 0.294E+02 0.560E+01 0.625E-04 -.976E-05 -.188E-04
-----------------------------------------------------------------------------------------------
0.398E+02 -.482E+02 -.230E+02 0.853E-13 -.128E-12 -.497E-13 -.397E+02 0.482E+02 0.231E+02 0.628E-04 -.988E-04 -.244E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39284 9.60194 10.36367 -0.746095 0.480796 -1.864170
6.65918 11.24719 9.33986 1.590154 0.976857 0.524042
7.21811 12.43631 9.65794 -0.494079 -1.954143 -0.405912
4.69116 7.90371 11.37924 -0.751934 -0.480436 0.652574
24.39305 9.88415 9.69009 0.411490 0.568340 -0.051734
4.20928 11.37529 10.32162 -0.030683 0.011747 -0.074123
6.07475 11.04127 8.45275 -0.010423 0.227723 -0.641972
7.02972 13.28213 9.03062 -0.015582 0.838160 -0.324965
7.85061 12.50394 10.52296 0.381673 0.330124 0.437208
4.70640 6.95352 11.92156 0.025145 -0.225978 0.046489
4.51943 8.72119 12.07884 -0.485215 -0.062989 0.451969
3.86417 7.91507 10.65265 0.080464 -0.138465 -0.053766
25.36768 9.40596 9.71008 0.046311 -0.324075 0.031403
24.06841 10.27445 8.72998 -0.235775 -0.138245 -0.175553
24.13090 10.47706 10.56249 -0.217529 -0.109175 0.191110
3.11154 11.36945 10.24181 0.016143 -0.303329 0.036528
4.52030 11.75855 11.28891 -0.196492 0.608777 0.362356
4.61646 12.02684 9.53603 -0.235691 0.243714 0.001746
5.94155 8.10573 10.78080 0.602077 -0.906030 0.305946
7.91801 9.40335 9.95556 0.452935 0.375441 0.175801
4.74427 10.07203 10.20352 -0.186896 -0.018812 0.375025
-----------------------------------------------------------------------------------
total drift: 0.006277 -0.006787 0.017527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.0669612927 eV
energy without entropy= -110.0786486974 energy(sigma->0) = -110.07085709
d Force = 0.6474066E+00[ 0.302E+00, 0.993E+00] d Energy = 0.6521340E+00-0.473E-02
d Force = 0.3203658E+02[ 0.323E+02, 0.318E+02] d Ewald = 0.3205942E+02-0.228E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.652134 1 .order -0.647407 -0.992876 -0.301937
(g-gl).g = 0.185E+01 g.g = 0.280E+01 gl.gl = 0.762E+01
g(Force) = 0.280E+01 g(Stress)= 0.000E+00 ortho =-0.209E-01
gamma = 0.24274
trial = 0.35540
opt step = 0.50219 (harmonic = 0.51071) maximal distance =0.06100799
next E = -110.129650 (d E = -0.71482)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4678365E-01 (-0.8090990E+00)
number of electron 53.9999928 magnetization 2.0000003
augmentation part 2.3912676 magnetization 0.2085461
free energy = -0.110113740005E+03 energy without entropy= -0.110125375383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.8573905E-02 (-0.2428317E-01)
number of electron 53.9999928 magnetization 2.0000002
augmentation part 2.3929462 magnetization 0.2094585
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
0.8429
free energy = -0.110122313911E+03 energy without entropy= -0.110133963027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8707373E-03 (-0.1515017E-02)
number of electron 53.9999928 magnetization 2.0000002
augmentation part 2.3901420 magnetization 0.2072900
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7699
0.7699 0.7699
free energy = -0.110123184648E+03 energy without entropy= -0.110135158754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2286698E-02 (-0.5483735E-03)
number of electron 53.9999928 magnetization 2.0000001
augmentation part 2.3928435 magnetization 0.2080104
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9811
1.6493 0.8051 0.4890
free energy = -0.110125471346E+03 energy without entropy= -0.110137067543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1410020E-02 (-0.1865237E-03)
number of electron 53.9999928 magnetization 2.0000000
augmentation part 2.3921831 magnetization 0.2087697
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
2.0981 0.7354 0.7354 0.7178
free energy = -0.110126881366E+03 energy without entropy= -0.110138500644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7639909E-03 (-0.2638672E-03)
number of electron 53.9999928 magnetization 2.0000000
augmentation part 2.3909978 magnetization 0.2078689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0143
2.2492 0.7900 0.7900 0.6210 0.6210
free energy = -0.110127645356E+03 energy without entropy= -0.110139322239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4631046E-03 (-0.1583720E-04)
number of electron 53.9999928 magnetization 1.9999999
augmentation part 2.3916317 magnetization 0.2079905
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0129
2.3106 0.9292 0.9292 0.6902 0.6090 0.6090
free energy = -0.110128108461E+03 energy without entropy= -0.110139738900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3574283E-03 (-0.3057210E-05)
number of electron 53.9999928 magnetization 1.9999999
augmentation part 2.3912775 magnetization 0.2079115
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
2.4462 1.2358 1.2358 0.6496 0.6496 0.6249 0.6249
free energy = -0.110128465889E+03 energy without entropy= -0.110140114413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4049526E-03 (-0.2526488E-05)
number of electron 53.9999928 magnetization 1.9999998
augmentation part 2.3914100 magnetization 0.2080229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
2.5781 1.3893 1.3893 0.7341 0.7341 0.6108 0.6108 0.6483
free energy = -0.110128870842E+03 energy without entropy= -0.110140502712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2136168E-03 (-0.9751434E-06)
number of electron 53.9999928 magnetization 1.9999998
augmentation part 2.3915326 magnetization 0.2080632
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0997
2.6405 1.7492 1.1820 1.0095 0.7428 0.7428 0.6003 0.6003 0.6296
free energy = -0.110129084459E+03 energy without entropy= -0.110140711683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2098974E-03 (-0.6975269E-06)
number of electron 53.9999928 magnetization 1.9999997
augmentation part 2.3914825 magnetization 0.2080445
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
2.7898 2.1777 1.2815 1.2815 0.7329 0.7329 0.5925 0.5925 0.7023 0.6193
free energy = -0.110129294356E+03 energy without entropy= -0.110140925788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1845611E-03 (-0.6992867E-06)
number of electron 53.9999928 magnetization 1.9999996
augmentation part 2.3914605 magnetization 0.2080444
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
3.3336 2.4659 1.4755 1.4755 0.9532 0.7455 0.7455 0.5948 0.5948 0.6713
0.6265
free energy = -0.110129478917E+03 energy without entropy= -0.110141111213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1741944E-03 (-0.7587449E-06)
number of electron 53.9999928 magnetization 1.9999996
augmentation part 2.3914695 magnetization 0.2080567
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
4.2807 2.6052 1.7554 1.2944 0.9761 0.9761 0.7510 0.7510 0.5953 0.5953
0.6257 0.6571
free energy = -0.110129653112E+03 energy without entropy= -0.110141284504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9117246E-04 (-0.3553222E-06)
number of electron 53.9999928 magnetization 1.9999995
augmentation part 2.3914622 magnetization 0.2080584
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
5.0690 2.6388 1.8063 1.3248 1.3248 1.1467 0.7483 0.7483 0.5948 0.5948
0.7340 0.6458 0.6255
free energy = -0.110129744284E+03 energy without entropy= -0.110141376151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5832445E-04 (-0.1849418E-06)
number of electron 53.9999928 magnetization 1.9999995
augmentation part 2.3914614 magnetization 0.2080586
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
5.6427 2.6769 2.0542 1.5303 1.3923 0.9905 0.9905 0.7518 0.7518 0.5952
0.5952 0.7223 0.6558 0.6214
free energy = -0.110129802609E+03 energy without entropy= -0.110141434748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4607677E-04 (-0.1278144E-06)
number of electron 53.9999928 magnetization 1.9999995
augmentation part 2.3914639 magnetization 0.2080595
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
6.3175 2.7804 2.3637 1.5067 1.5067 1.1504 1.1504 0.7512 0.7512 0.5951
0.5951 0.8090 0.6869 0.6498 0.6190
free energy = -0.110129848685E+03 energy without entropy= -0.110141480758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2719680E-04 (-0.7271349E-07)
number of electron 53.9999928 magnetization 1.9999994
augmentation part 2.3914625 magnetization 0.2080592
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
6.9798 2.9894 2.5116 1.7093 1.7093 1.1226 1.0444 1.0444 0.7521 0.7521
0.5951 0.5951 0.7871 0.6793 0.6215 0.6341
free energy = -0.110129875882E+03 energy without entropy= -0.110141507974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1712636E-04 (-0.4239512E-07)
number of electron 53.9999928 magnetization 1.9999994
augmentation part 2.3914610 magnetization 0.2080594
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6049
7.6129 3.6698 2.5875 2.0415 1.5185 1.3567 1.1133 1.1133 0.9294 0.7512
0.7512 0.5951 0.5951 0.7352 0.6595 0.6205 0.6324
free energy = -0.110129893009E+03 energy without entropy= -0.110141525069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1004535E-04 (-0.2347084E-07)
number of electron 53.9999928 magnetization 1.9999994
augmentation part 2.3914606 magnetization 0.2080599
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6160
7.8814 4.0670 2.5969 1.8053 1.8053 1.4782 1.0930 1.0930 1.0807 0.7513
0.7513 0.5951 0.5951 0.8530 0.7338 0.6632 0.6218 0.6218
free energy = -0.110129903054E+03 energy without entropy= -0.110141535058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4716255E-05 (-0.9911147E-08)
number of electron 53.9999928 magnetization 1.9999994
augmentation part 2.3914606 magnetization 0.2080599
free energy = -0.110129907770E+03 energy without entropy= -0.110141539799E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4025 2 -59.3553 3 -59.0856 4 -59.4282 5 -58.4852
6 -59.9806 7 -43.0141 8 -42.7966 9 -42.5000 10 -41.8058
11 -42.0541 12 -41.7977 13 -42.0269 14 -42.0115 15 -41.9947
16 -42.4086 17 -42.6406 18 -42.4749 19 -80.6320 20 -79.7564
21 -80.9431
E-fermi : -5.4355 XC(G=0): -0.2763 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0516 1.00000
2 -25.1088 1.00000
3 -23.2293 1.00000
4 -19.1392 1.00000
5 -17.4137 1.00000
6 -16.8277 1.00000
7 -16.7864 1.00000
8 -15.0449 1.00000
9 -13.1447 1.00000
10 -12.0178 1.00000
11 -11.8533 1.00000
12 -11.4801 1.00000
13 -11.4316 1.00000
14 -10.9284 1.00000
15 -10.6784 1.00000
16 -10.3442 1.00000
17 -10.0211 1.00000
18 -10.0021 1.00000
19 -9.5824 1.00000
20 -8.2540 1.00000
21 -8.0517 1.00000
22 -7.6242 1.00000
23 -7.4786 1.00000
24 -7.3115 1.00000
25 -6.8245 1.00000
26 -6.7278 1.00000
27 -5.6099 1.00630
28 -5.5984 0.99370
29 -2.4810 -0.00000
30 -1.5679 -0.00000
31 -0.5867 -0.00000
32 -0.4583 -0.00000
33 -0.3863 -0.00000
34 -0.2118 -0.00000
35 0.0195 0.00000
36 0.1578 0.00000
37 0.2004 0.00000
38 0.2557 0.00000
39 0.2905 0.00000
40 0.3204 0.00000
41 0.3449 0.00000
42 0.3788 0.00000
43 0.4197 0.00000
44 0.4963 0.00000
45 0.5178 0.00000
46 0.5445 0.00000
47 0.5502 0.00000
48 0.5860 0.00000
49 0.6007 0.00000
50 0.6104 0.00000
51 0.6414 0.00000
52 0.6872 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0020 1.00000
2 -25.0605 1.00000
3 -22.4195 1.00000
4 -18.9415 1.00000
5 -17.3815 1.00000
6 -16.7696 1.00000
7 -15.9090 1.00000
8 -14.8537 1.00000
9 -13.1060 1.00000
10 -11.9165 1.00000
11 -11.7717 1.00000
12 -11.4280 1.00000
13 -11.3538 1.00000
14 -10.9215 1.00000
15 -10.5378 1.00000
16 -10.3008 1.00000
17 -9.7615 1.00000
18 -9.7425 1.00000
19 -9.2460 1.00000
20 -8.0000 1.00000
21 -7.7827 1.00000
22 -7.4402 1.00000
23 -7.2210 1.00000
24 -7.1078 1.00000
25 -6.6497 1.00000
26 -6.5327 1.00000
27 -4.4704 -0.00000
28 -2.8526 -0.00000
29 -2.3576 -0.00000
30 -1.3405 -0.00000
31 -0.5479 -0.00000
32 -0.4103 -0.00000
33 -0.2281 -0.00000
34 -0.1535 -0.00000
35 0.0322 0.00000
36 0.1936 0.00000
37 0.2310 0.00000
38 0.2679 0.00000
39 0.3051 0.00000
40 0.3638 0.00000
41 0.3871 0.00000
42 0.4161 0.00000
43 0.4806 0.00000
44 0.5094 0.00000
45 0.5288 0.00000
46 0.5467 0.00000
47 0.5733 0.00000
48 0.5856 0.00000
49 0.6249 0.00000
50 0.6361 0.00000
51 0.6661 0.00000
52 0.6997 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.708 27.504 0.006 0.013 -0.015 0.011 0.024 -0.028
27.504 38.389 0.008 0.018 -0.021 0.015 0.033 -0.040
0.006 0.008 4.362 0.002 0.001 8.138 0.004 0.001
0.013 0.018 0.002 4.367 0.001 0.004 8.148 0.001
-0.015 -0.021 0.001 0.001 4.361 0.001 0.001 8.137
0.011 0.015 8.138 0.004 0.001 15.193 0.008 0.002
0.024 0.033 0.004 8.148 0.001 0.008 15.212 0.003
-0.028 -0.040 0.001 0.001 8.137 0.002 0.003 15.191
pseudopotential strength for first ion, spin component: 2
19.710 27.507 0.005 0.012 -0.014 0.009 0.023 -0.026
27.507 38.394 0.007 0.017 -0.019 0.012 0.032 -0.036
0.005 0.007 4.362 0.003 0.001 8.137 0.005 0.001
0.012 0.017 0.003 4.369 0.001 0.005 8.151 0.001
-0.014 -0.019 0.001 0.001 4.364 0.001 0.001 8.141
0.009 0.012 8.137 0.005 0.001 15.192 0.009 0.002
0.023 0.032 0.005 8.151 0.001 0.009 15.216 0.002
-0.026 -0.036 0.001 0.001 8.141 0.002 0.002 15.199
total augmentation occupancy for first ion, spin component: 1
11.275 -5.854 -1.382 -0.552 -0.027 0.579 0.219 -0.014
-5.854 3.264 0.896 0.321 0.114 -0.359 -0.116 -0.012
-1.382 0.896 5.608 -1.314 -0.145 -1.757 0.471 0.061
-0.552 0.321 -1.314 2.530 -0.880 0.469 -0.660 0.318
-0.027 0.114 -0.145 -0.880 7.358 0.061 0.320 -2.466
0.579 -0.359 -1.757 0.469 0.061 0.579 -0.167 -0.024
0.219 -0.116 0.471 -0.660 0.320 -0.167 0.186 -0.118
-0.014 -0.012 0.061 0.318 -2.466 -0.024 -0.118 0.862
total augmentation occupancy for first ion, spin component: 2
0.061 -0.047 0.046 -0.029 0.024 -0.021 0.013 -0.012
-0.047 0.033 -0.024 0.021 -0.030 0.013 -0.008 0.010
0.046 -0.024 0.048 -0.023 -0.001 -0.015 0.008 -0.002
-0.029 0.021 -0.023 -0.008 -0.012 0.007 -0.005 0.006
0.024 -0.030 -0.001 -0.012 0.015 -0.002 0.005 -0.017
-0.021 0.013 -0.015 0.007 -0.002 0.005 -0.003 0.001
0.013 -0.008 0.008 -0.005 0.005 -0.003 0.003 -0.003
-0.012 0.010 -0.002 0.006 -0.017 0.001 -0.003 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1349.14906 2088.46164 368.81342 56.29181 -590.03394 -349.68769
Hartree 1870.76476 2595.94014 1249.40077 59.15636 -463.52282 -287.37042
E(xc) -214.68427 -214.62446 -215.16839 -0.11220 -0.18754 0.15095
Local -3780.71366 -5244.92794 -2193.07528 -121.83938 1051.10440 639.75267
n-local -84.78686 -86.42733 -98.09183 -1.18639 -3.71752 -4.10300
augment 13.45294 13.35023 15.84723 0.62063 0.52759 0.57988
Kinetic 846.10745 847.17649 872.30212 8.21114 3.37755 -1.30878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2335728 -0.1070758 0.9721806 1.1419546 -2.4522745 -1.9863805
in kB 0.0311854 -0.0142962 0.1298005 0.1524678 -0.3274149 -0.2652111
external PRESSURE = 0.0488966 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.698E+02 -.170E+02 -.300E+02 0.750E+02 0.141E+02 0.261E+02 -.473E+01 0.280E+01 0.236E+01 -.466E-04 0.112E-05 0.115E-05
-.547E+02 -.415E+02 0.105E+03 0.560E+02 0.415E+02 -.103E+03 0.635E+00 0.167E+01 -.126E+01 -.155E-04 -.191E-04 0.880E-05
-.103E+03 -.183E+03 0.201E+01 0.104E+03 0.182E+03 -.202E+01 -.162E+01 -.245E+01 -.232E+00 -.135E-04 -.365E-05 0.785E-05
0.156E+03 0.141E+03 -.114E+03 -.163E+03 -.143E+03 0.117E+03 0.632E+01 0.826E+00 -.243E+01 -.254E-05 0.740E-05 -.104E-04
0.308E+02 0.199E+02 -.192E+01 -.317E+02 -.210E+02 0.209E+01 0.126E+01 0.164E+01 -.186E+00 0.162E-04 -.135E-04 0.222E-05
0.159E+03 -.171E+03 -.206E+02 -.161E+03 0.177E+03 0.207E+02 0.236E+01 -.679E+01 -.437E+00 0.221E-04 -.464E-04 0.166E-04
0.198E+02 -.380E+01 0.828E+02 -.233E+02 0.287E+01 -.886E+02 0.329E+01 0.117E+01 0.488E+01 -.168E-05 -.656E-05 0.105E-05
-.396E+01 -.705E+02 0.385E+02 0.276E+01 0.764E+02 -.427E+02 0.112E+01 -.483E+01 0.370E+01 -.339E-05 0.395E-06 0.180E-05
-.519E+02 -.325E+02 -.484E+02 0.557E+02 0.330E+02 0.535E+02 -.353E+01 -.218E+00 -.479E+01 -.630E-05 -.108E-05 0.846E-07
0.149E+02 0.739E+02 -.453E+02 -.149E+02 -.792E+02 0.482E+02 -.167E+00 0.501E+01 -.282E+01 0.100E-05 0.107E-04 -.827E-05
0.329E+02 -.213E+02 -.737E+02 -.344E+02 0.260E+02 0.781E+02 0.925E+00 -.450E+01 -.375E+01 0.145E-05 -.226E-05 -.825E-05
0.732E+02 0.312E+02 0.301E+02 -.776E+02 -.313E+02 -.341E+02 0.429E+01 -.133E+00 0.384E+01 0.782E-05 0.243E-05 0.212E-05
-.389E+02 0.238E+02 -.840E+00 0.440E+02 -.267E+02 0.982E+00 -.514E+01 0.259E+01 -.116E+00 0.462E-05 0.595E-07 0.816E-06
0.195E+02 -.167E+02 0.446E+02 -.215E+02 0.186E+02 -.498E+02 0.177E+01 -.202E+01 0.509E+01 0.330E-05 -.497E-05 0.399E-05
0.168E+02 -.260E+02 -.405E+02 -.184E+02 0.290E+02 0.452E+02 0.143E+01 -.308E+01 -.461E+01 0.492E-05 -.569E-05 -.289E-05
0.845E+02 -.196E+02 0.398E+01 -.900E+02 0.193E+02 -.435E+01 0.560E+01 0.518E-01 0.449E+00 0.257E-05 -.392E-05 0.345E-05
0.726E+01 -.503E+02 -.694E+02 -.557E+01 0.530E+02 0.755E+02 -.177E+01 -.205E+01 -.541E+01 0.307E-05 -.397E-05 0.347E-05
0.134E+02 -.646E+02 0.462E+02 -.113E+02 0.684E+02 -.505E+02 -.218E+01 -.340E+01 0.417E+01 0.336E-05 -.131E-05 0.991E-06
-.134E+03 0.261E+03 -.191E+02 0.161E+03 -.287E+03 0.119E+02 -.268E+02 0.260E+02 0.728E+01 -.490E-04 -.130E-04 -.652E-05
-.319E+03 0.849E+02 0.428E+02 0.351E+03 -.882E+02 -.507E+02 -.322E+02 0.362E+01 0.825E+01 -.313E-04 -.244E-04 -.797E-05
0.183E+03 0.377E+02 0.496E+02 -.197E+03 -.646E+02 -.538E+02 0.137E+02 0.277E+02 0.455E+01 0.345E-04 -.669E-04 -.830E-06
-----------------------------------------------------------------------------------------------
0.355E+02 -.436E+02 -.185E+02 0.000E+00 -.568E-13 -.426E-13 -.355E+02 0.436E+02 0.185E+02 -.649E-04 -.195E-03 0.922E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.36978 9.59963 10.32956 0.458464 -0.128078 -1.487044
6.66731 11.23854 9.33190 1.942947 1.638011 0.899974
7.22142 12.44595 9.65556 -0.584792 -2.836702 -0.242662
4.67979 7.90381 11.38676 -0.295358 -0.753882 0.475442
24.40021 9.89274 9.68847 0.358279 0.563873 -0.013044
4.20762 11.39312 10.32649 -0.114691 -0.907641 -0.352296
6.07759 11.04311 8.45648 -0.157319 0.231214 -0.975133
7.03164 13.28267 9.03148 -0.074794 1.094555 -0.502264
7.85374 12.50702 10.52718 0.277353 0.329657 0.287739
4.70970 6.95105 11.92102 -0.097292 -0.246210 0.111750
4.51582 8.71600 12.07914 -0.546350 0.168843 0.657600
3.86884 7.91404 10.65364 -0.133458 -0.144712 -0.156742
25.36901 9.40018 9.71066 0.001751 -0.270049 0.025571
24.06409 10.27245 8.72622 -0.191720 -0.145419 -0.106503
24.12674 10.47624 10.56724 -0.169155 -0.151417 0.090535
3.10862 11.36607 10.24138 0.118213 -0.275653 0.071619
4.51637 11.76256 11.28740 -0.075355 0.700638 0.651161
4.61162 12.02709 9.53794 -0.117382 0.372683 -0.135898
5.94078 8.09206 10.79368 0.730017 -0.366061 0.063678
7.93247 9.41166 9.95825 -0.370787 0.371451 0.293360
4.75464 10.06313 10.21054 -0.958571 0.754898 0.343159
-----------------------------------------------------------------------------------
total drift: 0.017801 -0.002341 0.012102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.1299077701 eV
energy without entropy= -110.1415397986 energy(sigma->0) = -110.13378511
d Force = 0.6240292E-01[ 0.952E-04, 0.125E+00] d Energy = 0.6294648E-01-0.544E-03
d Force = 0.1337694E+02[ 0.134E+02, 0.133E+02] d Ewald = 0.1337832E+02-0.138E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1457614E+00 (-0.2969316E+01)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3871885 magnetization 0.2119504
free energy = -0.110275664478E+03 energy without entropy= -0.110288308351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2373281E-01 (-0.7553539E-01)
number of electron 53.9999925 magnetization 1.9999994
augmentation part 2.3815273 magnetization 0.2105120
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
0.7075
free energy = -0.110299397292E+03 energy without entropy= -0.110311103394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1103532E-01 (-0.3561811E-02)
number of electron 53.9999925 magnetization 1.9999994
augmentation part 2.3835648 magnetization 0.2078483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
0.7867 1.4256
free energy = -0.110310432616E+03 energy without entropy= -0.110322385430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2937379E-02 (-0.4578114E-02)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3861930 magnetization 0.2108674
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9414
1.6130 0.6056 0.6056
free energy = -0.110307495237E+03 energy without entropy= -0.110319915858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4770211E-02 (-0.8136045E-03)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3822825 magnetization 0.2102924
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
2.1692 0.7216 0.6838 0.6838
free energy = -0.110312265448E+03 energy without entropy= -0.110323893124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1419634E-02 (-0.2156351E-03)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3828475 magnetization 0.2097219
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0509
2.2216 0.6970 0.6970 0.9061 0.7331
free energy = -0.110313685082E+03 energy without entropy= -0.110325283384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8354313E-03 (-0.4997356E-04)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3829797 magnetization 0.2098067
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0577
2.3138 1.0345 1.0345 0.6665 0.6665 0.6307
free energy = -0.110314520513E+03 energy without entropy= -0.110326116363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5129457E-03 (-0.9268458E-05)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3827460 magnetization 0.2097317
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
2.4346 1.2651 1.2651 0.6492 0.6492 0.7032 0.6617
free energy = -0.110315033459E+03 energy without entropy= -0.110326634108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5103362E-03 (-0.5302539E-05)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3831719 magnetization 0.2098502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.4815 1.6427 1.1926 0.6761 0.6761 0.7148 0.7148 0.6419
free energy = -0.110315543795E+03 energy without entropy= -0.110327139634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3123660E-03 (-0.2072977E-05)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3831242 magnetization 0.2097581
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
2.5503 1.8705 1.1420 0.8829 0.7054 0.7054 0.6863 0.6863 0.6079
free energy = -0.110315856161E+03 energy without entropy= -0.110327453516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2663041E-03 (-0.1141611E-05)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3829614 magnetization 0.2097141
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
2.6886 2.1789 1.1984 1.1984 0.7311 0.7311 0.6134 0.6134 0.7461 0.6096
free energy = -0.110316122465E+03 energy without entropy= -0.110327721425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2994947E-03 (-0.1714929E-05)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3829936 magnetization 0.2097586
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
3.0578 2.3033 1.4064 1.2781 0.7395 0.7395 0.8613 0.6235 0.6235 0.7246
0.6103
free energy = -0.110316421960E+03 energy without entropy= -0.110328019310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1996572E-03 (-0.1070407E-05)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3829994 magnetization 0.2097565
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
3.7595 2.4726 1.7653 1.1637 1.0783 1.0783 0.7307 0.7307 0.6142 0.6142
0.6766 0.6152
free energy = -0.110316621617E+03 energy without entropy= -0.110328219494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1761712E-03 (-0.1120645E-05)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3830162 magnetization 0.2097614
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
4.5945 2.5676 1.6321 1.5825 1.0336 1.0336 0.7267 0.7267 0.6167 0.6167
0.7856 0.6723 0.6173
free energy = -0.110316797788E+03 energy without entropy= -0.110328395917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6826647E-04 (-0.2593568E-06)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3830220 magnetization 0.2097718
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
5.3057 2.5679 1.8224 1.8224 1.0891 1.0891 1.0935 0.7288 0.7288 0.6164
0.6164 0.7101 0.6196 0.6598
free energy = -0.110316866055E+03 energy without entropy= -0.110328463955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6578228E-04 (-0.2878319E-06)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3830072 magnetization 0.2097709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
6.0415 2.6505 2.3623 1.6616 1.4530 1.0337 1.0337 0.7288 0.7288 0.8738
0.6166 0.6166 0.6928 0.6277 0.6277
free energy = -0.110316931837E+03 energy without entropy= -0.110328529818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3177637E-04 (-0.1217911E-06)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3830062 magnetization 0.2097677
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
6.3444 2.9246 2.3845 1.7346 1.4897 1.0485 1.0485 1.0795 0.7302 0.7302
0.6163 0.6163 0.8338 0.6808 0.6202 0.6202
free energy = -0.110316963614E+03 energy without entropy= -0.110328561636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2014446E-04 (-0.6462412E-07)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3830088 magnetization 0.2097667
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
7.0267 3.4482 2.5068 1.9135 1.4537 1.4537 1.0728 1.0728 1.0476 0.7299
0.7299 0.6164 0.6164 0.7461 0.6731 0.6189 0.6189
free energy = -0.110316983758E+03 energy without entropy= -0.110328581807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1527681E-04 (-0.5159173E-07)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3830109 magnetization 0.2097678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
7.5079 3.7327 2.5845 1.9127 1.6484 1.4122 1.0731 1.0731 1.1145 0.7300
0.7300 0.9309 0.6164 0.6164 0.7420 0.6654 0.6195 0.6195
free energy = -0.110316999035E+03 energy without entropy= -0.110328597072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6528331E-05 (-0.1724659E-07)
number of electron 53.9999924 magnetization 1.9999994
augmentation part 2.3830109 magnetization 0.2097678
free energy = -0.110317005563E+03 energy without entropy= -0.110328603610E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4286 2 -59.2881 3 -59.0812 4 -59.3523 5 -58.5369
6 -60.0475 7 -42.7079 8 -42.3872 9 -42.2464 10 -41.9121
11 -41.9911 12 -41.8312 13 -42.0484 14 -42.0372 15 -42.0347
16 -42.4562 17 -42.5655 18 -42.5382 19 -80.4076 20 -79.7156
21 -81.0271
E-fermi : -5.3997 XC(G=0): -0.2819 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9087 1.00000
2 -24.8528 1.00000
3 -23.1412 1.00000
4 -19.4453 1.00000
5 -17.4771 1.00000
6 -16.8297 1.00000
7 -16.6876 1.00000
8 -14.8297 1.00000
9 -13.0521 1.00000
10 -11.9216 1.00000
11 -11.8846 1.00000
12 -11.3953 1.00000
13 -11.3166 1.00000
14 -10.8346 1.00000
15 -10.7686 1.00000
16 -10.3581 1.00000
17 -10.0748 1.00000
18 -10.0673 1.00000
19 -9.3338 1.00000
20 -8.2959 1.00000
21 -7.9165 1.00000
22 -7.6687 1.00000
23 -7.4804 1.00000
24 -7.3028 1.00000
25 -7.0379 1.00000
26 -6.5941 1.00000
27 -5.5695 1.00157
28 -5.5667 0.99843
29 -2.0336 -0.00000
30 -1.2534 -0.00000
31 -0.8395 -0.00000
32 -0.5718 -0.00000
33 -0.4241 -0.00000
34 -0.2233 -0.00000
35 0.0048 0.00000
36 0.1027 0.00000
37 0.1723 0.00000
38 0.2393 0.00000
39 0.2840 0.00000
40 0.3027 0.00000
41 0.3420 0.00000
42 0.3660 0.00000
43 0.4027 0.00000
44 0.4888 0.00000
45 0.5102 0.00000
46 0.5309 0.00000
47 0.5442 0.00000
48 0.5763 0.00000
49 0.5993 0.00000
50 0.6056 0.00000
51 0.6362 0.00000
52 0.6648 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8486 1.00000
2 -24.8260 1.00000
3 -22.3009 1.00000
4 -19.2552 1.00000
5 -17.4498 1.00000
6 -16.6726 1.00000
7 -15.8975 1.00000
8 -14.6331 1.00000
9 -13.0129 1.00000
10 -11.8283 1.00000
11 -11.8010 1.00000
12 -11.3215 1.00000
13 -11.2289 1.00000
14 -10.7647 1.00000
15 -10.6725 1.00000
16 -10.3308 1.00000
17 -9.8218 1.00000
18 -9.8142 1.00000
19 -9.0080 1.00000
20 -8.0252 1.00000
21 -7.6594 1.00000
22 -7.4591 1.00000
23 -7.2895 1.00000
24 -7.1188 1.00000
25 -6.8053 1.00000
26 -6.4332 1.00000
27 -4.3798 -0.00000
28 -2.8461 -0.00000
29 -1.9216 -0.00000
30 -1.0783 -0.00000
31 -0.7774 -0.00000
32 -0.5253 -0.00000
33 -0.2554 -0.00000
34 -0.1558 -0.00000
35 0.0255 0.00000
36 0.1304 0.00000
37 0.2084 0.00000
38 0.2533 0.00000
39 0.2979 0.00000
40 0.3463 0.00000
41 0.3782 0.00000
42 0.4094 0.00000
43 0.4730 0.00000
44 0.5040 0.00000
45 0.5224 0.00000
46 0.5404 0.00000
47 0.5727 0.00000
48 0.5884 0.00000
49 0.6180 0.00000
50 0.6253 0.00000
51 0.6501 0.00000
52 0.6811 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.705 27.500 0.005 0.004 -0.017 0.010 0.008 -0.032
27.500 38.384 0.007 0.006 -0.024 0.014 0.011 -0.044
0.005 0.007 4.359 0.002 0.000 8.133 0.004 0.000
0.004 0.006 0.002 4.365 0.001 0.004 8.145 0.002
-0.017 -0.024 0.000 0.001 4.359 0.000 0.002 8.134
0.010 0.014 8.133 0.004 0.000 15.184 0.008 0.000
0.008 0.011 0.004 8.145 0.002 0.008 15.206 0.004
-0.032 -0.044 0.000 0.002 8.134 0.000 0.004 15.185
pseudopotential strength for first ion, spin component: 2
19.707 27.503 0.004 0.004 -0.015 0.008 0.008 -0.029
27.503 38.388 0.006 0.006 -0.022 0.010 0.011 -0.040
0.004 0.006 4.358 0.003 0.000 8.132 0.005 0.001
0.004 0.006 0.003 4.367 0.001 0.005 8.147 0.002
-0.015 -0.022 0.000 0.001 4.362 0.001 0.002 8.138
0.008 0.010 8.132 0.005 0.001 15.182 0.010 0.001
0.008 0.011 0.005 8.147 0.002 0.010 15.209 0.003
-0.029 -0.040 0.001 0.002 8.138 0.001 0.003 15.193
total augmentation occupancy for first ion, spin component: 1
10.861 -5.609 -0.762 -0.232 -0.179 0.333 0.087 0.045
-5.609 3.122 0.521 0.134 0.208 -0.214 -0.044 -0.049
-0.762 0.521 5.226 -1.274 -0.302 -1.609 0.456 0.120
-0.232 0.134 -1.274 2.418 -0.806 0.455 -0.620 0.289
-0.179 0.208 -0.302 -0.806 7.356 0.120 0.290 -2.466
0.333 -0.214 -1.609 0.455 0.120 0.523 -0.162 -0.046
0.087 -0.044 0.456 -0.620 0.290 -0.162 0.172 -0.106
0.045 -0.049 0.120 0.289 -2.466 -0.046 -0.106 0.862
total augmentation occupancy for first ion, spin component: 2
0.066 -0.050 0.049 -0.026 0.024 -0.023 0.011 -0.012
-0.050 0.036 -0.023 0.018 -0.031 0.014 -0.008 0.011
0.049 -0.023 0.056 -0.026 0.000 -0.016 0.007 -0.002
-0.026 0.018 -0.026 -0.009 -0.009 0.007 -0.004 0.005
0.024 -0.031 0.000 -0.009 0.016 -0.003 0.005 -0.017
-0.023 0.014 -0.016 0.007 -0.003 0.006 -0.003 0.002
0.011 -0.008 0.007 -0.004 0.005 -0.003 0.002 -0.002
-0.012 0.011 -0.002 0.005 -0.017 0.002 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1338.54043 2089.61114 356.04241 52.91746 -586.03068 -347.10788
Hartree 1863.18575 2588.88570 1243.63930 57.78578 -464.48597 -287.06058
E(xc) -214.48202 -214.32285 -214.92904 -0.10551 -0.18903 0.16762
Local -3763.51006 -5235.64291 -2177.11504 -116.27119 1049.27832 637.30548
n-local -84.21983 -86.54681 -97.86946 -1.57385 -3.71790 -3.82612
augment 13.32184 13.23522 15.86952 0.68090 0.57948 0.57444
Kinetic 844.63784 845.20321 872.11389 8.98526 3.88949 -1.84440
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5819051 1.3668497 -1.3042788 2.4188676 -0.6762872 -1.7914467
in kB -0.2112077 0.1824946 -0.1741405 0.3229546 -0.0902943 -0.2391846
external PRESSURE = -0.0676179 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.641E+02 -.127E+01 -.490E+01 0.694E+02 -.240E+00 0.352E+01 -.413E+01 0.435E+00 0.108E+01 0.794E-05 0.292E-04 -.267E-05
-.508E+02 -.299E+02 0.107E+03 0.507E+02 0.271E+02 -.106E+03 -.766E+00 0.610E+00 -.216E+01 0.130E-04 -.601E-04 -.174E-05
-.106E+03 -.196E+03 0.551E+00 0.108E+03 0.198E+03 0.127E+00 -.608E+00 -.653E+00 -.405E-01 -.136E-04 -.640E-04 -.134E-04
0.153E+03 0.136E+03 -.112E+03 -.158E+03 -.137E+03 0.114E+03 0.634E+01 0.953E+00 -.257E+01 -.308E-04 0.821E-05 0.296E-05
0.278E+02 0.160E+02 -.133E+01 -.286E+02 -.170E+02 0.145E+01 0.106E+01 0.134E+01 -.178E+00 0.114E-04 -.194E-04 0.376E-05
0.156E+03 -.170E+03 -.198E+02 -.158E+03 0.176E+03 0.201E+02 0.248E+01 -.687E+01 -.246E+00 0.747E-04 -.589E-04 0.400E-04
0.202E+02 -.388E+01 0.807E+02 -.226E+02 0.337E+01 -.850E+02 0.301E+01 0.103E+01 0.422E+01 0.212E-04 -.454E-05 0.127E-04
-.458E+01 -.697E+02 0.362E+02 0.383E+01 0.739E+02 -.390E+02 0.882E+00 -.437E+01 0.308E+01 0.222E-05 -.645E-05 -.322E-05
-.510E+02 -.343E+02 -.476E+02 0.540E+02 0.349E+02 0.517E+02 -.326E+01 -.470E+00 -.440E+01 -.966E-05 -.901E-05 -.754E-05
0.141E+02 0.746E+02 -.450E+02 -.140E+02 -.804E+02 0.482E+02 -.358E+00 0.524E+01 -.285E+01 -.341E-05 0.111E-04 -.135E-04
0.324E+02 -.217E+02 -.726E+02 -.337E+02 0.264E+02 0.769E+02 0.862E+00 -.453E+01 -.368E+01 0.354E-06 0.265E-05 -.732E-05
0.721E+02 0.306E+02 0.314E+02 -.766E+02 -.306E+02 -.356E+02 0.420E+01 -.195E+00 0.403E+01 0.147E-05 -.135E-05 0.162E-05
-.380E+02 0.251E+02 -.978E+00 0.429E+02 -.280E+02 0.113E+01 -.500E+01 0.276E+01 -.135E+00 0.386E-04 -.255E-04 0.389E-05
0.205E+02 -.154E+02 0.445E+02 -.224E+02 0.172E+02 -.496E+02 0.189E+01 -.185E+01 0.506E+01 -.155E-04 0.430E-05 -.310E-04
0.177E+02 -.249E+02 -.408E+02 -.194E+02 0.276E+02 0.454E+02 0.156E+01 -.292E+01 -.465E+01 -.962E-05 0.110E-04 0.303E-04
0.846E+02 -.188E+02 0.409E+01 -.902E+02 0.184E+02 -.446E+01 0.564E+01 0.158E+00 0.448E+00 0.124E-04 -.104E-04 0.922E-05
0.735E+01 -.501E+02 -.686E+02 -.584E+01 0.526E+02 0.741E+02 -.168E+01 -.203E+01 -.524E+01 0.132E-04 -.115E-04 0.147E-05
0.131E+02 -.643E+02 0.463E+02 -.110E+02 0.680E+02 -.507E+02 -.217E+01 -.344E+01 0.421E+01 0.195E-04 -.506E-05 0.416E-05
-.134E+03 0.255E+03 -.241E+02 0.162E+03 -.280E+03 0.197E+02 -.273E+02 0.256E+02 0.425E+01 -.104E-04 0.865E-04 -.472E-04
-.317E+03 0.850E+02 0.357E+02 0.348E+03 -.875E+02 -.415E+02 -.320E+02 0.275E+01 0.605E+01 -.132E-03 0.426E-04 -.173E-04
0.181E+03 0.368E+02 0.428E+02 -.197E+03 -.630E+02 -.444E+02 0.152E+02 0.271E+02 0.173E+01 0.766E-04 -.666E-04 0.252E-04
-----------------------------------------------------------------------------------------------
0.342E+02 -.407E+02 -.801E+01 0.284E-13 0.284E-13 -.711E-14 -.342E+02 0.407E+02 0.802E+01 0.673E-04 -.147E-03 -.956E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.34659 9.59408 10.25510 1.111037 -1.077676 -0.306855
6.71456 11.25706 9.33768 -0.830190 -2.148329 -1.271728
7.21512 12.40654 9.64778 1.379542 2.228962 0.637581
4.65868 7.88995 11.40591 0.580016 -0.208453 -0.059071
24.41670 9.91500 9.68601 0.312667 0.432875 -0.050437
4.20322 11.40078 10.32665 0.024475 -0.895758 0.023809
6.07858 11.04994 8.44351 0.584314 0.519196 -0.008588
7.03288 13.30373 9.02333 0.126994 -0.221686 0.299094
7.86318 12.51737 10.53833 -0.227549 0.142286 -0.369635
4.71243 6.94308 11.92235 -0.226242 -0.563078 0.340926
4.50073 8.71199 12.09175 -0.478910 0.083129 0.590454
3.87278 7.90995 10.65208 -0.265253 -0.190799 -0.150471
25.37087 9.38722 9.71193 -0.115092 -0.134026 0.017652
24.05461 10.26701 8.71906 -0.101346 -0.145273 0.031444
24.11790 10.47231 10.57545 -0.099072 -0.154321 -0.005353
3.10681 11.35632 10.24210 0.073001 -0.212587 0.073401
4.50957 11.78108 11.29742 -0.167855 0.514830 0.288287
4.60278 12.03435 9.53804 -0.064859 0.338486 -0.180287
5.95327 8.06650 10.81256 0.277606 0.549962 -0.200465
7.94546 9.42997 9.96739 -0.864985 0.258205 0.195927
4.75110 10.06492 10.22655 -1.028301 0.884057 0.104315
-----------------------------------------------------------------------------------
total drift: 0.012101 -0.002116 0.002462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.3170055632 eV
energy without entropy= -110.3286036100 energy(sigma->0) = -110.32087158
d Force = 0.1784877E+00[-0.165E+00, 0.522E+00] d Energy = 0.1870978E+00-0.861E-02
d Force = 0.2220769E+02[ 0.225E+02, 0.219E+02] d Ewald = 0.2223016E+02-0.225E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.187098 1 .order -0.178488 -0.522274 0.165299
(g-gl).g = 0.147E+01 g.g = 0.136E+01 gl.gl = 0.280E+01
g(Force) = 0.136E+01 g(Stress)= 0.000E+00 ortho = 0.649E-03
gamma = 0.52415
trial = 0.38476
opt step = 0.29734 (harmonic = 0.29226) maximal distance =0.03650944
next E = -110.335684 (d E = -0.20578)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1647795E-01 (-0.1546499E+00)
number of electron 53.9999925 magnetization 1.9999994
augmentation part 2.3841792 magnetization 0.2089302
free energy = -0.110333476985E+03 energy without entropy= -0.110345156363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1223660E-02 (-0.3993881E-02)
number of electron 53.9999924 magnetization 1.9999993
augmentation part 2.3862661 magnetization 0.2097039
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6842
0.6842
free energy = -0.110334700645E+03 energy without entropy= -0.110346303735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3812924E-03 (-0.1903813E-03)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.3848622 magnetization 0.2100590
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
0.9838 0.8225
free energy = -0.110335081937E+03 energy without entropy= -0.110346678084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.7713094E-04 (-0.8739850E-04)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.3848236 magnetization 0.2094709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9877
1.1184 0.9223 0.9223
free energy = -0.110335004806E+03 energy without entropy= -0.110346631011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2295769E-03 (-0.8116202E-04)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.3858027 magnetization 0.2097211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
2.0432 0.9662 0.6258 0.6258
free energy = -0.110335234383E+03 energy without entropy= -0.110346832795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1240894E-03 (-0.3217685E-04)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.3850503 magnetization 0.2095683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
2.2210 1.1253 0.7363 0.6491 0.6491
free energy = -0.110335358473E+03 energy without entropy= -0.110346959166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4292524E-04 (-0.1868801E-05)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.3850663 magnetization 0.2095728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
2.3199 1.0779 1.0779 0.6684 0.6684 0.6466
free energy = -0.110335401398E+03 energy without entropy= -0.110347002377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4655435E-04 (-0.5456786E-06)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.3851507 magnetization 0.2096114
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
2.4357 1.3442 1.3442 0.6243 0.6243 0.7193 0.6518
free energy = -0.110335447952E+03 energy without entropy= -0.110347046745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3624408E-04 (-0.3818488E-06)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.3850573 magnetization 0.2095796
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
2.4577 1.5624 1.3565 0.7693 0.7693 0.6275 0.5837 0.5837
free energy = -0.110335484196E+03 energy without entropy= -0.110347085431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3336914E-04 (-0.1319260E-06)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.3850460 magnetization 0.2095885
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
2.5473 1.8255 1.3107 0.8242 0.8242 0.5993 0.5993 0.7353 0.6033
free energy = -0.110335517566E+03 energy without entropy= -0.110347118338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3008981E-04 (-0.7343174E-07)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.3850787 magnetization 0.2096017
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
2.7133 2.1711 1.2771 1.2771 0.7659 0.7659 0.5886 0.5886 0.7224 0.6065
free energy = -0.110335547655E+03 energy without entropy= -0.110347147617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3473224E-04 (-0.1118589E-06)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.3850826 magnetization 0.2095932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
3.0161 2.2705 1.4045 1.4045 0.7738 0.7738 0.5963 0.5963 0.8113 0.7178
0.6101
free energy = -0.110335582388E+03 energy without entropy= -0.110347182628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1740559E-04 (-0.5638601E-07)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.3850789 magnetization 0.2095900
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
3.5059 2.3416 1.5016 1.5016 1.0951 1.0951 0.7693 0.7693 0.5931 0.5931
0.6630 0.6153
free energy = -0.110335599793E+03 energy without entropy= -0.110347200061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1892227E-04 (-0.7308148E-07)
number of electron 53.9999925 magnetization 1.9999992
augmentation part 2.3850721 magnetization 0.2095897
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
4.3116 2.5785 1.6734 1.6734 1.0659 1.0659 0.7721 0.7721 0.5939 0.5939
0.7702 0.6218 0.6552
free energy = -0.110335618715E+03 energy without entropy= -0.110347218940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9174760E-05 (-0.3458852E-07)
number of electron 53.9999925 magnetization 1.9999992
augmentation part 2.3850721 magnetization 0.2095897
free energy = -0.110335627890E+03 energy without entropy= -0.110347228136E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4175 2 -59.2966 3 -59.0774 4 -59.3682 5 -58.5287
6 -60.0296 7 -42.7661 8 -42.4702 9 -42.2993 10 -41.8870
11 -42.0042 12 -41.8231 13 -42.0476 14 -42.0356 15 -42.0298
16 -42.4430 17 -42.5795 18 -42.5202 19 -80.4565 20 -79.7251
21 -81.0046
E-fermi : -5.4103 XC(G=0): -0.2745 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9274 1.00000
2 -24.9209 1.00000
3 -23.1639 1.00000
4 -19.3682 1.00000
5 -17.4604 1.00000
6 -16.8331 1.00000
7 -16.7091 1.00000
8 -14.8741 1.00000
9 -13.0678 1.00000
10 -11.9342 1.00000
11 -11.8769 1.00000
12 -11.4077 1.00000
13 -11.3458 1.00000
14 -10.8051 1.00000
15 -10.7985 1.00000
16 -10.3576 1.00000
17 -10.0670 1.00000
18 -10.0571 1.00000
19 -9.3888 1.00000
20 -8.2833 1.00000
21 -7.9429 1.00000
22 -7.6545 1.00000
23 -7.4787 1.00000
24 -7.3072 1.00000
25 -6.9919 1.00000
26 -6.6262 1.00000
27 -5.5807 1.00221
28 -5.5767 0.99779
29 -2.1296 -0.00000
30 -1.3156 -0.00000
31 -0.7469 -0.00000
32 -0.5585 -0.00000
33 -0.4121 -0.00000
34 -0.2183 -0.00000
35 0.0051 0.00000
36 0.1249 0.00000
37 0.1947 0.00000
38 0.2432 0.00000
39 0.2896 0.00000
40 0.3258 0.00000
41 0.3530 0.00000
42 0.3844 0.00000
43 0.4235 0.00000
44 0.4858 0.00000
45 0.5106 0.00000
46 0.5419 0.00000
47 0.5471 0.00000
48 0.5757 0.00000
49 0.6136 0.00000
50 0.6190 0.00000
51 0.6581 0.00000
52 0.6860 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8684 1.00000
2 -24.8904 1.00000
3 -22.3290 1.00000
4 -19.1762 1.00000
5 -17.4320 1.00000
6 -16.6936 1.00000
7 -15.9040 1.00000
8 -14.6787 1.00000
9 -13.0287 1.00000
10 -11.8348 1.00000
11 -11.7974 1.00000
12 -11.3437 1.00000
13 -11.2576 1.00000
14 -10.7989 1.00000
15 -10.6388 1.00000
16 -10.3287 1.00000
17 -9.8127 1.00000
18 -9.8026 1.00000
19 -9.0607 1.00000
20 -8.0170 1.00000
21 -7.6805 1.00000
22 -7.4442 1.00000
23 -7.2727 1.00000
24 -7.1187 1.00000
25 -6.7762 1.00000
26 -6.4617 1.00000
27 -4.4007 -0.00000
28 -2.8505 -0.00000
29 -2.0150 -0.00000
30 -1.1243 -0.00000
31 -0.6935 -0.00000
32 -0.5158 -0.00000
33 -0.2462 -0.00000
34 -0.1584 -0.00000
35 0.0314 0.00000
36 0.1430 0.00000
37 0.2027 0.00000
38 0.2603 0.00000
39 0.2932 0.00000
40 0.3531 0.00000
41 0.3741 0.00000
42 0.4195 0.00000
43 0.4808 0.00000
44 0.4984 0.00000
45 0.5185 0.00000
46 0.5618 0.00000
47 0.5849 0.00000
48 0.5935 0.00000
49 0.6168 0.00000
50 0.6334 0.00000
51 0.6519 0.00000
52 0.6930 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.705 27.500 0.005 0.006 -0.017 0.010 0.011 -0.031
27.500 38.384 0.008 0.008 -0.023 0.014 0.016 -0.043
0.005 0.008 4.360 0.002 0.000 8.134 0.004 0.000
0.006 0.008 0.002 4.366 0.001 0.004 8.145 0.002
-0.017 -0.023 0.000 0.001 4.360 0.000 0.002 8.134
0.010 0.014 8.134 0.004 0.000 15.186 0.008 0.001
0.011 0.016 0.004 8.145 0.002 0.008 15.207 0.004
-0.031 -0.043 0.000 0.002 8.134 0.001 0.004 15.186
pseudopotential strength for first ion, spin component: 2
19.708 27.504 0.004 0.006 -0.015 0.008 0.011 -0.028
27.504 38.389 0.006 0.008 -0.021 0.011 0.016 -0.039
0.004 0.006 4.359 0.003 0.000 8.133 0.005 0.001
0.006 0.008 0.003 4.367 0.001 0.005 8.148 0.001
-0.015 -0.021 0.000 0.001 4.362 0.001 0.001 8.139
0.008 0.011 8.133 0.005 0.001 15.184 0.010 0.001
0.011 0.016 0.005 8.148 0.001 0.010 15.211 0.003
-0.028 -0.039 0.001 0.001 8.139 0.001 0.003 15.194
total augmentation occupancy for first ion, spin component: 1
10.965 -5.670 -0.899 -0.303 -0.140 0.388 0.116 0.030
-5.670 3.157 0.605 0.175 0.184 -0.246 -0.060 -0.039
-0.899 0.605 5.315 -1.290 -0.269 -1.644 0.462 0.107
-0.303 0.175 -1.290 2.444 -0.822 0.461 -0.629 0.295
-0.140 0.184 -0.269 -0.822 7.365 0.108 0.296 -2.469
0.388 -0.246 -1.644 0.461 0.108 0.536 -0.164 -0.042
0.116 -0.060 0.462 -0.629 0.296 -0.164 0.175 -0.109
0.030 -0.039 0.107 0.295 -2.469 -0.042 -0.109 0.863
total augmentation occupancy for first ion, spin component: 2
0.065 -0.050 0.049 -0.026 0.024 -0.022 0.012 -0.012
-0.050 0.035 -0.024 0.019 -0.030 0.014 -0.008 0.011
0.049 -0.024 0.054 -0.025 -0.000 -0.016 0.007 -0.002
-0.026 0.019 -0.025 -0.009 -0.010 0.007 -0.004 0.005
0.024 -0.030 -0.000 -0.010 0.016 -0.003 0.005 -0.017
-0.022 0.014 -0.016 0.007 -0.003 0.006 -0.003 0.002
0.012 -0.008 0.007 -0.004 0.005 -0.003 0.002 -0.002
-0.012 0.011 -0.002 0.005 -0.017 0.002 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1341.26748 2089.40882 358.62154 53.62838 -587.21654 -347.76259
Hartree 1864.99994 2590.62234 1244.89149 58.11537 -464.33470 -287.17982
E(xc) -214.52981 -214.39334 -214.98536 -0.10673 -0.18807 0.16384
Local -3767.79814 -5238.03115 -2180.41508 -117.53898 1050.00895 637.96272
n-local -84.34832 -86.52315 -97.94304 -1.49234 -3.73121 -3.89327
augment 13.35373 13.26309 15.87279 0.66838 0.56948 0.57698
Kinetic 844.93157 845.57857 872.19320 8.80819 3.78495 -1.71678
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1793937 0.8693291 -0.8203095 2.0822649 -1.1071254 -1.8489187
in kB -0.1574665 0.1160683 -0.1095234 0.2780131 -0.1478176 -0.2468580
external PRESSURE = -0.0503072 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.654E+02 -.483E+01 -.106E+02 0.706E+02 0.301E+01 0.861E+01 -.429E+01 0.947E+00 0.137E+01 0.572E-04 -.871E-04 0.296E-03
-.517E+02 -.326E+02 0.107E+03 0.519E+02 0.306E+02 -.105E+03 -.433E+00 0.880E+00 -.195E+01 0.210E-05 -.139E-05 0.227E-03
-.105E+03 -.193E+03 0.952E+00 0.107E+03 0.195E+03 -.476E+00 -.846E+00 -.108E+01 -.965E-01 0.434E-06 -.717E-04 0.194E-03
0.153E+03 0.137E+03 -.112E+03 -.159E+03 -.138E+03 0.115E+03 0.634E+01 0.921E+00 -.254E+01 0.364E-03 -.688E-04 0.231E-03
0.285E+02 0.169E+02 -.146E+01 -.293E+02 -.179E+02 0.160E+01 0.110E+01 0.141E+01 -.178E+00 0.913E-04 0.148E-03 -.138E-04
0.157E+03 -.170E+03 -.200E+02 -.159E+03 0.176E+03 0.202E+02 0.245E+01 -.686E+01 -.288E+00 0.147E-03 0.113E-04 0.192E-03
0.201E+02 -.385E+01 0.812E+02 -.228E+02 0.325E+01 -.858E+02 0.307E+01 0.106E+01 0.436E+01 0.256E-04 -.223E-07 0.997E-04
-.445E+01 -.699E+02 0.367E+02 0.361E+01 0.744E+02 -.398E+02 0.932E+00 -.447E+01 0.321E+01 0.180E-04 -.298E-04 0.629E-04
-.512E+02 -.339E+02 -.478E+02 0.544E+02 0.345E+02 0.521E+02 -.332E+01 -.418E+00 -.449E+01 0.124E-04 -.143E-04 0.602E-04
0.143E+02 0.744E+02 -.451E+02 -.142E+02 -.801E+02 0.482E+02 -.313E+00 0.519E+01 -.284E+01 0.699E-04 -.555E-04 0.106E-03
0.325E+02 -.216E+02 -.728E+02 -.339E+02 0.263E+02 0.771E+02 0.876E+00 -.453E+01 -.369E+01 0.481E-04 0.200E-05 0.109E-03
0.723E+02 0.308E+02 0.311E+02 -.768E+02 -.308E+02 -.352E+02 0.422E+01 -.181E+00 0.399E+01 0.313E-04 -.104E-04 0.486E-04
-.382E+02 0.248E+02 -.947E+00 0.431E+02 -.277E+02 0.110E+01 -.503E+01 0.272E+01 -.131E+00 0.162E-04 0.320E-04 -.444E-05
0.202E+02 -.157E+02 0.446E+02 -.222E+02 0.175E+02 -.496E+02 0.187E+01 -.189E+01 0.507E+01 0.242E-04 0.377E-04 -.859E-05
0.175E+02 -.251E+02 -.407E+02 -.192E+02 0.280E+02 0.454E+02 0.153E+01 -.296E+01 -.464E+01 0.203E-04 0.385E-04 0.279E-05
0.846E+02 -.190E+02 0.406E+01 -.901E+02 0.186E+02 -.444E+01 0.563E+01 0.133E+00 0.449E+00 0.424E-04 -.980E-05 0.539E-04
0.733E+01 -.501E+02 -.688E+02 -.578E+01 0.527E+02 0.744E+02 -.170E+01 -.203E+01 -.528E+01 0.415E-04 -.147E-04 0.515E-04
0.132E+02 -.643E+02 0.463E+02 -.111E+02 0.681E+02 -.506E+02 -.217E+01 -.343E+01 0.420E+01 0.493E-04 -.181E-04 0.597E-04
-.134E+03 0.256E+03 -.231E+02 0.162E+03 -.282E+03 0.180E+02 -.272E+02 0.257E+02 0.490E+01 0.299E-03 -.933E-04 0.321E-03
-.317E+03 0.850E+02 0.373E+02 0.349E+03 -.877E+02 -.436E+02 -.321E+02 0.295E+01 0.655E+01 0.140E-03 -.770E-04 0.447E-03
0.181E+03 0.370E+02 0.444E+02 -.197E+03 -.633E+02 -.466E+02 0.149E+02 0.272E+02 0.239E+01 0.256E-03 -.133E-04 0.206E-03
-----------------------------------------------------------------------------------------------
0.345E+02 -.413E+02 -.104E+02 -.171E-12 0.568E-13 -.711E-14 -.345E+02 0.413E+02 0.104E+02 0.176E-02 -.296E-03 0.274E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35186 9.59534 10.27202 0.939720 -0.873496 -0.578409
6.70382 11.25285 9.33637 -0.163597 -1.146557 -0.768437
7.21655 12.41549 9.64955 0.878604 0.954694 0.379656
4.66347 7.89310 11.40156 0.394662 -0.332417 0.059621
24.41295 9.90994 9.68657 0.321782 0.461073 -0.040395
4.20422 11.39904 10.32661 -0.003967 -0.897894 -0.061255
6.07835 11.04839 8.44646 0.430271 0.461010 -0.199402
7.03259 13.29894 9.02518 0.090459 0.051673 0.142128
7.86104 12.51502 10.53579 -0.118196 0.188442 -0.228241
4.71181 6.94489 11.92205 -0.198292 -0.489224 0.288701
4.50416 8.71290 12.08889 -0.493487 0.102745 0.605374
3.87189 7.91088 10.65243 -0.236930 -0.180276 -0.152950
25.37044 9.39016 9.71165 -0.085951 -0.166548 0.019525
24.05677 10.26825 8.72069 -0.122534 -0.144629 -0.002396
24.11991 10.47320 10.57358 -0.115339 -0.152134 0.018723
3.10722 11.35853 10.24194 0.083039 -0.227600 0.073206
4.51112 11.77687 11.29514 -0.147535 0.556538 0.368977
4.60479 12.03270 9.53802 -0.076744 0.345428 -0.169610
5.95043 8.07231 10.80827 0.379913 0.355072 -0.132592
7.94251 9.42581 9.96532 -0.742899 0.282059 0.220305
4.75190 10.06452 10.22291 -1.012975 0.852040 0.157470
-----------------------------------------------------------------------------------
total drift: 0.008747 0.000998 0.004072
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.3356278902 eV
energy without entropy= -110.3472281356 energy(sigma->0) = -110.33949464
d Force = 0.1875924E-01[-0.401E-04, 0.376E-01] d Energy = 0.1862233E-01 0.137E-03
d Force =-0.5103602E+01[-0.509E+01,-0.512E+01] d Ewald =-0.5103886E+01 0.284E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1096952E+00 (-0.1168589E+01)
number of electron 53.9999960 magnetization 1.9999993
augmentation part 2.3883301 magnetization 0.2089669
free energy = -0.110445313905E+03 energy without entropy= -0.110457310907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1411790E-01 (-0.3536277E-01)
number of electron 53.9999961 magnetization 1.9999993
augmentation part 2.3800001 magnetization 0.2070801
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
0.7335
free energy = -0.110459431804E+03 energy without entropy= -0.110471357367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6681638E-02 (-0.1810596E-02)
number of electron 53.9999961 magnetization 1.9999993
augmentation part 2.3833536 magnetization 0.2077838
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8297
1.0169 0.6424
free energy = -0.110466113442E+03 energy without entropy= -0.110477712001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9688689E-03 (-0.4488680E-03)
number of electron 53.9999961 magnetization 1.9999993
augmentation part 2.3843539 magnetization 0.2090816
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
1.4544 0.9441 0.7646
free energy = -0.110467082311E+03 energy without entropy= -0.110478808234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2609385E-04 (-0.1121891E-02)
number of electron 53.9999961 magnetization 1.9999994
augmentation part 2.3810095 magnetization 0.2072824
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
2.0653 0.9213 0.5290 0.5290
free energy = -0.110467108405E+03 energy without entropy= -0.110479000571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1197619E-02 (-0.1404303E-03)
number of electron 53.9999961 magnetization 1.9999994
augmentation part 2.3836585 magnetization 0.2077455
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
2.2322 0.8389 0.8389 0.6057 0.6057
free energy = -0.110468306024E+03 energy without entropy= -0.110479910498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6892868E-03 (-0.5545966E-04)
number of electron 53.9999961 magnetization 1.9999994
augmentation part 2.3839121 magnetization 0.2080303
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0316
2.3219 1.0311 1.0311 0.5813 0.5813 0.6427
free energy = -0.110468995310E+03 energy without entropy= -0.110480596021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3664267E-03 (-0.5898255E-05)
number of electron 53.9999961 magnetization 1.9999994
augmentation part 2.3835528 magnetization 0.2079625
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0396
2.3660 1.1760 1.1760 0.5984 0.5984 0.6811 0.6811
free energy = -0.110469361737E+03 energy without entropy= -0.110480958222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2596525E-03 (-0.1322550E-05)
number of electron 53.9999961 magnetization 1.9999994
augmentation part 2.3837203 magnetization 0.2079742
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
2.4885 1.6931 1.1218 0.7773 0.7773 0.5783 0.5783 0.6199
free energy = -0.110469621390E+03 energy without entropy= -0.110481218901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3071278E-03 (-0.1716498E-05)
number of electron 53.9999961 magnetization 1.9999995
augmentation part 2.3836898 magnetization 0.2078858
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
2.6700 1.8734 1.1792 0.8471 0.8471 0.5780 0.5780 0.7379 0.6042
free energy = -0.110469928517E+03 energy without entropy= -0.110481524474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2116689E-03 (-0.6595037E-06)
number of electron 53.9999961 magnetization 1.9999995
augmentation part 2.3836742 magnetization 0.2078857
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
2.8169 2.1249 1.2499 1.2499 0.8140 0.8140 0.5758 0.5758 0.6829 0.6073
free energy = -0.110470140186E+03 energy without entropy= -0.110481736232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2239312E-03 (-0.8213800E-06)
number of electron 53.9999961 magnetization 1.9999995
augmentation part 2.3836974 magnetization 0.2078885
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
2.9699 2.4290 1.5886 1.2743 0.9124 0.8016 0.8016 0.5759 0.5759 0.6111
0.6752
free energy = -0.110470364117E+03 energy without entropy= -0.110481960299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2370369E-03 (-0.1079150E-05)
number of electron 53.9999961 magnetization 1.9999995
augmentation part 2.3836933 magnetization 0.2078629
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
4.3328 2.6519 1.8021 1.2835 0.9457 0.9457 0.7840 0.7840 0.5752 0.5752
0.6184 0.6614
free energy = -0.110470601154E+03 energy without entropy= -0.110482197148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9624300E-04 (-0.3950844E-06)
number of electron 53.9999961 magnetization 1.9999995
augmentation part 2.3837025 magnetization 0.2078619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
4.8982 2.6423 1.6377 1.4843 1.0428 1.0428 0.7939 0.7939 0.5753 0.5753
0.7539 0.6496 0.6235
free energy = -0.110470697397E+03 energy without entropy= -0.110482293432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5043037E-04 (-0.1727492E-06)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3837086 magnetization 0.2078625
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
5.5184 2.6313 1.7894 1.7894 1.1101 1.0156 1.0156 0.7887 0.7887 0.5753
0.5753 0.6964 0.6317 0.6317
free energy = -0.110470747828E+03 energy without entropy= -0.110482343893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4464688E-04 (-0.1368506E-06)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3837065 magnetization 0.2078588
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
6.2486 2.5915 2.4124 1.7478 1.3196 1.0143 1.0143 0.7952 0.7952 0.9213
0.5753 0.5753 0.6813 0.6272 0.6272
free energy = -0.110470792475E+03 energy without entropy= -0.110482388523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3022689E-04 (-0.1043553E-06)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3837079 magnetization 0.2078590
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
6.9674 3.0331 2.5378 1.7004 1.5450 1.0425 1.0425 1.0932 0.7930 0.7930
0.5753 0.5753 0.8043 0.6638 0.6195 0.6195
free energy = -0.110470822701E+03 energy without entropy= -0.110482418761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1673887E-04 (-0.5576843E-07)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3837069 magnetization 0.2078594
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
7.4307 3.4247 2.5405 1.7687 1.7687 1.1313 1.0258 1.0258 0.9925 0.7938
0.7938 0.5753 0.5753 0.7629 0.6623 0.6183 0.6183
free energy = -0.110470839440E+03 energy without entropy= -0.110482435494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.9902346E-05 (-0.2809176E-07)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3837069 magnetization 0.2078594
free energy = -0.110470849343E+03 energy without entropy= -0.110482445389E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4398 2 -59.3358 3 -59.1216 4 -59.4300 5 -58.5456
6 -59.9556 7 -42.8044 8 -42.3951 9 -42.3877 10 -41.9517
11 -41.8791 12 -41.7803 13 -42.0621 14 -42.0572 15 -42.0670
16 -42.3532 17 -42.2611 18 -42.2932 19 -80.4837 20 -79.7689
21 -80.9595
E-fermi : -5.3792 XC(G=0): -0.2775 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9185 1.00000
2 -24.9183 1.00000
3 -23.3224 1.00000
4 -19.2943 1.00000
5 -17.2649 1.00000
6 -16.8401 1.00000
7 -16.7024 1.00000
8 -14.9289 1.00000
9 -13.0413 1.00000
10 -11.8839 1.00000
11 -11.8225 1.00000
12 -11.3616 1.00000
13 -11.3191 1.00000
14 -10.7831 1.00000
15 -10.6971 1.00000
16 -10.3365 1.00000
17 -10.1046 1.00000
18 -10.0987 1.00000
19 -9.4321 1.00000
20 -8.2117 1.00000
21 -8.0032 1.00000
22 -7.6671 1.00000
23 -7.5321 1.00000
24 -7.2144 1.00000
25 -6.9714 1.00000
26 -6.6691 1.00000
27 -5.5480 1.00051
28 -5.5471 0.99949
29 -1.9219 -0.00000
30 -1.4067 -0.00000
31 -0.9541 -0.00000
32 -0.5529 -0.00000
33 -0.4202 -0.00000
34 -0.2195 -0.00000
35 0.0146 0.00000
36 0.1014 0.00000
37 0.1855 0.00000
38 0.2412 0.00000
39 0.2910 0.00000
40 0.3137 0.00000
41 0.3496 0.00000
42 0.3710 0.00000
43 0.4095 0.00000
44 0.4893 0.00000
45 0.5080 0.00000
46 0.5285 0.00000
47 0.5434 0.00000
48 0.5752 0.00000
49 0.6044 0.00000
50 0.6210 0.00000
51 0.6559 0.00000
52 0.6731 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8510 1.00000
2 -24.8883 1.00000
3 -22.5194 1.00000
4 -19.0958 1.00000
5 -17.2316 1.00000
6 -16.6874 1.00000
7 -15.9024 1.00000
8 -14.7271 1.00000
9 -12.9994 1.00000
10 -11.8061 1.00000
11 -11.7030 1.00000
12 -11.3095 1.00000
13 -11.2108 1.00000
14 -10.6996 1.00000
15 -10.6102 1.00000
16 -10.3136 1.00000
17 -9.8539 1.00000
18 -9.8480 1.00000
19 -9.0849 1.00000
20 -7.9433 1.00000
21 -7.7062 1.00000
22 -7.4834 1.00000
23 -7.2407 1.00000
24 -7.1271 1.00000
25 -6.7807 1.00000
26 -6.5172 1.00000
27 -4.4022 -0.00000
28 -2.8392 -0.00000
29 -1.7997 -0.00000
30 -1.2281 -0.00000
31 -0.8752 -0.00000
32 -0.5065 -0.00000
33 -0.2539 -0.00000
34 -0.1575 -0.00000
35 0.0427 0.00000
36 0.1195 0.00000
37 0.1982 0.00000
38 0.2713 0.00000
39 0.2966 0.00000
40 0.3493 0.00000
41 0.3811 0.00000
42 0.4163 0.00000
43 0.4727 0.00000
44 0.4993 0.00000
45 0.5375 0.00000
46 0.5592 0.00000
47 0.5942 0.00000
48 0.6007 0.00000
49 0.6139 0.00000
50 0.6250 0.00000
51 0.6474 0.00000
52 0.6777 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.708 27.505 0.004 0.002 -0.017 0.007 0.004 -0.032
27.505 38.390 0.006 0.003 -0.024 0.010 0.006 -0.044
0.004 0.006 4.360 0.002 0.000 8.135 0.004 0.001
0.002 0.003 0.002 4.366 0.001 0.004 8.146 0.002
-0.017 -0.024 0.000 0.001 4.360 0.001 0.002 8.136
0.007 0.010 8.135 0.004 0.001 15.188 0.008 0.001
0.004 0.006 0.004 8.146 0.002 0.008 15.209 0.003
-0.032 -0.044 0.001 0.002 8.136 0.001 0.003 15.189
pseudopotential strength for first ion, spin component: 2
19.710 27.508 0.003 0.002 -0.015 0.005 0.004 -0.029
27.508 38.394 0.004 0.003 -0.022 0.007 0.006 -0.041
0.003 0.004 4.360 0.003 0.001 8.134 0.005 0.001
0.002 0.003 0.003 4.367 0.001 0.005 8.148 0.001
-0.015 -0.022 0.001 0.001 4.363 0.001 0.001 8.140
0.005 0.007 8.134 0.005 0.001 15.186 0.010 0.002
0.004 0.006 0.005 8.148 0.001 0.010 15.212 0.002
-0.029 -0.041 0.001 0.001 8.140 0.002 0.002 15.197
total augmentation occupancy for first ion, spin component: 1
10.973 -5.676 -0.891 -0.158 0.572 0.384 0.056 -0.256
-5.676 3.162 0.597 0.087 -0.239 -0.245 -0.027 0.128
-0.891 0.597 5.284 -1.331 -0.189 -1.631 0.477 0.076
-0.158 0.087 -1.331 2.474 -0.887 0.477 -0.638 0.321
0.572 -0.239 -0.189 -0.887 7.378 0.075 0.321 -2.477
0.384 -0.245 -1.631 0.477 0.075 0.530 -0.170 -0.029
0.056 -0.027 0.477 -0.638 0.321 -0.170 0.178 -0.119
-0.256 0.128 0.076 0.321 -2.477 -0.029 -0.119 0.867
total augmentation occupancy for first ion, spin component: 2
0.071 -0.054 0.051 -0.028 0.030 -0.023 0.013 -0.015
-0.054 0.038 -0.025 0.019 -0.034 0.014 -0.008 0.012
0.051 -0.025 0.054 -0.028 0.000 -0.017 0.008 -0.003
-0.028 0.019 -0.028 -0.007 -0.009 0.008 -0.004 0.005
0.030 -0.034 0.000 -0.009 0.022 -0.003 0.005 -0.019
-0.023 0.014 -0.017 0.008 -0.003 0.006 -0.003 0.002
0.013 -0.008 0.008 -0.004 0.005 -0.003 0.002 -0.003
-0.015 0.012 -0.003 0.005 -0.019 0.002 -0.003 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1334.81683 2084.96516 356.97712 47.42537 -587.77441 -347.37936
Hartree 1861.26788 2583.81423 1243.54217 56.17223 -463.76379 -286.54493
E(xc) -214.36842 -214.16917 -214.80482 -0.14105 -0.18470 0.17478
Local -3757.71447 -5226.87131 -2177.91662 -110.29911 1049.46515 636.89508
n-local -83.91383 -86.56159 -97.55956 -1.14408 -3.87620 -4.04916
augment 13.37366 13.34227 15.88289 0.64620 0.62218 0.58313
Kinetic 843.69531 844.23685 871.03444 8.56453 4.34774 -1.47147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8988894 -0.2994213 -1.9002346 1.2240796 -1.1640317 -1.7919370
in kB -0.2535298 -0.0399772 -0.2537094 0.1634327 -0.1554154 -0.2392501
external PRESSURE = -0.1824055 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.516E+02 0.456E-01 0.173E+01 0.586E+02 -.161E+01 -.264E+01 -.746E+01 0.104E+01 0.976E+00 0.442E-04 0.773E-04 -.520E-05
-.530E+02 -.344E+02 0.108E+03 0.534E+02 0.331E+02 -.106E+03 -.375E+00 0.110E+01 -.201E+01 0.195E-04 0.289E-05 0.228E-04
-.104E+03 -.190E+03 0.115E+01 0.105E+03 0.192E+03 -.946E+00 -.102E+01 -.128E+01 -.437E+00 -.135E-04 -.476E-04 -.781E-06
0.150E+03 0.135E+03 -.111E+03 -.156E+03 -.136E+03 0.113E+03 0.626E+01 0.116E+01 -.262E+01 -.153E-04 0.947E-05 0.541E-05
0.264E+02 0.142E+02 -.102E+01 -.270E+02 -.150E+02 0.111E+01 0.954E+00 0.117E+01 -.176E+00 -.702E-04 -.202E-04 0.688E-05
0.156E+03 -.176E+03 -.200E+02 -.159E+03 0.183E+03 0.204E+02 0.261E+01 -.649E+01 -.132E+00 0.448E-04 -.105E-04 0.102E-04
0.206E+02 -.482E+01 0.809E+02 -.234E+02 0.432E+01 -.855E+02 0.315E+01 0.937E+00 0.437E+01 0.136E-04 0.927E-05 0.132E-04
-.400E+01 -.693E+02 0.362E+02 0.318E+01 0.734E+02 -.390E+02 0.954E+00 -.436E+01 0.312E+01 0.305E-05 -.173E-04 -.652E-06
-.509E+02 -.342E+02 -.482E+02 0.543E+02 0.348E+02 0.529E+02 -.337E+01 -.475E+00 -.463E+01 -.965E-05 -.102E-04 -.115E-04
0.142E+02 0.741E+02 -.447E+02 -.140E+02 -.798E+02 0.478E+02 -.297E+00 0.522E+01 -.285E+01 -.223E-05 -.121E-04 -.113E-05
0.324E+02 -.211E+02 -.716E+02 -.337E+02 0.252E+02 0.754E+02 0.910E+00 -.436E+01 -.353E+01 0.123E-06 0.153E-04 -.838E-06
0.713E+02 0.304E+02 0.311E+02 -.754E+02 -.304E+02 -.350E+02 0.409E+01 -.221E+00 0.392E+01 -.456E-05 0.987E-06 -.333E-05
-.376E+02 0.257E+02 -.104E+01 0.424E+02 -.287E+02 0.120E+01 -.495E+01 0.285E+01 -.144E+00 0.810E-06 -.250E-04 0.382E-05
0.209E+02 -.149E+02 0.446E+02 -.230E+02 0.165E+02 -.496E+02 0.196E+01 -.177E+01 0.508E+01 -.279E-04 0.198E-05 -.224E-04
0.182E+02 -.243E+02 -.410E+02 -.200E+02 0.271E+02 0.457E+02 0.164E+01 -.286E+01 -.470E+01 -.248E-04 0.687E-05 0.233E-04
0.850E+02 -.193E+02 0.401E+01 -.907E+02 0.191E+02 -.439E+01 0.566E+01 0.112E+00 0.433E+00 0.274E-04 -.409E-05 0.280E-05
0.748E+01 -.506E+02 -.676E+02 -.622E+01 0.529E+02 0.724E+02 -.156E+01 -.204E+01 -.495E+01 0.115E-04 -.197E-05 -.463E-05
0.132E+02 -.645E+02 0.456E+02 -.113E+02 0.680E+02 -.495E+02 -.204E+01 -.338E+01 0.398E+01 0.124E-04 -.595E-06 0.586E-05
-.131E+03 0.254E+03 -.263E+02 0.158E+03 -.279E+03 0.228E+02 -.271E+02 0.255E+02 0.340E+01 0.610E-04 0.881E-04 -.168E-04
-.320E+03 0.841E+02 0.339E+02 0.354E+03 -.864E+02 -.396E+02 -.332E+02 0.244E+01 0.570E+01 -.793E-04 0.131E-03 -.887E-05
0.175E+03 0.434E+02 0.396E+02 -.189E+03 -.722E+02 -.407E+02 0.136E+02 0.286E+02 0.116E+01 -.835E-05 0.112E-03 0.361E-04
-----------------------------------------------------------------------------------------------
0.396E+02 -.429E+02 -.596E+01 0.284E-13 -.284E-13 0.711E-14 -.396E+02 0.429E+02 0.597E+01 -.174E-04 0.306E-03 0.542E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35956 9.57772 10.23301 -0.436593 -0.519583 0.062540
6.71917 11.23969 9.32498 0.027504 -0.219534 -0.546730
7.22968 12.41718 9.65327 0.286229 0.364887 -0.233233
4.66231 7.88186 11.41001 0.366253 0.208675 -0.075900
24.42503 9.92671 9.68490 0.296083 0.332241 -0.080044
4.20245 11.38608 10.32559 0.130894 0.229146 0.295470
6.08636 11.05919 8.43791 0.408107 0.438121 -0.302999
7.03468 13.30799 9.02456 0.131507 -0.226918 0.324272
7.86259 12.52235 10.53606 0.052480 0.167327 -0.012991
4.70935 6.93314 11.92768 -0.151721 -0.492370 0.270781
4.48958 8.71317 12.10449 -0.321547 -0.262127 0.264810
3.86921 7.90610 10.64912 -0.004482 -0.207757 0.061840
25.36964 9.38221 9.71248 -0.115358 -0.102490 0.016335
24.05093 10.26358 8.71788 -0.086305 -0.121967 0.029796
24.11445 10.46898 10.57709 -0.095192 -0.109394 0.028525
3.10800 11.35073 10.24352 -0.055418 -0.170846 0.050391
4.50588 11.79388 11.30555 -0.298716 0.319706 -0.130297
4.60002 12.04163 9.53505 -0.186803 0.109950 0.045893
5.96199 8.06872 10.81321 -0.061207 0.357670 -0.076773
7.93436 9.43788 9.97275 0.064414 0.102024 -0.003403
4.73258 10.08030 10.23189 0.049871 -0.196761 0.011715
-----------------------------------------------------------------------------------
total drift: 0.007900 0.011537 0.001313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.4708493427 eV
energy without entropy= -110.4824453892 energy(sigma->0) = -110.47471469
d Force = 0.1353635E+00[ 0.520E-01, 0.219E+00] d Energy = 0.1352215E+00 0.142E-03
d Force = 0.1253648E+02[ 0.125E+02, 0.125E+02] d Ewald = 0.1253871E+02-0.223E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.135221 1 .order -0.135363 -0.218730 -0.051997
(g-gl).g = 0.549E+00 g.g = 0.595E+00 gl.gl = 0.136E+01
g(Force) = 0.595E+00 g(Stress)= 0.000E+00 ortho = 0.459E-03
gamma = 0.40470
trial = 0.36727
opt step = 0.48181 (harmonic = 0.48181) maximal distance =0.02232091
next E = -110.479099 (d E = -0.14347)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5663928E-02 (-0.1138382E+00)
number of electron 53.9999983 magnetization 1.9999996
augmentation part 2.3846373 magnetization 0.2077074
free energy = -0.110476503369E+03 energy without entropy= -0.110488148199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9645248E-03 (-0.3510479E-02)
number of electron 53.9999983 magnetization 1.9999996
augmentation part 2.3817316 magnetization 0.2069551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7201
0.7201
free energy = -0.110477467894E+03 energy without entropy= -0.110489095328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8662416E-03 (-0.2248331E-03)
number of electron 53.9999983 magnetization 1.9999996
augmentation part 2.3831677 magnetization 0.2072820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8047
1.0086 0.6008
free energy = -0.110478334135E+03 energy without entropy= -0.110489934963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9077850E-04 (-0.4693904E-04)
number of electron 53.9999983 magnetization 1.9999996
augmentation part 2.3833918 magnetization 0.2076518
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
1.6249 0.9141 0.6969
free energy = -0.110478424914E+03 energy without entropy= -0.110490037689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1472429E-04 (-0.1027194E-03)
number of electron 53.9999983 magnetization 1.9999996
augmentation part 2.3824805 magnetization 0.2070848
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0044
2.0566 0.8961 0.5325 0.5325
free energy = -0.110478410189E+03 energy without entropy= -0.110490025647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1661517E-03 (-0.2364065E-04)
number of electron 53.9999983 magnetization 1.9999996
augmentation part 2.3833016 magnetization 0.2073001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
2.2302 0.8340 0.8340 0.5889 0.5889
free energy = -0.110478576341E+03 energy without entropy= -0.110490172502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1146336E-03 (-0.2171894E-05)
number of electron 53.9999983 magnetization 1.9999996
augmentation part 2.3833004 magnetization 0.2073623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0305
2.3194 1.0351 1.0351 0.5748 0.5748 0.6439
free energy = -0.110478690975E+03 energy without entropy= -0.110490289555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7074246E-04 (-0.5528504E-06)
number of electron 53.9999983 magnetization 1.9999997
augmentation part 2.3832069 magnetization 0.2073426
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0456
2.3700 1.2041 1.2041 0.5925 0.5925 0.6780 0.6780
free energy = -0.110478761717E+03 energy without entropy= -0.110490359207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4888180E-04 (-0.1797583E-06)
number of electron 53.9999983 magnetization 1.9999997
augmentation part 2.3832445 magnetization 0.2073392
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
2.4889 1.6526 1.1324 0.7708 0.7708 0.5759 0.5759 0.6159
free energy = -0.110478810599E+03 energy without entropy= -0.110490408287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5377346E-04 (-0.1658125E-06)
number of electron 53.9999983 magnetization 1.9999997
augmentation part 2.3832307 magnetization 0.2073108
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
2.6532 1.8359 1.1865 0.8847 0.8847 0.5741 0.5741 0.7443 0.6084
free energy = -0.110478864372E+03 energy without entropy= -0.110490461393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4391599E-04 (-0.1133394E-06)
number of electron 53.9999983 magnetization 1.9999997
augmentation part 2.3832296 magnetization 0.2073092
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1610
2.8558 2.1741 1.2483 1.2483 0.8213 0.8213 0.5725 0.5725 0.6841 0.6116
free energy = -0.110478908288E+03 energy without entropy= -0.110490505394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3812482E-04 (-0.9586222E-07)
number of electron 53.9999983 magnetization 1.9999997
augmentation part 2.3832399 magnetization 0.2073109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
2.9755 2.3708 1.4697 1.3704 0.9542 0.8171 0.8171 0.5724 0.5724 0.6145
0.6863
free energy = -0.110478946413E+03 energy without entropy= -0.110490543633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4040300E-04 (-0.1336109E-06)
number of electron 53.9999983 magnetization 1.9999997
augmentation part 2.3832389 magnetization 0.2073068
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
4.1356 2.6472 1.7962 1.3452 0.9530 0.9530 0.8036 0.8036 0.5720 0.5720
0.6192 0.6651
free energy = -0.110478986816E+03 energy without entropy= -0.110490583948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2045091E-04 (-0.8025790E-07)
number of electron 53.9999983 magnetization 1.9999997
augmentation part 2.3832411 magnetization 0.2073056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
4.7849 2.6371 1.5698 1.5698 1.0455 1.0455 0.8159 0.8159 0.5721 0.5721
0.7658 0.6555 0.6237
free energy = -0.110479007267E+03 energy without entropy= -0.110490604415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1120086E-04 (-0.4261759E-07)
number of electron 53.9999983 magnetization 1.9999997
augmentation part 2.3832426 magnetization 0.2073045
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
5.6641 2.6429 1.7769 1.7769 1.2145 1.0365 1.0365 0.8089 0.8089 0.5721
0.5721 0.6992 0.6337 0.6337
free energy = -0.110479018468E+03 energy without entropy= -0.110490615617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 16) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1006560E-04 (-0.3600634E-07)
number of electron 53.9999983 magnetization 1.9999997
augmentation part 2.3832423 magnetization 0.2073032
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
6.2185 2.6697 2.1506 1.6136 1.3812 1.0474 1.0474 0.8132 0.8132 0.5721
0.5721 0.8716 0.6887 0.6293 0.6293
free energy = -0.110479028534E+03 energy without entropy= -0.110490625675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4944825E-05 (-0.1582291E-07)
number of electron 53.9999983 magnetization 1.9999997
augmentation part 2.3832423 magnetization 0.2073032
free energy = -0.110479033478E+03 energy without entropy= -0.110490630624E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at 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 -59.3501 3 -59.1369 4 -59.4503 5 -58.5502
6 -59.9346 7 -42.8161 8 -42.3733 9 -42.4168 10 -41.9725
11 -41.8431 12 -41.7683 13 -42.0643 14 -42.0616 15 -42.0763
16 -42.3258 17 -42.1632 18 -42.2238 19 -80.4930 20 -79.7841
21 -80.9469
E-fermi : -5.3699 XC(G=0): -0.2738 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9247 1.00000
2 -24.9176 1.00000
3 -23.3720 1.00000
4 -19.2725 1.00000
5 -17.2033 1.00000
6 -16.8406 1.00000
7 -16.7002 1.00000
8 -14.9461 1.00000
9 -13.0331 1.00000
10 -11.8747 1.00000
11 -11.8020 1.00000
12 -11.3532 1.00000
13 -11.3091 1.00000
14 -10.7786 1.00000
15 -10.6660 1.00000
16 -10.3303 1.00000
17 -10.1164 1.00000
18 -10.1063 1.00000
19 -9.4469 1.00000
20 -8.2029 1.00000
21 -8.0173 1.00000
22 -7.6831 1.00000
23 -7.5419 1.00000
24 -7.1731 1.00000
25 -6.9638 1.00000
26 -6.6808 1.00000
27 -5.5394 1.00121
28 -5.5372 0.99879
29 -1.8655 -0.00000
30 -1.4365 -0.00000
31 -1.0256 -0.00000
32 -0.5486 -0.00000
33 -0.4201 -0.00000
34 -0.2218 -0.00000
35 0.0178 0.00000
36 0.0992 0.00000
37 0.1898 0.00000
38 0.2443 0.00000
39 0.2963 0.00000
40 0.3150 0.00000
41 0.3510 0.00000
42 0.3740 0.00000
43 0.4135 0.00000
44 0.4936 0.00000
45 0.5116 0.00000
46 0.5324 0.00000
47 0.5446 0.00000
48 0.5769 0.00000
49 0.6127 0.00000
50 0.6262 0.00000
51 0.6587 0.00000
52 0.6769 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8544 1.00000
2 -24.8875 1.00000
3 -22.5791 1.00000
4 -19.0723 1.00000
5 -17.1683 1.00000
6 -16.6854 1.00000
7 -15.9004 1.00000
8 -14.7425 1.00000
9 -12.9902 1.00000
10 -11.7986 1.00000
11 -11.6749 1.00000
12 -11.3027 1.00000
13 -11.1964 1.00000
14 -10.6721 1.00000
15 -10.6019 1.00000
16 -10.3086 1.00000
17 -9.8667 1.00000
18 -9.8568 1.00000
19 -9.0953 1.00000
20 -7.9288 1.00000
21 -7.7195 1.00000
22 -7.4969 1.00000
23 -7.2564 1.00000
24 -7.0915 1.00000
25 -6.7792 1.00000
26 -6.5319 1.00000
27 -4.4037 -0.00000
28 -2.8355 -0.00000
29 -1.7370 -0.00000
30 -1.2680 -0.00000
31 -0.9364 -0.00000
32 -0.4995 -0.00000
33 -0.2562 -0.00000
34 -0.1591 -0.00000
35 0.0447 0.00000
36 0.1187 0.00000
37 0.1978 0.00000
38 0.2758 0.00000
39 0.3010 0.00000
40 0.3516 0.00000
41 0.3852 0.00000
42 0.4177 0.00000
43 0.4759 0.00000
44 0.5071 0.00000
45 0.5381 0.00000
46 0.5629 0.00000
47 0.5990 0.00000
48 0.6026 0.00000
49 0.6186 0.00000
50 0.6288 0.00000
51 0.6486 0.00000
52 0.6799 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.710 27.506 0.004 0.001 -0.017 0.007 0.002 -0.032
27.506 38.393 0.005 0.001 -0.024 0.009 0.002 -0.045
0.004 0.005 4.360 0.002 0.000 8.135 0.004 0.001
0.001 0.001 0.002 4.367 0.001 0.004 8.147 0.002
-0.017 -0.024 0.000 0.001 4.361 0.001 0.002 8.136
0.007 0.009 8.135 0.004 0.001 15.189 0.008 0.002
0.002 0.002 0.004 8.147 0.002 0.008 15.209 0.003
-0.032 -0.045 0.001 0.002 8.136 0.002 0.003 15.190
pseudopotential strength for first ion, spin component: 2
19.712 27.509 0.002 0.001 -0.016 0.004 0.002 -0.029
27.509 38.397 0.003 0.001 -0.022 0.006 0.003 -0.041
0.002 0.003 4.360 0.003 0.001 8.134 0.005 0.001
0.001 0.001 0.003 4.368 0.001 0.005 8.149 0.001
-0.016 -0.022 0.001 0.001 4.363 0.001 0.001 8.141
0.004 0.006 8.134 0.005 0.001 15.186 0.010 0.002
0.002 0.003 0.005 8.149 0.001 0.010 15.213 0.002
-0.029 -0.041 0.001 0.001 8.141 0.002 0.002 15.198
total augmentation occupancy for first ion, spin component: 1
10.981 -5.682 -0.882 -0.114 0.790 0.380 0.038 -0.343
-5.682 3.167 0.591 0.060 -0.369 -0.243 -0.017 0.179
-0.882 0.591 5.271 -1.343 -0.162 -1.626 0.482 0.065
-0.114 0.060 -1.343 2.484 -0.898 0.482 -0.641 0.326
0.790 -0.369 -0.162 -0.898 7.390 0.064 0.326 -2.482
0.380 -0.243 -1.626 0.482 0.064 0.528 -0.172 -0.025
0.038 -0.017 0.482 -0.641 0.326 -0.172 0.179 -0.121
-0.343 0.179 0.065 0.326 -2.482 -0.025 -0.121 0.870
total augmentation occupancy for first ion, spin component: 2
0.073 -0.055 0.051 -0.028 0.032 -0.024 0.013 -0.015
-0.055 0.039 -0.026 0.019 -0.036 0.015 -0.008 0.013
0.051 -0.026 0.054 -0.029 0.000 -0.017 0.008 -0.003
-0.028 0.019 -0.029 -0.006 -0.009 0.008 -0.004 0.005
0.032 -0.036 0.000 -0.009 0.024 -0.004 0.005 -0.020
-0.024 0.015 -0.017 0.008 -0.004 0.006 -0.003 0.002
0.013 -0.008 0.008 -0.004 0.005 -0.003 0.002 -0.003
-0.015 0.013 -0.003 0.005 -0.020 0.002 -0.003 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1332.64528 2083.58581 356.61662 45.64391 -587.91535 -347.02573
Hartree 1860.00573 2581.65824 1243.19025 55.59867 -463.55432 -286.30430
E(xc) -214.31987 -214.09923 -214.74871 -0.15168 -0.18378 0.17746
Local -3754.30378 -5223.33290 -2177.35533 -108.21387 1049.22690 636.29634
n-local -83.75284 -86.56805 -97.41635 -1.03318 -3.92285 -4.07940
augment 13.37870 13.36407 15.88143 0.63875 0.63798 0.58423
Kinetic 843.36759 843.82874 870.65887 8.46853 4.51479 -1.40197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0350454 -0.6191693 -2.2290753 0.9511209 -1.1966211 -1.7533816
in kB -0.2717086 -0.0826682 -0.2976145 0.1269887 -0.1597666 -0.2341023
external PRESSURE = -0.2173305 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.473E+02 0.162E+01 0.552E+01 0.549E+02 -.309E+01 -.612E+01 -.843E+01 0.104E+01 0.858E+00 -.446E-04 0.448E-04 0.230E-04
-.534E+02 -.350E+02 0.108E+03 0.538E+02 0.338E+02 -.106E+03 -.357E+00 0.117E+01 -.203E+01 -.581E-04 0.505E-04 -.976E-05
-.103E+03 -.189E+03 0.123E+01 0.104E+03 0.191E+03 -.111E+01 -.107E+01 -.133E+01 -.541E+00 -.819E-05 0.212E-04 -.484E-05
0.149E+03 0.135E+03 -.110E+03 -.155E+03 -.136E+03 0.113E+03 0.623E+01 0.123E+01 -.265E+01 0.104E-04 -.939E-05 -.649E-05
0.257E+02 0.133E+02 -.879E+00 -.263E+02 -.141E+02 0.961E+00 0.906E+00 0.109E+01 -.174E+00 -.705E-04 -.398E-04 0.774E-05
0.156E+03 -.178E+03 -.200E+02 -.159E+03 0.185E+03 0.204E+02 0.264E+01 -.637E+01 -.849E-01 0.814E-05 0.258E-04 0.219E-04
0.208E+02 -.512E+01 0.807E+02 -.236E+02 0.466E+01 -.854E+02 0.317E+01 0.896E+00 0.437E+01 -.947E-05 0.136E-04 -.768E-05
-.386E+01 -.691E+02 0.361E+02 0.305E+01 0.731E+02 -.388E+02 0.961E+00 -.432E+01 0.310E+01 0.377E-05 -.663E-05 -.886E-05
-.507E+02 -.342E+02 -.484E+02 0.542E+02 0.349E+02 0.531E+02 -.339E+01 -.494E+00 -.468E+01 -.741E-06 -.144E-05 -.620E-05
0.142E+02 0.740E+02 -.446E+02 -.140E+02 -.797E+02 0.477E+02 -.291E+00 0.523E+01 -.285E+01 0.203E-06 -.146E-04 -.847E-05
0.324E+02 -.210E+02 -.713E+02 -.336E+02 0.249E+02 0.749E+02 0.919E+00 -.431E+01 -.348E+01 0.712E-05 0.872E-05 -.103E-04
0.710E+02 0.303E+02 0.311E+02 -.750E+02 -.303E+02 -.349E+02 0.406E+01 -.233E+00 0.390E+01 -.410E-06 -.818E-05 -.525E-05
-.374E+02 0.260E+02 -.107E+01 0.422E+02 -.290E+02 0.124E+01 -.492E+01 0.289E+01 -.147E+00 -.307E-04 -.779E-05 0.215E-05
0.212E+02 -.146E+02 0.446E+02 -.232E+02 0.162E+02 -.496E+02 0.199E+01 -.174E+01 0.508E+01 -.124E-04 -.128E-04 0.113E-04
0.185E+02 -.241E+02 -.411E+02 -.202E+02 0.268E+02 0.458E+02 0.167E+01 -.283E+01 -.472E+01 -.123E-04 -.152E-04 -.802E-05
0.851E+02 -.194E+02 0.399E+01 -.909E+02 0.192E+02 -.437E+01 0.567E+01 0.106E+00 0.428E+00 0.414E-04 -.807E-05 -.184E-05
0.753E+01 -.507E+02 -.672E+02 -.635E+01 0.530E+02 0.717E+02 -.152E+01 -.204E+01 -.485E+01 0.109E-04 -.133E-04 -.189E-04
0.132E+02 -.645E+02 0.453E+02 -.114E+02 0.679E+02 -.491E+02 -.200E+01 -.337E+01 0.391E+01 0.409E-05 -.853E-05 0.905E-05
-.130E+03 0.253E+03 -.273E+02 0.157E+03 -.278E+03 0.243E+02 -.270E+02 0.254E+02 0.294E+01 -.259E-04 -.293E-04 0.795E-04
-.321E+03 0.837E+02 0.328E+02 0.355E+03 -.860E+02 -.383E+02 -.336E+02 0.228E+01 0.542E+01 0.319E-04 0.186E-04 0.344E-04
0.173E+03 0.455E+02 0.381E+02 -.186E+03 -.751E+02 -.390E+02 0.131E+02 0.290E+02 0.784E+00 -.110E-03 0.203E-03 0.101E-03
-----------------------------------------------------------------------------------------------
0.412E+02 -.433E+02 -.459E+01 -.142E-12 -.142E-12 0.284E-13 -.412E+02 0.433E+02 0.459E+01 -.265E-03 0.211E-03 0.193E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.36196 9.57222 10.22084 -0.855387 -0.424520 0.262839
6.72396 11.23559 9.32143 0.077400 0.056534 -0.481039
7.23377 12.41771 9.65443 0.108893 0.193296 -0.422264
4.66195 7.87835 11.41265 0.352497 0.372989 -0.119076
24.42879 9.93194 9.68438 0.289385 0.293578 -0.092110
4.20190 11.38204 10.32527 0.148476 0.602799 0.400000
6.08885 11.06256 8.43525 0.402760 0.432910 -0.332636
7.03533 13.31081 9.02436 0.145055 -0.311038 0.378832
7.86308 12.52464 10.53614 0.106742 0.162228 0.057224
4.70858 6.92948 11.92944 -0.137617 -0.493524 0.265879
4.48504 8.71326 12.10935 -0.268724 -0.369707 0.164637
3.86838 7.90461 10.64808 0.065247 -0.216215 0.127840
25.36939 9.37973 9.71274 -0.127984 -0.080583 0.015452
24.04911 10.26213 8.71701 -0.074214 -0.116142 0.043337
24.11274 10.46767 10.57818 -0.088785 -0.098435 0.029064
3.10824 11.34830 10.24401 -0.100490 -0.150484 0.043232
4.50424 11.79919 11.30879 -0.340135 0.248062 -0.272149
4.59853 12.04441 9.53412 -0.217671 0.039482 0.107607
5.96559 8.06760 10.81475 -0.191209 0.360429 -0.064083
7.93182 9.44164 9.97507 0.338777 0.048686 -0.069189
4.72656 10.08523 10.23469 0.366986 -0.550344 -0.043396
-----------------------------------------------------------------------------------
total drift: 0.010023 0.006699 -0.003173
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.4790334784 eV
energy without entropy= -110.4906306239 energy(sigma->0) = -110.48289919
d Force = 0.8169199E-02[ 0.123E-03, 0.162E-01] d Energy = 0.8184136E-02-0.149E-04
d Force = 0.3911326E+01[ 0.391E+01, 0.391E+01] d Ewald = 0.3911388E+01-0.626E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5950932E-01 (-0.3362384E+00)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3783582 magnetization 0.2057693
free energy = -0.110538537851E+03 energy without entropy= -0.110550617539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1720760E-02 (-0.9288965E-02)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3859628 magnetization 0.2079946
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5665
0.5665
free energy = -0.110540258610E+03 energy without entropy= -0.110552094856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2611382E-02 (-0.5226584E-03)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3823705 magnetization 0.2078138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8148
1.0366 0.5931
free energy = -0.110542869992E+03 energy without entropy= -0.110554468410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2625371E-03 (-0.3314458E-03)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3805877 magnetization 0.2067632
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9776
0.7506 0.7506 1.4317
free energy = -0.110543132529E+03 energy without entropy= -0.110554835671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7710078E-03 (-0.4035082E-03)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3833193 magnetization 0.2076047
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0287
2.1275 0.5852 0.5852 0.8169
free energy = -0.110543903537E+03 energy without entropy= -0.110555543312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2480736E-03 (-0.9820908E-04)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3820141 magnetization 0.2071608
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
2.2454 1.0667 0.7292 0.5864 0.5864
free energy = -0.110544151610E+03 energy without entropy= -0.110555751667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3429876E-03 (-0.6112720E-05)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3819945 magnetization 0.2071441
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0382
2.3522 1.0508 1.0071 0.5926 0.5926 0.6340
free energy = -0.110544494598E+03 energy without entropy= -0.110556094710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1630956E-03 (-0.9614395E-06)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3821384 magnetization 0.2072050
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
2.5282 1.3456 1.3456 0.5778 0.5778 0.7640 0.6070
free energy = -0.110544657694E+03 energy without entropy= -0.110556254701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.1373402E-03 (-0.8152693E-06)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3820244 magnetization 0.2071551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
2.5243 1.8586 1.0340 0.5729 0.5729 0.8250 0.7925 0.6111
free energy = -0.110544795034E+03 energy without entropy= -0.110556394140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8372140E-04 (-0.3517558E-06)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3819977 magnetization 0.2071533
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
2.6408 1.9924 1.0790 0.9238 0.9238 0.5749 0.5749 0.6160 0.6769
free energy = -0.110544878755E+03 energy without entropy= -0.110556477852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.9078500E-04 (-0.2652032E-06)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3820435 magnetization 0.2071703
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
2.9418 2.2820 1.3079 1.3079 0.8373 0.8373 0.5737 0.5737 0.6116 0.6814
free energy = -0.110544969540E+03 energy without entropy= -0.110556567829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9795892E-04 (-0.4339540E-06)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3820442 magnetization 0.2071576
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
3.3606 2.4145 1.5799 1.2383 0.8687 0.8687 0.5741 0.5741 0.7927 0.6648
0.6189
free energy = -0.110545067499E+03 energy without entropy= -0.110556666107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5265331E-04 (-0.2282351E-06)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3820431 magnetization 0.2071546
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
3.9046 2.4939 1.7207 1.1036 1.1036 1.1288 0.5736 0.5736 0.7795 0.7795
0.6179 0.6674
free energy = -0.110545120152E+03 energy without entropy= -0.110556718608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4671989E-04 (-0.2137984E-06)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3820291 magnetization 0.2071545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
4.8528 2.6109 1.8746 1.4033 1.0118 1.0118 0.8531 0.8531 0.5737 0.5737
0.7926 0.6229 0.6548
free energy = -0.110545166872E+03 energy without entropy= -0.110556765274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2389385E-04 (-0.1037591E-06)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3820306 magnetization 0.2071538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
5.5315 2.5960 1.9578 1.5647 1.0891 1.0891 1.0606 0.8303 0.8303 0.5737
0.5737 0.6280 0.6432 0.6900
free energy = -0.110545190766E+03 energy without entropy= -0.110556789149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1775038E-04 (-0.6389553E-07)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3820343 magnetization 0.2071535
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
6.3098 2.5600 2.3881 1.8110 1.1446 1.1446 1.1581 0.8263 0.8263 0.5738
0.5738 0.8223 0.6255 0.6750 0.6435
free energy = -0.110545208516E+03 energy without entropy= -0.110556806909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 17) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1478236E-04 (-0.5189759E-07)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3820367 magnetization 0.2071556
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
6.7706 3.0294 2.5061 1.8736 1.3395 1.0864 1.0864 1.0389 0.8275 0.8275
0.5738 0.5738 0.7717 0.6657 0.6278 0.6278
free energy = -0.110545223299E+03 energy without entropy= -0.110556821629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7768499E-05 (-0.2532028E-07)
number of electron 53.9999979 magnetization 1.9999997
augmentation part 2.3820367 magnetization 0.2071556
free energy = -0.110545231067E+03 energy without entropy= -0.110556829431E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4709 2 -59.3275 3 -59.1101 4 -59.5321 5 -58.5150
6 -59.9540 7 -42.8324 8 -42.4378 9 -42.3539 10 -41.8529
11 -41.8702 12 -41.7680 13 -42.0643 14 -42.0559 15 -42.0550
16 -42.2902 17 -42.2514 18 -42.2255 19 -80.6097 20 -79.7601
21 -80.9699
E-fermi : -5.3125 XC(G=0): -0.2806 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9513 1.00000
2 -25.0221 1.00000
3 -23.3100 1.00000
4 -19.1883 1.00000
5 -17.2398 1.00000
6 -16.8190 1.00000
7 -16.7406 1.00000
8 -14.9272 1.00000
9 -13.0724 1.00000
10 -11.8985 1.00000
11 -11.7813 1.00000
12 -11.3953 1.00000
13 -11.3102 1.00000
14 -10.7505 1.00000
15 -10.7071 1.00000
16 -10.3023 1.00000
17 -10.1124 1.00000
18 -10.1077 1.00000
19 -9.4454 1.00000
20 -8.2022 1.00000
21 -8.0179 1.00000
22 -7.6790 1.00000
23 -7.5868 1.00000
24 -7.2223 1.00000
25 -6.9506 1.00000
26 -6.7315 1.00000
27 -5.4824 1.00167
28 -5.4794 0.99833
29 -1.7859 -0.00000
30 -1.4607 -0.00000
31 -1.1249 -0.00000
32 -0.5503 -0.00000
33 -0.4102 -0.00000
34 -0.2321 -0.00000
35 0.0236 0.00000
36 0.0794 0.00000
37 0.1742 0.00000
38 0.2415 0.00000
39 0.2880 0.00000
40 0.3163 0.00000
41 0.3454 0.00000
42 0.3731 0.00000
43 0.4098 0.00000
44 0.4820 0.00000
45 0.5158 0.00000
46 0.5336 0.00000
47 0.5379 0.00000
48 0.5731 0.00000
49 0.6061 0.00000
50 0.6161 0.00000
51 0.6438 0.00000
52 0.6588 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8889 1.00000
2 -24.9912 1.00000
3 -22.5096 1.00000
4 -18.9895 1.00000
5 -17.2068 1.00000
6 -16.7261 1.00000
7 -15.8709 1.00000
8 -14.7228 1.00000
9 -13.0321 1.00000
10 -11.8354 1.00000
11 -11.6579 1.00000
12 -11.3478 1.00000
13 -11.1955 1.00000
14 -10.7168 1.00000
15 -10.5604 1.00000
16 -10.2806 1.00000
17 -9.8643 1.00000
18 -9.8593 1.00000
19 -9.1015 1.00000
20 -7.9482 1.00000
21 -7.7392 1.00000
22 -7.5421 1.00000
23 -7.2374 1.00000
24 -7.1378 1.00000
25 -6.7857 1.00000
26 -6.5433 1.00000
27 -4.3330 -0.00000
28 -2.7912 -0.00000
29 -1.6456 -0.00000
30 -1.3122 -0.00000
31 -1.0220 -0.00000
32 -0.5027 -0.00000
33 -0.2517 -0.00000
34 -0.1575 -0.00000
35 0.0429 0.00000
36 0.1034 0.00000
37 0.2016 0.00000
38 0.2600 0.00000
39 0.2965 0.00000
40 0.3549 0.00000
41 0.3873 0.00000
42 0.4179 0.00000
43 0.4691 0.00000
44 0.5019 0.00000
45 0.5311 0.00000
46 0.5484 0.00000
47 0.5778 0.00000
48 0.5897 0.00000
49 0.6224 0.00000
50 0.6265 0.00000
51 0.6494 0.00000
52 0.6708 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.002 -0.000 -0.018 0.004 -0.001 -0.033
27.510 38.397 0.003 -0.000 -0.025 0.005 -0.001 -0.046
0.002 0.003 4.361 0.002 0.001 8.137 0.004 0.001
-0.000 -0.000 0.002 4.367 0.001 0.004 8.147 0.002
-0.018 -0.025 0.001 0.001 4.361 0.001 0.002 8.136
0.004 0.005 8.137 0.004 0.001 15.191 0.007 0.002
-0.001 -0.001 0.004 8.147 0.002 0.007 15.210 0.003
-0.033 -0.046 0.001 0.002 8.136 0.002 0.003 15.190
pseudopotential strength for first ion, spin component: 2
19.714 27.513 0.001 -0.000 -0.016 0.002 -0.000 -0.031
27.513 38.401 0.001 -0.000 -0.023 0.002 -0.000 -0.043
0.001 0.001 4.361 0.003 0.001 8.136 0.005 0.002
-0.000 -0.000 0.003 4.368 0.001 0.005 8.149 0.001
-0.016 -0.023 0.001 0.001 4.363 0.002 0.001 8.140
0.002 0.002 8.136 0.005 0.002 15.189 0.009 0.003
-0.000 -0.000 0.005 8.149 0.001 0.009 15.213 0.002
-0.031 -0.043 0.002 0.001 8.140 0.003 0.002 15.198
total augmentation occupancy for first ion, spin component: 1
11.013 -5.704 -1.017 0.097 0.564 0.431 -0.045 -0.253
-5.704 3.181 0.670 -0.067 -0.236 -0.272 0.031 0.126
-1.017 0.670 5.371 -1.411 -0.114 -1.669 0.508 0.047
0.097 -0.067 -1.411 2.509 -0.882 0.508 -0.650 0.319
0.564 -0.236 -0.114 -0.882 7.303 0.047 0.319 -2.448
0.431 -0.272 -1.669 0.508 0.047 0.546 -0.182 -0.018
-0.045 0.031 0.508 -0.650 0.319 -0.182 0.182 -0.118
-0.253 0.126 0.047 0.319 -2.448 -0.018 -0.118 0.856
total augmentation occupancy for first ion, spin component: 2
0.070 -0.053 0.049 -0.027 0.030 -0.023 0.012 -0.014
-0.053 0.038 -0.025 0.017 -0.035 0.014 -0.008 0.012
0.049 -0.025 0.050 -0.029 0.000 -0.016 0.007 -0.003
-0.027 0.017 -0.029 -0.005 -0.008 0.008 -0.004 0.005
0.030 -0.035 0.000 -0.008 0.022 -0.003 0.005 -0.019
-0.023 0.014 -0.016 0.008 -0.003 0.006 -0.003 0.002
0.012 -0.008 0.007 -0.004 0.005 -0.003 0.002 -0.002
-0.014 0.012 -0.003 0.005 -0.019 0.002 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1325.66675 2079.20012 361.36506 45.86904 -589.75514 -348.97864
Hartree 1855.89339 2577.68873 1244.31397 55.68914 -464.27144 -287.45512
E(xc) -214.23705 -214.02152 -214.65970 -0.15540 -0.17734 0.16972
Local -3743.48876 -5215.54501 -2182.57433 -108.70753 1051.64959 639.29945
n-local -83.87032 -86.38634 -97.35063 -0.95371 -4.04339 -4.05734
augment 13.40142 13.40776 15.86902 0.63341 0.65961 0.58393
Kinetic 842.90505 843.34921 869.92705 8.48463 4.48755 -1.06492
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7853572 -1.3629052 -2.1654218 0.8595832 -1.4505667 -1.5029254
in kB -0.3718863 -0.1819680 -0.2891158 0.1147671 -0.1936721 -0.2006628
external PRESSURE = -0.2809900 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.488E+02 0.168E+01 0.132E+02 0.559E+02 -.317E+01 -.131E+02 -.735E+01 0.166E+01 0.243E-01 0.748E-04 0.819E-04 -.259E-04
-.541E+02 -.345E+02 0.108E+03 0.547E+02 0.337E+02 -.106E+03 -.240E+00 0.134E+01 -.196E+01 -.570E-05 -.148E-04 0.684E-04
-.102E+03 -.186E+03 0.963E+00 0.104E+03 0.187E+03 -.741E+00 -.107E+01 -.155E+01 -.444E+00 -.646E-04 -.387E-04 0.577E-04
0.148E+03 0.136E+03 -.111E+03 -.154E+03 -.137E+03 0.114E+03 0.621E+01 0.980E+00 -.262E+01 -.107E-04 -.169E-04 0.513E-05
0.241E+02 0.110E+02 -.620E+00 -.246E+02 -.117E+02 0.713E+00 0.748E+00 0.927E+00 -.122E+00 -.845E-04 -.903E-04 0.132E-04
0.154E+03 -.177E+03 -.207E+02 -.156E+03 0.184E+03 0.210E+02 0.248E+01 -.647E+01 -.273E+00 0.699E-04 0.543E-04 -.470E-05
0.211E+02 -.569E+01 0.807E+02 -.241E+02 0.523E+01 -.857E+02 0.324E+01 0.823E+00 0.446E+01 -.309E-06 0.405E-05 0.470E-05
-.351E+01 -.697E+02 0.359E+02 0.257E+01 0.741E+02 -.389E+02 0.102E+01 -.448E+01 0.315E+01 -.194E-04 -.979E-05 0.875E-05
-.502E+02 -.341E+02 -.484E+02 0.535E+02 0.348E+02 0.531E+02 -.332E+01 -.501E+00 -.467E+01 -.286E-04 -.156E-04 0.216E-06
0.143E+02 0.732E+02 -.439E+02 -.142E+02 -.782E+02 0.466E+02 -.203E+00 0.500E+01 -.271E+01 -.564E-05 -.185E-04 0.968E-06
0.330E+02 -.204E+02 -.712E+02 -.342E+02 0.243E+02 0.748E+02 0.103E+01 -.423E+01 -.351E+01 0.354E-05 -.765E-05 -.145E-05
0.708E+02 0.307E+02 0.308E+02 -.746E+02 -.307E+02 -.345E+02 0.403E+01 -.179E+00 0.383E+01 0.328E-05 -.152E-04 0.318E-05
-.370E+02 0.269E+02 -.121E+01 0.418E+02 -.299E+02 0.139E+01 -.489E+01 0.301E+01 -.166E+00 -.146E-04 -.224E-04 0.456E-05
0.218E+02 -.139E+02 0.446E+02 -.240E+02 0.155E+02 -.497E+02 0.209E+01 -.165E+01 0.510E+01 -.238E-04 -.232E-04 0.453E-05
0.191E+02 -.234E+02 -.413E+02 -.209E+02 0.261E+02 0.460E+02 0.175E+01 -.274E+01 -.474E+01 -.216E-04 -.235E-04 0.119E-05
0.849E+02 -.189E+02 0.420E+01 -.905E+02 0.186E+02 -.458E+01 0.560E+01 0.177E+00 0.457E+00 0.881E-05 0.106E-04 -.670E-06
0.768E+01 -.511E+02 -.670E+02 -.642E+01 0.534E+02 0.718E+02 -.149E+01 -.215E+01 -.493E+01 0.123E-04 0.123E-04 -.118E-05
0.133E+02 -.642E+02 0.454E+02 -.115E+02 0.675E+02 -.491E+02 -.195E+01 -.335E+01 0.394E+01 0.142E-04 0.813E-05 0.148E-06
-.130E+03 0.253E+03 -.290E+02 0.157E+03 -.279E+03 0.267E+02 -.273E+02 0.255E+02 0.238E+01 -.828E-05 0.312E-04 -.100E-04
-.320E+03 0.822E+02 0.307E+02 0.354E+03 -.839E+02 -.357E+02 -.333E+02 0.173E+01 0.496E+01 -.736E-04 0.425E-04 0.804E-05
0.174E+03 0.426E+02 0.376E+02 -.187E+03 -.714E+02 -.382E+02 0.138E+02 0.285E+02 0.528E+00 0.136E-03 0.140E-03 -.391E-04
-----------------------------------------------------------------------------------------------
0.391E+02 -.424E+02 -.269E+01 0.000E+00 -.568E-13 0.000E+00 -.391E+02 0.424E+02 0.268E+01 -.386E-04 0.888E-04 0.977E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.34935 9.55622 10.20805 -0.200349 0.175455 0.126020
6.73240 11.23067 9.30720 0.305352 0.468196 -0.118148
7.24180 12.42212 9.64818 0.016681 -0.527826 -0.222019
4.66806 7.88026 11.41425 0.076939 -0.185241 0.102964
24.43973 9.94509 9.68189 0.190112 0.253127 -0.029264
4.20389 11.38750 10.33233 -0.081094 0.379935 0.062337
6.10007 11.07562 8.42510 0.275214 0.366364 -0.524671
7.03900 13.30907 9.03121 0.083679 -0.050464 0.160144
7.86579 12.53103 10.53733 0.052560 0.117556 -0.033564
4.70488 6.91484 11.93700 -0.081069 -0.011637 -0.008083
4.47335 8.70643 12.11954 -0.164975 -0.365788 0.087895
3.86839 7.89837 10.64898 0.181389 -0.191378 0.210592
25.36661 9.37459 9.71342 -0.063718 -0.083932 0.011098
24.04506 10.25782 8.71655 -0.065090 -0.083855 0.009056
24.10859 10.46390 10.58032 -0.062931 -0.086753 0.006566
3.10670 11.34192 10.24554 0.029924 -0.102245 0.073800
4.49546 11.81160 11.30840 -0.227193 0.228980 -0.101127
4.59226 12.04921 9.53480 -0.191703 -0.014770 0.153315
5.96725 8.07276 10.81579 -0.325293 -0.027400 0.091550
7.93450 9.44805 9.97715 -0.050727 0.039164 -0.041688
4.72468 10.08205 10.23795 0.302294 -0.297485 -0.016773
-----------------------------------------------------------------------------------
total drift: 0.011435 0.003819 -0.005042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.5452310673 eV
energy without entropy= -110.5568294305 energy(sigma->0) = -110.54909719
d Force = 0.6629238E-01[ 0.385E-01, 0.941E-01] d Energy = 0.6619759E-01 0.948E-04
d Force = 0.6615915E+01[ 0.668E+01, 0.655E+01] d Ewald = 0.6615859E+01 0.565E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.066198 1 .order -0.066292 -0.094114 -0.038470
(g-gl).g = 0.255E+00 g.g = 0.241E+00 gl.gl = 0.595E+00
g(Force) = 0.241E+00 g(Stress)= 0.000E+00 ortho = 0.107E-02
gamma = 0.42803
trial = 0.39018
opt step = 0.65994 (harmonic = 0.65994) maximal distance =0.02224419
next E = -110.558624 (d E = -0.07959)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1026660E-01 (-0.1607067E+00)
number of electron 53.9999975 magnetization 1.9999997
augmentation part 2.3783966 magnetization 0.2060232
free energy = -0.110555489901E+03 energy without entropy= -0.110567436154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4030684E-03 (-0.4475571E-02)
number of electron 53.9999975 magnetization 1.9999997
augmentation part 2.3838897 magnetization 0.2076131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5509
0.5509
free energy = -0.110555892969E+03 energy without entropy= -0.110567566301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1501150E-02 (-0.3149016E-03)
number of electron 53.9999975 magnetization 1.9999997
augmentation part 2.3813098 magnetization 0.2074423
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8116
1.0406 0.5827
free energy = -0.110557394119E+03 energy without entropy= -0.110568992128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9984117E-04 (-0.1378831E-03)
number of electron 53.9999975 magnetization 1.9999997
augmentation part 2.3800034 magnetization 0.2067139
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9779
0.7316 0.7316 1.4705
free energy = -0.110557493960E+03 energy without entropy= -0.110569192221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4533270E-03 (-0.1256113E-03)
number of electron 53.9999975 magnetization 1.9999997
augmentation part 2.3818816 magnetization 0.2072983
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
2.1328 0.5866 0.5866 0.8062
free energy = -0.110557947287E+03 energy without entropy= -0.110569545660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1204089E-03 (-0.4812973E-04)
number of electron 53.9999975 magnetization 1.9999997
augmentation part 2.3810006 magnetization 0.2069982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
2.2483 1.0476 0.7359 0.5839 0.5839
free energy = -0.110558067696E+03 energy without entropy= -0.110569682011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1977377E-03 (-0.2840105E-05)
number of electron 53.9999975 magnetization 1.9999997
augmentation part 2.3810213 magnetization 0.2070009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0409
2.3594 1.0346 1.0346 0.5896 0.5896 0.6377
free energy = -0.110558265433E+03 energy without entropy= -0.110569877601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9809887E-04 (-0.5466819E-06)
number of electron 53.9999975 magnetization 1.9999997
augmentation part 2.3811278 magnetization 0.2070423
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
2.5356 1.3466 1.3466 0.5764 0.5764 0.7664 0.6048
free energy = -0.110558363532E+03 energy without entropy= -0.110569970777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.7953083E-04 (-0.4059184E-06)
number of electron 53.9999975 magnetization 1.9999997
augmentation part 2.3810475 magnetization 0.2070073
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.5331 1.8359 1.0475 0.5716 0.5716 0.8658 0.7654 0.6121
free energy = -0.110558443063E+03 energy without entropy= -0.110570053947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5004435E-04 (-0.1723209E-06)
number of electron 53.9999975 magnetization 1.9999996
augmentation part 2.3810271 magnetization 0.2070075
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
2.6339 1.9533 1.1288 0.9098 0.9098 0.5735 0.5735 0.6785 0.6160
free energy = -0.110558493108E+03 energy without entropy= -0.110570103850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5563211E-04 (-0.1376923E-06)
number of electron 53.9999975 magnetization 1.9999996
augmentation part 2.3810555 magnetization 0.2070197
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
2.9506 2.3107 1.3237 1.3237 0.8303 0.8303 0.5725 0.5725 0.6110 0.6836
free energy = -0.110558548740E+03 energy without entropy= -0.110570158283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6044116E-04 (-0.2399895E-06)
number of electron 53.9999975 magnetization 1.9999996
augmentation part 2.3810563 magnetization 0.2070118
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
3.3736 2.4234 1.5264 1.2764 0.8570 0.8570 0.5730 0.5730 0.7905 0.6605
0.6204
free energy = -0.110558609181E+03 energy without entropy= -0.110570219243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3094949E-04 (-0.1106590E-06)
number of electron 53.9999975 magnetization 1.9999996
augmentation part 2.3810564 magnetization 0.2070098
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
3.8586 2.4689 1.5055 1.3504 1.0760 1.0760 0.5724 0.5724 0.7742 0.7742
0.6175 0.6673
free energy = -0.110558640130E+03 energy without entropy= -0.110570249906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2839095E-04 (-0.1056476E-06)
number of electron 53.9999975 magnetization 1.9999996
augmentation part 2.3810470 magnetization 0.2070093
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
4.8759 2.5957 1.7574 1.6436 0.9888 0.9888 0.8526 0.8526 0.5726 0.5726
0.7828 0.6240 0.6513
free energy = -0.110558668521E+03 energy without entropy= -0.110570278249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1566003E-04 (-0.5784316E-07)
number of electron 53.9999975 magnetization 1.9999996
augmentation part 2.3810480 magnetization 0.2070088
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4028
5.5453 2.5954 1.9755 1.5246 1.0899 1.0899 1.0597 0.8290 0.8290 0.5726
0.5726 0.6280 0.6405 0.6877
free energy = -0.110558684181E+03 energy without entropy= -0.110570293862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1043221E-04 (-0.3206020E-07)
number of electron 53.9999975 magnetization 1.9999996
augmentation part 2.3810500 magnetization 0.2070087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
6.3215 2.6145 2.2900 1.6774 1.2673 1.1536 1.1536 0.8276 0.8276 0.5726
0.5726 0.8314 0.6768 0.6255 0.6388
free energy = -0.110558694613E+03 energy without entropy= -0.110570304310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 17) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1017952E-04 (-0.3147237E-07)
number of electron 53.9999975 magnetization 1.9999996
augmentation part 2.3810519 magnetization 0.2070102
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5075
6.7307 3.0006 2.4831 1.8364 1.4101 1.0735 1.0735 1.0134 0.8284 0.8284
0.5726 0.5726 0.7738 0.6687 0.6271 0.6271
free energy = -0.110558704793E+03 energy without entropy= -0.110570314389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4508232E-05 (-0.1266127E-07)
number of electron 53.9999975 magnetization 1.9999996
augmentation part 2.3810519 magnetization 0.2070102
free energy = -0.110558709301E+03 energy without entropy= -0.110570318951E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4889 2 -59.3142 3 -59.0932 4 -59.5903 5 -58.4900
6 -59.9693 7 -42.8448 8 -42.4861 9 -42.3116 10 -41.7768
11 -41.8882 12 -41.7690 13 -42.0605 14 -42.0481 15 -42.0363
16 -42.2666 17 -42.3139 18 -42.2276 19 -80.6926 20 -79.7451
21 -80.9869
E-fermi : -5.2745 XC(G=0): -0.2794 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9806 1.00000
2 -25.0886 1.00000
3 -23.2665 1.00000
4 -19.1323 1.00000
5 -17.2656 1.00000
6 -16.8012 1.00000
7 -16.7701 1.00000
8 -14.9158 1.00000
9 -13.1023 1.00000
10 -11.9300 1.00000
11 -11.7655 1.00000
12 -11.4204 1.00000
13 -11.3085 1.00000
14 -10.7601 1.00000
15 -10.7053 1.00000
16 -10.2857 1.00000
17 -10.1115 1.00000
18 -10.0978 1.00000
19 -9.4443 1.00000
20 -8.2065 1.00000
21 -8.0201 1.00000
22 -7.6819 1.00000
23 -7.6139 1.00000
24 -7.2551 1.00000
25 -6.9502 1.00000
26 -6.7507 1.00000
27 -5.4466 1.00390
28 -5.4395 0.99610
29 -1.7412 -0.00000
30 -1.4850 -0.00000
31 -1.1828 -0.00000
32 -0.5489 -0.00000
33 -0.4046 -0.00000
34 -0.2390 -0.00000
35 0.0240 -0.00000
36 0.0715 0.00000
37 0.1760 0.00000
38 0.2430 0.00000
39 0.2876 0.00000
40 0.3183 0.00000
41 0.3464 0.00000
42 0.3728 0.00000
43 0.4100 0.00000
44 0.4829 0.00000
45 0.5172 0.00000
46 0.5339 0.00000
47 0.5383 0.00000
48 0.5750 0.00000
49 0.6075 0.00000
50 0.6168 0.00000
51 0.6429 0.00000
52 0.6604 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9241 1.00000
2 -25.0557 1.00000
3 -22.4616 1.00000
4 -18.9348 1.00000
5 -17.2340 1.00000
6 -16.7556 1.00000
7 -15.8482 1.00000
8 -14.7110 1.00000
9 -13.0638 1.00000
10 -11.8732 1.00000
11 -11.6482 1.00000
12 -11.3718 1.00000
13 -11.1941 1.00000
14 -10.7502 1.00000
15 -10.5287 1.00000
16 -10.2636 1.00000
17 -9.8641 1.00000
18 -9.8503 1.00000
19 -9.1061 1.00000
20 -7.9669 1.00000
21 -7.7586 1.00000
22 -7.5694 1.00000
23 -7.2266 1.00000
24 -7.1708 1.00000
25 -6.7928 1.00000
26 -6.5385 1.00000
27 -4.2866 -0.00000
28 -2.7611 -0.00000
29 -1.5890 -0.00000
30 -1.3526 -0.00000
31 -1.0718 -0.00000
32 -0.5019 -0.00000
33 -0.2530 -0.00000
34 -0.1570 -0.00000
35 0.0437 -0.00000
36 0.0959 0.00000
37 0.2022 0.00000
38 0.2615 0.00000
39 0.2967 0.00000
40 0.3575 0.00000
41 0.3895 0.00000
42 0.4178 0.00000
43 0.4692 0.00000
44 0.5026 0.00000
45 0.5328 0.00000
46 0.5500 0.00000
47 0.5804 0.00000
48 0.5918 0.00000
49 0.6242 0.00000
50 0.6268 0.00000
51 0.6486 0.00000
52 0.6722 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.714 27.513 0.001 -0.001 -0.018 0.002 -0.002 -0.034
27.513 38.401 0.001 -0.002 -0.025 0.003 -0.003 -0.047
0.001 0.001 4.362 0.002 0.001 8.138 0.004 0.001
-0.001 -0.002 0.002 4.367 0.001 0.004 8.148 0.002
-0.018 -0.025 0.001 0.001 4.361 0.001 0.002 8.136
0.002 0.003 8.138 0.004 0.001 15.193 0.007 0.002
-0.002 -0.003 0.004 8.148 0.002 0.007 15.211 0.003
-0.034 -0.047 0.001 0.002 8.136 0.002 0.003 15.190
pseudopotential strength for first ion, spin component: 2
19.716 27.515 -0.000 -0.001 -0.017 -0.000 -0.002 -0.031
27.515 38.405 -0.000 -0.001 -0.023 -0.000 -0.002 -0.044
-0.000 -0.000 4.361 0.003 0.001 8.137 0.005 0.002
-0.001 -0.001 0.003 4.368 0.001 0.005 8.149 0.001
-0.017 -0.023 0.001 0.001 4.363 0.002 0.001 8.140
-0.000 -0.000 8.137 0.005 0.002 15.191 0.009 0.003
-0.002 -0.002 0.005 8.149 0.001 0.009 15.214 0.002
-0.031 -0.044 0.002 0.001 8.140 0.003 0.002 15.198
total augmentation occupancy for first ion, spin component: 1
11.041 -5.723 -1.115 0.245 0.406 0.467 -0.104 -0.190
-5.723 3.193 0.727 -0.155 -0.142 -0.293 0.064 0.089
-1.115 0.727 5.442 -1.460 -0.085 -1.699 0.527 0.036
0.245 -0.155 -1.460 2.531 -0.874 0.528 -0.658 0.316
0.406 -0.142 -0.085 -0.874 7.239 0.036 0.315 -2.423
0.467 -0.293 -1.699 0.528 0.036 0.558 -0.190 -0.014
-0.104 0.064 0.527 -0.658 0.315 -0.190 0.185 -0.116
-0.190 0.089 0.036 0.316 -2.423 -0.014 -0.116 0.846
total augmentation occupancy for first ion, spin component: 2
0.068 -0.052 0.048 -0.026 0.028 -0.022 0.012 -0.014
-0.052 0.037 -0.024 0.016 -0.034 0.014 -0.008 0.012
0.048 -0.024 0.048 -0.029 0.000 -0.016 0.007 -0.003
-0.026 0.016 -0.029 -0.005 -0.007 0.007 -0.004 0.005
0.028 -0.034 0.000 -0.007 0.020 -0.003 0.005 -0.018
-0.022 0.014 -0.016 0.007 -0.003 0.006 -0.003 0.002
0.012 -0.008 0.007 -0.004 0.005 -0.003 0.002 -0.002
-0.014 0.012 -0.003 0.005 -0.018 0.002 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1320.67518 2076.18065 364.72717 45.99841 -591.02107 -350.29788
Hartree 1852.98829 2574.86889 1245.09281 55.76680 -464.71989 -288.21492
E(xc) -214.17584 -213.96518 -214.59541 -0.15757 -0.17243 0.16453
Local -3735.79180 -5210.05207 -2186.27879 -109.03317 1053.24244 641.30957
n-local -83.96155 -86.23548 -97.28532 -0.89609 -4.13754 -4.04497
augment 13.41687 13.43469 15.85823 0.62899 0.67443 0.58320
Kinetic 842.58601 843.00314 869.41800 8.48409 4.46279 -0.83830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3186874 -1.8212052 -2.1191711 0.7914616 -1.6712584 -1.3387689
in kB -0.4430938 -0.2431578 -0.2829407 0.1056718 -0.2231377 -0.1787454
external PRESSURE = -0.3230641 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+02 0.170E+01 0.185E+02 0.567E+02 -.319E+01 -.179E+02 -.660E+01 0.211E+01 -.563E+00 0.488E-04 0.702E-04 -.199E-04
-.546E+02 -.342E+02 0.108E+03 0.552E+02 0.335E+02 -.106E+03 -.158E+00 0.145E+01 -.191E+01 -.557E-05 -.196E-04 0.436E-04
-.102E+03 -.184E+03 0.794E+00 0.103E+03 0.185E+03 -.497E+00 -.106E+01 -.169E+01 -.374E+00 -.422E-04 -.229E-04 0.393E-04
0.148E+03 0.136E+03 -.112E+03 -.154E+03 -.138E+03 0.115E+03 0.619E+01 0.816E+00 -.261E+01 -.177E-04 -.799E-05 0.104E-04
0.229E+02 0.938E+01 -.441E+00 -.234E+02 -.996E+01 0.540E+00 0.640E+00 0.814E+00 -.867E-01 -.628E-04 -.675E-04 0.941E-05
0.152E+03 -.177E+03 -.212E+02 -.155E+03 0.183E+03 0.214E+02 0.238E+01 -.654E+01 -.401E+00 0.589E-04 0.254E-04 -.955E-06
0.214E+02 -.610E+01 0.806E+02 -.245E+02 0.565E+01 -.858E+02 0.329E+01 0.769E+00 0.453E+01 0.144E-06 0.219E-05 0.359E-05
-.325E+01 -.700E+02 0.358E+02 0.222E+01 0.748E+02 -.390E+02 0.107E+01 -.459E+01 0.320E+01 -.137E-04 -.680E-05 0.634E-05
-.498E+02 -.341E+02 -.485E+02 0.530E+02 0.347E+02 0.531E+02 -.327E+01 -.506E+00 -.466E+01 -.196E-04 -.109E-04 0.130E-05
0.144E+02 0.726E+02 -.434E+02 -.143E+02 -.771E+02 0.458E+02 -.147E+00 0.485E+01 -.262E+01 -.491E-05 -.170E-04 0.355E-05
0.334E+02 -.201E+02 -.712E+02 -.346E+02 0.239E+02 0.747E+02 0.110E+01 -.417E+01 -.353E+01 0.175E-05 -.227E-05 0.145E-05
0.707E+02 0.309E+02 0.306E+02 -.744E+02 -.309E+02 -.342E+02 0.401E+01 -.143E+00 0.379E+01 -.658E-06 -.103E-04 0.162E-06
-.367E+02 0.274E+02 -.130E+01 0.415E+02 -.306E+02 0.149E+01 -.486E+01 0.309E+01 -.179E+00 -.110E-04 -.166E-04 0.333E-05
0.222E+02 -.134E+02 0.446E+02 -.244E+02 0.150E+02 -.497E+02 0.215E+01 -.159E+01 0.510E+01 -.176E-04 -.174E-04 0.356E-05
0.195E+02 -.229E+02 -.414E+02 -.213E+02 0.255E+02 0.461E+02 0.180E+01 -.267E+01 -.475E+01 -.160E-04 -.176E-04 0.793E-06
0.847E+02 -.185E+02 0.434E+01 -.902E+02 0.183E+02 -.472E+01 0.556E+01 0.225E+00 0.476E+00 0.613E-05 0.717E-05 -.192E-06
0.779E+01 -.513E+02 -.669E+02 -.647E+01 0.538E+02 0.719E+02 -.147E+01 -.222E+01 -.499E+01 0.940E-05 0.808E-05 -.364E-06
0.133E+02 -.640E+02 0.454E+02 -.116E+02 0.673E+02 -.492E+02 -.191E+01 -.334E+01 0.395E+01 0.107E-04 0.546E-05 0.723E-07
-.131E+03 0.254E+03 -.302E+02 0.158E+03 -.280E+03 0.284E+02 -.275E+02 0.256E+02 0.198E+01 0.143E-04 0.614E-04 -.139E-04
-.320E+03 0.812E+02 0.293E+02 0.352E+03 -.825E+02 -.339E+02 -.331E+02 0.137E+01 0.465E+01 -.564E-04 0.416E-04 0.893E-05
0.174E+03 0.406E+02 0.373E+02 -.188E+03 -.689E+02 -.376E+02 0.142E+02 0.281E+02 0.346E+00 0.105E-03 0.946E-04 -.236E-04
-----------------------------------------------------------------------------------------------
0.377E+02 -.418E+02 -.135E+01 0.114E-12 0.142E-13 0.213E-13 -.377E+02 0.418E+02 0.135E+01 -.126E-04 0.994E-04 0.769E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.34064 9.54516 10.19921 0.248658 0.612226 0.022954
6.73823 11.22726 9.29736 0.458359 0.738838 0.126890
7.24734 12.42516 9.64385 -0.035397 -1.020275 -0.075757
4.67228 7.88158 11.41536 -0.120723 -0.544082 0.251319
24.44729 9.95418 9.68016 0.129274 0.233981 0.012160
4.20526 11.39127 10.33721 -0.240769 0.223380 -0.173077
6.10783 11.08465 8.41808 0.185908 0.323194 -0.659067
7.04155 13.30787 9.03594 0.036301 0.140719 0.003331
7.86767 12.53545 10.53816 0.016065 0.086586 -0.097312
4.70231 6.90473 11.94223 -0.037715 0.296002 -0.181863
4.46527 8.70170 12.12659 -0.091792 -0.367005 0.031239
3.86840 7.89406 10.64961 0.261377 -0.174012 0.266686
25.36469 9.37104 9.71388 -0.027001 -0.085536 0.008172
24.04226 10.25484 8.71623 -0.058065 -0.065959 -0.008284
24.10572 10.46129 10.58180 -0.043675 -0.083385 -0.014988
3.10563 11.33751 10.24660 0.119815 -0.067590 0.095558
4.48938 11.82017 11.30813 -0.150123 0.219557 0.020538
4.58793 12.05253 9.53527 -0.174062 -0.052518 0.185209
5.96839 8.07632 10.81651 -0.418971 -0.314590 0.212178
7.93635 9.45248 9.97859 -0.315437 0.027551 -0.027903
4.72339 10.07985 10.24021 0.257974 -0.127082 0.002019
-----------------------------------------------------------------------------------
total drift: 0.014181 0.005226 -0.004035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.5587093012 eV
energy without entropy= -110.5703189507 energy(sigma->0) = -110.56257918
d Force = 0.1349083E-01[ 0.385E-03, 0.266E-01] d Energy = 0.1347823E-01 0.126E-04
d Force = 0.4648868E+01[ 0.468E+01, 0.462E+01] d Ewald = 0.4648850E+01 0.180E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4298887E-01 (-0.3706209E+00)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3825702 magnetization 0.2061880
free energy = -0.110601693667E+03 energy without entropy= -0.110613389010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2410770E-02 (-0.7567450E-02)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3823939 magnetization 0.2063617
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7764
0.7764
free energy = -0.110604104438E+03 energy without entropy= -0.110615714341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.2257639E-02 (-0.4010855E-03)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3822970 magnetization 0.2061773
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
1.4862 0.7104
free energy = -0.110606362076E+03 energy without entropy= -0.110617988119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2972998E-03 (-0.1624505E-03)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3822563 magnetization 0.2057113
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
1.8962 0.9122 0.6823
free energy = -0.110606659376E+03 energy without entropy= -0.110618323430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8681397E-03 (-0.4183141E-04)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3827237 magnetization 0.2061736
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
2.1569 0.9448 0.6177 0.5326
free energy = -0.110607527516E+03 energy without entropy= -0.110619126924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1654095E-03 (-0.9887067E-05)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3821762 magnetization 0.2061809
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
2.2406 1.0481 0.8369 0.6401 0.6401
free energy = -0.110607692925E+03 energy without entropy= -0.110619305822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2128024E-03 (-0.2968674E-05)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3821492 magnetization 0.2060810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
2.2827 1.2220 0.9323 0.6807 0.6807 0.6150
free energy = -0.110607905728E+03 energy without entropy= -0.110619537340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1823669E-03 (-0.1189109E-05)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3823308 magnetization 0.2061369
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0862
2.4144 1.3684 1.2682 0.6264 0.6264 0.6888 0.6109
free energy = -0.110608088095E+03 energy without entropy= -0.110619706930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.9447515E-04 (-0.2395667E-06)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3822514 magnetization 0.2061152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
2.4497 1.8427 1.0916 1.0916 0.6026 0.6026 0.7166 0.6054
free energy = -0.110608182570E+03 energy without entropy= -0.110619806237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1241839E-03 (-0.3049068E-06)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3822313 magnetization 0.2061246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
2.5654 1.9262 1.0901 0.9322 0.8852 0.6118 0.6118 0.7087 0.6127
free energy = -0.110608306754E+03 energy without entropy= -0.110619929551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4923751E-04 (-0.9093206E-07)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3822593 magnetization 0.2061364
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
2.6500 1.9586 1.3092 1.0656 0.8461 0.8461 0.5885 0.5885 0.6750 0.6121
free energy = -0.110608355991E+03 energy without entropy= -0.110619977021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6033235E-04 (-0.9689851E-07)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3822460 magnetization 0.2061263
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
2.7333 2.1954 1.3428 1.3428 0.8921 0.8921 0.8667 0.5846 0.5846 0.6734
0.6139
free energy = -0.110608416324E+03 energy without entropy= -0.110620038980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8470229E-04 (-0.2258405E-06)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3822438 magnetization 0.2061330
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
3.7200 2.5476 1.6707 1.3861 0.7858 0.7858 0.8850 0.8850 0.5869 0.5869
0.6599 0.6161
free energy = -0.110608501026E+03 energy without entropy= -0.110620123198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3914292E-04 (-0.1135330E-06)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3822467 magnetization 0.2061393
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
4.4193 2.5766 1.5381 1.5381 0.9598 0.9598 0.8288 0.8288 0.5852 0.5852
0.7446 0.6328 0.6328
free energy = -0.110608540169E+03 energy without entropy= -0.110620161874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1792240E-04 (-0.4847207E-07)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3822451 magnetization 0.2061400
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
5.2415 2.5713 1.5820 1.5820 1.2125 1.2125 0.8014 0.8014 0.8965 0.5864
0.5864 0.6954 0.6284 0.6284
free energy = -0.110608558091E+03 energy without entropy= -0.110620179885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1673037E-04 (-0.4050180E-07)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3822445 magnetization 0.2061401
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
5.7759 2.5834 1.9530 1.5811 1.3459 0.9595 0.9595 0.8078 0.8078 0.8812
0.5862 0.5862 0.6757 0.6246 0.6246
free energy = -0.110608574821E+03 energy without entropy= -0.110620196701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9895507E-05 (-0.2100077E-07)
number of electron 53.9999961 magnetization 1.9999996
augmentation part 2.3822445 magnetization 0.2061401
free energy = -0.110608584717E+03 energy without entropy= -0.110620206618E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4990 2 -59.3018 3 -59.0714 4 -59.5711 5 -58.4718
6 -59.9940 7 -42.7752 8 -42.4340 9 -42.2697 10 -41.7713
11 -41.8492 12 -41.7456 13 -42.0551 14 -42.0433 15 -42.0363
16 -42.3092 17 -42.3754 18 -42.3049 19 -80.6794 20 -79.7371
21 -81.0038
E-fermi : -5.2400 XC(G=0): -0.2788 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9542 1.00000
2 -25.0641 1.00000
3 -23.2570 1.00000
4 -19.2142 1.00000
5 -17.3261 1.00000
6 -16.7892 1.00000
7 -16.7543 1.00000
8 -14.8371 1.00000
9 -13.1086 1.00000
10 -11.9408 1.00000
11 -11.7587 1.00000
12 -11.4329 1.00000
13 -11.2983 1.00000
14 -10.7615 1.00000
15 -10.7300 1.00000
16 -10.2960 1.00000
17 -10.1119 1.00000
18 -10.1015 1.00000
19 -9.3967 1.00000
20 -8.2293 1.00000
21 -8.0182 1.00000
22 -7.6869 1.00000
23 -7.5972 1.00000
24 -7.2939 1.00000
25 -6.9933 1.00000
26 -6.7412 1.00000
27 -5.4135 1.00535
28 -5.4037 0.99465
29 -1.6770 -0.00000
30 -1.4636 -0.00000
31 -1.1917 -0.00000
32 -0.5495 -0.00000
33 -0.4058 -0.00000
34 -0.2346 -0.00000
35 0.0143 -0.00000
36 0.0638 -0.00000
37 0.1818 0.00000
38 0.2423 0.00000
39 0.2917 0.00000
40 0.3165 0.00000
41 0.3500 0.00000
42 0.3692 0.00000
43 0.4050 0.00000
44 0.4829 0.00000
45 0.5118 0.00000
46 0.5260 0.00000
47 0.5442 0.00000
48 0.5696 0.00000
49 0.6079 0.00000
50 0.6207 0.00000
51 0.6449 0.00000
52 0.6707 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9008 1.00000
2 -25.0300 1.00000
3 -22.4560 1.00000
4 -19.0187 1.00000
5 -17.2968 1.00000
6 -16.7400 1.00000
7 -15.8308 1.00000
8 -14.6281 1.00000
9 -13.0699 1.00000
10 -11.8860 1.00000
11 -11.6397 1.00000
12 -11.3836 1.00000
13 -11.1808 1.00000
14 -10.7387 1.00000
15 -10.5612 1.00000
16 -10.2754 1.00000
17 -9.8656 1.00000
18 -9.8551 1.00000
19 -9.0671 1.00000
20 -7.9886 1.00000
21 -7.7517 1.00000
22 -7.5432 1.00000
23 -7.2652 1.00000
24 -7.1972 1.00000
25 -6.8283 1.00000
26 -6.5428 1.00000
27 -4.2478 -0.00000
28 -2.7360 -0.00000
29 -1.5407 -0.00000
30 -1.3375 -0.00000
31 -1.0636 -0.00000
32 -0.5046 -0.00000
33 -0.2536 -0.00000
34 -0.1518 -0.00000
35 0.0391 -0.00000
36 0.0839 0.00000
37 0.1942 0.00000
38 0.2682 0.00000
39 0.2966 0.00000
40 0.3548 0.00000
41 0.3852 0.00000
42 0.4180 0.00000
43 0.4690 0.00000
44 0.5008 0.00000
45 0.5382 0.00000
46 0.5550 0.00000
47 0.5876 0.00000
48 0.5951 0.00000
49 0.6158 0.00000
50 0.6199 0.00000
51 0.6334 0.00000
52 0.6787 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.714 27.513 0.001 -0.002 -0.018 0.002 -0.004 -0.034
27.513 38.402 0.001 -0.003 -0.025 0.003 -0.006 -0.047
0.001 0.001 4.361 0.002 0.001 8.137 0.004 0.001
-0.002 -0.003 0.002 4.367 0.001 0.004 8.147 0.002
-0.018 -0.025 0.001 0.001 4.361 0.001 0.002 8.136
0.002 0.003 8.137 0.004 0.001 15.192 0.007 0.002
-0.004 -0.006 0.004 8.147 0.002 0.007 15.210 0.004
-0.034 -0.047 0.001 0.002 8.136 0.002 0.004 15.190
pseudopotential strength for first ion, spin component: 2
19.716 27.516 -0.000 -0.002 -0.017 -0.000 -0.003 -0.031
27.516 38.406 -0.000 -0.003 -0.023 -0.000 -0.005 -0.044
-0.000 -0.000 4.361 0.003 0.001 8.136 0.005 0.002
-0.002 -0.003 0.003 4.368 0.001 0.005 8.149 0.001
-0.017 -0.023 0.001 0.001 4.363 0.002 0.001 8.140
-0.000 -0.000 8.136 0.005 0.002 15.190 0.009 0.003
-0.003 -0.005 0.005 8.149 0.001 0.009 15.213 0.002
-0.031 -0.044 0.002 0.001 8.140 0.003 0.002 15.197
total augmentation occupancy for first ion, spin component: 1
11.009 -5.706 -1.070 0.313 0.332 0.448 -0.131 -0.161
-5.706 3.185 0.698 -0.195 -0.098 -0.281 0.079 0.072
-1.070 0.698 5.360 -1.439 -0.110 -1.671 0.520 0.045
0.313 -0.195 -1.439 2.522 -0.868 0.521 -0.654 0.314
0.332 -0.098 -0.110 -0.868 7.288 0.045 0.313 -2.441
0.448 -0.281 -1.671 0.521 0.045 0.548 -0.187 -0.017
-0.131 0.079 0.520 -0.654 0.313 -0.187 0.184 -0.115
-0.161 0.072 0.045 0.314 -2.441 -0.017 -0.115 0.853
total augmentation occupancy for first ion, spin component: 2
0.070 -0.053 0.048 -0.026 0.028 -0.022 0.012 -0.014
-0.053 0.038 -0.024 0.016 -0.034 0.014 -0.008 0.011
0.048 -0.024 0.048 -0.029 0.000 -0.016 0.007 -0.003
-0.026 0.016 -0.029 -0.004 -0.006 0.007 -0.004 0.005
0.028 -0.034 0.000 -0.006 0.020 -0.003 0.005 -0.019
-0.022 0.014 -0.016 0.007 -0.003 0.006 -0.003 0.002
0.012 -0.008 0.007 -0.004 0.005 -0.003 0.002 -0.002
-0.014 0.011 -0.003 0.005 -0.019 0.002 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1316.40174 2073.86030 367.40866 50.27695 -590.74984 -352.33261
Hartree 1848.80951 2573.53003 1246.69191 57.52020 -466.23825 -289.28751
E(xc) -214.21785 -213.97610 -214.60979 -0.14414 -0.17030 0.16144
Local -3727.36159 -5206.11503 -2190.53018 -114.33306 1054.88779 644.23007
n-local -83.93269 -86.53628 -97.34985 -1.00846 -4.06864 -3.97828
augment 13.39308 13.44688 15.82985 0.61439 0.66930 0.58978
Kinetic 842.79396 843.40948 869.34654 8.24264 4.27824 -0.58683
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1696958 -1.4365683 -2.2687258 1.1685220 -1.3917087 -1.2039470
in kB -0.4232012 -0.1918031 -0.3029084 0.1560149 -0.1858137 -0.1607447
external PRESSURE = -0.3059709 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+02 0.301E+01 0.223E+02 0.565E+02 -.444E+01 -.214E+02 -.627E+01 0.198E+01 -.833E+00 0.597E-05 0.488E-04 -.997E-05
-.525E+02 -.303E+02 0.109E+03 0.527E+02 0.288E+02 -.108E+03 -.352E+00 0.124E+01 -.199E+01 0.541E-04 -.658E-04 0.320E-04
-.104E+03 -.186E+03 -.396E-01 0.105E+03 0.188E+03 0.537E+00 -.914E+00 -.119E+01 -.245E+00 0.907E-05 -.404E-04 -.190E-04
0.147E+03 0.136E+03 -.113E+03 -.154E+03 -.138E+03 0.116E+03 0.610E+01 0.880E+00 -.263E+01 -.154E-03 0.376E-04 0.572E-04
0.212E+02 0.711E+01 -.106E+00 -.216E+02 -.756E+01 0.179E+00 0.499E+00 0.619E+00 -.677E-01 -.714E-04 -.108E-03 0.196E-04
0.150E+03 -.174E+03 -.214E+02 -.152E+03 0.180E+03 0.216E+02 0.238E+01 -.660E+01 -.396E+00 0.952E-04 -.177E-03 -.377E-05
0.214E+02 -.635E+01 0.802E+02 -.243E+02 0.596E+01 -.851E+02 0.320E+01 0.707E+00 0.445E+01 0.271E-05 -.864E-05 -.164E-04
-.320E+01 -.704E+02 0.350E+02 0.220E+01 0.750E+02 -.380E+02 0.106E+01 -.457E+01 0.307E+01 -.631E-05 0.169E-04 -.130E-04
-.493E+02 -.347E+02 -.485E+02 0.525E+02 0.353E+02 0.529E+02 -.320E+01 -.611E+00 -.460E+01 -.866E-05 -.494E-05 -.228E-05
0.146E+02 0.727E+02 -.433E+02 -.145E+02 -.773E+02 0.457E+02 -.104E+00 0.487E+01 -.262E+01 -.121E-04 0.563E-04 -.338E-04
0.339E+02 -.199E+02 -.710E+02 -.351E+02 0.236E+02 0.745E+02 0.116E+01 -.411E+01 -.352E+01 0.602E-05 -.122E-04 -.336E-04
0.707E+02 0.309E+02 0.307E+02 -.745E+02 -.310E+02 -.343E+02 0.401E+01 -.140E+00 0.379E+01 0.272E-04 0.987E-05 0.259E-04
-.362E+02 0.282E+02 -.140E+01 0.410E+02 -.315E+02 0.159E+01 -.480E+01 0.320E+01 -.192E+00 -.257E-04 -.274E-04 0.680E-05
0.228E+02 -.127E+02 0.446E+02 -.251E+02 0.142E+02 -.497E+02 0.223E+01 -.150E+01 0.511E+01 -.249E-04 -.370E-04 0.110E-04
0.201E+02 -.222E+02 -.416E+02 -.220E+02 0.248E+02 0.463E+02 0.188E+01 -.259E+01 -.478E+01 -.216E-04 -.379E-04 -.128E-06
0.848E+02 -.179E+02 0.434E+01 -.903E+02 0.176E+02 -.473E+01 0.559E+01 0.306E+00 0.481E+00 -.440E-05 -.507E-05 0.275E-06
0.796E+01 -.514E+02 -.666E+02 -.662E+01 0.538E+02 0.716E+02 -.143E+01 -.228E+01 -.501E+01 0.967E-05 -.934E-06 0.265E-04
0.132E+02 -.638E+02 0.455E+02 -.114E+02 0.672E+02 -.495E+02 -.192E+01 -.338E+01 0.403E+01 0.731E-05 0.945E-05 -.226E-04
-.132E+03 0.252E+03 -.301E+02 0.159E+03 -.278E+03 0.283E+02 -.277E+02 0.251E+02 0.198E+01 -.161E-03 0.147E-03 0.751E-04
-.319E+03 0.814E+02 0.279E+02 0.352E+03 -.826E+02 -.324E+02 -.331E+02 0.119E+01 0.441E+01 -.898E-04 0.695E-05 0.255E-04
0.175E+03 0.374E+02 0.367E+02 -.190E+03 -.647E+02 -.366E+02 0.148E+02 0.276E+02 -.282E-01 0.172E-03 -.272E-03 0.971E-04
-----------------------------------------------------------------------------------------------
0.369E+02 -.408E+02 -.398E+00 0.000E+00 -.284E-13 -.284E-13 -.369E+02 0.408E+02 0.391E+00 -.191E-03 -.464E-03 0.222E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33488 9.54237 10.18986 0.393920 0.561849 0.117758
6.75163 11.23481 9.28851 -0.135139 -0.209176 -0.299688
7.25288 12.41293 9.63796 0.374937 0.105377 0.252382
4.67507 7.87472 11.42041 -0.292311 -0.468337 0.257678
24.45755 9.96773 9.67846 0.093884 0.166313 0.005487
4.20310 11.39882 10.33992 -0.199712 -0.153045 -0.198696
6.11918 11.09949 8.40033 0.306095 0.312035 -0.448368
7.04489 13.30870 9.04118 0.058089 0.010431 0.029064
7.86997 12.54162 10.53758 -0.050313 -0.009154 -0.188124
4.69892 6.89815 11.94519 0.009893 0.251916 -0.167453
4.45501 8.69092 12.13480 -0.034022 -0.368260 0.000219
3.87240 7.88667 10.65436 0.219258 -0.178242 0.253152
25.36218 9.36584 9.71451 -0.012687 -0.067621 0.006677
24.03830 10.25057 8.71576 -0.045206 -0.046147 -0.012200
24.10190 10.45716 10.58319 -0.035354 -0.055052 -0.001086
3.10629 11.33164 10.24922 0.071176 -0.045637 0.090311
4.48043 11.83293 11.30815 -0.092570 0.169062 0.075524
4.58052 12.05537 9.53861 -0.107806 -0.002722 0.084758
5.96325 8.07543 10.82054 -0.240881 -0.267704 0.151077
7.93356 9.45776 9.97974 -0.386081 0.001696 -0.028734
4.72590 10.07550 10.24271 0.104831 0.292421 0.020266
-----------------------------------------------------------------------------------
total drift: 0.012103 0.001171 -0.006443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.6085847170 eV
energy without entropy= -110.6202066178 energy(sigma->0) = -110.61245868
d Force = 0.4972803E-01[ 0.291E-01, 0.704E-01] d Energy = 0.4987542E-01-0.147E-03
d Force = 0.3912246E+01[ 0.391E+01, 0.392E+01] d Ewald = 0.3912356E+01-0.110E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.049875 1 .order -0.049728 -0.070374 -0.029082
(g-gl).g = 0.225E+00 g.g = 0.221E+00 gl.gl = 0.241E+00
g(Force) = 0.221E+00 g(Stress)= 0.000E+00 ortho = 0.143E-02
gamma = 0.93488
trial = 0.31640
opt step = 0.53150 (harmonic = 0.53924) maximal distance =0.02492076
next E = -110.618517 (d E = -0.05981)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6791065E-02 (-0.1716854E+00)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3831832 magnetization 0.2053551
free energy = -0.110615365886E+03 energy without entropy= -0.110627089949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7671067E-03 (-0.3526164E-02)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3832345 magnetization 0.2054565
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7584
0.7584
free energy = -0.110616132993E+03 energy without entropy= -0.110627757606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1175791E-02 (-0.1905701E-03)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3830166 magnetization 0.2054020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
1.4310 0.7077
free energy = -0.110617308784E+03 energy without entropy= -0.110628948207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1542554E-03 (-0.7791080E-04)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3829598 magnetization 0.2050415
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
1.7622 0.8961 0.7150
free energy = -0.110617463039E+03 energy without entropy= -0.110629146833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4402554E-03 (-0.2330534E-04)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3835140 magnetization 0.2053957
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
2.1505 0.9705 0.6139 0.5113
free energy = -0.110617903295E+03 energy without entropy= -0.110629513137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9356672E-04 (-0.6543691E-05)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3830488 magnetization 0.2054090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
2.2179 1.1378 0.7135 0.6579 0.6579
free energy = -0.110617996861E+03 energy without entropy= -0.110629622605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1175946E-03 (-0.1859634E-05)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3829426 magnetization 0.2053390
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
2.2711 1.2554 0.9322 0.6496 0.6496 0.6193
free energy = -0.110618114456E+03 energy without entropy= -0.110629760238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1084115E-03 (-0.6136428E-06)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3830899 magnetization 0.2053797
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0832
2.4111 1.3250 1.3250 0.6095 0.6095 0.6921 0.6105
free energy = -0.110618222867E+03 energy without entropy= -0.110629857497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6119645E-04 (-0.1161906E-06)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3830384 magnetization 0.2053629
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
2.4227 1.8063 1.0876 1.0876 0.5932 0.5932 0.7276 0.6053
free energy = -0.110618284064E+03 energy without entropy= -0.110629922729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7223383E-04 (-0.1430633E-06)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3830134 magnetization 0.2053659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.5540 1.9435 1.1269 0.8967 0.8967 0.5992 0.5992 0.7008 0.6119
free energy = -0.110618356298E+03 energy without entropy= -0.110629994843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3504897E-04 (-0.5031000E-07)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3830345 magnetization 0.2053757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
2.6547 2.0086 1.2525 1.1207 0.8311 0.8311 0.5822 0.5822 0.6762 0.6117
free energy = -0.110618391347E+03 energy without entropy= -0.110630028082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3879894E-04 (-0.5639992E-07)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3830289 magnetization 0.2053699
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
2.7384 2.1589 1.4558 1.1963 0.8723 0.8723 0.9057 0.5808 0.5808 0.6746
0.6140
free energy = -0.110618430146E+03 energy without entropy= -0.110630068154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4912967E-04 (-0.9890069E-07)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3830279 magnetization 0.2053748
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
3.7371 2.5485 1.6967 1.3803 0.9033 0.9033 0.7709 0.7709 0.5818 0.5818
0.6596 0.6185
free energy = -0.110618479275E+03 energy without entropy= -0.110630116886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2697555E-04 (-0.6883385E-07)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3830293 magnetization 0.2053800
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
4.4243 2.5708 1.5457 1.5457 0.9623 0.9623 0.8141 0.8141 0.5810 0.5810
0.7418 0.6342 0.6342
free energy = -0.110618506251E+03 energy without entropy= -0.110630143371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1124583E-04 (-0.2487435E-07)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3830277 magnetization 0.2053803
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
5.3158 2.5771 1.6817 1.6817 1.2046 1.2046 0.7930 0.7930 0.8576 0.5818
0.5818 0.6777 0.6317 0.6317
free energy = -0.110618517497E+03 energy without entropy= -0.110630154678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1086821E-04 (-0.2448503E-07)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3830264 magnetization 0.2053803
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
5.8837 2.5784 1.8867 1.7957 1.2952 0.9163 0.9163 0.8230 0.8230 0.8969
0.5816 0.5816 0.6681 0.6277 0.6277
free energy = -0.110618528365E+03 energy without entropy= -0.110630165656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6216076E-05 (-0.1210817E-07)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3830264 magnetization 0.2053803
free energy = -0.110618534581E+03 energy without entropy= -0.110630171855E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5075 2 -59.2967 3 -59.0605 4 -59.5593 5 -58.4569
6 -60.0133 7 -42.7316 8 -42.4014 9 -42.2436 10 -41.7685
11 -41.8233 12 -41.7307 13 -42.0460 14 -42.0346 15 -42.0309
16 -42.3391 17 -42.4185 18 -42.3601 19 -80.6713 20 -79.7326
21 -81.0176
E-fermi : -5.2164 XC(G=0): -0.2778 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9407 1.00000
2 -25.0487 1.00000
3 -23.2508 1.00000
4 -19.2743 1.00000
5 -17.3688 1.00000
6 -16.7768 1.00000
7 -16.7443 1.00000
8 -14.7853 1.00000
9 -13.1144 1.00000
10 -11.9506 1.00000
11 -11.7574 1.00000
12 -11.4426 1.00000
13 -11.2937 1.00000
14 -10.7802 1.00000
15 -10.7314 1.00000
16 -10.3040 1.00000
17 -10.1062 1.00000
18 -10.0980 1.00000
19 -9.3659 1.00000
20 -8.2482 1.00000
21 -8.0172 1.00000
22 -7.6989 1.00000
23 -7.5837 1.00000
24 -7.3162 1.00000
25 -7.0276 1.00000
26 -6.7317 1.00000
27 -5.3914 1.00674
28 -5.3790 0.99326
29 -1.6458 -0.00000
30 -1.4601 -0.00000
31 -1.1812 -0.00000
32 -0.5499 -0.00000
33 -0.4056 -0.00000
34 -0.2377 -0.00000
35 0.0082 -0.00000
36 0.0578 -0.00000
37 0.1815 0.00000
38 0.2433 0.00000
39 0.2916 0.00000
40 0.3168 0.00000
41 0.3511 0.00000
42 0.3710 0.00000
43 0.4032 0.00000
44 0.4837 0.00000
45 0.5125 0.00000
46 0.5266 0.00000
47 0.5450 0.00000
48 0.5716 0.00000
49 0.6090 0.00000
50 0.6198 0.00000
51 0.6455 0.00000
52 0.6714 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8894 1.00000
2 -25.0140 1.00000
3 -22.4532 1.00000
4 -19.0801 1.00000
5 -17.3410 1.00000
6 -16.7301 1.00000
7 -15.8153 1.00000
8 -14.5737 1.00000
9 -13.0756 1.00000
10 -11.8968 1.00000
11 -11.6377 1.00000
12 -11.3919 1.00000
13 -11.1753 1.00000
14 -10.7322 1.00000
15 -10.5839 1.00000
16 -10.2841 1.00000
17 -9.8605 1.00000
18 -9.8521 1.00000
19 -9.0433 1.00000
20 -8.0068 1.00000
21 -7.7493 1.00000
22 -7.5296 1.00000
23 -7.2978 1.00000
24 -7.2059 1.00000
25 -6.8567 1.00000
26 -6.5422 1.00000
27 -4.2228 -0.00000
28 -2.7175 -0.00000
29 -1.5208 -0.00000
30 -1.3348 -0.00000
31 -1.0439 -0.00000
32 -0.5040 -0.00000
33 -0.2557 -0.00000
34 -0.1486 -0.00000
35 0.0365 -0.00000
36 0.0785 -0.00000
37 0.1954 0.00000
38 0.2685 0.00000
39 0.2977 0.00000
40 0.3552 0.00000
41 0.3864 0.00000
42 0.4199 0.00000
43 0.4689 0.00000
44 0.5021 0.00000
45 0.5384 0.00000
46 0.5549 0.00000
47 0.5893 0.00000
48 0.5973 0.00000
49 0.6178 0.00000
50 0.6223 0.00000
51 0.6351 0.00000
52 0.6804 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.715 27.514 0.001 -0.003 -0.018 0.002 -0.005 -0.034
27.514 38.403 0.001 -0.004 -0.025 0.003 -0.008 -0.047
0.001 0.001 4.361 0.002 0.001 8.137 0.004 0.001
-0.003 -0.004 0.002 4.367 0.001 0.004 8.147 0.002
-0.018 -0.025 0.001 0.001 4.361 0.001 0.002 8.136
0.002 0.003 8.137 0.004 0.001 15.192 0.007 0.002
-0.005 -0.008 0.004 8.147 0.002 0.007 15.210 0.004
-0.034 -0.047 0.001 0.002 8.136 0.002 0.004 15.190
pseudopotential strength for first ion, spin component: 2
19.717 27.517 -0.000 -0.003 -0.017 -0.000 -0.005 -0.031
27.517 38.407 -0.000 -0.004 -0.023 -0.000 -0.007 -0.044
-0.000 -0.000 4.361 0.003 0.001 8.136 0.005 0.002
-0.003 -0.004 0.003 4.367 0.001 0.005 8.148 0.001
-0.017 -0.023 0.001 0.001 4.363 0.002 0.001 8.140
-0.000 -0.000 8.136 0.005 0.002 15.190 0.009 0.003
-0.005 -0.007 0.005 8.148 0.001 0.009 15.212 0.003
-0.031 -0.044 0.002 0.001 8.140 0.003 0.003 15.198
total augmentation occupancy for first ion, spin component: 1
10.988 -5.696 -1.038 0.359 0.281 0.434 -0.149 -0.141
-5.696 3.181 0.677 -0.223 -0.068 -0.272 0.089 0.061
-1.038 0.677 5.306 -1.424 -0.127 -1.652 0.515 0.051
0.359 -0.223 -1.424 2.518 -0.864 0.516 -0.652 0.312
0.281 -0.068 -0.127 -0.864 7.321 0.050 0.311 -2.453
0.434 -0.272 -1.652 0.516 0.050 0.542 -0.186 -0.019
-0.149 0.089 0.515 -0.652 0.311 -0.186 0.183 -0.115
-0.141 0.061 0.051 0.312 -2.453 -0.019 -0.115 0.858
total augmentation occupancy for first ion, spin component: 2
0.071 -0.054 0.047 -0.026 0.028 -0.022 0.012 -0.013
-0.054 0.039 -0.024 0.015 -0.034 0.014 -0.008 0.011
0.047 -0.024 0.048 -0.029 -0.000 -0.015 0.007 -0.003
-0.026 0.015 -0.029 -0.004 -0.006 0.007 -0.004 0.004
0.028 -0.034 -0.000 -0.006 0.021 -0.003 0.005 -0.019
-0.022 0.014 -0.015 0.007 -0.003 0.006 -0.003 0.002
0.012 -0.008 0.007 -0.004 0.005 -0.003 0.002 -0.002
-0.013 0.011 -0.003 0.004 -0.019 0.002 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1313.44943 2072.32789 369.23805 53.24590 -590.51151 -353.71513
Hartree 1845.95828 2572.56674 1247.77549 58.71005 -467.25440 -290.00539
E(xc) -214.24522 -213.98229 -214.61841 -0.13493 -0.16887 0.15934
Local -3721.57732 -5203.38603 -2193.43582 -117.96318 1055.95091 646.20340
n-local -83.90033 -86.72723 -97.38460 -1.08567 -4.02080 -3.93032
augment 13.37604 13.45378 15.80909 0.60368 0.66566 0.59427
Kinetic 842.94021 843.68950 869.29976 8.07246 4.15799 -0.41201
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0547679 -1.1134838 -2.3723065 1.4483019 -1.1810202 -1.1058467
in kB -0.4078567 -0.1486665 -0.3167380 0.1933697 -0.1576836 -0.1476469
external PRESSURE = -0.2910871 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+02 0.392E+01 0.249E+02 0.564E+02 -.529E+01 -.237E+02 -.604E+01 0.189E+01 -.101E+01 0.115E-04 0.223E-04 0.263E-05
-.510E+02 -.276E+02 0.110E+03 0.510E+02 0.256E+02 -.109E+03 -.489E+00 0.108E+01 -.204E+01 0.502E-04 -.281E-04 0.429E-04
-.105E+03 -.188E+03 -.667E+00 0.107E+03 0.190E+03 0.132E+01 -.806E+00 -.831E+00 -.152E+00 0.124E-04 -.191E-04 -.126E-05
0.147E+03 0.136E+03 -.114E+03 -.154E+03 -.138E+03 0.117E+03 0.603E+01 0.924E+00 -.264E+01 -.929E-04 0.156E-04 0.451E-04
0.200E+02 0.557E+01 0.123E+00 -.204E+02 -.593E+01 -.684E-01 0.402E+00 0.488E+00 -.582E-01 -.554E-04 -.821E-04 0.145E-04
0.148E+03 -.172E+03 -.215E+02 -.151E+03 0.178E+03 0.217E+02 0.239E+01 -.664E+01 -.395E+00 0.697E-04 -.123E-03 0.325E-05
0.213E+02 -.653E+01 0.800E+02 -.241E+02 0.616E+01 -.847E+02 0.315E+01 0.666E+00 0.440E+01 0.287E-05 -.498E-05 -.118E-04
-.317E+01 -.706E+02 0.345E+02 0.219E+01 0.751E+02 -.374E+02 0.105E+01 -.456E+01 0.298E+01 -.104E-05 0.804E-05 -.399E-05
-.490E+02 -.352E+02 -.485E+02 0.521E+02 0.358E+02 0.528E+02 -.315E+01 -.681E+00 -.456E+01 -.886E-05 -.280E-05 -.599E-05
0.147E+02 0.727E+02 -.432E+02 -.146E+02 -.774E+02 0.457E+02 -.752E-01 0.488E+01 -.263E+01 -.759E-05 0.334E-04 -.192E-04
0.342E+02 -.198E+02 -.708E+02 -.354E+02 0.235E+02 0.743E+02 0.121E+01 -.407E+01 -.352E+01 0.414E-05 -.858E-05 -.169E-04
0.707E+02 0.309E+02 0.308E+02 -.745E+02 -.310E+02 -.343E+02 0.401E+01 -.138E+00 0.380E+01 0.153E-04 0.311E-05 0.166E-04
-.359E+02 0.287E+02 -.146E+01 0.406E+02 -.320E+02 0.166E+01 -.475E+01 0.326E+01 -.200E+00 -.242E-04 -.152E-04 0.449E-05
0.232E+02 -.122E+02 0.446E+02 -.255E+02 0.136E+02 -.497E+02 0.228E+01 -.144E+01 0.510E+01 -.145E-04 -.280E-04 0.146E-04
0.205E+02 -.218E+02 -.417E+02 -.224E+02 0.243E+02 0.465E+02 0.194E+01 -.253E+01 -.480E+01 -.128E-04 -.302E-04 -.650E-05
0.848E+02 -.175E+02 0.434E+01 -.904E+02 0.171E+02 -.474E+01 0.561E+01 0.362E+00 0.484E+00 -.645E-05 -.508E-05 0.870E-06
0.808E+01 -.515E+02 -.663E+02 -.672E+01 0.539E+02 0.715E+02 -.141E+01 -.232E+01 -.503E+01 0.833E-05 0.182E-06 0.220E-04
0.132E+02 -.637E+02 0.456E+02 -.113E+02 0.672E+02 -.497E+02 -.192E+01 -.341E+01 0.408E+01 0.701E-05 0.823E-05 -.164E-04
-.133E+03 0.251E+03 -.301E+02 0.160E+03 -.276E+03 0.282E+02 -.279E+02 0.248E+02 0.198E+01 -.895E-04 0.827E-04 0.577E-04
-.319E+03 0.815E+02 0.270E+02 0.351E+03 -.826E+02 -.313E+02 -.332E+02 0.107E+01 0.426E+01 -.471E-04 0.351E-05 0.219E-04
0.175E+03 0.352E+02 0.363E+02 -.191E+03 -.620E+02 -.360E+02 0.153E+02 0.273E+02 -.286E+00 0.126E-03 -.186E-03 0.751E-04
-----------------------------------------------------------------------------------------------
0.364E+02 -.401E+02 0.240E+00 0.568E-13 0.163E-12 -.213E-13 -.364E+02 0.402E+02 -.251E+00 -.533E-04 -.356E-03 0.240E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33097 9.54048 10.18350 0.500956 0.517999 0.185198
6.76073 11.23994 9.28249 -0.560309 -0.907065 -0.612211
7.25665 12.40461 9.63394 0.680476 0.935257 0.504362
4.67696 7.87006 11.42384 -0.412383 -0.417521 0.265329
24.46453 9.97693 9.67730 0.072843 0.127701 -0.003113
4.20162 11.40395 10.34177 -0.179402 -0.395098 -0.213017
6.12689 11.10957 8.38826 0.384716 0.301423 -0.308754
7.04716 13.30926 9.04474 0.073491 -0.079122 0.044879
7.87154 12.54581 10.53719 -0.095167 -0.077065 -0.251405
4.69662 6.89368 11.94720 0.042182 0.221875 -0.157781
4.44804 8.68359 12.14037 0.005497 -0.370576 -0.021921
3.87512 7.88164 10.65759 0.190249 -0.181648 0.244272
25.36047 9.36231 9.71495 -0.009639 -0.052669 0.005660
24.03561 10.24767 8.71543 -0.034489 -0.035824 -0.008134
24.09931 10.45435 10.58414 -0.028481 -0.040476 0.002798
3.10674 11.32765 10.25100 0.039863 -0.031149 0.086807
4.47435 11.84160 11.30816 -0.054285 0.136035 0.113466
4.57548 12.05730 9.54088 -0.062365 0.033114 0.013165
5.95976 8.07482 10.82328 -0.116415 -0.235194 0.108213
7.93166 9.46134 9.98052 -0.437244 -0.014347 -0.029676
4.72761 10.07254 10.24442 -0.000094 0.564351 0.031864
-----------------------------------------------------------------------------------
total drift: 0.011264 0.003870 -0.010932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.6185345809 eV
energy without entropy= -110.6301718548 energy(sigma->0) = -110.62241367
d Force = 0.9879497E-02[-0.127E-04, 0.198E-01] d Energy = 0.9949864E-02-0.704E-04
d Force = 0.2655260E+01[ 0.265E+01, 0.266E+01] d Ewald = 0.2655304E+01-0.437E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3535253E-01 (-0.2158237E+00)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3859501 magnetization 0.2052922
free energy = -0.110653880890E+03 energy without entropy= -0.110665478576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9302332E-03 (-0.4289679E-02)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.3815180 magnetization 0.2048272
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7478
0.7478
free energy = -0.110654811123E+03 energy without entropy= -0.110666515539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2166127E-02 (-0.2006129E-03)
number of electron 53.9999954 magnetization 1.9999996
augmentation part 2.3836197 magnetization 0.2050348
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
1.1757 0.6528
free energy = -0.110656977251E+03 energy without entropy= -0.110668587730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1601082E-03 (-0.1152795E-03)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3842137 magnetization 0.2052006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.9631 0.8386 0.6468
free energy = -0.110657137359E+03 energy without entropy= -0.110668748645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3091319E-03 (-0.2507645E-04)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3834201 magnetization 0.2047332
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0286
2.1468 0.7939 0.5868 0.5868
free energy = -0.110657446491E+03 energy without entropy= -0.110669133780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1632436E-03 (-0.9371040E-05)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3840115 magnetization 0.2049102
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
2.2324 0.8947 0.8947 0.5667 0.5667
free energy = -0.110657609734E+03 energy without entropy= -0.110669234228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1910726E-03 (-0.1745745E-05)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3838474 magnetization 0.2049764
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0322
2.2973 1.0235 1.0235 0.6048 0.6048 0.6389
free energy = -0.110657800807E+03 energy without entropy= -0.110669421336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1091631E-03 (-0.1022224E-05)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3836664 magnetization 0.2049420
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
2.4166 1.2302 1.2302 0.5951 0.5951 0.7660 0.6190
free energy = -0.110657909970E+03 energy without entropy= -0.110669541600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.8339429E-04 (-0.2259118E-06)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3837195 magnetization 0.2049412
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
2.4762 1.4132 1.2560 0.9319 0.5973 0.5973 0.7061 0.6184
free energy = -0.110657993364E+03 energy without entropy= -0.110669623538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7286913E-04 (-0.1061000E-06)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3837218 magnetization 0.2049339
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
2.5362 1.6535 1.3538 0.9376 0.9376 0.5898 0.5898 0.6906 0.6096
free energy = -0.110658066233E+03 energy without entropy= -0.110669697035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5743688E-04 (-0.6436430E-07)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3837259 magnetization 0.2049425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
2.5573 1.8815 1.3114 1.0583 0.9010 0.9010 0.5886 0.5886 0.6759 0.6113
free energy = -0.110658123670E+03 energy without entropy= -0.110669753123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4700577E-04 (-0.6016913E-07)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3837311 magnetization 0.2049453
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
2.7531 2.3033 1.3614 1.3614 0.8574 0.8574 0.9023 0.5874 0.5874 0.6159
0.6638
free energy = -0.110658170676E+03 energy without entropy= -0.110669799778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5299037E-04 (-0.7526759E-07)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3837173 magnetization 0.2049395
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
3.3185 2.4326 1.3908 1.3908 0.8532 0.8532 0.9473 0.9473 0.5852 0.5852
0.6458 0.6222
free energy = -0.110658223666E+03 energy without entropy= -0.110669853893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3061483E-04 (-0.5256849E-07)
number of electron 53.9999953 magnetization 1.9999996
augmentation part 2.3837198 magnetization 0.2049411
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
4.4140 2.5552 1.5812 1.5812 1.1580 1.1580 0.8250 0.8250 0.5852 0.5852
0.7122 0.6275 0.6275
free energy = -0.110658254281E+03 energy without entropy= -0.110669884277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1951567E-04 (-0.3603084E-07)
number of electron 53.9999953 magnetization 1.9999995
augmentation part 2.3837222 magnetization 0.2049414
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
5.3347 2.5978 1.8791 1.5055 1.1544 1.0814 1.0814 0.8249 0.8249 0.5852
0.5852 0.6865 0.6269 0.6269
free energy = -0.110658273797E+03 energy without entropy= -0.110669903835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1169209E-04 (-0.2102388E-07)
number of electron 53.9999953 magnetization 1.9999995
augmentation part 2.3837222 magnetization 0.2049409
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
6.1494 2.6495 2.1190 1.5029 1.5029 1.1648 1.1648 0.8226 0.8226 0.5853
0.5853 0.8083 0.6661 0.6224 0.6224
free energy = -0.110658285489E+03 energy without entropy= -0.110669915573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8381265E-05 (-0.1364559E-07)
number of electron 53.9999953 magnetization 1.9999995
augmentation part 2.3837222 magnetization 0.2049409
free energy = -0.110658293870E+03 energy without entropy= -0.110669924015E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5000 2 -59.3071 3 -59.0682 4 -59.5193 5 -58.4619
6 -60.0117 7 -42.7427 8 -42.3978 9 -42.3058 10 -41.8122
11 -41.8004 12 -41.7332 13 -42.0472 14 -42.0384 15 -42.0411
16 -42.3667 17 -42.3910 18 -42.3813 19 -80.6198 20 -79.7482
21 -81.0159
E-fermi : -5.2117 XC(G=0): -0.2750 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9033 1.00000
2 -25.0043 1.00000
3 -23.2926 1.00000
4 -19.2515 1.00000
5 -17.3785 1.00000
6 -16.7785 1.00000
7 -16.7286 1.00000
8 -14.7963 1.00000
9 -13.1095 1.00000
10 -11.9381 1.00000
11 -11.7343 1.00000
12 -11.4308 1.00000
13 -11.2836 1.00000
14 -10.7770 1.00000
15 -10.7036 1.00000
16 -10.3179 1.00000
17 -10.1119 1.00000
18 -10.1084 1.00000
19 -9.3934 1.00000
20 -8.2590 1.00000
21 -8.0358 1.00000
22 -7.7066 1.00000
23 -7.5597 1.00000
24 -7.3060 1.00000
25 -7.0169 1.00000
26 -6.7099 1.00000
27 -5.3860 1.00613
28 -5.3748 0.99387
29 -1.6359 -0.00000
30 -1.4749 -0.00000
31 -1.2004 -0.00000
32 -0.5451 -0.00000
33 -0.4088 -0.00000
34 -0.2313 -0.00000
35 0.0082 -0.00000
36 0.0623 -0.00000
37 0.1865 0.00000
38 0.2452 0.00000
39 0.2936 0.00000
40 0.3180 0.00000
41 0.3528 0.00000
42 0.3734 0.00000
43 0.4020 0.00000
44 0.4935 0.00000
45 0.5107 0.00000
46 0.5285 0.00000
47 0.5508 0.00000
48 0.5760 0.00000
49 0.6119 0.00000
50 0.6209 0.00000
51 0.6505 0.00000
52 0.6778 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8495 1.00000
2 -24.9707 1.00000
3 -22.5008 1.00000
4 -19.0561 1.00000
5 -17.3509 1.00000
6 -16.7147 1.00000
7 -15.8152 1.00000
8 -14.5825 1.00000
9 -13.0696 1.00000
10 -11.8823 1.00000
11 -11.6100 1.00000
12 -11.3798 1.00000
13 -11.1658 1.00000
14 -10.7034 1.00000
15 -10.5869 1.00000
16 -10.2984 1.00000
17 -9.8670 1.00000
18 -9.8633 1.00000
19 -9.0692 1.00000
20 -8.0124 1.00000
21 -7.7538 1.00000
22 -7.5041 1.00000
23 -7.3010 1.00000
24 -7.2027 1.00000
25 -6.8523 1.00000
26 -6.5376 1.00000
27 -4.2230 -0.00000
28 -2.7168 -0.00000
29 -1.5059 -0.00000
30 -1.3372 -0.00000
31 -1.0710 -0.00000
32 -0.4986 -0.00000
33 -0.2551 -0.00000
34 -0.1481 -0.00000
35 0.0381 -0.00000
36 0.0814 -0.00000
37 0.1952 0.00000
38 0.2709 0.00000
39 0.3002 0.00000
40 0.3560 0.00000
41 0.3861 0.00000
42 0.4211 0.00000
43 0.4682 0.00000
44 0.5081 0.00000
45 0.5403 0.00000
46 0.5600 0.00000
47 0.5981 0.00000
48 0.6012 0.00000
49 0.6157 0.00000
50 0.6206 0.00000
51 0.6370 0.00000
52 0.6848 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.714 27.513 0.001 -0.003 -0.018 0.002 -0.006 -0.033
27.513 38.401 0.002 -0.004 -0.025 0.003 -0.008 -0.047
0.001 0.002 4.361 0.002 0.001 8.137 0.004 0.001
-0.003 -0.004 0.002 4.366 0.001 0.004 8.146 0.002
-0.018 -0.025 0.001 0.001 4.361 0.001 0.002 8.136
0.002 0.003 8.137 0.004 0.001 15.191 0.008 0.002
-0.006 -0.008 0.004 8.146 0.002 0.008 15.209 0.004
-0.033 -0.047 0.001 0.002 8.136 0.002 0.004 15.190
pseudopotential strength for first ion, spin component: 2
19.716 27.515 0.000 -0.003 -0.016 0.000 -0.005 -0.031
27.515 38.405 0.000 -0.004 -0.023 0.000 -0.007 -0.043
0.000 0.000 4.360 0.003 0.001 8.135 0.005 0.001
-0.003 -0.004 0.003 4.367 0.001 0.005 8.148 0.001
-0.016 -0.023 0.001 0.001 4.363 0.001 0.001 8.140
0.000 0.000 8.135 0.005 0.001 15.189 0.010 0.003
-0.005 -0.007 0.005 8.148 0.001 0.010 15.211 0.003
-0.031 -0.043 0.001 0.001 8.140 0.003 0.003 15.198
total augmentation occupancy for first ion, spin component: 1
10.981 -5.691 -0.940 0.332 0.372 0.396 -0.138 -0.177
-5.691 3.178 0.619 -0.208 -0.122 -0.250 0.083 0.082
-0.940 0.619 5.214 -1.396 -0.153 -1.618 0.504 0.059
0.332 -0.208 -1.396 2.514 -0.869 0.504 -0.650 0.315
0.372 -0.122 -0.153 -0.869 7.408 0.059 0.314 -2.487
0.396 -0.250 -1.618 0.504 0.059 0.528 -0.181 -0.023
-0.138 0.083 0.504 -0.650 0.314 -0.181 0.182 -0.116
-0.177 0.082 0.059 0.315 -2.487 -0.023 -0.116 0.871
total augmentation occupancy for first ion, spin component: 2
0.073 -0.056 0.048 -0.027 0.029 -0.022 0.013 -0.014
-0.056 0.040 -0.024 0.016 -0.035 0.014 -0.008 0.012
0.048 -0.024 0.047 -0.030 0.000 -0.016 0.007 -0.003
-0.027 0.016 -0.030 -0.002 -0.006 0.008 -0.004 0.005
0.029 -0.035 0.000 -0.006 0.022 -0.004 0.005 -0.019
-0.022 0.014 -0.016 0.008 -0.004 0.006 -0.003 0.002
0.013 -0.008 0.007 -0.004 0.005 -0.003 0.002 -0.002
-0.014 0.012 -0.003 0.005 -0.019 0.002 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1310.71065 2067.10358 372.83694 53.62251 -591.26818 -354.70936
Hartree 1842.28010 2570.65414 1249.30083 59.78195 -468.29160 -290.97543
E(xc) -214.28075 -213.99311 -214.62880 -0.13365 -0.16805 0.15804
Local -3714.87756 -5196.81384 -2198.17554 -119.58792 1057.62899 648.17947
n-local -83.80774 -87.04603 -97.46869 -1.16024 -3.96954 -3.94796
augment 13.37920 13.48592 15.79291 0.60064 0.67761 0.59695
Kinetic 843.08591 843.97226 869.15019 8.00187 4.14161 -0.20344
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5660364 -1.6929305 -2.2480074 1.1251568 -1.2491566 -0.9017384
in kB -0.3426038 -0.2260312 -0.3001422 0.1502251 -0.1667809 -0.1203954
external PRESSURE = -0.2895924 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.480E+02 0.550E+01 0.254E+02 0.547E+02 -.668E+01 -.242E+02 -.647E+01 0.149E+01 -.829E+00 -.228E-04 -.699E-04 0.444E-04
-.507E+02 -.280E+02 0.111E+03 0.506E+02 0.262E+02 -.110E+03 -.343E+00 0.123E+01 -.197E+01 0.377E-05 -.483E-04 -.321E-06
-.105E+03 -.186E+03 -.898E+00 0.107E+03 0.188E+03 0.142E+01 -.958E+00 -.845E+00 -.270E+00 0.147E-04 -.307E-04 -.195E-04
0.146E+03 0.136E+03 -.114E+03 -.153E+03 -.137E+03 0.117E+03 0.598E+01 0.105E+01 -.267E+01 0.971E-04 0.172E-04 -.266E-04
0.187E+02 0.386E+01 0.389E+00 -.190E+02 -.412E+01 -.360E+00 0.296E+00 0.330E+00 -.475E-01 -.385E-04 -.548E-04 0.144E-04
0.148E+03 -.171E+03 -.215E+02 -.150E+03 0.178E+03 0.217E+02 0.247E+01 -.660E+01 -.312E+00 0.418E-04 -.398E-04 0.206E-04
0.213E+02 -.703E+01 0.800E+02 -.241E+02 0.670E+01 -.848E+02 0.314E+01 0.596E+00 0.445E+01 0.907E-05 -.390E-05 0.534E-05
-.289E+01 -.707E+02 0.342E+02 0.189E+01 0.752E+02 -.371E+02 0.109E+01 -.457E+01 0.296E+01 0.507E-05 0.475E-05 -.753E-05
-.489E+02 -.353E+02 -.488E+02 0.521E+02 0.360E+02 0.533E+02 -.317E+01 -.732E+00 -.465E+01 0.431E-05 -.908E-06 -.249E-05
0.148E+02 0.730E+02 -.433E+02 -.146E+02 -.780E+02 0.459E+02 -.703E-01 0.498E+01 -.267E+01 0.157E-04 0.469E-04 -.289E-04
0.345E+02 -.198E+02 -.706E+02 -.357E+02 0.235E+02 0.741E+02 0.124E+01 -.407E+01 -.352E+01 0.246E-04 -.123E-04 -.269E-04
0.707E+02 0.308E+02 0.310E+02 -.746E+02 -.309E+02 -.347E+02 0.402E+01 -.150E+00 0.386E+01 0.419E-04 0.679E-05 0.174E-04
-.355E+02 0.293E+02 -.152E+01 0.401E+02 -.326E+02 0.174E+01 -.470E+01 0.333E+01 -.208E+00 0.318E-05 -.312E-04 0.533E-05
0.236E+02 -.117E+02 0.445E+02 -.260E+02 0.130E+02 -.496E+02 0.233E+01 -.136E+01 0.510E+01 -.227E-04 -.126E-04 -.171E-04
0.209E+02 -.212E+02 -.418E+02 -.229E+02 0.237E+02 0.466E+02 0.200E+01 -.246E+01 -.482E+01 -.197E-04 -.827E-05 0.232E-04
0.850E+02 -.171E+02 0.425E+01 -.907E+02 0.167E+02 -.466E+01 0.566E+01 0.402E+00 0.474E+00 0.320E-04 -.560E-05 0.414E-05
0.823E+01 -.516E+02 -.659E+02 -.691E+01 0.540E+02 0.710E+02 -.137E+01 -.234E+01 -.498E+01 0.973E-05 -.109E-04 -.128E-05
0.131E+02 -.637E+02 0.456E+02 -.112E+02 0.673E+02 -.498E+02 -.193E+01 -.345E+01 0.410E+01 0.691E-05 -.531E-05 0.381E-05
-.133E+03 0.249E+03 -.298E+02 0.160E+03 -.274E+03 0.277E+02 -.279E+02 0.244E+02 0.209E+01 -.933E-04 -.482E-04 0.857E-04
-.319E+03 0.819E+02 0.262E+02 0.352E+03 -.831E+02 -.305E+02 -.334E+02 0.110E+01 0.420E+01 -.875E-04 -.383E-04 0.276E-04
0.175E+03 0.345E+02 0.352E+02 -.190E+03 -.612E+02 -.347E+02 0.153E+02 0.273E+02 -.449E+00 0.767E-04 -.114E-03 0.978E-04
-----------------------------------------------------------------------------------------------
0.369E+02 -.396E+02 0.156E+00 0.853E-13 -.711E-13 0.213E-13 -.369E+02 0.396E+02 -.168E+00 0.102E-03 -.459E-03 0.219E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33109 9.54279 10.17858 0.224174 0.301160 0.334788
6.76538 11.23773 9.27140 -0.403081 -0.569539 -0.449935
7.26602 12.40383 9.63400 0.399131 0.656826 0.248729
4.67551 7.86193 11.42949 -0.364172 -0.185760 0.166043
24.47219 9.98730 9.67610 0.063177 0.076609 -0.018153
4.19867 11.40592 10.34190 -0.069879 -0.418857 -0.078488
6.13784 11.12225 8.37352 0.343310 0.266537 -0.343261
7.05006 13.30919 9.04872 0.085078 -0.070332 0.026345
7.87235 12.54943 10.53474 0.012628 -0.101248 -0.092058
4.69463 6.89097 11.94795 0.063997 0.031320 -0.061748
4.44102 8.67314 12.14584 0.018906 -0.338115 -0.004566
3.87942 7.87508 10.66286 0.078552 -0.189295 0.175096
25.35866 9.35830 9.71543 -0.019790 -0.027583 0.004364
24.03261 10.24443 8.71504 -0.020539 -0.026631 0.003789
24.09645 10.45118 10.58512 -0.022716 -0.024499 0.008534
3.10752 11.32336 10.25351 -0.063376 -0.029592 0.066037
4.46774 11.85150 11.30910 -0.056648 0.063651 0.044281
4.56987 12.05953 9.54329 -0.031630 0.061676 -0.056245
5.95527 8.07228 10.82694 0.021899 -0.060060 0.020926
7.92617 9.46486 9.98107 -0.233200 -0.045039 -0.048065
4.72934 10.07415 10.24640 -0.025819 0.628774 0.053590
-----------------------------------------------------------------------------------
total drift: 0.008379 0.003287 -0.012354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.6582938703 eV
energy without entropy= -110.6699240152 energy(sigma->0) = -110.66217059
d Force = 0.3974636E-01[ 0.326E-01, 0.469E-01] d Energy = 0.3975929E-01-0.129E-04
d Force = 0.4364250E+01[ 0.438E+01, 0.434E+01] d Ewald = 0.4364231E+01 0.188E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.039759 1 .order -0.039746 -0.046896 -0.032596
(g-gl).g = 0.285E+00 g.g = 0.277E+00 gl.gl = 0.221E+00
g(Force) = 0.277E+00 g(Stress)= 0.000E+00 ortho =-0.589E-04
gamma = 1.28709
trial = 0.16923
opt step = 0.55499 (harmonic = 0.55499) maximal distance =0.04156319
next E = -110.695433 (d E = -0.07690)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1464703E-01 (-0.1119508E+01)
number of electron 53.9999980 magnetization 1.9999996
augmentation part 2.3893248 magnetization 0.2040671
free energy = -0.110672932519E+03 energy without entropy= -0.110684533403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1034058E-01 (-0.2254493E-01)
number of electron 53.9999980 magnetization 1.9999996
augmentation part 2.3807224 magnetization 0.2031710
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
0.7574
free energy = -0.110683273097E+03 energy without entropy= -0.110695131379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7527799E-02 (-0.1024741E-02)
number of electron 53.9999981 magnetization 1.9999996
augmentation part 2.3849626 magnetization 0.2038381
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8827
1.1043 0.6612
free energy = -0.110690800896E+03 energy without entropy= -0.110702397098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5963872E-03 (-0.5402300E-03)
number of electron 53.9999981 magnetization 1.9999996
augmentation part 2.3857181 magnetization 0.2041932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.9332 0.8689 0.6407
free energy = -0.110691397283E+03 energy without entropy= -0.110702995736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1536967E-02 (-0.1244615E-03)
number of electron 53.9999980 magnetization 1.9999996
augmentation part 2.3842065 magnetization 0.2031442
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0372
2.1311 0.8148 0.6014 0.6014
free energy = -0.110692934251E+03 energy without entropy= -0.110704722606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6590466E-03 (-0.5159329E-04)
number of electron 53.9999981 magnetization 1.9999996
augmentation part 2.3855795 magnetization 0.2035451
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0382
2.2352 0.9060 0.9060 0.5720 0.5720
free energy = -0.110693593297E+03 energy without entropy= -0.110705206385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6619444E-03 (-0.8947359E-05)
number of electron 53.9999981 magnetization 1.9999997
augmentation part 2.3851880 magnetization 0.2036815
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
2.2966 1.0124 1.0124 0.6113 0.6113 0.6362
free energy = -0.110694255242E+03 energy without entropy= -0.110705862264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3470074E-03 (-0.4034798E-05)
number of electron 53.9999981 magnetization 1.9999997
augmentation part 2.3848612 magnetization 0.2036225
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
2.4073 1.2196 1.2196 0.6104 0.6104 0.7584 0.6261
free energy = -0.110694602249E+03 energy without entropy= -0.110706227974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2943228E-03 (-0.8185869E-06)
number of electron 53.9999981 magnetization 1.9999997
augmentation part 2.3849944 magnetization 0.2036414
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
2.4797 1.6046 1.0690 0.9288 0.6012 0.6012 0.7192 0.6161
free energy = -0.110694896572E+03 energy without entropy= -0.110706518400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2346120E-03 (-0.4224275E-06)
number of electron 53.9999981 magnetization 1.9999997
augmentation part 2.3849719 magnetization 0.2036216
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0994
2.5585 1.7676 1.2459 0.9148 0.9148 0.5932 0.5932 0.7002 0.6070
free energy = -0.110695131184E+03 energy without entropy= -0.110706756274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1790298E-03 (-0.2550111E-06)
number of electron 53.9999981 magnetization 1.9999997
augmentation part 2.3849660 magnetization 0.2036384
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1053
2.5825 1.9697 1.2144 1.0992 0.8596 0.8596 0.5917 0.5917 0.6749 0.6102
free energy = -0.110695310214E+03 energy without entropy= -0.110706933350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1548352E-03 (-0.2572009E-06)
number of electron 53.9999981 magnetization 1.9999997
augmentation part 2.3849818 magnetization 0.2036530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
2.7735 2.3754 1.3635 1.3635 0.8514 0.8514 0.8800 0.5895 0.5895 0.6624
0.6161
free energy = -0.110695465049E+03 energy without entropy= -0.110707086693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1817869E-03 (-0.3899093E-06)
number of electron 53.9999981 magnetization 1.9999998
augmentation part 2.3849571 magnetization 0.2036413
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
3.5589 2.4847 1.6809 1.1959 0.8372 0.8372 0.9252 0.9252 0.5875 0.5875
0.6475 0.6222
free energy = -0.110695646836E+03 energy without entropy= -0.110707270749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9909328E-04 (-0.2810597E-06)
number of electron 53.9999981 magnetization 1.9999998
augmentation part 2.3849621 magnetization 0.2036450
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
4.6574 2.5611 1.6818 1.5062 1.0924 1.0924 0.8249 0.8249 0.5876 0.5876
0.7093 0.6275 0.6275
free energy = -0.110695745929E+03 energy without entropy= -0.110707369477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5379353E-04 (-0.1344830E-06)
number of electron 53.9999981 magnetization 1.9999998
augmentation part 2.3849674 magnetization 0.2036472
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
5.4503 2.6088 1.8924 1.6731 1.1207 1.0170 1.0170 0.8295 0.8295 0.5876
0.5876 0.6844 0.6265 0.6265
free energy = -0.110695799723E+03 energy without entropy= -0.110707423188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3753270E-04 (-0.9039058E-07)
number of electron 53.9999981 magnetization 1.9999998
augmentation part 2.3849670 magnetization 0.2036467
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
6.2279 2.6965 2.2968 1.5281 1.5281 1.0844 1.0844 0.8254 0.8254 0.5877
0.5877 0.8074 0.6641 0.6220 0.6220
free energy = -0.110695837255E+03 energy without entropy= -0.110707460792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2289882E-04 (-0.5248435E-07)
number of electron 53.9999981 magnetization 1.9999998
augmentation part 2.3849637 magnetization 0.2036457
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
6.8497 2.9345 2.4111 1.8875 1.5330 1.0729 1.0729 1.0774 0.8278 0.8278
0.5877 0.5877 0.7553 0.6545 0.6220 0.6220
free energy = -0.110695860154E+03 energy without entropy= -0.110707483817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1431477E-04 (-0.3074684E-07)
number of electron 53.9999981 magnetization 1.9999998
augmentation part 2.3849640 magnetization 0.2036466
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
7.4601 3.5115 2.5215 2.1059 1.6586 1.1813 1.1175 1.1175 0.8245 0.8245
0.9305 0.5877 0.5877 0.7280 0.6513 0.6212 0.6212
free energy = -0.110695874469E+03 energy without entropy= -0.110707498015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8346319E-05 (-0.1622950E-07)
number of electron 53.9999981 magnetization 1.9999998
augmentation part 2.3849640 magnetization 0.2036466
free energy = -0.110695882815E+03 energy without entropy= -0.110707506395E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4878 2 -59.3406 3 -59.0932 4 -59.4314 5 -58.4713
6 -60.0112 7 -42.7681 8 -42.3943 9 -42.4578 10 -41.9202
11 -41.7496 12 -41.7430 13 -42.0354 14 -42.0326 15 -42.0497
16 -42.4323 17 -42.3315 18 -42.4337 19 -80.5055 20 -79.7889
21 -81.0149
E-fermi : -5.2075 XC(G=0): -0.2765 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8270 1.00000
2 -24.9032 1.00000
3 -23.3926 1.00000
4 -19.2046 1.00000
5 -17.4030 1.00000
6 -16.7724 1.00000
7 -16.6964 1.00000
8 -14.8291 1.00000
9 -13.1026 1.00000
10 -11.9143 1.00000
11 -11.6869 1.00000
12 -11.4032 1.00000
13 -11.2620 1.00000
14 -10.7725 1.00000
15 -10.6407 1.00000
16 -10.3523 1.00000
17 -10.1176 1.00000
18 -10.1062 1.00000
19 -9.4580 1.00000
20 -8.2928 1.00000
21 -8.0845 1.00000
22 -7.7338 1.00000
23 -7.5221 1.00000
24 -7.2647 1.00000
25 -6.9991 1.00000
26 -6.6481 1.00000
27 -5.3812 1.00552
28 -5.3711 0.99448
29 -1.6341 -0.00000
30 -1.5182 -0.00000
31 -1.2298 -0.00000
32 -0.5418 -0.00000
33 -0.4131 -0.00000
34 -0.2224 -0.00000
35 0.0099 -0.00000
36 0.0613 -0.00000
37 0.1842 0.00000
38 0.2426 0.00000
39 0.2907 0.00000
40 0.3186 0.00000
41 0.3545 0.00000
42 0.3772 0.00000
43 0.3980 0.00000
44 0.4906 0.00000
45 0.5094 0.00000
46 0.5261 0.00000
47 0.5504 0.00000
48 0.5767 0.00000
49 0.6053 0.00000
50 0.6135 0.00000
51 0.6516 0.00000
52 0.6766 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7678 1.00000
2 -24.8716 1.00000
3 -22.6148 1.00000
4 -19.0067 1.00000
5 -17.3758 1.00000
6 -16.6829 1.00000
7 -15.8072 1.00000
8 -14.6105 1.00000
9 -13.0601 1.00000
10 -11.8531 1.00000
11 -11.5510 1.00000
12 -11.3524 1.00000
13 -11.1461 1.00000
14 -10.6413 1.00000
15 -10.5941 1.00000
16 -10.3337 1.00000
17 -9.8735 1.00000
18 -9.8624 1.00000
19 -9.1315 1.00000
20 -8.0306 1.00000
21 -7.7856 1.00000
22 -7.4585 1.00000
23 -7.3078 1.00000
24 -7.1921 1.00000
25 -6.8367 1.00000
26 -6.5155 1.00000
27 -4.2310 -0.00000
28 -2.7162 -0.00000
29 -1.4860 -0.00000
30 -1.3497 -0.00000
31 -1.1276 -0.00000
32 -0.4949 -0.00000
33 -0.2520 -0.00000
34 -0.1423 -0.00000
35 0.0433 -0.00000
36 0.0819 -0.00000
37 0.2006 0.00000
38 0.2687 0.00000
39 0.3016 0.00000
40 0.3583 0.00000
41 0.3886 0.00000
42 0.4264 0.00000
43 0.4672 0.00000
44 0.5046 0.00000
45 0.5395 0.00000
46 0.5569 0.00000
47 0.5944 0.00000
48 0.6055 0.00000
49 0.6180 0.00000
50 0.6216 0.00000
51 0.6399 0.00000
52 0.6890 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.001 -0.004 -0.017 0.003 -0.007 -0.032
27.510 38.398 0.002 -0.005 -0.024 0.004 -0.010 -0.044
0.001 0.002 4.360 0.003 0.000 8.135 0.005 0.001
-0.004 -0.005 0.003 4.366 0.001 0.005 8.146 0.002
-0.017 -0.024 0.000 0.001 4.361 0.001 0.002 8.137
0.003 0.004 8.135 0.005 0.001 15.188 0.009 0.001
-0.007 -0.010 0.005 8.146 0.002 0.009 15.207 0.004
-0.032 -0.044 0.001 0.002 8.137 0.001 0.004 15.191
pseudopotential strength for first ion, spin component: 2
19.714 27.513 0.000 -0.003 -0.016 0.001 -0.006 -0.029
27.513 38.401 0.000 -0.005 -0.022 0.001 -0.009 -0.041
0.000 0.000 4.360 0.003 0.001 8.134 0.006 0.001
-0.003 -0.005 0.003 4.366 0.001 0.006 8.146 0.001
-0.016 -0.022 0.001 0.001 4.364 0.001 0.001 8.141
0.001 0.001 8.134 0.006 0.001 15.186 0.011 0.002
-0.006 -0.009 0.006 8.146 0.001 0.011 15.209 0.002
-0.029 -0.041 0.001 0.001 8.141 0.002 0.002 15.199
total augmentation occupancy for first ion, spin component: 1
10.983 -5.693 -0.729 0.273 0.587 0.313 -0.116 -0.262
-5.693 3.179 0.492 -0.175 -0.250 -0.201 0.070 0.133
-0.729 0.492 5.015 -1.332 -0.210 -1.544 0.479 0.079
0.273 -0.175 -1.332 2.509 -0.882 0.480 -0.646 0.321
0.587 -0.250 -0.210 -0.882 7.613 0.078 0.320 -2.565
0.313 -0.201 -1.544 0.480 0.078 0.500 -0.171 -0.030
-0.116 0.070 0.479 -0.646 0.320 -0.171 0.179 -0.118
-0.262 0.133 0.079 0.321 -2.565 -0.030 -0.118 0.902
total augmentation occupancy for first ion, spin component: 2
0.078 -0.059 0.048 -0.029 0.032 -0.022 0.014 -0.015
-0.059 0.042 -0.024 0.016 -0.036 0.014 -0.009 0.012
0.048 -0.024 0.045 -0.032 0.000 -0.016 0.008 -0.004
-0.029 0.016 -0.032 0.001 -0.006 0.008 -0.005 0.005
0.032 -0.036 0.000 -0.006 0.026 -0.004 0.005 -0.021
-0.022 0.014 -0.016 0.008 -0.004 0.006 -0.003 0.002
0.014 -0.009 0.008 -0.005 0.005 -0.003 0.003 -0.002
-0.015 0.012 -0.004 0.005 -0.021 0.002 -0.002 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1304.32285 2055.37832 380.85034 54.75166 -593.13329 -357.05227
Hartree 1833.81488 2566.12151 1252.74387 62.27047 -470.61550 -293.15076
E(xc) -214.35341 -214.00914 -214.64325 -0.13041 -0.16712 0.15434
Local -3699.40352 -5181.73504 -2208.83528 -123.53511 1061.49296 652.68050
n-local -83.55188 -87.72758 -97.63900 -1.32745 -3.85036 -3.98713
augment 13.38531 13.55747 15.75708 0.59341 0.70354 0.60364
Kinetic 843.38759 844.52266 868.81243 7.81613 4.12360 0.28838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4540298 -2.9476550 -2.0096686 0.4387066 -1.4461674 -0.4633049
in kB -0.1941345 -0.3935555 -0.2683205 0.0585738 -0.1930847 -0.0618580
external PRESSURE = -0.2853368 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.438E+02 0.899E+01 0.265E+02 0.508E+02 -.977E+01 -.254E+02 -.749E+01 0.638E+00 -.443E+00 -.381E-04 -.308E-04 0.198E-04
-.499E+02 -.288E+02 0.114E+03 0.499E+02 0.274E+02 -.113E+03 -.740E-03 0.158E+01 -.180E+01 -.193E-04 -.248E-04 0.287E-04
-.105E+03 -.182E+03 -.130E+01 0.106E+03 0.183E+03 0.148E+01 -.130E+01 -.876E+00 -.542E+00 -.170E-04 0.502E-05 0.235E-04
0.145E+03 0.135E+03 -.114E+03 -.151E+03 -.136E+03 0.117E+03 0.587E+01 0.135E+01 -.275E+01 -.281E-04 0.152E-04 0.941E-05
0.158E+02 -.153E-01 0.994E+00 -.158E+02 0.817E-02 -.102E+01 0.530E-01 -.293E-01 -.257E-01 -.442E-04 -.653E-04 0.138E-04
0.146E+03 -.170E+03 -.215E+02 -.148E+03 0.176E+03 0.219E+02 0.266E+01 -.650E+01 -.120E+00 0.317E-04 -.710E-04 0.302E-04
0.212E+02 -.823E+01 0.800E+02 -.240E+02 0.799E+01 -.850E+02 0.312E+01 0.430E+00 0.457E+01 -.618E-05 -.952E-05 -.331E-05
-.227E+01 -.708E+02 0.336E+02 0.121E+01 0.754E+02 -.365E+02 0.117E+01 -.458E+01 0.291E+01 -.353E-05 0.346E-05 0.668E-06
-.486E+02 -.358E+02 -.494E+02 0.521E+02 0.365E+02 0.546E+02 -.323E+01 -.854E+00 -.487E+01 -.475E-05 -.258E-05 0.246E-05
0.148E+02 0.738E+02 -.435E+02 -.146E+02 -.795E+02 0.465E+02 -.583E-01 0.520E+01 -.277E+01 0.157E-05 0.168E-04 -.649E-05
0.350E+02 -.198E+02 -.702E+02 -.362E+02 0.236E+02 0.737E+02 0.131E+01 -.405E+01 -.352E+01 0.326E-05 -.898E-05 -.970E-05
0.707E+02 0.305E+02 0.317E+02 -.750E+02 -.306E+02 -.356E+02 0.406E+01 -.176E+00 0.399E+01 0.126E-04 0.443E-05 0.104E-04
-.344E+02 0.305E+02 -.167E+01 0.389E+02 -.339E+02 0.189E+01 -.455E+01 0.348E+01 -.226E+00 -.185E-04 -.110E-04 0.367E-05
0.245E+02 -.104E+02 0.443E+02 -.270E+02 0.116E+02 -.493E+02 0.245E+01 -.119E+01 0.506E+01 -.770E-05 -.167E-04 0.862E-05
0.218E+02 -.200E+02 -.420E+02 -.240E+02 0.223E+02 0.468E+02 0.212E+01 -.230E+01 -.485E+01 -.692E-05 -.177E-04 -.159E-05
0.854E+02 -.163E+02 0.402E+01 -.914E+02 0.158E+02 -.445E+01 0.578E+01 0.498E+00 0.451E+00 0.235E-04 -.147E-04 0.789E-05
0.856E+01 -.518E+02 -.650E+02 -.734E+01 0.541E+02 0.698E+02 -.129E+01 -.238E+01 -.485E+01 0.322E-05 -.147E-04 -.328E-05
0.128E+02 -.638E+02 0.456E+02 -.108E+02 0.675E+02 -.499E+02 -.193E+01 -.352E+01 0.415E+01 0.122E-05 -.118E-04 0.130E-04
-.133E+03 0.245E+03 -.291E+02 0.161E+03 -.268E+03 0.265E+02 -.280E+02 0.235E+02 0.236E+01 -.659E-04 0.332E-05 0.154E-04
-.320E+03 0.828E+02 0.244E+02 0.354E+03 -.841E+02 -.285E+02 -.339E+02 0.115E+01 0.407E+01 -.350E-04 -.581E-04 0.576E-05
0.173E+03 0.330E+02 0.328E+02 -.188E+03 -.594E+02 -.318E+02 0.152E+02 0.272E+02 -.826E+00 -.568E-04 -.629E-04 0.208E-04
-----------------------------------------------------------------------------------------------
0.379E+02 -.385E+02 0.157E-01 0.853E-13 -.355E-13 -.782E-13 -.379E+02 0.385E+02 -.266E-01 -.275E-03 -.372E-03 0.190E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33138 9.54805 10.16736 -0.428281 -0.143869 0.654894
6.77597 11.23270 9.24612 -0.063301 0.156989 -0.084587
7.28738 12.40204 9.63413 -0.237254 0.046366 -0.364919
4.67221 7.84340 11.44235 -0.258190 0.365281 -0.058639
24.48965 10.01092 9.67337 0.043500 -0.036513 -0.055762
4.19193 11.41041 10.34219 0.177301 -0.462417 0.231420
6.16280 11.15113 8.33991 0.265619 0.193258 -0.408824
7.05667 13.30902 9.05778 0.111332 -0.055506 -0.014360
7.87419 12.55767 10.52915 0.266514 -0.148035 0.294211
4.69010 6.88478 11.94966 0.115310 -0.433888 0.170537
4.42502 8.64932 12.15831 0.049262 -0.267342 0.034424
3.88924 7.86010 10.67486 -0.181012 -0.206634 0.010905
25.35453 9.34916 9.71653 -0.063748 0.046629 -0.000150
24.02576 10.23706 8.71414 0.022295 -0.011591 0.054250
24.08993 10.44394 10.58736 -0.001542 -0.001202 -0.000891
3.10930 11.31357 10.25924 -0.301434 -0.029785 0.020103
4.45268 11.87405 11.31123 -0.061171 -0.101610 -0.111834
4.55709 12.06460 9.54877 0.037419 0.129096 -0.217741
5.94504 8.06650 10.83527 0.331790 0.298576 -0.166563
7.91366 9.47287 9.98232 0.259670 -0.113772 -0.086474
4.73329 10.07783 10.25093 -0.084078 0.775970 0.100000
-----------------------------------------------------------------------------------
total drift: 0.002665 -0.001025 -0.010651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.6958828151 eV
energy without entropy= -110.7075063946 energy(sigma->0) = -110.69975734
d Force = 0.3750423E-01[ 0.705E-03, 0.743E-01] d Energy = 0.3758894E-01-0.847E-04
d Force = 0.1009969E+02[ 0.102E+02, 0.999E+01] d Ewald = 0.1009964E+02 0.576E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2842890E-01 (-0.2109927E+00)
number of electron 53.9999997 magnetization 1.9999998
augmentation part 2.3854384 magnetization 0.2023042
free energy = -0.110724303366E+03 energy without entropy= -0.110736275502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1562052E-02 (-0.4772206E-02)
number of electron 53.9999997 magnetization 1.9999999
augmentation part 2.3872393 magnetization 0.2030706
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
0.6441
free energy = -0.110725865418E+03 energy without entropy= -0.110737466921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1374850E-02 (-0.2413655E-03)
number of electron 53.9999997 magnetization 1.9999999
augmentation part 2.3856718 magnetization 0.2033315
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
1.2351 0.6671
free energy = -0.110727240268E+03 energy without entropy= -0.110738874424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2588368E-03 (-0.9093829E-04)
number of electron 53.9999997 magnetization 1.9999999
augmentation part 2.3858285 magnetization 0.2028037
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0342
1.5578 0.7724 0.7724
free energy = -0.110727499105E+03 energy without entropy= -0.110739259762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4486536E-03 (-0.5277907E-04)
number of electron 53.9999998 magnetization 1.9999999
augmentation part 2.3871513 magnetization 0.2032323
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0569
2.2173 0.8448 0.5828 0.5828
free energy = -0.110727947759E+03 energy without entropy= -0.110739552168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1492969E-03 (-0.1520121E-04)
number of electron 53.9999997 magnetization 2.0000000
augmentation part 2.3863675 magnetization 0.2030743
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0275
2.2879 0.8654 0.7524 0.6159 0.6159
free energy = -0.110728097056E+03 energy without entropy= -0.110739743328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1363207E-03 (-0.2390818E-05)
number of electron 53.9999997 magnetization 2.0000000
augmentation part 2.3861058 magnetization 0.2030261
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
2.3238 1.0056 1.0056 0.5956 0.5956 0.6329
free energy = -0.110728233376E+03 energy without entropy= -0.110739897478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1188103E-03 (-0.8528824E-06)
number of electron 53.9999997 magnetization 2.0000000
augmentation part 2.3862215 magnetization 0.2030801
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
2.3929 1.5929 1.1033 0.5742 0.5742 0.6998 0.6298
free energy = -0.110728352187E+03 energy without entropy= -0.110740002057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.9319763E-04 (-0.3349436E-06)
number of electron 53.9999997 magnetization 2.0000000
augmentation part 2.3861955 magnetization 0.2030622
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
2.3963 1.9907 0.8679 0.8679 0.8601 0.5698 0.5698 0.6026
free energy = -0.110728445384E+03 energy without entropy= -0.110740098921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5881890E-04 (-0.2186434E-06)
number of electron 53.9999997 magnetization 2.0000000
augmentation part 2.3861720 magnetization 0.2030510
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
2.5700 1.9734 1.0056 1.0056 0.5736 0.5736 0.8447 0.6830 0.6246
free energy = -0.110728504203E+03 energy without entropy= -0.110740158944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4315054E-04 (-0.9521042E-07)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.3861918 magnetization 0.2030559
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
2.6997 2.0149 1.2373 1.2373 0.8222 0.8222 0.5702 0.5702 0.6844 0.6112
free energy = -0.110728547354E+03 energy without entropy= -0.110740200556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.5369238E-04 (-0.1230269E-06)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.3861923 magnetization 0.2030489
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
2.8263 2.0524 1.3662 1.3662 0.8858 0.8858 0.9327 0.5699 0.5699 0.6166
0.6844
free energy = -0.110728601046E+03 energy without entropy= -0.110740255360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4699882E-04 (-0.1247209E-06)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.3861911 magnetization 0.2030488
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
3.8274 2.4546 1.6973 1.2092 1.1627 0.8401 0.8401 0.5698 0.5698 0.8111
0.6271 0.6569
free energy = -0.110728648045E+03 energy without entropy= -0.110740301791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 14) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2994952E-04 (-0.8964414E-07)
number of electron 53.9999997 magnetization 2.0000001
augmentation part 2.3861917 magnetization 0.2030519
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
4.5397 2.5155 1.6065 1.3696 0.9844 0.9844 0.8628 0.8628 0.5699 0.5699
0.8149 0.6311 0.6484
free energy = -0.110728677994E+03 energy without entropy= -0.110740330942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1385121E-04 (-0.3968576E-07)
number of electron 53.9999997 magnetization 2.0000002
augmentation part 2.3861924 magnetization 0.2030512
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
5.6519 2.5384 1.7402 1.7402 1.0809 1.0809 1.0878 0.8422 0.8422 0.5699
0.5699 0.6853 0.6286 0.6286
free energy = -0.110728691846E+03 energy without entropy= -0.110740344787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 16) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1296735E-04 (-0.3420982E-07)
number of electron 53.9999997 magnetization 2.0000002
augmentation part 2.3861918 magnetization 0.2030502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
6.2834 2.5638 2.0877 1.4968 1.4968 0.9686 0.9686 0.8418 0.8418 0.9349
0.5700 0.5700 0.6712 0.6274 0.6274
free energy = -0.110728704813E+03 energy without entropy= -0.110740357838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7239957E-05 (-0.1638520E-07)
number of electron 53.9999997 magnetization 2.0000002
augmentation part 2.3861918 magnetization 0.2030502
free energy = -0.110728712053E+03 energy without entropy= -0.110740364958E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5101 2 -59.3399 3 -59.0902 4 -59.4617 5 -58.4503
6 -60.0158 7 -42.7481 8 -42.4209 9 -42.4184 10 -41.9222
11 -41.8447 12 -41.8248 13 -42.0214 14 -42.0151 15 -42.0206
16 -42.3957 17 -42.3137 18 -42.3624 19 -80.5331 20 -79.7837
21 -81.0624
E-fermi : -5.1888 XC(G=0): -0.2762 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8978 1.00000
2 -24.9434 1.00000
3 -23.3699 1.00000
4 -19.1831 1.00000
5 -17.3989 1.00000
6 -16.7521 1.00000
7 -16.7488 1.00000
8 -14.8003 1.00000
9 -13.1533 1.00000
10 -11.9403 1.00000
11 -11.6817 1.00000
12 -11.4284 1.00000
13 -11.2783 1.00000
14 -10.7470 1.00000
15 -10.6775 1.00000
16 -10.3674 1.00000
17 -10.0930 1.00000
18 -10.0909 1.00000
19 -9.4554 1.00000
20 -8.2879 1.00000
21 -8.0775 1.00000
22 -7.7329 1.00000
23 -7.5366 1.00000
24 -7.2816 1.00000
25 -7.0103 1.00000
26 -6.6846 1.00000
27 -5.3649 1.00790
28 -5.3504 0.99210
29 -1.6467 -0.00000
30 -1.5115 -0.00000
31 -1.2503 -0.00000
32 -0.5444 -0.00000
33 -0.4058 -0.00000
34 -0.2376 -0.00000
35 0.0149 -0.00000
36 0.0520 -0.00000
37 0.1836 0.00000
38 0.2453 0.00000
39 0.2888 0.00000
40 0.3204 0.00000
41 0.3571 0.00000
42 0.3791 0.00000
43 0.4000 0.00000
44 0.4821 0.00000
45 0.5111 0.00000
46 0.5348 0.00000
47 0.5424 0.00000
48 0.5729 0.00000
49 0.6156 0.00000
50 0.6223 0.00000
51 0.6486 0.00000
52 0.6704 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8368 1.00000
2 -24.9154 1.00000
3 -22.5938 1.00000
4 -18.9856 1.00000
5 -17.3711 1.00000
6 -16.7358 1.00000
7 -15.7859 1.00000
8 -14.5827 1.00000
9 -13.1111 1.00000
10 -11.8821 1.00000
11 -11.5539 1.00000
12 -11.3786 1.00000
13 -11.1570 1.00000
14 -10.6790 1.00000
15 -10.5593 1.00000
16 -10.3481 1.00000
17 -9.8487 1.00000
18 -9.8466 1.00000
19 -9.1358 1.00000
20 -8.0305 1.00000
21 -7.7969 1.00000
22 -7.4826 1.00000
23 -7.2952 1.00000
24 -7.1998 1.00000
25 -6.8503 1.00000
26 -6.5405 1.00000
27 -4.2140 -0.00000
28 -2.6970 -0.00000
29 -1.4940 -0.00000
30 -1.3454 -0.00000
31 -1.1445 -0.00000
32 -0.5000 -0.00000
33 -0.2582 -0.00000
34 -0.1444 -0.00000
35 0.0435 -0.00000
36 0.0751 -0.00000
37 0.1973 0.00000
38 0.2687 0.00000
39 0.2936 0.00000
40 0.3604 0.00000
41 0.3948 0.00000
42 0.4271 0.00000
43 0.4611 0.00000
44 0.4991 0.00000
45 0.5339 0.00000
46 0.5641 0.00000
47 0.5905 0.00000
48 0.6036 0.00000
49 0.6244 0.00000
50 0.6290 0.00000
51 0.6482 0.00000
52 0.6775 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.714 27.513 0.001 -0.003 -0.017 0.003 -0.006 -0.033
27.513 38.402 0.002 -0.005 -0.024 0.004 -0.009 -0.046
0.001 0.002 4.360 0.003 0.000 8.135 0.005 0.001
-0.003 -0.005 0.003 4.366 0.001 0.005 8.146 0.002
-0.017 -0.024 0.000 0.001 4.361 0.001 0.002 8.137
0.003 0.004 8.135 0.005 0.001 15.188 0.009 0.001
-0.006 -0.009 0.005 8.146 0.002 0.009 15.207 0.004
-0.033 -0.046 0.001 0.002 8.137 0.001 0.004 15.191
pseudopotential strength for first ion, spin component: 2
19.716 27.515 0.000 -0.003 -0.016 0.001 -0.005 -0.030
27.515 38.405 0.001 -0.004 -0.022 0.001 -0.007 -0.042
0.000 0.001 4.360 0.003 0.001 8.134 0.006 0.001
-0.003 -0.004 0.003 4.366 0.001 0.006 8.146 0.001
-0.016 -0.022 0.001 0.001 4.363 0.001 0.001 8.141
0.001 0.001 8.134 0.006 0.001 15.187 0.011 0.002
-0.005 -0.007 0.006 8.146 0.001 0.011 15.209 0.003
-0.030 -0.042 0.001 0.001 8.141 0.002 0.003 15.199
total augmentation occupancy for first ion, spin component: 1
10.948 -5.674 -0.760 0.294 0.513 0.325 -0.123 -0.233
-5.674 3.169 0.508 -0.188 -0.204 -0.207 0.074 0.115
-0.760 0.508 5.020 -1.335 -0.225 -1.548 0.480 0.085
0.294 -0.188 -1.335 2.508 -0.884 0.481 -0.645 0.321
0.513 -0.204 -0.225 -0.884 7.565 0.085 0.320 -2.548
0.325 -0.207 -1.548 0.481 0.085 0.502 -0.172 -0.032
-0.123 0.074 0.480 -0.645 0.320 -0.172 0.179 -0.118
-0.233 0.115 0.085 0.321 -2.548 -0.032 -0.118 0.895
total augmentation occupancy for first ion, spin component: 2
0.076 -0.057 0.046 -0.029 0.031 -0.022 0.014 -0.015
-0.057 0.042 -0.023 0.016 -0.036 0.014 -0.009 0.012
0.046 -0.023 0.043 -0.032 -0.000 -0.015 0.008 -0.003
-0.029 0.016 -0.032 0.002 -0.006 0.008 -0.005 0.005
0.031 -0.036 -0.000 -0.006 0.025 -0.004 0.005 -0.020
-0.022 0.014 -0.015 0.008 -0.004 0.006 -0.003 0.002
0.014 -0.009 0.008 -0.005 0.005 -0.003 0.003 -0.002
-0.015 0.012 -0.003 0.005 -0.020 0.002 -0.002 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1299.56654 2053.85106 383.11171 51.82532 -592.54241 -358.63333
Hartree 1831.37485 2562.96481 1253.90400 61.95552 -470.95780 -294.81199
E(xc) -214.34025 -213.98789 -214.62365 -0.13913 -0.16113 0.15416
Local -3692.49728 -5176.75174 -2212.19818 -120.91213 1061.42317 656.00262
n-local -83.65362 -87.87618 -97.62720 -1.32485 -3.89932 -4.01774
augment 13.40109 13.58126 15.75921 0.60877 0.70821 0.60495
Kinetic 843.38426 844.46083 868.54043 8.11400 4.16807 0.39977
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8202767 -2.8137011 -2.1895373 0.1274843 -1.2612094 -0.3015535
in kB -0.2430338 -0.3756707 -0.2923356 0.0170210 -0.1683901 -0.0402618
external PRESSURE = -0.3036800 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.440E+02 0.855E+01 0.262E+02 0.510E+02 -.946E+01 -.252E+02 -.725E+01 0.872E+00 -.531E+00 0.107E-03 0.630E-04 -.368E-04
-.495E+02 -.279E+02 0.115E+03 0.493E+02 0.265E+02 -.113E+03 0.130E+00 0.169E+01 -.175E+01 0.564E-05 0.506E-04 0.264E-04
-.106E+03 -.181E+03 -.173E+01 0.107E+03 0.182E+03 0.197E+01 -.129E+01 -.877E+00 -.440E+00 -.214E-04 -.662E-06 0.266E-04
0.144E+03 0.134E+03 -.114E+03 -.150E+03 -.135E+03 0.116E+03 0.593E+01 0.124E+01 -.274E+01 0.407E-05 -.873E-04 0.336E-04
0.147E+02 -.156E+01 0.116E+01 -.146E+02 0.166E+01 -.119E+01 -.629E-01 -.149E+00 0.101E-01 -.627E-04 -.723E-04 0.757E-05
0.147E+03 -.172E+03 -.217E+02 -.150E+03 0.178E+03 0.219E+02 0.269E+01 -.645E+01 -.181E+00 0.154E-04 0.175E-03 0.492E-06
0.208E+02 -.859E+01 0.801E+02 -.237E+02 0.838E+01 -.851E+02 0.308E+01 0.357E+00 0.462E+01 -.148E-05 0.493E-05 0.921E-05
-.215E+01 -.711E+02 0.333E+02 0.105E+01 0.758E+02 -.363E+02 0.120E+01 -.465E+01 0.292E+01 -.296E-05 -.223E-04 0.149E-04
-.483E+02 -.357E+02 -.494E+02 0.516E+02 0.364E+02 0.544E+02 -.318E+01 -.855E+00 -.483E+01 -.187E-04 -.794E-05 -.132E-04
0.145E+02 0.737E+02 -.432E+02 -.143E+02 -.792E+02 0.460E+02 -.784E-01 0.516E+01 -.272E+01 -.167E-04 -.106E-03 0.567E-04
0.351E+02 -.197E+02 -.702E+02 -.364E+02 0.237E+02 0.740E+02 0.134E+01 -.409E+01 -.362E+01 -.254E-04 0.337E-04 0.705E-04
0.706E+02 0.306E+02 0.319E+02 -.750E+02 -.307E+02 -.361E+02 0.410E+01 -.140E+00 0.406E+01 -.646E-04 -.340E-04 -.402E-04
-.341E+02 0.309E+02 -.176E+01 0.385E+02 -.344E+02 0.199E+01 -.450E+01 0.355E+01 -.238E+00 -.372E-04 -.426E-05 0.267E-05
0.249E+02 -.993E+01 0.442E+02 -.274E+02 0.111E+02 -.492E+02 0.250E+01 -.113E+01 0.505E+01 -.506E-05 -.284E-04 0.350E-04
0.222E+02 -.195E+02 -.420E+02 -.243E+02 0.217E+02 0.468E+02 0.216E+01 -.223E+01 -.484E+01 -.716E-05 -.355E-04 -.283E-04
0.854E+02 -.162E+02 0.402E+01 -.913E+02 0.157E+02 -.444E+01 0.574E+01 0.491E+00 0.449E+00 0.246E-04 0.154E-04 0.459E-05
0.880E+01 -.522E+02 -.648E+02 -.760E+01 0.545E+02 0.695E+02 -.125E+01 -.245E+01 -.482E+01 0.506E-05 0.830E-05 -.102E-04
0.130E+02 -.638E+02 0.454E+02 -.111E+02 0.674E+02 -.496E+02 -.187E+01 -.349E+01 0.408E+01 0.993E-05 0.189E-05 0.115E-04
-.131E+03 0.244E+03 -.294E+02 0.159E+03 -.268E+03 0.271E+02 -.279E+02 0.237E+02 0.228E+01 0.320E-03 0.469E-04 -.142E-03
-.319E+03 0.828E+02 0.243E+02 0.353E+03 -.841E+02 -.285E+02 -.338E+02 0.117E+01 0.417E+01 -.425E-04 0.816E-04 -.127E-04
0.171E+03 0.346E+02 0.317E+02 -.186E+03 -.615E+02 -.310E+02 0.149E+02 0.274E+02 -.601E+00 0.125E-03 0.323E-03 -.657E-04
-----------------------------------------------------------------------------------------------
0.374E+02 -.390E+02 -.330E+00 0.284E-13 0.711E-13 0.639E-13 -.374E+02 0.391E+02 0.316E+00 0.311E-03 0.406E-03 -.493E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32640 9.54837 10.17082 -0.229514 -0.037117 0.519188
6.77930 11.23262 9.23536 -0.008933 0.245344 -0.007941
7.29279 12.40190 9.62984 -0.200666 -0.122066 -0.200832
4.66787 7.84060 11.44662 -0.013443 0.125243 -0.085791
24.49691 10.01960 9.67166 -0.006721 -0.039889 -0.015361
4.19144 11.40664 10.34505 0.045444 -0.076900 0.103760
6.17558 11.16457 8.32210 0.242172 0.142542 -0.385771
7.06054 13.30829 9.06110 0.093429 0.046746 -0.100488
7.87807 12.55909 10.53049 0.188294 -0.192523 0.185565
4.68973 6.87724 11.95234 0.126420 -0.328828 0.111472
4.41943 8.63696 12.16353 0.029924 -0.116038 0.123432
3.89087 7.85187 10.67962 -0.282767 -0.184305 -0.086042
25.35218 9.34619 9.71695 -0.045960 0.048401 -0.003009
24.02338 10.23408 8.71444 0.032111 -0.003631 0.051743
24.08740 10.44114 10.58821 0.022488 -0.008993 -0.037510
3.10641 11.30944 10.26168 -0.237659 -0.018519 0.022347
4.44615 11.88153 11.31073 -0.046122 -0.127713 -0.094516
4.55260 12.06809 9.54830 -0.011857 0.035802 -0.114218
5.94503 8.06782 10.83651 0.162108 0.255154 -0.070277
7.91192 9.47461 9.98178 0.129115 -0.095056 -0.058752
4.73381 10.08847 10.25386 0.012137 0.452346 0.143001
-----------------------------------------------------------------------------------
total drift: -0.005251 0.010649 -0.014440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.7287120530 eV
energy without entropy= -110.7403649579 energy(sigma->0) = -110.73259635
d Force = 0.3283211E-01[ 0.256E-01, 0.401E-01] d Energy = 0.3282924E-01 0.287E-05
d Force = 0.4022144E+01[ 0.403E+01, 0.401E+01] d Ewald = 0.4022192E+01-0.483E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.032829 1 .order -0.032832 -0.040074 -0.025590
(g-gl).g = 0.167E+00 g.g = 0.162E+00 gl.gl = 0.277E+00
g(Force) = 0.162E+00 g(Stress)= 0.000E+00 ortho = 0.183E-02
gamma = 0.60383
trial = 0.24638
opt step = 0.68166 (harmonic = 0.68166) maximal distance =0.03718055
next E = -110.751320 (d E = -0.05544)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8351770E-02 (-0.6583514E+00)
number of electron 54.0000022 magnetization 2.0000002
augmentation part 2.3869312 magnetization 0.2007004
free energy = -0.110737056583E+03 energy without entropy= -0.110749606132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6751670E-02 (-0.1494855E-01)
number of electron 54.0000022 magnetization 2.0000003
augmentation part 2.3898003 magnetization 0.2014830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
0.7052
free energy = -0.110743808254E+03 energy without entropy= -0.110755480952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3245162E-02 (-0.6862585E-03)
number of electron 54.0000022 magnetization 2.0000004
augmentation part 2.3877638 magnetization 0.2022784
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
1.3449 0.7332
free energy = -0.110747053415E+03 energy without entropy= -0.110758731234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4482427E-03 (-0.2927541E-03)
number of electron 54.0000022 magnetization 2.0000004
augmentation part 2.3875238 magnetization 0.2014536
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
1.5648 0.7188 0.7188
free energy = -0.110747501658E+03 energy without entropy= -0.110759560524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1462928E-02 (-0.1426665E-03)
number of electron 54.0000022 magnetization 2.0000004
augmentation part 2.3895755 magnetization 0.2018738
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0763
2.2126 0.8678 0.6124 0.6124
free energy = -0.110748964586E+03 energy without entropy= -0.110760636716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5154667E-03 (-0.2994491E-04)
number of electron 54.0000022 magnetization 2.0000005
augmentation part 2.3886627 magnetization 0.2018780
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
2.2894 0.9191 0.6715 0.6715 0.7072
free energy = -0.110749480053E+03 energy without entropy= -0.110761191390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2699634E-03 (-0.7689698E-05)
number of electron 54.0000022 magnetization 2.0000005
augmentation part 2.3880984 magnetization 0.2017724
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0317
2.3227 1.0188 1.0188 0.6052 0.6052 0.6196
free energy = -0.110749750016E+03 energy without entropy= -0.110761528866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2579167E-03 (-0.2217392E-05)
number of electron 54.0000022 magnetization 2.0000006
augmentation part 2.3883516 magnetization 0.2018524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
2.4211 1.6909 1.0982 0.5872 0.5872 0.7093 0.6220
free energy = -0.110750007933E+03 energy without entropy= -0.110761745085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2365868E-03 (-0.8421740E-06)
number of electron 54.0000022 magnetization 2.0000006
augmentation part 2.3883437 magnetization 0.2018389
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.4408 2.0298 0.8668 0.8668 0.8553 0.5812 0.5812 0.6034
free energy = -0.110750244520E+03 energy without entropy= -0.110761984985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1298172E-03 (-0.5762745E-06)
number of electron 54.0000022 magnetization 2.0000006
augmentation part 2.3882888 magnetization 0.2018155
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
2.6081 1.9937 1.0399 1.0399 0.8614 0.5836 0.5836 0.6768 0.6185
free energy = -0.110750374337E+03 energy without entropy= -0.110762120802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1054086E-03 (-0.2277720E-06)
number of electron 54.0000022 magnetization 2.0000007
augmentation part 2.3883156 magnetization 0.2018251
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
2.7392 2.0701 1.2728 1.2728 0.8306 0.8306 0.5769 0.5769 0.6803 0.6127
free energy = -0.110750479746E+03 energy without entropy= -0.110762221308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1380775E-03 (-0.4079881E-06)
number of electron 54.0000022 magnetization 2.0000007
augmentation part 2.3883232 magnetization 0.2018179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
2.9314 2.1388 1.5233 1.2728 0.8602 0.8602 0.8535 0.5777 0.5777 0.6782
0.6190
free energy = -0.110750617823E+03 energy without entropy= -0.110762361170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9166863E-04 (-0.3327953E-06)
number of electron 54.0000022 magnetization 2.0000008
augmentation part 2.3883169 magnetization 0.2018152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
4.1152 2.4798 1.8222 1.1965 1.1965 0.8351 0.8351 0.5779 0.5779 0.7721
0.6381 0.6381
free energy = -0.110750709492E+03 energy without entropy= -0.110762452354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6693628E-04 (-0.2459557E-06)
number of electron 54.0000022 magnetization 2.0000008
augmentation part 2.3883183 magnetization 0.2018224
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
4.8361 2.5468 1.7157 1.3796 0.9399 0.9399 0.8311 0.8311 0.5779 0.5779
0.8042 0.6379 0.6379
free energy = -0.110750776428E+03 energy without entropy= -0.110762516176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2668026E-04 (-0.9672058E-07)
number of electron 54.0000022 magnetization 2.0000008
augmentation part 2.3883170 magnetization 0.2018204
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
5.8221 2.5568 1.7118 1.7118 1.1217 1.1217 1.0592 0.8190 0.8190 0.5779
0.5779 0.6749 0.6243 0.6243
free energy = -0.110750803108E+03 energy without entropy= -0.110762543189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 16) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2728936E-04 (-0.7803618E-07)
number of electron 54.0000022 magnetization 2.0000009
augmentation part 2.3883186 magnetization 0.2018184
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
6.3985 2.5651 2.1363 1.7540 1.3149 0.9758 0.8993 0.8993 0.8529 0.8529
0.5780 0.5780 0.6727 0.6247 0.6247
free energy = -0.110750830398E+03 energy without entropy= -0.110762570611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1626849E-04 (-0.4353704E-07)
number of electron 54.0000022 magnetization 2.0000009
augmentation part 2.3883184 magnetization 0.2018187
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
6.8886 2.7982 2.4760 1.5929 1.5929 1.0883 1.0883 1.1007 0.8243 0.8243
0.5780 0.5780 0.7528 0.6436 0.6298 0.6298
free energy = -0.110750846666E+03 energy without entropy= -0.110762586841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 18) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1210572E-04 (-0.3327577E-07)
number of electron 54.0000022 magnetization 2.0000009
augmentation part 2.3883185 magnetization 0.2018193
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
7.2936 3.3250 2.5075 1.7475 1.4354 1.4354 1.0507 1.0507 1.0179 0.8266
0.8266 0.5780 0.5780 0.7253 0.6550 0.6270 0.6270
free energy = -0.110750858772E+03 energy without entropy= -0.110762598836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5816749E-05 (-0.1529686E-07)
number of electron 54.0000022 magnetization 2.0000009
augmentation part 2.3883185 magnetization 0.2018193
free energy = -0.110750864589E+03 energy without entropy= -0.110762604822E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5540 2 -59.3431 3 -59.0882 4 -59.5178 5 -58.4126
6 -60.0273 7 -42.7133 8 -42.4716 9 -42.3526 10 -41.9276
11 -42.0165 12 -41.9716 13 -41.9896 14 -41.9770 15 -41.9622
16 -42.3321 17 -42.2797 18 -42.2385 19 -80.5855 20 -79.7775
21 -81.1521
E-fermi : -5.1588 XC(G=0): -0.2780 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0467 1.00000
2 -25.0052 1.00000
3 -23.3322 1.00000
4 -19.1480 1.00000
5 -17.3974 1.00000
6 -16.8433 1.00000
7 -16.7114 1.00000
8 -14.7535 1.00000
9 -13.2449 1.00000
10 -11.9910 1.00000
11 -11.6794 1.00000
12 -11.4763 1.00000
13 -11.3108 1.00000
14 -10.7594 1.00000
15 -10.6906 1.00000
16 -10.3941 1.00000
17 -10.0568 1.00000
18 -10.0404 1.00000
19 -9.4511 1.00000
20 -8.2885 1.00000
21 -8.0622 1.00000
22 -7.7363 1.00000
23 -7.5639 1.00000
24 -7.3051 1.00000
25 -7.0301 1.00000
26 -6.7456 1.00000
27 -5.3402 1.01253
28 -5.3169 0.98747
29 -1.6734 -0.00000
30 -1.5036 -0.00000
31 -1.2907 -0.00000
32 -0.5562 -0.00000
33 -0.4004 -0.00000
34 -0.2497 -0.00000
35 0.0074 -0.00000
36 0.0435 -0.00000
37 0.1792 0.00000
38 0.2409 0.00000
39 0.2781 0.00000
40 0.3216 0.00000
41 0.3564 0.00000
42 0.3795 0.00000
43 0.3985 0.00000
44 0.4822 0.00000
45 0.5110 0.00000
46 0.5335 0.00000
47 0.5431 0.00000
48 0.5712 0.00000
49 0.6127 0.00000
50 0.6183 0.00000
51 0.6404 0.00000
52 0.6617 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9839 1.00000
2 -24.9823 1.00000
3 -22.5598 1.00000
4 -18.9512 1.00000
5 -17.3685 1.00000
6 -16.8311 1.00000
7 -15.7446 1.00000
8 -14.5379 1.00000
9 -13.2032 1.00000
10 -11.9378 1.00000
11 -11.5680 1.00000
12 -11.4273 1.00000
13 -11.1778 1.00000
14 -10.7524 1.00000
15 -10.5000 1.00000
16 -10.3713 1.00000
17 -9.8114 1.00000
18 -9.7950 1.00000
19 -9.1431 1.00000
20 -8.0420 1.00000
21 -7.8091 1.00000
22 -7.5357 1.00000
23 -7.2721 1.00000
24 -7.2084 1.00000
25 -6.8741 1.00000
26 -6.5807 1.00000
27 -4.1877 -0.00000
28 -2.6637 -0.00000
29 -1.5147 -0.00000
30 -1.3393 -0.00000
31 -1.1789 -0.00000
32 -0.5151 -0.00000
33 -0.2645 -0.00000
34 -0.1441 -0.00000
35 0.0372 -0.00000
36 0.0667 -0.00000
37 0.2034 0.00000
38 0.2623 0.00000
39 0.2947 0.00000
40 0.3576 0.00000
41 0.3933 0.00000
42 0.4252 0.00000
43 0.4624 0.00000
44 0.5036 0.00000
45 0.5313 0.00000
46 0.5589 0.00000
47 0.5854 0.00000
48 0.6008 0.00000
49 0.6243 0.00000
50 0.6319 0.00000
51 0.6449 0.00000
52 0.6769 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.718 27.518 0.002 -0.003 -0.018 0.003 -0.005 -0.034
27.518 38.409 0.002 -0.004 -0.025 0.004 -0.007 -0.048
0.002 0.002 4.360 0.003 0.000 8.136 0.005 0.001
-0.003 -0.004 0.003 4.366 0.001 0.005 8.146 0.002
-0.018 -0.025 0.000 0.001 4.361 0.001 0.002 8.137
0.003 0.004 8.136 0.005 0.001 15.189 0.009 0.001
-0.005 -0.007 0.005 8.146 0.002 0.009 15.208 0.004
-0.034 -0.048 0.001 0.002 8.137 0.001 0.004 15.191
pseudopotential strength for first ion, spin component: 2
19.720 27.521 0.001 -0.002 -0.017 0.001 -0.004 -0.032
27.521 38.413 0.001 -0.003 -0.023 0.001 -0.006 -0.044
0.001 0.001 4.360 0.003 0.001 8.135 0.006 0.001
-0.002 -0.003 0.003 4.366 0.001 0.006 8.147 0.001
-0.017 -0.023 0.001 0.001 4.363 0.001 0.001 8.141
0.001 0.001 8.135 0.006 0.001 15.188 0.012 0.002
-0.004 -0.006 0.006 8.147 0.001 0.012 15.209 0.003
-0.032 -0.044 0.001 0.001 8.141 0.002 0.003 15.199
total augmentation occupancy for first ion, spin component: 1
10.887 -5.640 -0.814 0.330 0.386 0.345 -0.136 -0.184
-5.640 3.151 0.536 -0.210 -0.125 -0.217 0.082 0.085
-0.814 0.536 5.031 -1.339 -0.250 -1.555 0.481 0.095
0.330 -0.210 -1.339 2.507 -0.887 0.482 -0.644 0.322
0.386 -0.125 -0.250 -0.887 7.478 0.095 0.321 -2.515
0.345 -0.217 -1.555 0.482 0.095 0.506 -0.172 -0.036
-0.136 0.082 0.481 -0.644 0.321 -0.172 0.179 -0.118
-0.184 0.085 0.095 0.322 -2.515 -0.036 -0.118 0.882
total augmentation occupancy for first ion, spin component: 2
0.072 -0.055 0.043 -0.028 0.029 -0.021 0.014 -0.014
-0.055 0.040 -0.022 0.015 -0.035 0.013 -0.009 0.012
0.043 -0.022 0.038 -0.031 -0.001 -0.014 0.007 -0.003
-0.028 0.015 -0.031 0.002 -0.006 0.008 -0.005 0.005
0.029 -0.035 -0.001 -0.006 0.023 -0.003 0.005 -0.019
-0.021 0.013 -0.014 0.008 -0.003 0.005 -0.003 0.002
0.014 -0.009 0.007 -0.005 0.005 -0.003 0.003 -0.002
-0.014 0.012 -0.003 0.005 -0.019 0.002 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1291.19649 2051.24080 386.94999 46.62760 -591.48168 -361.48770
Hartree 1827.03175 2557.26977 1255.93465 61.39104 -471.50154 -297.71472
E(xc) -214.31254 -213.94629 -214.58482 -0.15475 -0.15128 0.15330
Local -3680.27524 -5167.85179 -2218.01903 -116.24401 1061.20545 661.86283
n-local -83.80331 -88.09907 -97.58532 -1.32296 -3.97819 -4.06181
augment 13.42814 13.62317 15.76213 0.63668 0.71549 0.60793
Kinetic 843.35279 844.32541 868.07569 8.61459 4.25516 0.61134
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4377640 -2.4938451 -2.5225657 -0.4518079 -0.9365942 -0.0288362
in kB -0.3254775 -0.3329652 -0.3367998 -0.0603230 -0.1250492 -0.0038501
external PRESSURE = -0.3317475 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.444E+02 0.778E+01 0.258E+02 0.513E+02 -.892E+01 -.248E+02 -.683E+01 0.128E+01 -.688E+00 -.489E-04 0.118E-03 -.368E-04
-.487E+02 -.263E+02 0.117E+03 0.484E+02 0.248E+02 -.115E+03 0.359E+00 0.188E+01 -.167E+01 -.176E-04 -.594E-05 0.278E-04
-.107E+03 -.179E+03 -.247E+01 0.108E+03 0.179E+03 0.281E+01 -.128E+01 -.885E+00 -.263E+00 -.331E-04 -.279E-04 0.109E-04
0.141E+03 0.133E+03 -.112E+03 -.147E+03 -.135E+03 0.115E+03 0.604E+01 0.105E+01 -.272E+01 -.434E-04 0.159E-04 0.111E-04
0.128E+02 -.426E+01 0.146E+01 -.126E+02 0.458E+01 -.148E+01 -.273E+00 -.363E+00 0.819E-01 -.745E-04 -.932E-04 0.134E-04
0.149E+03 -.175E+03 -.220E+02 -.152E+03 0.182E+03 0.222E+02 0.273E+01 -.634E+01 -.286E+00 0.121E-03 -.103E-03 -.233E-04
0.203E+02 -.925E+01 0.801E+02 -.230E+02 0.908E+01 -.852E+02 0.298E+01 0.225E+00 0.469E+01 0.515E-05 0.484E-05 0.121E-04
-.195E+01 -.716E+02 0.329E+02 0.761E+00 0.766E+02 -.360E+02 0.125E+01 -.477E+01 0.291E+01 -.317E-05 -.940E-05 0.203E-05
-.477E+02 -.355E+02 -.493E+02 0.509E+02 0.361E+02 0.540E+02 -.309E+01 -.857E+00 -.475E+01 -.110E-04 -.413E-05 -.443E-05
0.140E+02 0.735E+02 -.426E+02 -.137E+02 -.787E+02 0.453E+02 -.113E+00 0.509E+01 -.265E+01 -.783E-05 -.113E-05 0.205E-05
0.353E+02 -.196E+02 -.704E+02 -.368E+02 0.239E+02 0.744E+02 0.141E+01 -.415E+01 -.379E+01 0.659E-05 -.106E-04 -.128E-04
0.703E+02 0.308E+02 0.324E+02 -.750E+02 -.309E+02 -.369E+02 0.417E+01 -.739E-01 0.418E+01 0.163E-04 0.503E-06 0.122E-04
-.334E+02 0.318E+02 -.191E+01 0.378E+02 -.354E+02 0.216E+01 -.441E+01 0.365E+01 -.259E+00 0.301E-05 -.334E-04 0.456E-05
0.256E+02 -.910E+01 0.440E+02 -.281E+02 0.101E+02 -.490E+02 0.258E+01 -.102E+01 0.501E+01 -.257E-04 -.167E-04 -.105E-04
0.228E+02 -.186E+02 -.420E+02 -.250E+02 0.207E+02 0.467E+02 0.223E+01 -.210E+01 -.481E+01 -.243E-04 -.142E-04 0.149E-04
0.854E+02 -.161E+02 0.401E+01 -.912E+02 0.156E+02 -.443E+01 0.567E+01 0.479E+00 0.446E+00 0.197E-04 -.781E-05 -.903E-06
0.923E+01 -.530E+02 -.643E+02 -.807E+01 0.554E+02 0.690E+02 -.118E+01 -.255E+01 -.475E+01 0.181E-04 -.196E-05 -.146E-05
0.134E+02 -.638E+02 0.451E+02 -.117E+02 0.671E+02 -.490E+02 -.177E+01 -.343E+01 0.396E+01 0.241E-04 -.530E-05 -.350E-05
-.129E+03 0.243E+03 -.300E+02 0.157E+03 -.267E+03 0.280E+02 -.277E+02 0.239E+02 0.213E+01 -.115E-03 0.831E-04 0.456E-05
-.317E+03 0.828E+02 0.240E+02 0.351E+03 -.841E+02 -.284E+02 -.336E+02 0.121E+01 0.434E+01 -.783E-04 0.110E-03 -.358E-04
0.167E+03 0.374E+02 0.299E+02 -.181E+03 -.653E+02 -.295E+02 0.142E+02 0.277E+02 -.202E+00 0.847E-04 -.146E-04 -.591E-04
-----------------------------------------------------------------------------------------------
0.366E+02 -.400E+02 -.917E+00 0.568E-13 0.000E+00 -.711E-14 -.366E+02 0.400E+02 0.903E+00 -.184E-03 -.177E-04 -.729E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31760 9.54894 10.17692 0.128851 0.136358 0.289402
6.78518 11.23248 9.21636 0.075950 0.398595 0.109551
7.30236 12.40165 9.62227 -0.135390 -0.423274 0.079808
4.66020 7.83564 11.45415 0.419203 -0.299223 -0.137256
24.50972 10.03493 9.66863 -0.099006 -0.045895 0.063063
4.19057 11.39999 10.35011 -0.225189 0.659640 -0.102161
6.19817 11.18832 8.29061 0.210304 0.056086 -0.333331
7.06739 13.30701 9.06697 0.058264 0.233692 -0.252931
7.88492 12.56159 10.53286 0.055720 -0.269509 -0.002648
4.68906 6.86391 11.95709 0.143254 -0.145355 0.010535
4.40957 8.61511 12.17274 -0.010087 0.158460 0.292669
3.89376 7.83733 10.68803 -0.467148 -0.146750 -0.264406
25.34803 9.34094 9.71770 -0.026467 0.060089 -0.008876
24.01918 10.22882 8.71497 0.054703 0.008679 0.059066
24.08292 10.43618 10.58972 0.070852 -0.024300 -0.113515
3.10129 11.30214 10.26601 -0.130438 0.002486 0.025341
4.43461 11.89476 11.30984 -0.022124 -0.176983 -0.070747
4.54467 12.07425 9.54747 -0.092959 -0.122111 0.058496
5.94503 8.07015 10.83869 -0.129496 0.177636 0.096483
7.90885 9.47768 9.98082 -0.097867 -0.060274 -0.010428
4.73473 10.10726 10.25904 0.219068 -0.178046 0.211886
-----------------------------------------------------------------------------------
total drift: -0.006228 0.011954 -0.014286
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.7508645886 eV
energy without entropy= -110.7626048220 energy(sigma->0) = -110.75477800
d Force = 0.2201335E-01[-0.118E-02, 0.452E-01] d Energy = 0.2215254E-01-0.139E-03
d Force = 0.7141581E+01[ 0.716E+01, 0.712E+01] d Ewald = 0.7141908E+01-0.328E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2484956E-01 (-0.2771320E+00)
number of electron 54.0000027 magnetization 2.0000009
augmentation part 2.3892685 magnetization 0.1998449
free energy = -0.110775708333E+03 energy without entropy= -0.110788165272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1163050E-02 (-0.5678002E-02)
number of electron 54.0000027 magnetization 2.0000009
augmentation part 2.3897245 magnetization 0.2000669
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
0.7196
free energy = -0.110776871382E+03 energy without entropy= -0.110788711452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9193788E-03 (-0.2691546E-03)
number of electron 54.0000027 magnetization 2.0000010
augmentation part 2.3888705 magnetization 0.2007229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1202
0.7765 1.4638
free energy = -0.110777790761E+03 energy without entropy= -0.110789531609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3020151E-04 (-0.2001703E-03)
number of electron 54.0000027 magnetization 2.0000010
augmentation part 2.3886058 magnetization 0.2001223
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
1.7497 0.6203 0.6203
free energy = -0.110777820963E+03 energy without entropy= -0.110789968755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1018552E-02 (-0.6254064E-04)
number of electron 54.0000027 magnetization 2.0000010
augmentation part 2.3897245 magnetization 0.2003418
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
2.2527 0.7247 0.6861 0.6861
free energy = -0.110778839515E+03 energy without entropy= -0.110790706238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3345457E-03 (-0.9886717E-05)
number of electron 54.0000027 magnetization 2.0000010
augmentation part 2.3894296 magnetization 0.2005263
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
2.2898 0.9237 0.6830 0.6830 0.6921
free energy = -0.110779174060E+03 energy without entropy= -0.110790980269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1476418E-03 (-0.2704185E-05)
number of electron 54.0000027 magnetization 2.0000010
augmentation part 2.3891059 magnetization 0.2004564
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
2.3204 1.1468 0.9928 0.6320 0.6320 0.6122
free energy = -0.110779321702E+03 energy without entropy= -0.110791178320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1441526E-03 (-0.6846994E-06)
number of electron 54.0000027 magnetization 2.0000010
augmentation part 2.3892736 magnetization 0.2004969
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0921
2.4560 1.4105 1.1931 0.6268 0.6268 0.7189 0.6127
free energy = -0.110779465855E+03 energy without entropy= -0.110791293122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.8926489E-04 (-0.2108690E-06)
number of electron 54.0000027 magnetization 2.0000010
augmentation part 2.3892853 magnetization 0.2004796
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0904
2.5098 1.6389 1.1634 0.6249 0.6249 0.7789 0.7789 0.6035
free energy = -0.110779555120E+03 energy without entropy= -0.110791387409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5160112E-04 (-0.9410749E-07)
number of electron 54.0000027 magnetization 2.0000011
augmentation part 2.3892528 magnetization 0.2004716
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
2.5719 1.7004 1.3208 0.8565 0.8565 0.6166 0.6166 0.6977 0.6058
free energy = -0.110779606721E+03 energy without entropy= -0.110791444068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5038832E-04 (-0.5226330E-07)
number of electron 54.0000027 magnetization 2.0000011
augmentation part 2.3892565 magnetization 0.2004838
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.6273 1.9039 1.1861 1.1861 0.7846 0.7846 0.6038 0.6038 0.6901 0.6089
free energy = -0.110779657109E+03 energy without entropy= -0.110791489590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4825993E-04 (-0.6199753E-07)
number of electron 54.0000027 magnetization 2.0000011
augmentation part 2.3892565 magnetization 0.2004853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
2.8146 2.2804 1.4266 1.4266 0.8168 0.8168 0.8940 0.6089 0.6089 0.6656
0.6147
free energy = -0.110779705369E+03 energy without entropy= -0.110791537682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5947003E-04 (-0.1103631E-06)
number of electron 54.0000027 magnetization 2.0000011
augmentation part 2.3892527 magnetization 0.2004878
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
3.5129 2.4745 1.5728 1.5728 0.8193 0.8193 0.9092 0.9092 0.6092 0.6092
0.6171 0.6535
free energy = -0.110779764839E+03 energy without entropy= -0.110791596470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3573869E-04 (-0.7323423E-07)
number of electron 54.0000027 magnetization 2.0000011
augmentation part 2.3892549 magnetization 0.2004906
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
4.7053 2.5424 1.7203 1.7203 1.0345 1.0345 0.8001 0.8001 0.6084 0.6084
0.7366 0.6370 0.6231
free energy = -0.110779800578E+03 energy without entropy= -0.110791630972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1685577E-04 (-0.2998404E-07)
number of electron 54.0000027 magnetization 2.0000011
augmentation part 2.3892556 magnetization 0.2004909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
5.5760 2.5700 1.9548 1.7870 1.0664 1.0337 1.0337 0.8052 0.8052 0.6088
0.6088 0.6862 0.6260 0.6260
free energy = -0.110779817433E+03 energy without entropy= -0.110791647756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1055372E-04 (-0.1908971E-07)
number of electron 54.0000027 magnetization 2.0000011
augmentation part 2.3892546 magnetization 0.2004903
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
6.2431 2.5846 2.4008 1.5531 1.5531 1.0642 1.0642 0.8063 0.8063 0.6087
0.6087 0.8273 0.6634 0.6244 0.6244
free energy = -0.110779827987E+03 energy without entropy= -0.110791658482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6919040E-05 (-0.1158279E-07)
number of electron 54.0000027 magnetization 2.0000011
augmentation part 2.3892546 magnetization 0.2004903
free energy = -0.110779834906E+03 energy without entropy= -0.110791665316E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5669 2 -59.3406 3 -59.0855 4 -59.5552 5 -58.3794
6 -60.0431 7 -42.6594 8 -42.4163 9 -42.3192 10 -41.9249
11 -41.9835 12 -41.9277 13 -41.9621 14 -41.9520 15 -41.9471
16 -42.3356 17 -42.3336 18 -42.2813 19 -80.6165 20 -79.7683
21 -81.1766
E-fermi : -5.1376 XC(G=0): -0.2770 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0680 1.00000
2 -25.0437 1.00000
3 -23.3169 1.00000
4 -19.1870 1.00000
5 -17.4371 1.00000
6 -16.8410 1.00000
7 -16.6908 1.00000
8 -14.6765 1.00000
9 -13.2666 1.00000
10 -12.0194 1.00000
11 -11.6798 1.00000
12 -11.5026 1.00000
13 -11.3221 1.00000
14 -10.7629 1.00000
15 -10.6961 1.00000
16 -10.4103 1.00000
17 -10.0272 1.00000
18 -10.0189 1.00000
19 -9.4240 1.00000
20 -8.2920 1.00000
21 -8.0585 1.00000
22 -7.7636 1.00000
23 -7.5546 1.00000
24 -7.3274 1.00000
25 -7.0630 1.00000
26 -6.7626 1.00000
27 -5.3232 1.01591
28 -5.2931 0.98409
29 -1.6772 -0.00000
30 -1.4460 -0.00000
31 -1.2963 -0.00000
32 -0.5679 -0.00000
33 -0.3941 -0.00000
34 -0.2606 -0.00000
35 -0.0046 -0.00000
36 0.0389 -0.00000
37 0.1838 -0.00000
38 0.2448 0.00000
39 0.2838 0.00000
40 0.3246 0.00000
41 0.3595 0.00000
42 0.3834 0.00000
43 0.3973 0.00000
44 0.4785 0.00000
45 0.5064 0.00000
46 0.5326 0.00000
47 0.5424 0.00000
48 0.5717 0.00000
49 0.6145 0.00000
50 0.6230 0.00000
51 0.6510 0.00000
52 0.6740 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0064 1.00000
2 -25.0211 1.00000
3 -22.5517 1.00000
4 -18.9911 1.00000
5 -17.4091 1.00000
6 -16.8289 1.00000
7 -15.7241 1.00000
8 -14.4608 1.00000
9 -13.2248 1.00000
10 -11.9676 1.00000
11 -11.5752 1.00000
12 -11.4534 1.00000
13 -11.1828 1.00000
14 -10.7581 1.00000
15 -10.5004 1.00000
16 -10.3836 1.00000
17 -9.7805 1.00000
18 -9.7722 1.00000
19 -9.1262 1.00000
20 -8.0543 1.00000
21 -7.8153 1.00000
22 -7.5504 1.00000
23 -7.2812 1.00000
24 -7.2149 1.00000
25 -6.9019 1.00000
26 -6.5995 1.00000
27 -4.1694 -0.00000
28 -2.6403 -0.00000
29 -1.5297 -0.00000
30 -1.2893 -0.00000
31 -1.1676 -0.00000
32 -0.5305 -0.00000
33 -0.2731 -0.00000
34 -0.1383 -0.00000
35 0.0274 -0.00000
36 0.0592 -0.00000
37 0.1920 0.00000
38 0.2622 0.00000
39 0.2946 0.00000
40 0.3605 0.00000
41 0.3869 0.00000
42 0.4300 0.00000
43 0.4625 0.00000
44 0.4974 0.00000
45 0.5333 0.00000
46 0.5638 0.00000
47 0.5915 0.00000
48 0.6025 0.00000
49 0.6147 0.00000
50 0.6317 0.00000
51 0.6396 0.00000
52 0.6784 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.719 27.520 0.002 -0.002 -0.018 0.003 -0.004 -0.034
27.520 38.412 0.003 -0.003 -0.026 0.005 -0.005 -0.048
0.002 0.003 4.361 0.003 0.000 8.136 0.005 0.001
-0.002 -0.003 0.003 4.366 0.001 0.005 8.146 0.002
-0.018 -0.026 0.000 0.001 4.361 0.001 0.002 8.137
0.003 0.005 8.136 0.005 0.001 15.190 0.009 0.001
-0.004 -0.005 0.005 8.146 0.002 0.009 15.208 0.004
-0.034 -0.048 0.001 0.002 8.137 0.001 0.004 15.192
pseudopotential strength for first ion, spin component: 2
19.721 27.523 0.001 -0.001 -0.017 0.002 -0.003 -0.032
27.523 38.416 0.001 -0.002 -0.024 0.002 -0.004 -0.044
0.001 0.001 4.360 0.003 0.001 8.136 0.006 0.001
-0.001 -0.002 0.003 4.366 0.001 0.006 8.147 0.001
-0.017 -0.024 0.001 0.001 4.364 0.001 0.001 8.142
0.002 0.002 8.136 0.006 0.001 15.189 0.012 0.002
-0.003 -0.004 0.006 8.147 0.001 0.012 15.210 0.003
-0.032 -0.044 0.001 0.001 8.142 0.002 0.003 15.200
total augmentation occupancy for first ion, spin component: 1
10.922 -5.663 -0.868 0.342 0.308 0.366 -0.140 -0.154
-5.663 3.166 0.566 -0.217 -0.077 -0.228 0.085 0.067
-0.868 0.566 5.044 -1.333 -0.274 -1.563 0.480 0.105
0.342 -0.217 -1.333 2.514 -0.902 0.480 -0.646 0.328
0.308 -0.077 -0.274 -0.902 7.498 0.105 0.327 -2.523
0.366 -0.228 -1.563 0.480 0.105 0.510 -0.172 -0.039
-0.140 0.085 0.480 -0.646 0.327 -0.172 0.179 -0.121
-0.154 0.067 0.105 0.328 -2.523 -0.039 -0.121 0.885
total augmentation occupancy for first ion, spin component: 2
0.070 -0.054 0.042 -0.028 0.029 -0.020 0.014 -0.013
-0.054 0.039 -0.022 0.016 -0.034 0.013 -0.009 0.011
0.042 -0.022 0.036 -0.030 -0.001 -0.013 0.007 -0.003
-0.028 0.016 -0.030 0.002 -0.006 0.008 -0.005 0.005
0.029 -0.034 -0.001 -0.006 0.022 -0.003 0.005 -0.019
-0.020 0.013 -0.013 0.008 -0.003 0.005 -0.003 0.002
0.014 -0.009 0.007 -0.005 0.005 -0.003 0.003 -0.002
-0.013 0.011 -0.003 0.005 -0.019 0.002 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1287.32892 2048.69601 389.17025 47.78609 -591.93748 -363.94720
Hartree 1823.87581 2554.82812 1257.06094 61.60925 -472.58834 -299.12620
E(xc) -214.29016 -213.91848 -214.54456 -0.14882 -0.15234 0.15386
Local -3673.37355 -5162.74359 -2221.36675 -117.24811 1062.86714 665.48869
n-local -83.67633 -88.13473 -97.50223 -1.40400 -3.98788 -4.03909
augment 13.42785 13.65004 15.76329 0.63243 0.71513 0.61268
Kinetic 843.08518 844.48605 867.57375 8.59127 4.45865 0.67155
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6781238 -2.1924262 -2.9011630 -0.1819013 -0.6251333 -0.1857026
in kB -0.3575691 -0.2927213 -0.3873481 -0.0242865 -0.0834645 -0.0247940
external PRESSURE = -0.3458795 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.450E+02 0.635E+01 0.246E+02 0.518E+02 -.771E+01 -.238E+02 -.657E+01 0.157E+01 -.755E+00 0.285E-04 0.336E-04 -.327E-04
-.466E+02 -.238E+02 0.118E+03 0.461E+02 0.219E+02 -.117E+03 0.356E+00 0.183E+01 -.168E+01 -.856E-05 -.263E-04 0.195E-04
-.108E+03 -.180E+03 -.353E+01 0.109E+03 0.181E+03 0.397E+01 -.122E+01 -.563E+00 -.186E+00 -.416E-04 -.398E-04 -.450E-05
0.141E+03 0.134E+03 -.112E+03 -.147E+03 -.135E+03 0.114E+03 0.595E+01 0.115E+01 -.273E+01 -.172E-06 -.409E-04 0.312E-04
0.117E+02 -.557E+01 0.169E+01 -.115E+02 0.598E+01 -.173E+01 -.353E+00 -.498E+00 0.840E-01 -.538E-04 -.787E-04 0.130E-04
0.149E+03 -.174E+03 -.212E+02 -.152E+03 0.181E+03 0.213E+02 0.275E+01 -.644E+01 -.258E+00 0.487E-04 -.125E-04 -.200E-04
0.196E+02 -.938E+01 0.801E+02 -.222E+02 0.921E+01 -.849E+02 0.285E+01 0.175E+00 0.467E+01 0.145E-05 -.299E-05 0.126E-04
-.214E+01 -.716E+02 0.324E+02 0.104E+01 0.763E+02 -.354E+02 0.121E+01 -.470E+01 0.282E+01 -.687E-05 -.454E-05 0.385E-05
-.476E+02 -.356E+02 -.491E+02 0.506E+02 0.361E+02 0.537E+02 -.304E+01 -.869E+00 -.468E+01 -.112E-04 -.297E-05 -.373E-05
0.138E+02 0.733E+02 -.423E+02 -.135E+02 -.785E+02 0.449E+02 -.996E-01 0.506E+01 -.263E+01 -.518E-05 -.191E-04 0.178E-04
0.355E+02 -.191E+02 -.701E+02 -.369E+02 0.232E+02 0.740E+02 0.143E+01 -.405E+01 -.376E+01 -.545E-05 -.252E-05 0.215E-04
0.700E+02 0.308E+02 0.322E+02 -.744E+02 -.309E+02 -.364E+02 0.411E+01 -.520E-01 0.408E+01 -.569E-05 -.103E-04 0.875E-06
-.331E+02 0.322E+02 -.195E+01 0.374E+02 -.358E+02 0.221E+01 -.436E+01 0.370E+01 -.264E+00 -.461E-05 -.243E-04 0.368E-05
0.259E+02 -.865E+01 0.440E+02 -.285E+02 0.964E+01 -.489E+02 0.262E+01 -.963E+00 0.501E+01 -.188E-04 -.200E-04 -.152E-05
0.231E+02 -.182E+02 -.421E+02 -.254E+02 0.202E+02 0.468E+02 0.228E+01 -.205E+01 -.483E+01 -.183E-04 -.189E-04 0.785E-05
0.853E+02 -.154E+02 0.396E+01 -.910E+02 0.149E+02 -.437E+01 0.564E+01 0.538E+00 0.432E+00 0.908E-05 0.167E-05 0.265E-05
0.935E+01 -.532E+02 -.643E+02 -.817E+01 0.556E+02 0.692E+02 -.118E+01 -.257E+01 -.481E+01 0.270E-05 0.535E-05 0.571E-05
0.133E+02 -.637E+02 0.454E+02 -.116E+02 0.671E+02 -.494E+02 -.178E+01 -.344E+01 0.401E+01 0.103E-04 0.151E-05 -.447E-05
-.128E+03 0.242E+03 -.300E+02 0.156E+03 -.266E+03 0.279E+02 -.278E+02 0.237E+02 0.231E+01 0.231E-04 0.254E-04 -.267E-04
-.317E+03 0.831E+02 0.246E+02 0.350E+03 -.845E+02 -.292E+02 -.336E+02 0.131E+01 0.458E+01 -.716E-04 0.241E-04 -.263E-04
0.166E+03 0.362E+02 0.282E+02 -.180E+03 -.638E+02 -.277E+02 0.142E+02 0.274E+02 -.258E+00 0.783E-04 0.566E-04 -.581E-04
-----------------------------------------------------------------------------------------------
0.365E+02 -.403E+02 -.118E+01 0.000E+00 0.782E-13 0.249E-13 -.365E+02 0.403E+02 0.117E+01 -.498E-04 -.156E-03 -.377E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31453 9.55147 10.18515 0.265274 0.216002 0.117270
6.78985 11.23882 9.20699 -0.187611 -0.085050 -0.162299
7.30579 12.39470 9.61912 0.094149 0.263022 0.257897
4.66245 7.82793 11.45635 0.173396 -0.215994 -0.122271
24.51562 10.04317 9.66786 -0.094229 -0.093646 0.036098
4.18644 11.40671 10.35143 -0.292024 0.492912 -0.130748
6.21477 11.20311 8.26683 0.263669 0.007124 -0.136273
7.07233 13.31002 9.06634 0.114051 0.066501 -0.158320
7.88983 12.55873 10.53421 -0.041749 -0.315297 -0.121612
4.69098 6.85377 11.96003 0.177578 -0.081947 -0.042944
4.40363 8.60488 12.18284 0.032986 0.057450 0.169546
3.88793 7.82646 10.68870 -0.298307 -0.134413 -0.120564
25.34517 9.33884 9.71799 -0.015161 0.065872 -0.008060
24.01760 10.22587 8.71623 0.053108 0.022198 0.045748
24.08144 10.43289 10.58877 0.057076 0.004874 -0.071050
3.09619 11.29791 10.26895 -0.067789 0.028384 0.019144
4.42749 11.89966 11.30818 -0.003512 -0.106898 0.022908
4.53854 12.07590 9.54792 -0.076516 -0.062903 0.000549
5.94294 8.07438 10.84152 -0.146627 0.070587 0.146237
7.90547 9.47851 9.98008 -0.161025 -0.032427 0.020129
4.73880 10.11540 10.26548 0.153265 -0.166348 0.238615
-----------------------------------------------------------------------------------
total drift: -0.000372 0.001829 -0.018735
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.7798349062 eV
energy without entropy= -110.7916653156 energy(sigma->0) = -110.78377838
d Force = 0.2896709E-01[ 0.197E-01, 0.382E-01] d Energy = 0.2897032E-01-0.323E-05
d Force = 0.4192213E+01[ 0.422E+01, 0.417E+01] d Ewald = 0.4192220E+01-0.699E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.028970 1 .order -0.028967 -0.038246 -0.019688
(g-gl).g = 0.123E+00 g.g = 0.117E+00 gl.gl = 0.162E+00
g(Force) = 0.117E+00 g(Stress)= 0.000E+00 ortho =-0.272E-02
gamma = 0.76412
trial = 0.33344
opt step = 0.68717 (harmonic = 0.68717) maximal distance =0.03421609
next E = -110.790275 (d E = -0.03941)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5844613E-02 (-0.3111486E+00)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3902590 magnetization 0.1984401
free energy = -0.110785672600E+03 energy without entropy= -0.110798337461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1532438E-02 (-0.6356920E-02)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3903622 magnetization 0.1983718
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7646
0.7646
free energy = -0.110787205038E+03 energy without entropy= -0.110799289122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7370716E-03 (-0.2842415E-03)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3899827 magnetization 0.1991923
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
0.8350 1.3618
free energy = -0.110787942109E+03 energy without entropy= -0.110799767169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6662877E-05 (-0.2305444E-03)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3892828 magnetization 0.1987702
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
1.8422 0.6098 0.6098
free energy = -0.110787948772E+03 energy without entropy= -0.110800256334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1126243E-02 (-0.6433706E-04)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3904105 magnetization 0.1987760
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
2.2491 0.7375 0.7375 0.6890
free energy = -0.110789075016E+03 energy without entropy= -0.110801150954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5254174E-03 (-0.1465513E-04)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3903483 magnetization 0.1990074
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0521
2.2915 0.9076 0.6856 0.6856 0.6901
free energy = -0.110789600433E+03 energy without entropy= -0.110801523881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1429537E-03 (-0.2994902E-05)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3900198 magnetization 0.1989389
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
2.3229 1.1593 0.9806 0.6416 0.6416 0.6147
free energy = -0.110789743387E+03 energy without entropy= -0.110801730782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1668101E-03 (-0.6217374E-06)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3901484 magnetization 0.1989599
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.4568 1.4276 1.1755 0.6477 0.6477 0.7230 0.6157
free energy = -0.110789910197E+03 energy without entropy= -0.110801872250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1032298E-03 (-0.2283246E-06)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3901904 magnetization 0.1989558
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
2.5217 1.6661 1.1356 0.6360 0.6360 0.7880 0.7880 0.6033
free energy = -0.110790013427E+03 energy without entropy= -0.110801974204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5708275E-04 (-0.1136302E-06)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3901535 magnetization 0.1989454
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
2.5797 1.7292 1.2824 0.8954 0.8954 0.6296 0.6296 0.6092 0.6878
free energy = -0.110790070509E+03 energy without entropy= -0.110802039270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5966569E-04 (-0.6695290E-07)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3901497 magnetization 0.1989557
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
2.6338 1.9185 1.1915 1.1915 0.7846 0.7846 0.6209 0.6209 0.6873 0.6119
free energy = -0.110790130175E+03 energy without entropy= -0.110802093673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5643170E-04 (-0.7865324E-07)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3901513 magnetization 0.1989595
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
2.9306 2.3626 1.4471 1.4471 0.8092 0.8092 0.8727 0.6219 0.6219 0.6616
0.6174
free energy = -0.110790186607E+03 energy without entropy= -0.110802148742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6635978E-04 (-0.1339216E-06)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3901475 magnetization 0.1989616
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
3.5434 2.4795 1.5615 1.5615 0.8301 0.8301 0.8849 0.8849 0.6230 0.6230
0.6189 0.6496
free energy = -0.110790252967E+03 energy without entropy= -0.110802214455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3593281E-04 (-0.7097107E-07)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3901501 magnetization 0.1989640
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
4.7663 2.5465 1.7441 1.7441 1.0363 1.0363 0.7974 0.7974 0.6218 0.6218
0.7315 0.6276 0.6276
free energy = -0.110790288899E+03 energy without entropy= -0.110802248934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 15) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2096067E-04 (-0.4120160E-07)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3901522 magnetization 0.1989648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
5.6009 2.5728 2.0976 1.6058 1.1833 0.9656 0.9656 0.8021 0.8021 0.6224
0.6224 0.6966 0.6231 0.6231
free energy = -0.110790309860E+03 energy without entropy= -0.110802269548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1058690E-04 (-0.1839126E-07)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3901507 magnetization 0.1989641
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
6.2010 2.6185 2.3556 1.5365 1.5365 1.0866 1.0866 0.8025 0.8025 0.6221
0.6221 0.8130 0.6725 0.6198 0.6198
free energy = -0.110790320447E+03 energy without entropy= -0.110802280432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8233721E-05 (-0.1482354E-07)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3901507 magnetization 0.1989641
free energy = -0.110790328681E+03 energy without entropy= -0.110802288599E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5816 2 -59.3399 3 -59.0852 4 -59.5959 5 -58.3432
6 -60.0613 7 -42.6026 8 -42.3610 9 -42.2871 10 -41.9228
11 -41.9495 12 -41.8833 13 -41.9299 14 -41.9222 15 -41.9279
16 -42.3393 17 -42.3927 18 -42.3286 19 -80.6501 20 -79.7588
21 -81.2036
E-fermi : -5.1150 XC(G=0): -0.2772 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0915 1.00000
2 -25.0846 1.00000
3 -23.3005 1.00000
4 -19.2310 1.00000
5 -17.4805 1.00000
6 -16.8397 1.00000
7 -16.6667 1.00000
8 -14.5971 1.00000
9 -13.2898 1.00000
10 -12.0506 1.00000
11 -11.6828 1.00000
12 -11.5311 1.00000
13 -11.3349 1.00000
14 -10.7674 1.00000
15 -10.7004 1.00000
16 -10.4274 1.00000
17 -9.9933 1.00000
18 -9.9915 1.00000
19 -9.3969 1.00000
20 -8.2966 1.00000
21 -8.0551 1.00000
22 -7.7943 1.00000
23 -7.5437 1.00000
24 -7.3511 1.00000
25 -7.0992 1.00000
26 -6.7804 1.00000
27 -5.3059 1.01972
28 -5.2678 0.98028
29 -1.6887 -0.00000
30 -1.3847 -0.00000
31 -1.2989 -0.00000
32 -0.5794 -0.00000
33 -0.3889 -0.00000
34 -0.2736 -0.00000
35 -0.0155 -0.00000
36 0.0312 -0.00000
37 0.1821 -0.00000
38 0.2436 0.00000
39 0.2812 0.00000
40 0.3239 0.00000
41 0.3602 0.00000
42 0.3851 0.00000
43 0.3965 0.00000
44 0.4773 0.00000
45 0.5050 0.00000
46 0.5313 0.00000
47 0.5411 0.00000
48 0.5712 0.00000
49 0.6131 0.00000
50 0.6219 0.00000
51 0.6496 0.00000
52 0.6724 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0312 1.00000
2 -25.0624 1.00000
3 -22.5435 1.00000
4 -19.0357 1.00000
5 -17.4532 1.00000
6 -16.8276 1.00000
7 -15.7004 1.00000
8 -14.3816 1.00000
9 -13.2478 1.00000
10 -12.0004 1.00000
11 -11.5860 1.00000
12 -11.4812 1.00000
13 -11.1891 1.00000
14 -10.7643 1.00000
15 -10.5017 1.00000
16 -10.3946 1.00000
17 -9.7451 1.00000
18 -9.7432 1.00000
19 -9.1099 1.00000
20 -8.0690 1.00000
21 -7.8237 1.00000
22 -7.5671 1.00000
23 -7.2976 1.00000
24 -7.2148 1.00000
25 -6.9315 1.00000
26 -6.6187 1.00000
27 -4.1504 -0.00000
28 -2.6150 -0.00000
29 -1.5505 -0.00000
30 -1.2439 -0.00000
31 -1.1468 -0.00000
32 -0.5438 -0.00000
33 -0.2849 -0.00000
34 -0.1328 -0.00000
35 0.0190 -0.00000
36 0.0517 -0.00000
37 0.1894 -0.00000
38 0.2598 0.00000
39 0.2945 0.00000
40 0.3581 0.00000
41 0.3850 0.00000
42 0.4310 0.00000
43 0.4622 0.00000
44 0.4969 0.00000
45 0.5323 0.00000
46 0.5629 0.00000
47 0.5915 0.00000
48 0.6017 0.00000
49 0.6139 0.00000
50 0.6319 0.00000
51 0.6385 0.00000
52 0.6771 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.721 27.523 0.002 -0.001 -0.018 0.004 -0.003 -0.035
27.523 38.416 0.003 -0.002 -0.026 0.005 -0.004 -0.048
0.002 0.003 4.361 0.003 0.000 8.137 0.005 0.001
-0.001 -0.002 0.003 4.366 0.001 0.005 8.146 0.002
-0.018 -0.026 0.000 0.001 4.362 0.001 0.002 8.138
0.004 0.005 8.137 0.005 0.001 15.192 0.009 0.001
-0.003 -0.004 0.005 8.146 0.002 0.009 15.209 0.004
-0.035 -0.048 0.001 0.002 8.138 0.001 0.004 15.193
pseudopotential strength for first ion, spin component: 2
19.723 27.525 0.001 -0.001 -0.017 0.002 -0.002 -0.032
27.525 38.419 0.002 -0.001 -0.024 0.003 -0.002 -0.044
0.001 0.002 4.361 0.003 0.001 8.137 0.006 0.001
-0.001 -0.001 0.003 4.367 0.001 0.006 8.147 0.002
-0.017 -0.024 0.001 0.001 4.364 0.001 0.002 8.142
0.002 0.003 8.137 0.006 0.001 15.191 0.012 0.002
-0.002 -0.002 0.006 8.147 0.002 0.012 15.210 0.003
-0.032 -0.044 0.001 0.002 8.142 0.002 0.003 15.201
total augmentation occupancy for first ion, spin component: 1
10.962 -5.689 -0.923 0.357 0.224 0.387 -0.145 -0.121
-5.689 3.183 0.596 -0.225 -0.025 -0.240 0.088 0.048
-0.923 0.596 5.062 -1.326 -0.300 -1.573 0.478 0.115
0.357 -0.225 -1.326 2.521 -0.917 0.479 -0.648 0.334
0.224 -0.025 -0.300 -0.917 7.519 0.115 0.333 -2.530
0.387 -0.240 -1.573 0.479 0.115 0.514 -0.172 -0.043
-0.145 0.088 0.478 -0.648 0.333 -0.172 0.180 -0.123
-0.121 0.048 0.115 0.334 -2.530 -0.043 -0.123 0.888
total augmentation occupancy for first ion, spin component: 2
0.068 -0.053 0.041 -0.028 0.028 -0.020 0.014 -0.013
-0.053 0.039 -0.022 0.016 -0.034 0.013 -0.009 0.011
0.041 -0.022 0.034 -0.029 -0.001 -0.012 0.007 -0.003
-0.028 0.016 -0.029 0.002 -0.006 0.007 -0.005 0.005
0.028 -0.034 -0.001 -0.006 0.021 -0.003 0.005 -0.018
-0.020 0.013 -0.012 0.007 -0.003 0.005 -0.003 0.002
0.014 -0.009 0.007 -0.005 0.005 -0.003 0.003 -0.002
-0.013 0.011 -0.003 0.005 -0.018 0.002 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1283.15163 2046.02209 391.51684 49.05691 -592.39367 -366.51172
Hartree 1820.49038 2552.18531 1258.24760 61.83366 -473.71835 -300.60875
E(xc) -214.26423 -213.88702 -214.49945 -0.14245 -0.15366 0.15430
Local -3665.94460 -5157.27625 -2224.90458 -118.32653 1064.58259 669.28709
n-local -83.54096 -88.14772 -97.38816 -1.49283 -3.99020 -4.01970
augment 13.42756 13.67752 15.76408 0.62749 0.71389 0.61740
Kinetic 842.79808 844.64187 867.04187 8.55710 4.67441 0.74217
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9379966 -1.8400545 -3.2776540 0.1133411 -0.2849793 -0.3392183
in kB -0.3922660 -0.2456745 -0.4376153 0.0151327 -0.0380489 -0.0452907
external PRESSURE = -0.3585186 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.457E+02 0.487E+01 0.235E+02 0.524E+02 -.646E+01 -.227E+02 -.629E+01 0.188E+01 -.818E+00 0.743E-05 0.396E-04 -.316E-04
-.444E+02 -.212E+02 0.120E+03 0.436E+02 0.188E+02 -.118E+03 0.350E+00 0.179E+01 -.170E+01 -.153E-04 -.249E-04 0.179E-04
-.109E+03 -.181E+03 -.469E+01 0.110E+03 0.182E+03 0.525E+01 -.116E+01 -.218E+00 -.969E-01 -.544E-04 -.568E-04 -.161E-04
0.141E+03 0.134E+03 -.111E+03 -.147E+03 -.136E+03 0.114E+03 0.585E+01 0.125E+01 -.273E+01 0.140E-04 -.415E-04 0.283E-04
0.106E+02 -.697E+01 0.193E+01 -.103E+02 0.747E+01 -.201E+01 -.443E+00 -.642E+00 0.833E-01 -.535E-04 -.790E-04 0.131E-04
0.150E+03 -.174E+03 -.203E+02 -.153E+03 0.181E+03 0.204E+02 0.278E+01 -.655E+01 -.229E+00 0.600E-04 -.380E-04 -.197E-04
0.190E+02 -.952E+01 0.800E+02 -.214E+02 0.935E+01 -.845E+02 0.272E+01 0.123E+00 0.465E+01 0.228E-05 -.243E-05 0.179E-04
-.233E+01 -.715E+02 0.319E+02 0.133E+01 0.760E+02 -.347E+02 0.118E+01 -.463E+01 0.273E+01 -.851E-05 -.585E-05 0.280E-05
-.475E+02 -.356E+02 -.490E+02 0.503E+02 0.361E+02 0.533E+02 -.299E+01 -.881E+00 -.461E+01 -.124E-04 -.359E-05 -.370E-05
0.137E+02 0.731E+02 -.421E+02 -.134E+02 -.782E+02 0.446E+02 -.856E-01 0.502E+01 -.262E+01 -.417E-05 -.205E-04 0.190E-04
0.357E+02 -.186E+02 -.698E+02 -.370E+02 0.225E+02 0.736E+02 0.145E+01 -.395E+01 -.372E+01 -.513E-05 -.613E-06 0.230E-04
0.696E+02 0.308E+02 0.320E+02 -.738E+02 -.308E+02 -.359E+02 0.406E+01 -.299E-01 0.398E+01 -.533E-05 -.948E-05 -.214E-06
-.327E+02 0.326E+02 -.200E+01 0.370E+02 -.363E+02 0.226E+01 -.431E+01 0.376E+01 -.269E+00 0.405E-05 -.325E-04 0.434E-05
0.262E+02 -.818E+01 0.439E+02 -.288E+02 0.912E+01 -.489E+02 0.266E+01 -.901E+00 0.499E+01 -.248E-04 -.192E-04 -.111E-04
0.235E+02 -.177E+02 -.422E+02 -.258E+02 0.197E+02 0.470E+02 0.233E+01 -.199E+01 -.485E+01 -.236E-04 -.159E-04 0.174E-04
0.852E+02 -.148E+02 0.391E+01 -.908E+02 0.142E+02 -.431E+01 0.560E+01 0.600E+00 0.418E+00 0.125E-04 0.349E-06 0.349E-05
0.948E+01 -.533E+02 -.644E+02 -.827E+01 0.559E+02 0.694E+02 -.119E+01 -.260E+01 -.488E+01 0.246E-05 0.358E-05 0.539E-05
0.132E+02 -.635E+02 0.457E+02 -.115E+02 0.670E+02 -.499E+02 -.180E+01 -.345E+01 0.407E+01 0.111E-04 -.777E-06 -.377E-05
-.128E+03 0.241E+03 -.300E+02 0.155E+03 -.265E+03 0.277E+02 -.279E+02 0.235E+02 0.250E+01 0.177E-04 0.284E-04 -.207E-04
-.316E+03 0.835E+02 0.252E+02 0.349E+03 -.849E+02 -.300E+02 -.336E+02 0.142E+01 0.484E+01 -.886E-04 0.324E-04 -.305E-04
0.165E+03 0.349E+02 0.263E+02 -.179E+03 -.621E+02 -.258E+02 0.142E+02 0.271E+02 -.317E+00 0.715E-04 0.725E-04 -.548E-04
-----------------------------------------------------------------------------------------------
0.365E+02 -.406E+02 -.145E+01 0.853E-13 -.497E-13 0.355E-14 -.365E+02 0.406E+02 0.144E+01 -.926E-04 -.174E-03 -.395E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31126 9.55414 10.19388 0.403909 0.296480 -0.050403
6.79480 11.24554 9.19706 -0.474019 -0.611203 -0.474675
7.30942 12.38732 9.61578 0.352231 1.008796 0.467431
4.66484 7.81974 11.45869 -0.079431 -0.132535 -0.099790
24.52189 10.05191 9.66706 -0.092353 -0.144731 0.003560
4.18206 11.41384 10.35283 -0.365183 0.311782 -0.161998
6.23239 11.21881 8.24159 0.318136 -0.046231 0.075461
7.07757 13.31321 9.06567 0.170978 -0.105528 -0.064092
7.89504 12.55568 10.53563 -0.141676 -0.364547 -0.244717
4.69301 6.84302 11.96316 0.214521 -0.015682 -0.099536
4.39733 8.59402 12.19356 0.080609 -0.046909 0.039307
3.88175 7.81492 10.68941 -0.123571 -0.121245 0.024154
25.34214 9.33660 9.71830 -0.006245 0.074835 -0.008068
24.01593 10.22275 8.71757 0.054137 0.035143 0.035324
24.07987 10.42940 10.58777 0.044099 0.032845 -0.030356
3.09079 11.29343 10.27206 0.001522 0.056418 0.011970
4.41995 11.90486 11.30642 0.016970 -0.031736 0.124181
4.53203 12.07764 9.54840 -0.058309 -0.000371 -0.063177
5.94073 8.07885 10.84452 -0.166827 -0.046034 0.199072
7.90190 9.47939 9.97931 -0.232114 -0.002677 0.050685
4.74311 10.12404 10.27232 0.082616 -0.146870 0.265667
-----------------------------------------------------------------------------------
total drift: -0.003880 0.002423 -0.010837
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.7903286807 eV
energy without entropy= -110.8022885986 energy(sigma->0) = -110.79431532
d Force = 0.1048598E-01[ 0.860E-04, 0.209E-01] d Energy = 0.1049377E-01-0.779E-05
d Force = 0.4504817E+01[ 0.453E+01, 0.448E+01] d Ewald = 0.4504829E+01-0.121E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1933197E-01 (-0.1912593E+00)
number of electron 54.0000010 magnetization 2.0000011
augmentation part 2.3910518 magnetization 0.1979111
free energy = -0.110809652420E+03 energy without entropy= -0.110821849915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1751492E-02 (-0.4177122E-02)
number of electron 54.0000010 magnetization 2.0000011
augmentation part 2.3884996 magnetization 0.1981047
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7823
0.7823
free energy = -0.110811403912E+03 energy without entropy= -0.110823379667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4955574E-03 (-0.1746466E-03)
number of electron 54.0000010 magnetization 2.0000011
augmentation part 2.3888571 magnetization 0.1986817
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1164
0.8558 1.3770
free energy = -0.110811899469E+03 energy without entropy= -0.110823741621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.3095989E-03 (-0.8245982E-04)
number of electron 54.0000010 magnetization 2.0000011
augmentation part 2.3892995 magnetization 0.1982274
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0089
1.7357 0.7240 0.5669
free energy = -0.110811589870E+03 energy without entropy= -0.110823744185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5529366E-03 (-0.3285442E-04)
number of electron 54.0000010 magnetization 2.0000011
augmentation part 2.3898831 magnetization 0.1981394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
2.2615 0.8015 0.8015 0.6678
free energy = -0.110812142807E+03 energy without entropy= -0.110824194037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2135358E-03 (-0.9204926E-05)
number of electron 54.0000010 magnetization 2.0000011
augmentation part 2.3895851 magnetization 0.1983213
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
2.3280 0.7500 0.7500 0.8702 0.7000
free energy = -0.110812356343E+03 energy without entropy= -0.110824304412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5169199E-04 (-0.1876678E-05)
number of electron 54.0000010 magnetization 2.0000011
augmentation part 2.3893375 magnetization 0.1982858
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
2.3372 1.0212 1.0212 0.6812 0.6812 0.6357
free energy = -0.110812408035E+03 energy without entropy= -0.110824399512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4466833E-04 (-0.4228899E-06)
number of electron 54.0000010 magnetization 2.0000011
augmentation part 2.3893995 magnetization 0.1983068
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
2.4341 1.5353 1.0040 0.7029 0.7029 0.6760 0.6760
free energy = -0.110812452703E+03 energy without entropy= -0.110824423385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3962314E-04 (-0.2144880E-06)
number of electron 54.0000010 magnetization 2.0000011
augmentation part 2.3894172 magnetization 0.1983033
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
2.5108 1.7195 0.6732 0.6732 0.8912 0.8912 0.9128 0.6130
free energy = -0.110812492326E+03 energy without entropy= -0.110824463310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2321487E-04 (-0.7985028E-07)
number of electron 54.0000010 magnetization 2.0000010
augmentation part 2.3893876 magnetization 0.1982942
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
2.5724 1.6295 1.3479 0.8300 0.8300 0.6425 0.6425 0.7816 0.6079
free energy = -0.110812515541E+03 energy without entropy= -0.110824494721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2160981E-04 (-0.2944444E-07)
number of electron 54.0000010 magnetization 2.0000010
augmentation part 2.3893975 magnetization 0.1983021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1118
2.5927 1.6485 1.6485 1.0346 0.8130 0.8130 0.6319 0.6319 0.6885 0.6161
free energy = -0.110812537151E+03 energy without entropy= -0.110824512351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1814777E-04 (-0.2312351E-07)
number of electron 54.0000010 magnetization 2.0000010
augmentation part 2.3894020 magnetization 0.1983035
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
2.6110 1.9432 1.9432 1.0846 1.0846 0.8014 0.8014 0.6321 0.6321 0.6789
0.6163
free energy = -0.110812555298E+03 energy without entropy= -0.110824530326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2640110E-04 (-0.3418730E-07)
number of electron 54.0000010 magnetization 2.0000010
augmentation part 2.3893952 magnetization 0.1983026
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
3.0236 2.4722 1.7135 1.0886 1.0886 1.0509 0.8048 0.8048 0.6304 0.6304
0.6622 0.6202
free energy = -0.110812581700E+03 energy without entropy= -0.110824557806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1578228E-04 (-0.2395824E-07)
number of electron 54.0000010 magnetization 2.0000010
augmentation part 2.3893958 magnetization 0.1983041
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
3.9904 2.5534 1.7405 1.7405 1.1003 1.1003 0.8024 0.8024 0.6298 0.6298
0.7704 0.6255 0.6464
free energy = -0.110812597482E+03 energy without entropy= -0.110824572971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 15) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1232516E-04 (-0.2244874E-07)
number of electron 54.0000010 magnetization 2.0000010
augmentation part 2.3893970 magnetization 0.1983046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
5.1154 2.5836 1.8400 1.8400 1.0744 1.0744 0.9885 0.8044 0.8044 0.6302
0.6302 0.7132 0.6276 0.6397
free energy = -0.110812609807E+03 energy without entropy= -0.110824585221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4448535E-05 (-0.8986515E-08)
number of electron 54.0000010 magnetization 2.0000010
augmentation part 2.3893970 magnetization 0.1983046
free energy = -0.110812614256E+03 energy without entropy= -0.110824589918E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5703 2 -59.3514 3 -59.0954 4 -59.5975 5 -58.3375
6 -60.0642 7 -42.6184 8 -42.3654 9 -42.3404 10 -41.9045
11 -41.8903 12 -41.8351 13 -41.9284 14 -41.9218 15 -41.9315
16 -42.3673 17 -42.4152 18 -42.3747 19 -80.6379 20 -79.7648
21 -81.1876
E-fermi : -5.1187 XC(G=0): -0.2767 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0540 1.00000
2 -25.0706 1.00000
3 -23.3225 1.00000
4 -19.1896 1.00000
5 -17.4986 1.00000
6 -16.8080 1.00000
7 -16.6697 1.00000
8 -14.5993 1.00000
9 -13.2755 1.00000
10 -12.0460 1.00000
11 -11.6653 1.00000
12 -11.5191 1.00000
13 -11.3361 1.00000
14 -10.7489 1.00000
15 -10.6785 1.00000
16 -10.4190 1.00000
17 -9.9919 1.00000
18 -9.9876 1.00000
19 -9.4298 1.00000
20 -8.3030 1.00000
21 -8.0706 1.00000
22 -7.8018 1.00000
23 -7.5213 1.00000
24 -7.3488 1.00000
25 -7.0760 1.00000
26 -6.7731 1.00000
27 -5.3102 1.02013
28 -5.2712 0.97987
29 -1.6980 -0.00000
30 -1.4067 -0.00000
31 -1.2842 -0.00000
32 -0.5820 -0.00000
33 -0.3903 -0.00000
34 -0.2702 -0.00000
35 -0.0144 -0.00000
36 0.0333 -0.00000
37 0.1863 -0.00000
38 0.2423 0.00000
39 0.2837 0.00000
40 0.3229 0.00000
41 0.3553 0.00000
42 0.3829 0.00000
43 0.3983 0.00000
44 0.4861 0.00000
45 0.5069 0.00000
46 0.5290 0.00000
47 0.5438 0.00000
48 0.5715 0.00000
49 0.6126 0.00000
50 0.6188 0.00000
51 0.6409 0.00000
52 0.6778 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9941 1.00000
2 -25.0473 1.00000
3 -22.5712 1.00000
4 -18.9928 1.00000
5 -17.4719 1.00000
6 -16.7958 1.00000
7 -15.7048 1.00000
8 -14.3827 1.00000
9 -13.2334 1.00000
10 -11.9943 1.00000
11 -11.5682 1.00000
12 -11.4705 1.00000
13 -11.1895 1.00000
14 -10.7467 1.00000
15 -10.4934 1.00000
16 -10.3787 1.00000
17 -9.7428 1.00000
18 -9.7387 1.00000
19 -9.1411 1.00000
20 -8.0743 1.00000
21 -7.8395 1.00000
22 -7.5447 1.00000
23 -7.2925 1.00000
24 -7.2148 1.00000
25 -6.9102 1.00000
26 -6.6201 1.00000
27 -4.1578 -0.00000
28 -2.6161 -0.00000
29 -1.5561 -0.00000
30 -1.2143 -0.00000
31 -1.1813 -0.00000
32 -0.5474 -0.00000
33 -0.2828 -0.00000
34 -0.1347 -0.00000
35 0.0193 -0.00000
36 0.0541 -0.00000
37 0.1882 -0.00000
38 0.2619 0.00000
39 0.2982 0.00000
40 0.3574 0.00000
41 0.3832 0.00000
42 0.4271 0.00000
43 0.4653 0.00000
44 0.5032 0.00000
45 0.5316 0.00000
46 0.5610 0.00000
47 0.5936 0.00000
48 0.5997 0.00000
49 0.6101 0.00000
50 0.6234 0.00000
51 0.6371 0.00000
52 0.6838 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.720 27.522 0.002 -0.001 -0.018 0.004 -0.002 -0.034
27.522 38.414 0.003 -0.001 -0.025 0.006 -0.002 -0.047
0.002 0.003 4.361 0.003 0.000 8.137 0.005 0.001
-0.001 -0.001 0.003 4.366 0.001 0.005 8.146 0.002
-0.018 -0.025 0.000 0.001 4.362 0.001 0.002 8.138
0.004 0.006 8.137 0.005 0.001 15.191 0.009 0.001
-0.002 -0.002 0.005 8.146 0.002 0.009 15.208 0.004
-0.034 -0.047 0.001 0.002 8.138 0.001 0.004 15.194
pseudopotential strength for first ion, spin component: 2
19.722 27.524 0.001 -0.000 -0.017 0.003 -0.000 -0.031
27.524 38.418 0.002 -0.000 -0.023 0.004 -0.001 -0.043
0.001 0.002 4.361 0.003 0.001 8.137 0.006 0.001
-0.000 -0.000 0.003 4.366 0.001 0.006 8.147 0.001
-0.017 -0.023 0.001 0.001 4.364 0.001 0.001 8.143
0.003 0.004 8.137 0.006 0.001 15.191 0.012 0.002
-0.000 -0.001 0.006 8.147 0.001 0.012 15.210 0.003
-0.031 -0.043 0.001 0.001 8.143 0.002 0.003 15.202
total augmentation occupancy for first ion, spin component: 1
11.016 -5.722 -0.919 0.329 0.258 0.385 -0.134 -0.134
-5.722 3.201 0.593 -0.210 -0.045 -0.239 0.082 0.056
-0.919 0.593 5.045 -1.312 -0.321 -1.567 0.474 0.123
0.329 -0.210 -1.312 2.532 -0.938 0.474 -0.651 0.342
0.258 -0.045 -0.321 -0.938 7.591 0.123 0.341 -2.558
0.385 -0.239 -1.567 0.474 0.123 0.512 -0.170 -0.046
-0.134 0.082 0.474 -0.651 0.341 -0.170 0.181 -0.126
-0.134 0.056 0.123 0.342 -2.558 -0.046 -0.126 0.898
total augmentation occupancy for first ion, spin component: 2
0.067 -0.052 0.040 -0.029 0.028 -0.019 0.014 -0.013
-0.052 0.038 -0.022 0.017 -0.034 0.012 -0.009 0.011
0.040 -0.022 0.032 -0.029 -0.001 -0.012 0.007 -0.003
-0.029 0.017 -0.029 0.003 -0.006 0.008 -0.005 0.005
0.028 -0.034 -0.001 -0.006 0.021 -0.003 0.005 -0.018
-0.019 0.012 -0.012 0.008 -0.003 0.005 -0.003 0.002
0.014 -0.009 0.007 -0.005 0.005 -0.003 0.003 -0.002
-0.013 0.011 -0.003 0.005 -0.018 0.002 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1281.03612 2039.56963 394.89881 49.21340 -594.64610 -367.76007
Hartree 1817.12088 2549.78859 1259.14466 62.06993 -474.76615 -301.42514
E(xc) -214.23629 -213.85829 -214.45159 -0.13838 -0.16044 0.15450
Local -3660.12764 -5149.34840 -2228.73540 -118.75110 1067.44630 671.25147
n-local -83.33276 -88.17868 -97.35036 -1.56716 -3.96148 -4.04186
augment 13.43554 13.71843 15.76601 0.62361 0.72695 0.61703
Kinetic 842.36933 844.77908 866.49870 8.49871 4.96415 0.78430
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7906608 -2.5854955 -3.2850293 -0.0509777 -0.3967675 -0.4197762
in kB -0.3725945 -0.3452019 -0.4386000 -0.0068063 -0.0529743 -0.0560463
external PRESSURE = -0.3854654 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.453E+02 0.419E+01 0.219E+02 0.520E+02 -.582E+01 -.214E+02 -.647E+01 0.189E+01 -.666E+00 -.826E-05 0.262E-04 0.302E-05
-.439E+02 -.218E+02 0.121E+03 0.431E+02 0.196E+02 -.119E+03 0.543E+00 0.198E+01 -.159E+01 0.337E-05 0.166E-04 -.618E-05
-.108E+03 -.179E+03 -.503E+01 0.109E+03 0.180E+03 0.540E+01 -.130E+01 -.346E+00 -.232E+00 -.196E-05 0.153E-04 -.335E-04
0.141E+03 0.135E+03 -.110E+03 -.147E+03 -.136E+03 0.113E+03 0.579E+01 0.134E+01 -.269E+01 0.552E-04 0.974E-04 0.684E-05
0.100E+02 -.776E+01 0.206E+01 -.964E+01 0.831E+01 -.215E+01 -.491E+00 -.714E+00 0.862E-01 -.444E-04 -.874E-04 0.196E-04
0.150E+03 -.172E+03 -.192E+02 -.153E+03 0.179E+03 0.193E+02 0.286E+01 -.661E+01 -.139E+00 0.448E-04 0.343E-04 -.156E-04
0.185E+02 -.979E+01 0.801E+02 -.209E+02 0.965E+01 -.848E+02 0.267E+01 0.700E-01 0.473E+01 0.109E-05 0.604E-05 0.469E-05
-.234E+01 -.714E+02 0.319E+02 0.134E+01 0.759E+02 -.347E+02 0.118E+01 -.462E+01 0.276E+01 0.184E-05 0.989E-05 -.254E-05
-.476E+02 -.353E+02 -.492E+02 0.505E+02 0.358E+02 0.538E+02 -.304E+01 -.852E+00 -.468E+01 0.121E-04 0.125E-04 0.184E-05
0.135E+02 0.731E+02 -.419E+02 -.131E+02 -.781E+02 0.444E+02 -.924E-01 0.501E+01 -.261E+01 0.177E-04 0.712E-04 -.230E-04
0.357E+02 -.183E+02 -.696E+02 -.371E+02 0.220E+02 0.732E+02 0.144E+01 -.387E+01 -.369E+01 0.316E-04 -.136E-04 -.402E-04
0.694E+02 0.307E+02 0.318E+02 -.734E+02 -.308E+02 -.356E+02 0.402E+01 -.172E-01 0.391E+01 0.598E-04 0.296E-04 0.386E-04
-.325E+02 0.329E+02 -.202E+01 0.368E+02 -.366E+02 0.229E+01 -.429E+01 0.379E+01 -.272E+00 -.166E-04 -.185E-04 0.388E-05
0.264E+02 -.792E+01 0.439E+02 -.291E+02 0.883E+01 -.489E+02 0.269E+01 -.867E+00 0.499E+01 -.120E-04 -.238E-04 0.661E-05
0.237E+02 -.175E+02 -.422E+02 -.260E+02 0.195E+02 0.471E+02 0.236E+01 -.196E+01 -.487E+01 -.116E-04 -.239E-04 0.308E-05
0.852E+02 -.142E+02 0.385E+01 -.908E+02 0.136E+02 -.425E+01 0.562E+01 0.661E+00 0.403E+00 -.923E-05 0.155E-04 -.488E-05
0.945E+01 -.532E+02 -.644E+02 -.824E+01 0.558E+02 0.695E+02 -.121E+01 -.258E+01 -.491E+01 0.125E-04 0.246E-04 0.230E-04
0.131E+02 -.634E+02 0.460E+02 -.113E+02 0.669E+02 -.503E+02 -.183E+01 -.346E+01 0.413E+01 0.146E-04 0.300E-04 -.268E-04
-.127E+03 0.240E+03 -.300E+02 0.155E+03 -.263E+03 0.275E+02 -.279E+02 0.232E+02 0.265E+01 -.166E-03 0.711E-04 0.108E-03
-.316E+03 0.837E+02 0.256E+02 0.349E+03 -.853E+02 -.306E+02 -.337E+02 0.158E+01 0.505E+01 0.503E-04 0.297E-04 -.740E-05
0.164E+03 0.331E+02 0.243E+02 -.178E+03 -.599E+02 -.235E+02 0.142E+02 0.268E+02 -.532E+00 0.154E-03 -.152E-03 0.135E-04
-----------------------------------------------------------------------------------------------
0.370E+02 -.403E+02 -.185E+01 0.568E-13 0.995E-13 0.284E-13 -.370E+02 0.403E+02 0.182E+01 0.188E-03 0.171E-03 0.722E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31235 9.55842 10.19945 0.228103 0.258484 -0.099102
6.79429 11.24510 9.18635 -0.199970 -0.177807 -0.213495
7.31481 12.39058 9.61734 0.061445 0.532911 0.141705
4.66582 7.81305 11.45947 -0.244001 -0.024279 -0.041466
24.52542 10.05670 9.66654 -0.094281 -0.165887 -0.007013
4.17605 11.42129 10.35245 -0.250436 0.060738 -0.081618
6.24707 11.22919 8.22493 0.257435 -0.078360 0.038577
7.08257 13.31453 9.06468 0.189241 -0.085774 -0.043268
7.89744 12.55060 10.53460 -0.081196 -0.331802 -0.122282
4.69617 6.83552 11.96448 0.226206 0.004734 -0.125045
4.39368 8.58619 12.20123 0.103386 -0.140023 -0.064372
3.87650 7.80602 10.69009 -0.015826 -0.112175 0.108089
25.34002 9.33569 9.71845 0.013640 0.067750 -0.006867
24.01523 10.22090 8.71877 0.047522 0.045217 0.015061
24.07916 10.42728 10.58683 0.033289 0.051852 0.001346
3.08710 11.29082 10.27430 -0.026450 0.065127 -0.003383
4.41492 11.90815 11.30624 0.005924 0.018781 0.143506
4.52709 12.07884 9.54821 -0.039225 0.064676 -0.132253
5.93784 8.08154 10.84821 -0.100910 -0.041857 0.162793
7.89753 9.47997 9.97920 -0.090649 0.005935 0.051792
4.74674 10.12874 10.27919 -0.023250 -0.018239 0.277296
-----------------------------------------------------------------------------------
total drift: -0.005994 0.007071 -0.021052
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.8126142555 eV
energy without entropy= -110.8245899176 energy(sigma->0) = -110.81660614
d Force = 0.2232176E-01[ 0.158E-01, 0.288E-01] d Energy = 0.2228557E-01 0.362E-04
d Force = 0.5185899E+01[ 0.521E+01, 0.516E+01] d Ewald = 0.5185906E+01-0.691E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.022286 1 .order -0.022322 -0.028805 -0.015838
(g-gl).g = 0.166E+00 g.g = 0.168E+00 gl.gl = 0.117E+00
g(Force) = 0.168E+00 g(Stress)= 0.000E+00 ortho = 0.243E-03
gamma = 1.41825
trial = 0.17082
opt step = 0.37945 (harmonic = 0.37945) maximal distance =0.03262014
next E = -110.822323 (d E = -0.03199)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5495315E-02 (-0.2848269E+00)
number of electron 54.0000018 magnetization 2.0000010
augmentation part 2.3904109 magnetization 0.1969212
free energy = -0.110818105122E+03 energy without entropy= -0.110830403775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2647903E-02 (-0.6224463E-02)
number of electron 54.0000019 magnetization 2.0000010
augmentation part 2.3873522 magnetization 0.1971386
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7822
0.7822
free energy = -0.110820753025E+03 energy without entropy= -0.110832760654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.7521107E-03 (-0.2626697E-03)
number of electron 54.0000018 magnetization 2.0000010
augmentation part 2.3877681 magnetization 0.1978694
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
0.8655 1.3438
free energy = -0.110821505135E+03 energy without entropy= -0.110833337289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.4094550E-03 (-0.1219033E-03)
number of electron 54.0000018 magnetization 2.0000010
augmentation part 2.3882537 magnetization 0.1973337
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
1.7287 0.7256 0.5670
free energy = -0.110821095680E+03 energy without entropy= -0.110833318463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7698969E-03 (-0.4861308E-04)
number of electron 54.0000018 magnetization 2.0000010
augmentation part 2.3889627 magnetization 0.1972122
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
2.2603 0.8048 0.8048 0.6703
free energy = -0.110821865577E+03 energy without entropy= -0.110833966709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3030407E-03 (-0.1420952E-04)
number of electron 54.0000018 magnetization 2.0000010
augmentation part 2.3886352 magnetization 0.1974384
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
2.3290 0.7455 0.7455 0.8737 0.6994
free energy = -0.110822168618E+03 energy without entropy= -0.110834131807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6870259E-04 (-0.3013036E-05)
number of electron 54.0000018 magnetization 2.0000010
augmentation part 2.3883084 magnetization 0.1973845
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
2.3409 1.0125 1.0125 0.6818 0.6818 0.6344
free energy = -0.110822237320E+03 energy without entropy= -0.110834256263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5997089E-04 (-0.4848175E-06)
number of electron 54.0000018 magnetization 2.0000009
augmentation part 2.3884015 magnetization 0.1974130
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
2.4343 1.5351 1.0020 0.7067 0.7067 0.6729 0.6729
free energy = -0.110822297291E+03 energy without entropy= -0.110834289910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5663668E-04 (-0.3019619E-06)
number of electron 54.0000018 magnetization 2.0000009
augmentation part 2.3884292 magnetization 0.1974116
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1115
2.5183 1.7481 0.6742 0.6742 0.9669 0.8490 0.8490 0.6125
free energy = -0.110822353928E+03 energy without entropy= -0.110834347301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3146922E-04 (-0.1009972E-06)
number of electron 54.0000018 magnetization 2.0000009
augmentation part 2.3883920 magnetization 0.1974032
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
2.5755 1.7061 1.2778 0.8170 0.8170 0.6424 0.6424 0.7795 0.6079
free energy = -0.110822385397E+03 energy without entropy= -0.110834388559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2936610E-04 (-0.3864102E-07)
number of electron 54.0000018 magnetization 2.0000009
augmentation part 2.3884005 magnetization 0.1974139
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
2.5912 1.6313 1.6313 1.0389 0.8125 0.8125 0.6337 0.6337 0.6932 0.6153
free energy = -0.110822414763E+03 energy without entropy= -0.110834413269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2692595E-04 (-0.3487116E-07)
number of electron 54.0000018 magnetization 2.0000009
augmentation part 2.3884054 magnetization 0.1974168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
2.6140 2.1124 1.9234 1.0657 1.0657 0.8020 0.8020 0.6346 0.6346 0.6799
0.6158
free energy = -0.110822441689E+03 energy without entropy= -0.110834439754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3800122E-04 (-0.5494702E-07)
number of electron 54.0000018 magnetization 2.0000009
augmentation part 2.3883975 magnetization 0.1974161
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
3.1653 2.5040 1.7236 1.2028 1.0129 1.0129 0.8065 0.8065 0.6331 0.6331
0.6660 0.6185
free energy = -0.110822479690E+03 energy without entropy= -0.110834479142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2170692E-04 (-0.3757409E-07)
number of electron 54.0000018 magnetization 2.0000009
augmentation part 2.3883991 magnetization 0.1974182
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
4.2409 2.5511 1.7403 1.7403 1.0797 1.0797 0.8010 0.8010 0.6321 0.6321
0.7771 0.6220 0.6519
free energy = -0.110822501397E+03 energy without entropy= -0.110834499908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1537565E-04 (-0.3044163E-07)
number of electron 54.0000018 magnetization 2.0000009
augmentation part 2.3884000 magnetization 0.1974187
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
5.1937 2.5793 1.8242 1.8242 1.0428 1.0428 0.9982 0.8050 0.8050 0.6320
0.6320 0.6229 0.6482 0.7274
free energy = -0.110822516773E+03 energy without entropy= -0.110834515361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5510587E-05 (-0.1195472E-07)
number of electron 54.0000018 magnetization 2.0000009
augmentation part 2.3884000 magnetization 0.1974187
free energy = -0.110822522284E+03 energy without entropy= -0.110834521043E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5578 2 -59.3677 3 -59.1093 4 -59.6003 5 -58.3301
6 -60.0690 7 -42.6379 8 -42.3719 9 -42.4070 10 -41.8826
11 -41.8191 12 -41.7776 13 -41.9253 14 -41.9199 15 -41.9344
16 -42.4009 17 -42.4434 18 -42.4322 19 -80.6232 20 -79.7721
21 -81.1690
E-fermi : -5.1234 XC(G=0): -0.2771 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0100 1.00000
2 -25.0527 1.00000
3 -23.3492 1.00000
4 -19.1397 1.00000
5 -17.5213 1.00000
6 -16.7700 1.00000
7 -16.6724 1.00000
8 -14.6036 1.00000
9 -13.2578 1.00000
10 -12.0414 1.00000
11 -11.6456 1.00000
12 -11.5062 1.00000
13 -11.3377 1.00000
14 -10.7265 1.00000
15 -10.6503 1.00000
16 -10.4079 1.00000
17 -9.9890 1.00000
18 -9.9809 1.00000
19 -9.4699 1.00000
20 -8.3123 1.00000
21 -8.0898 1.00000
22 -7.8116 1.00000
23 -7.4977 1.00000
24 -7.3413 1.00000
25 -7.0480 1.00000
26 -6.7629 1.00000
27 -5.3158 1.02071
28 -5.2755 0.97929
29 -1.7140 -0.00000
30 -1.4550 -0.00000
31 -1.2439 -0.00000
32 -0.5848 -0.00000
33 -0.3887 -0.00000
34 -0.2722 -0.00000
35 -0.0111 -0.00000
36 0.0328 -0.00000
37 0.1860 -0.00000
38 0.2421 0.00000
39 0.2840 0.00000
40 0.3242 0.00000
41 0.3563 0.00000
42 0.3839 0.00000
43 0.3975 0.00000
44 0.4848 0.00000
45 0.5057 0.00000
46 0.5280 0.00000
47 0.5439 0.00000
48 0.5706 0.00000
49 0.6113 0.00000
50 0.6192 0.00000
51 0.6413 0.00000
52 0.6776 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9509 1.00000
2 -25.0281 1.00000
3 -22.6054 1.00000
4 -18.9412 1.00000
5 -17.4953 1.00000
6 -16.7577 1.00000
7 -15.7094 1.00000
8 -14.3855 1.00000
9 -13.2154 1.00000
10 -11.9878 1.00000
11 -11.5483 1.00000
12 -11.4592 1.00000
13 -11.1903 1.00000
14 -10.7247 1.00000
15 -10.4836 1.00000
16 -10.3574 1.00000
17 -9.7389 1.00000
18 -9.7311 1.00000
19 -9.1790 1.00000
20 -8.0818 1.00000
21 -7.8599 1.00000
22 -7.5208 1.00000
23 -7.2842 1.00000
24 -7.2161 1.00000
25 -6.8820 1.00000
26 -6.6201 1.00000
27 -4.1672 -0.00000
28 -2.6173 -0.00000
29 -1.5662 -0.00000
30 -1.2521 -0.00000
31 -1.1502 -0.00000
32 -0.5514 -0.00000
33 -0.2853 -0.00000
34 -0.1335 -0.00000
35 0.0216 -0.00000
36 0.0539 -0.00000
37 0.1864 -0.00000
38 0.2616 0.00000
39 0.2983 0.00000
40 0.3581 0.00000
41 0.3830 0.00000
42 0.4279 0.00000
43 0.4643 0.00000
44 0.5019 0.00000
45 0.5303 0.00000
46 0.5604 0.00000
47 0.5928 0.00000
48 0.5994 0.00000
49 0.6095 0.00000
50 0.6222 0.00000
51 0.6361 0.00000
52 0.6837 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.719 27.520 0.003 -0.000 -0.018 0.005 -0.000 -0.033
27.520 38.412 0.004 -0.000 -0.024 0.007 -0.000 -0.046
0.003 0.004 4.361 0.003 0.000 8.137 0.005 0.001
-0.000 -0.000 0.003 4.366 0.001 0.005 8.146 0.002
-0.018 -0.024 0.000 0.001 4.362 0.001 0.002 8.139
0.005 0.007 8.137 0.005 0.001 15.191 0.010 0.001
-0.000 -0.000 0.005 8.146 0.002 0.010 15.207 0.004
-0.033 -0.046 0.001 0.002 8.139 0.001 0.004 15.195
pseudopotential strength for first ion, spin component: 2
19.721 27.523 0.002 0.000 -0.016 0.003 0.001 -0.030
27.523 38.416 0.003 0.001 -0.022 0.005 0.001 -0.042
0.002 0.003 4.361 0.004 0.001 8.137 0.006 0.001
0.000 0.001 0.004 4.366 0.001 0.006 8.147 0.001
-0.016 -0.022 0.001 0.001 4.365 0.001 0.001 8.143
0.003 0.005 8.137 0.006 0.001 15.191 0.012 0.002
0.001 0.001 0.006 8.147 0.001 0.012 15.209 0.003
-0.030 -0.042 0.001 0.001 8.143 0.002 0.003 15.203
total augmentation occupancy for first ion, spin component: 1
11.082 -5.762 -0.914 0.294 0.299 0.383 -0.120 -0.151
-5.762 3.224 0.589 -0.190 -0.070 -0.237 0.074 0.066
-0.914 0.589 5.022 -1.294 -0.348 -1.560 0.467 0.132
0.294 -0.190 -1.294 2.547 -0.963 0.468 -0.655 0.352
0.299 -0.070 -0.348 -0.963 7.679 0.132 0.352 -2.591
0.383 -0.237 -1.560 0.468 0.132 0.510 -0.168 -0.050
-0.120 0.074 0.467 -0.655 0.352 -0.168 0.182 -0.130
-0.151 0.066 0.132 0.352 -2.591 -0.050 -0.130 0.911
total augmentation occupancy for first ion, spin component: 2
0.066 -0.051 0.040 -0.030 0.028 -0.019 0.014 -0.013
-0.051 0.037 -0.022 0.018 -0.034 0.012 -0.009 0.011
0.040 -0.022 0.030 -0.028 -0.001 -0.012 0.007 -0.003
-0.030 0.018 -0.028 0.003 -0.006 0.008 -0.006 0.005
0.028 -0.034 -0.001 -0.006 0.022 -0.003 0.005 -0.018
-0.019 0.012 -0.012 0.008 -0.003 0.005 -0.003 0.002
0.014 -0.009 0.007 -0.006 0.005 -0.003 0.003 -0.003
-0.013 0.011 -0.003 0.005 -0.018 0.002 -0.003 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1278.32365 2031.74822 399.02556 49.45641 -597.38363 -369.32366
Hartree 1812.94791 2546.80843 1260.24975 62.37008 -476.01102 -302.40304
E(xc) -214.20006 -213.82044 -214.39054 -0.13309 -0.16919 0.15458
Local -3652.85247 -5139.62734 -2233.43306 -119.31848 1070.89031 673.65662
n-local -83.07632 -88.20923 -97.31149 -1.66210 -3.92421 -4.07352
augment 13.44499 13.76801 15.76824 0.61860 0.74188 0.61654
Kinetic 841.83920 844.93183 865.83181 8.42264 5.31764 0.83867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6289590 -3.4563683 -3.3155735 -0.2459459 -0.5382275 -0.5338090
in kB -0.3510049 -0.4614763 -0.4426781 -0.0328374 -0.0718613 -0.0712714
external PRESSURE = -0.4183864 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.448E+02 0.335E+01 0.200E+02 0.515E+02 -.504E+01 -.197E+02 -.670E+01 0.190E+01 -.480E+00 -.299E-04 0.168E-04 0.533E-05
-.432E+02 -.225E+02 0.122E+03 0.425E+02 0.206E+02 -.120E+03 0.776E+00 0.221E+01 -.145E+01 -.787E-05 0.862E-05 -.224E-04
-.107E+03 -.177E+03 -.539E+01 0.108E+03 0.178E+03 0.553E+01 -.146E+01 -.496E+00 -.394E+00 0.628E-05 0.363E-04 -.415E-04
0.142E+03 0.135E+03 -.109E+03 -.148E+03 -.137E+03 0.112E+03 0.571E+01 0.145E+01 -.265E+01 0.698E-04 0.121E-03 0.289E-05
0.929E+01 -.874E+01 0.222E+01 -.884E+01 0.935E+01 -.233E+01 -.549E+00 -.803E+00 0.922E-01 -.463E-04 -.965E-04 0.226E-04
0.150E+03 -.171E+03 -.179E+02 -.153E+03 0.177E+03 0.180E+02 0.295E+01 -.669E+01 -.292E-01 0.509E-04 0.308E-04 -.207E-04
0.179E+02 -.101E+02 0.803E+02 -.203E+02 0.100E+02 -.851E+02 0.260E+01 0.398E-02 0.482E+01 -.194E-05 0.545E-05 0.838E-06
-.234E+01 -.712E+02 0.320E+02 0.136E+01 0.758E+02 -.348E+02 0.120E+01 -.462E+01 0.278E+01 0.224E-05 0.164E-04 -.527E-05
-.477E+02 -.349E+02 -.495E+02 0.508E+02 0.354E+02 0.543E+02 -.309E+01 -.814E+00 -.477E+01 0.169E-04 0.177E-04 0.402E-05
0.132E+02 0.730E+02 -.418E+02 -.129E+02 -.780E+02 0.442E+02 -.101E+00 0.499E+01 -.261E+01 0.212E-04 0.848E-04 -.275E-04
0.358E+02 -.178E+02 -.694E+02 -.371E+02 0.214E+02 0.728E+02 0.143E+01 -.378E+01 -.365E+01 0.374E-04 -.133E-04 -.480E-04
0.691E+02 0.306E+02 0.316E+02 -.730E+02 -.307E+02 -.352E+02 0.398E+01 -.215E-02 0.383E+01 0.705E-04 0.369E-04 0.437E-04
-.323E+02 0.332E+02 -.206E+01 0.366E+02 -.370E+02 0.233E+01 -.426E+01 0.384E+01 -.277E+00 -.220E-04 -.179E-04 0.422E-05
0.266E+02 -.760E+01 0.439E+02 -.293E+02 0.849E+01 -.489E+02 0.272E+01 -.826E+00 0.499E+01 -.111E-04 -.276E-04 0.113E-04
0.240E+02 -.172E+02 -.423E+02 -.263E+02 0.192E+02 0.472E+02 0.240E+01 -.192E+01 -.488E+01 -.108E-04 -.286E-04 -.454E-07
0.852E+02 -.136E+02 0.377E+01 -.909E+02 0.129E+02 -.418E+01 0.564E+01 0.736E+00 0.385E+00 -.794E-05 0.172E-04 -.584E-05
0.942E+01 -.531E+02 -.645E+02 -.820E+01 0.558E+02 0.696E+02 -.123E+01 -.256E+01 -.496E+01 0.136E-04 0.269E-04 0.254E-04
0.128E+02 -.631E+02 0.463E+02 -.110E+02 0.667E+02 -.508E+02 -.188E+01 -.348E+01 0.420E+01 0.151E-04 0.333E-04 -.311E-04
-.127E+03 0.238E+03 -.300E+02 0.155E+03 -.261E+03 0.273E+02 -.280E+02 0.228E+02 0.284E+01 -.197E-03 0.853E-04 0.122E-03
-.316E+03 0.840E+02 0.261E+02 0.350E+03 -.857E+02 -.314E+02 -.339E+02 0.177E+01 0.530E+01 0.344E-04 0.162E-04 -.116E-04
0.163E+03 0.308E+02 0.220E+02 -.178E+03 -.571E+02 -.209E+02 0.142E+02 0.264E+02 -.788E+00 0.181E-03 -.183E-03 0.237E-04
-----------------------------------------------------------------------------------------------
0.376E+02 -.400E+02 -.231E+01 0.142E-12 0.568E-13 -.568E-13 -.376E+02 0.401E+02 0.230E+01 0.185E-03 0.188E-03 0.517E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31369 9.56365 10.20624 0.003561 0.215523 -0.153674
6.79366 11.24457 9.17327 0.117614 0.315829 0.096174
7.32139 12.39457 9.61925 -0.284766 -0.015523 -0.258428
4.66702 7.80487 11.46042 -0.442594 0.101358 0.032914
24.52973 10.06255 9.66590 -0.095860 -0.194627 -0.018199
4.16870 11.43039 10.35199 -0.118129 -0.238757 0.021695
6.26501 11.24185 8.20458 0.190377 -0.115230 -0.001305
7.08868 13.31614 9.06347 0.211355 -0.062068 -0.017944
7.90037 12.54438 10.53333 -0.004276 -0.293113 0.030982
4.70003 6.82637 11.96609 0.240494 0.029602 -0.156772
4.38922 8.57664 12.21059 0.131512 -0.249349 -0.189611
3.87009 7.79516 10.69093 0.113846 -0.100715 0.206281
25.33742 9.33458 9.71863 0.036528 0.060477 -0.006389
24.01437 10.21865 8.72024 0.040531 0.057172 -0.008712
24.07829 10.42469 10.58569 0.020717 0.074245 0.037595
3.08260 11.28763 10.27703 -0.057305 0.075348 -0.022696
4.40878 11.91218 11.30601 -0.006868 0.079811 0.166663
4.52106 12.08029 9.54798 -0.014511 0.144678 -0.220152
5.93431 8.08483 10.85273 -0.019861 -0.037046 0.119506
7.89220 9.48067 9.97906 0.088710 0.016510 0.049378
4.75118 10.13449 10.28758 -0.151075 0.135876 0.292694
-----------------------------------------------------------------------------------
total drift: -0.010844 0.013539 -0.015345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.8225222836 eV
energy without entropy= -110.8345210431 energy(sigma->0) = -110.82652187
d Force = 0.9933522E-02[ 0.522E-03, 0.193E-01] d Energy = 0.9908028E-02 0.255E-04
d Force = 0.6407017E+01[ 0.645E+01, 0.637E+01] d Ewald = 0.6407034E+01-0.167E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1169603E-01 (-0.7414823E-01)
number of electron 54.0000031 magnetization 2.0000009
augmentation part 2.3897499 magnetization 0.1974408
free energy = -0.110834212806E+03 energy without entropy= -0.110846106212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1092873E-02 (-0.1707080E-02)
number of electron 54.0000031 magnetization 2.0000009
augmentation part 2.3870148 magnetization 0.1972989
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7946
0.7946
free energy = -0.110835305679E+03 energy without entropy= -0.110847325663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8608842E-05 (-0.5131727E-04)
number of electron 54.0000031 magnetization 2.0000009
augmentation part 2.3881111 magnetization 0.1973160
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
1.4237 0.7512
free energy = -0.110835314288E+03 energy without entropy= -0.110847254990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1881538E-04 (-0.3994687E-04)
number of electron 54.0000031 magnetization 2.0000009
augmentation part 2.3884600 magnetization 0.1973609
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
2.1911 0.8238 0.6731
free energy = -0.110835333103E+03 energy without entropy= -0.110847284577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3602347E-04 (-0.8554150E-05)
number of electron 54.0000031 magnetization 2.0000009
augmentation part 2.3883185 magnetization 0.1972324
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
2.3045 0.7604 0.6987 0.6987
free energy = -0.110835369127E+03 energy without entropy= -0.110847372794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1784279E-04 (-0.2584348E-05)
number of electron 54.0000031 magnetization 2.0000009
augmentation part 2.3884391 magnetization 0.1972846
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
2.3589 0.9315 0.9315 0.5816 0.5816
free energy = -0.110835386970E+03 energy without entropy= -0.110847335228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1086844E-04 (-0.5853381E-06)
number of electron 54.0000031 magnetization 2.0000009
augmentation part 2.3882792 magnetization 0.1972898
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
2.3977 1.0881 1.0881 0.6844 0.6326 0.6326
free energy = -0.110835397838E+03 energy without entropy= -0.110847361695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1329638E-04 (-0.2655265E-06)
number of electron 54.0000031 magnetization 2.0000009
augmentation part 2.3882333 magnetization 0.1972851
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
2.4434 1.3260 1.3260 0.8619 0.6158 0.6158 0.6366
free energy = -0.110835411135E+03 energy without entropy= -0.110847385211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1239304E-04 (-0.9332483E-07)
number of electron 54.0000031 magnetization 2.0000009
augmentation part 2.3882662 magnetization 0.1972907
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
2.5003 1.4254 1.4254 0.8953 0.8953 0.6229 0.6229 0.6132
free energy = -0.110835423528E+03 energy without entropy= -0.110847392067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8338568E-05 (-0.3873951E-07)
number of electron 54.0000031 magnetization 2.0000009
augmentation part 2.3882662 magnetization 0.1972907
free energy = -0.110835431866E+03 energy without entropy= -0.110847401683E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5547 2 -59.3679 3 -59.1106 4 -59.5833 5 -58.3357
6 -60.0698 7 -42.6411 8 -42.4023 9 -42.3990 10 -41.8665
11 -41.8336 12 -41.8010 13 -41.9379 14 -41.9297 15 -41.9347
16 -42.4167 17 -42.4178 18 -42.4080 19 -80.5903 20 -79.7733
21 -81.1661
E-fermi : -5.1313 XC(G=0): -0.2749 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9958 1.00000
2 -25.0152 1.00000
3 -23.3540 1.00000
4 -19.1520 1.00000
5 -17.5115 1.00000
6 -16.7602 1.00000
7 -16.6806 1.00000
8 -14.5961 1.00000
9 -13.2455 1.00000
10 -12.0252 1.00000
11 -11.6478 1.00000
12 -11.4873 1.00000
13 -11.3457 1.00000
14 -10.7257 1.00000
15 -10.6442 1.00000
16 -10.3946 1.00000
17 -9.9923 1.00000
18 -9.9906 1.00000
19 -9.4751 1.00000
20 -8.3097 1.00000
21 -8.0889 1.00000
22 -7.8105 1.00000
23 -7.4845 1.00000
24 -7.3245 1.00000
25 -7.0552 1.00000
26 -6.7519 1.00000
27 -5.3225 1.01998
28 -5.2839 0.98002
29 -1.7146 -0.00000
30 -1.4565 -0.00000
31 -1.2353 -0.00000
32 -0.5830 -0.00000
33 -0.3948 -0.00000
34 -0.2756 -0.00000
35 0.0020 -0.00000
36 0.0326 -0.00000
37 0.1818 -0.00000
38 0.2413 0.00000
39 0.2778 0.00000
40 0.3186 0.00000
41 0.3531 0.00000
42 0.3798 0.00000
43 0.3960 0.00000
44 0.4891 0.00000
45 0.5177 0.00000
46 0.5352 0.00000
47 0.5466 0.00000
48 0.5744 0.00000
49 0.6110 0.00000
50 0.6214 0.00000
51 0.6473 0.00000
52 0.6663 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9358 1.00000
2 -24.9912 1.00000
3 -22.6117 1.00000
4 -18.9527 1.00000
5 -17.4856 1.00000
6 -16.7480 1.00000
7 -15.7184 1.00000
8 -14.3773 1.00000
9 -13.2028 1.00000
10 -11.9696 1.00000
11 -11.5454 1.00000
12 -11.4417 1.00000
13 -11.2062 1.00000
14 -10.7239 1.00000
15 -10.4753 1.00000
16 -10.3446 1.00000
17 -9.7424 1.00000
18 -9.7405 1.00000
19 -9.1830 1.00000
20 -8.0782 1.00000
21 -7.8600 1.00000
22 -7.5040 1.00000
23 -7.2694 1.00000
24 -7.2123 1.00000
25 -6.8860 1.00000
26 -6.6164 1.00000
27 -4.1765 -0.00000
28 -2.6247 -0.00000
29 -1.5663 -0.00000
30 -1.2527 -0.00000
31 -1.1412 -0.00000
32 -0.5544 -0.00000
33 -0.2918 -0.00000
34 -0.1346 -0.00000
35 0.0179 -0.00000
36 0.0476 -0.00000
37 0.1965 0.00000
38 0.2538 0.00000
39 0.2988 0.00000
40 0.3591 0.00000
41 0.3906 0.00000
42 0.4312 0.00000
43 0.4780 0.00000
44 0.5158 0.00000
45 0.5385 0.00000
46 0.5480 0.00000
47 0.5860 0.00000
48 0.6006 0.00000
49 0.6065 0.00000
50 0.6283 0.00000
51 0.6439 0.00000
52 0.6831 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.718 27.519 0.003 -0.000 -0.017 0.005 -0.000 -0.033
27.519 38.410 0.004 -0.000 -0.024 0.007 -0.000 -0.046
0.003 0.004 4.361 0.003 0.000 8.136 0.005 0.000
-0.000 -0.000 0.003 4.365 0.001 0.005 8.145 0.002
-0.017 -0.024 0.000 0.001 4.362 0.000 0.002 8.139
0.005 0.007 8.136 0.005 0.000 15.189 0.010 0.001
-0.000 -0.000 0.005 8.145 0.002 0.010 15.206 0.004
-0.033 -0.046 0.000 0.002 8.139 0.001 0.004 15.194
pseudopotential strength for first ion, spin component: 2
19.721 27.522 0.002 0.000 -0.016 0.004 0.001 -0.030
27.522 38.414 0.003 0.001 -0.022 0.005 0.001 -0.042
0.002 0.003 4.361 0.004 0.001 8.136 0.007 0.001
0.000 0.001 0.004 4.366 0.001 0.007 8.146 0.001
-0.016 -0.022 0.001 0.001 4.364 0.001 0.001 8.143
0.004 0.005 8.136 0.007 0.001 15.190 0.012 0.002
0.001 0.001 0.007 8.146 0.001 0.012 15.208 0.003
-0.030 -0.042 0.001 0.001 8.143 0.002 0.003 15.202
total augmentation occupancy for first ion, spin component: 1
11.045 -5.740 -0.884 0.278 0.332 0.372 -0.114 -0.164
-5.740 3.211 0.571 -0.181 -0.089 -0.230 0.071 0.074
-0.884 0.571 4.975 -1.273 -0.365 -1.542 0.459 0.138
0.278 -0.181 -1.273 2.540 -0.971 0.460 -0.652 0.356
0.332 -0.089 -0.365 -0.971 7.689 0.139 0.355 -2.595
0.372 -0.230 -1.542 0.460 0.139 0.503 -0.165 -0.052
-0.114 0.071 0.459 -0.652 0.355 -0.165 0.181 -0.131
-0.164 0.074 0.138 0.356 -2.595 -0.052 -0.131 0.913
total augmentation occupancy for first ion, spin component: 2
0.065 -0.051 0.039 -0.030 0.028 -0.019 0.014 -0.013
-0.051 0.037 -0.022 0.018 -0.034 0.012 -0.009 0.011
0.039 -0.022 0.029 -0.028 -0.001 -0.012 0.007 -0.003
-0.030 0.018 -0.028 0.003 -0.006 0.008 -0.006 0.005
0.028 -0.034 -0.001 -0.006 0.022 -0.003 0.005 -0.018
-0.019 0.012 -0.012 0.008 -0.003 0.005 -0.003 0.002
0.014 -0.009 0.007 -0.006 0.005 -0.003 0.003 -0.003
-0.013 0.011 -0.003 0.005 -0.018 0.002 -0.003 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1276.99459 2029.29945 399.80470 48.75917 -597.94426 -369.57980
Hartree 1811.38652 2545.46033 1260.45658 62.31444 -476.72967 -303.01738
E(xc) -214.20328 -213.81743 -214.38465 -0.13306 -0.17322 0.15642
Local -3649.83712 -5135.92260 -2234.37872 -118.68387 1072.12172 674.65996
n-local -83.03520 -88.33680 -97.33009 -1.69370 -3.91014 -4.08703
augment 13.43560 13.77605 15.76600 0.62154 0.74841 0.61386
Kinetic 841.76224 845.11890 865.73167 8.46085 5.52313 0.80224
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5524905 -3.4779460 -3.3903550 -0.3546202 -0.3640390 -0.4517178
in kB -0.3407952 -0.4643572 -0.4526625 -0.0473470 -0.0486046 -0.0603110
external PRESSURE = -0.4192716 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.443E+02 0.334E+01 0.197E+02 0.510E+02 -.505E+01 -.195E+02 -.687E+01 0.182E+01 -.383E+00 0.122E-02 0.171E-02 -.101E-02
-.425E+02 -.219E+02 0.122E+03 0.419E+02 0.200E+02 -.120E+03 0.790E+00 0.220E+01 -.144E+01 0.122E-02 0.100E-02 -.813E-03
-.107E+03 -.178E+03 -.580E+01 0.108E+03 0.178E+03 0.599E+01 -.142E+01 -.538E+00 -.360E+00 0.106E-02 0.283E-03 -.853E-03
0.142E+03 0.135E+03 -.108E+03 -.148E+03 -.137E+03 0.111E+03 0.576E+01 0.141E+01 -.261E+01 -.383E-03 0.377E-03 -.318E-03
0.922E+01 -.890E+01 0.220E+01 -.878E+01 0.952E+01 -.230E+01 -.568E+00 -.800E+00 0.110E+00 -.173E-03 -.247E-03 0.142E-04
0.150E+03 -.171E+03 -.171E+02 -.153E+03 0.178E+03 0.171E+02 0.304E+01 -.665E+01 0.160E-01 0.250E-03 0.798E-03 -.838E-03
0.176E+02 -.101E+02 0.804E+02 -.200E+02 0.995E+01 -.852E+02 0.256E+01 -.295E-02 0.485E+01 0.338E-03 0.249E-03 -.190E-03
-.252E+01 -.714E+02 0.320E+02 0.153E+01 0.760E+02 -.349E+02 0.118E+01 -.466E+01 0.281E+01 0.263E-03 -.111E-04 -.213E-03
-.478E+02 -.346E+02 -.495E+02 0.509E+02 0.351E+02 0.543E+02 -.309E+01 -.767E+00 -.476E+01 0.203E-03 0.527E-04 -.241E-03
0.128E+02 0.731E+02 -.416E+02 -.125E+02 -.781E+02 0.441E+02 -.150E+00 0.499E+01 -.260E+01 -.103E-03 -.260E-03 0.119E-03
0.357E+02 -.178E+02 -.695E+02 -.370E+02 0.214E+02 0.731E+02 0.142E+01 -.380E+01 -.370E+01 -.151E-03 0.272E-03 0.145E-03
0.691E+02 0.307E+02 0.317E+02 -.731E+02 -.308E+02 -.354E+02 0.401E+01 0.180E-01 0.386E+01 -.367E-03 0.615E-04 -.288E-03
-.323E+02 0.333E+02 -.208E+01 0.366E+02 -.371E+02 0.235E+01 -.426E+01 0.385E+01 -.281E+00 0.207E-04 -.105E-03 0.585E-05
0.267E+02 -.758E+01 0.439E+02 -.294E+02 0.846E+01 -.489E+02 0.273E+01 -.823E+00 0.500E+01 -.819E-04 -.373E-04 -.698E-04
0.240E+02 -.171E+02 -.423E+02 -.264E+02 0.191E+02 0.472E+02 0.240E+01 -.192E+01 -.488E+01 -.747E-04 -.235E-04 0.704E-04
0.852E+02 -.134E+02 0.380E+01 -.910E+02 0.127E+02 -.421E+01 0.567E+01 0.749E+00 0.381E+00 -.829E-04 0.143E-03 -.174E-03
0.940E+01 -.531E+02 -.643E+02 -.821E+01 0.557E+02 0.694E+02 -.123E+01 -.254E+01 -.493E+01 0.955E-04 0.186E-03 -.152E-03
0.128E+02 -.629E+02 0.463E+02 -.110E+02 0.664E+02 -.507E+02 -.187E+01 -.345E+01 0.417E+01 0.162E-03 0.137E-03 -.208E-03
-.127E+03 0.237E+03 -.302E+02 0.155E+03 -.259E+03 0.275E+02 -.280E+02 0.226E+02 0.275E+01 0.144E-02 0.199E-02 -.135E-02
-.315E+03 0.842E+02 0.262E+02 0.350E+03 -.861E+02 -.315E+02 -.340E+02 0.189E+01 0.535E+01 0.189E-02 0.259E-02 -.125E-02
0.162E+03 0.305E+02 0.203E+02 -.176E+03 -.568E+02 -.190E+02 0.140E+02 0.264E+02 -.108E+01 0.893E-03 0.217E-02 -.154E-02
-----------------------------------------------------------------------------------------------
0.378E+02 -.400E+02 -.229E+01 -.142E-12 0.639E-13 -.178E-13 -.379E+02 0.400E+02 0.229E+01 0.764E-02 0.113E-01 -.916E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31429 9.56806 10.20753 -0.109285 0.115250 -0.117082
6.79460 11.24758 9.16874 0.100305 0.263006 0.092101
7.32124 12.39609 9.61741 -0.212577 -0.067065 -0.171330
4.66299 7.80246 11.46115 -0.271942 0.041161 0.051958
24.53056 10.06301 9.66544 -0.120234 -0.174452 0.013450
4.16440 11.43177 10.35202 0.008945 -0.147137 0.055972
6.27451 11.24600 8.19600 0.165732 -0.127117 -0.003229
7.09342 13.31618 9.06278 0.198418 0.014659 -0.053008
7.90155 12.53876 10.53311 -0.035185 -0.273387 0.002939
4.70412 6.82282 11.96516 0.212770 0.043900 -0.160855
4.38870 8.57006 12.21258 0.086815 -0.192625 -0.143426
3.86856 7.78955 10.69339 0.056822 -0.088771 0.146211
25.33670 9.33473 9.71864 0.061000 0.040611 -0.006733
24.01443 10.21828 8.72078 0.032735 0.060628 -0.028718
24.07814 10.42436 10.58559 0.028006 0.070928 0.025597
3.08011 11.28706 10.27794 -0.102406 0.067466 -0.030780
4.40612 11.91469 11.30763 -0.040481 0.074370 0.098948
4.51837 12.08239 9.54562 -0.045859 0.094095 -0.158453
5.93262 8.08583 10.85585 -0.017291 0.046371 0.066031
7.89087 9.48114 9.97950 0.140335 0.026033 0.046684
4.75150 10.13830 10.29411 -0.136624 0.112077 0.273722
-----------------------------------------------------------------------------------
total drift: -0.011255 0.010500 -0.009909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.8354318661 eV
energy without entropy= -110.8474016828 energy(sigma->0) = -110.83942180
d Force = 0.1292574E-01[ 0.113E-01, 0.146E-01] d Energy = 0.1290958E-01 0.162E-04
d Force = 0.2998652E+01[ 0.301E+01, 0.299E+01] d Ewald = 0.2998647E+01 0.498E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012910 1 .order -0.012926 -0.014585 -0.011266
(g-gl).g = 0.695E-01 g.g = 0.676E-01 gl.gl = 0.168E+00
g(Force) = 0.676E-01 g(Stress)= 0.000E+00 ortho = 0.250E-02
gamma = 0.41315
trial = 0.21254
opt step = 0.85017 (harmonic = 0.93414) maximal distance =0.03800364
next E = -110.854573 (d E = -0.03205)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7885678E-02 (-0.6672436E+00)
number of electron 54.0000044 magnetization 2.0000009
augmentation part 2.3919608 magnetization 0.1972923
free energy = -0.110843309205E+03 energy without entropy= -0.110855025751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1033311E-01 (-0.1519321E-01)
number of electron 54.0000044 magnetization 2.0000009
augmentation part 2.3845286 magnetization 0.1969524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8068
0.8068
free energy = -0.110853642310E+03 energy without entropy= -0.110865649873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1365573E-03 (-0.4474908E-03)
number of electron 54.0000044 magnetization 2.0000009
augmentation part 2.3873088 magnetization 0.1969723
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
0.7593 1.4888
free energy = -0.110853505753E+03 energy without entropy= -0.110865327722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9090813E-04 (-0.3428985E-03)
number of electron 54.0000044 magnetization 2.0000009
augmentation part 2.3882628 magnetization 0.1970744
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
2.2023 0.8330 0.6823
free energy = -0.110853596661E+03 energy without entropy= -0.110865435223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3996146E-03 (-0.7491096E-04)
number of electron 54.0000044 magnetization 2.0000009
augmentation part 2.3877460 magnetization 0.1966878
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
2.3070 0.7706 0.6786 0.6786
free energy = -0.110853996276E+03 energy without entropy= -0.110865986247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6470589E-04 (-0.2071840E-04)
number of electron 54.0000044 magnetization 2.0000009
augmentation part 2.3881111 magnetization 0.1968475
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0730
2.3651 0.9230 0.9230 0.5770 0.5770
free energy = -0.110854060982E+03 energy without entropy= -0.110865901577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6166792E-04 (-0.4359301E-05)
number of electron 54.0000044 magnetization 2.0000009
augmentation part 2.3876481 magnetization 0.1968840
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
2.4040 1.0791 1.0791 0.6894 0.6301 0.6301
free energy = -0.110854122650E+03 energy without entropy= -0.110865997322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.7488155E-04 (-0.1225814E-05)
number of electron 54.0000044 magnetization 2.0000009
augmentation part 2.3875846 magnetization 0.1968720
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
2.4535 1.3200 1.3200 0.8386 0.6158 0.6158 0.6386
free energy = -0.110854197531E+03 energy without entropy= -0.110866096255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7133586E-04 (-0.5756256E-06)
number of electron 54.0000044 magnetization 2.0000009
augmentation part 2.3876750 magnetization 0.1968873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.5132 1.5844 1.2228 0.8769 0.8769 0.6237 0.6237 0.6060
free energy = -0.110854268867E+03 energy without entropy= -0.110866155567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4258985E-04 (-0.2915214E-06)
number of electron 54.0000044 magnetization 2.0000009
augmentation part 2.3876196 magnetization 0.1968872
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
2.5562 1.7210 1.1887 0.9821 0.9821 0.6164 0.6164 0.7586 0.6090
free energy = -0.110854311457E+03 energy without entropy= -0.110866202661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4124080E-04 (-0.1297840E-06)
number of electron 54.0000044 magnetization 2.0000010
augmentation part 2.3875814 magnetization 0.1968868
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.5698 2.0681 1.3364 1.3364 0.9174 0.9174 0.6180 0.6180 0.6617 0.6156
free energy = -0.110854352698E+03 energy without entropy= -0.110866246404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5482111E-04 (-0.2030622E-06)
number of electron 54.0000044 magnetization 2.0000010
augmentation part 2.3875901 magnetization 0.1968949
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
3.3246 2.5104 1.4675 1.4675 0.9639 0.9639 0.8387 0.6156 0.6156 0.6188
0.6540
free energy = -0.110854407519E+03 energy without entropy= -0.110866298464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3319102E-04 (-0.1557841E-06)
number of electron 54.0000044 magnetization 2.0000010
augmentation part 2.3875949 magnetization 0.1968918
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
3.8245 2.5082 1.4789 1.4789 0.9744 0.9744 0.6120 0.6120 0.7378 0.7378
0.6089 0.6089
free energy = -0.110854440710E+03 energy without entropy= -0.110866335320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1353148E-04 (-0.5591801E-07)
number of electron 54.0000044 magnetization 2.0000010
augmentation part 2.3875968 magnetization 0.1968917
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
4.3462 2.4913 1.6840 1.6840 1.0458 1.0458 0.8752 0.8752 0.6154 0.6154
0.7457 0.6275 0.6326
free energy = -0.110854454241E+03 energy without entropy= -0.110866349542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 15) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1825450E-04 (-0.6855323E-07)
number of electron 54.0000044 magnetization 2.0000010
augmentation part 2.3876013 magnetization 0.1968949
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
5.1380 2.5241 2.1052 1.6861 1.2547 0.9190 0.9190 0.8790 0.8790 0.6160
0.6160 0.7133 0.6418 0.6207
free energy = -0.110854472496E+03 energy without entropy= -0.110866367151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8100214E-05 (-0.3136215E-07)
number of electron 54.0000044 magnetization 2.0000010
augmentation part 2.3876013 magnetization 0.1968949
free energy = -0.110854480596E+03 energy without entropy= -0.110866375471E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5446 2 -59.3701 3 -59.1160 4 -59.5278 5 -58.3519
6 -60.0716 7 -42.6478 8 -42.4954 9 -42.3748 10 -41.8100
11 -41.8729 12 -41.8680 13 -41.9759 14 -41.9593 15 -41.9357
16 -42.4626 17 -42.3405 18 -42.3359 19 -80.4896 20 -79.7762
21 -81.1543
E-fermi : -5.1547 XC(G=0): -0.2844 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9540 1.00000
2 -24.8958 1.00000
3 -23.3668 1.00000
4 -19.1892 1.00000
5 -17.4805 1.00000
6 -16.7268 1.00000
7 -16.7055 1.00000
8 -14.5730 1.00000
9 -13.2066 1.00000
10 -11.9798 1.00000
11 -11.6549 1.00000
12 -11.4266 1.00000
13 -11.3620 1.00000
14 -10.7233 1.00000
15 -10.6241 1.00000
16 -10.3483 1.00000
17 -10.0229 1.00000
18 -9.9990 1.00000
19 -9.4886 1.00000
20 -8.3000 1.00000
21 -8.0864 1.00000
22 -7.8060 1.00000
23 -7.4445 1.00000
24 -7.2670 1.00000
25 -7.0774 1.00000
26 -6.7107 1.00000
27 -5.3430 1.01792
28 -5.3088 0.98208
29 -1.7173 -0.00000
30 -1.4658 -0.00000
31 -1.2069 -0.00000
32 -0.5842 -0.00000
33 -0.3974 -0.00000
34 -0.2636 -0.00000
35 -0.0072 -0.00000
36 0.0335 -0.00000
37 0.1773 0.00000
38 0.2348 0.00000
39 0.2758 0.00000
40 0.3144 0.00000
41 0.3504 0.00000
42 0.3767 0.00000
43 0.3913 0.00000
44 0.4868 0.00000
45 0.5052 0.00000
46 0.5284 0.00000
47 0.5459 0.00000
48 0.5633 0.00000
49 0.6022 0.00000
50 0.6083 0.00000
51 0.6350 0.00000
52 0.6682 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8918 1.00000
2 -24.8724 1.00000
3 -22.6297 1.00000
4 -18.9879 1.00000
5 -17.4548 1.00000
6 -16.7148 1.00000
7 -15.7453 1.00000
8 -14.3522 1.00000
9 -13.1626 1.00000
10 -11.9165 1.00000
11 -11.5380 1.00000
12 -11.3838 1.00000
13 -11.2483 1.00000
14 -10.7215 1.00000
15 -10.4464 1.00000
16 -10.3015 1.00000
17 -9.7726 1.00000
18 -9.7489 1.00000
19 -9.1931 1.00000
20 -8.0654 1.00000
21 -7.8601 1.00000
22 -7.4535 1.00000
23 -7.2212 1.00000
24 -7.1968 1.00000
25 -6.9008 1.00000
26 -6.5958 1.00000
27 -4.2042 -0.00000
28 -2.6453 -0.00000
29 -1.5670 -0.00000
30 -1.2609 -0.00000
31 -1.1101 -0.00000
32 -0.5486 -0.00000
33 -0.2804 -0.00000
34 -0.1435 -0.00000
35 0.0248 -0.00000
36 0.0547 -0.00000
37 0.1984 0.00000
38 0.2510 0.00000
39 0.2930 0.00000
40 0.3491 0.00000
41 0.3850 0.00000
42 0.4121 0.00000
43 0.4584 0.00000
44 0.5028 0.00000
45 0.5198 0.00000
46 0.5464 0.00000
47 0.5744 0.00000
48 0.5976 0.00000
49 0.6067 0.00000
50 0.6188 0.00000
51 0.6381 0.00000
52 0.6820 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.716 27.515 0.004 0.000 -0.017 0.007 0.000 -0.032
27.515 38.405 0.005 0.000 -0.024 0.010 0.000 -0.044
0.004 0.005 4.359 0.003 0.000 8.134 0.006 0.000
0.000 0.000 0.003 4.365 0.001 0.006 8.143 0.002
-0.017 -0.024 0.000 0.001 4.362 0.000 0.002 8.138
0.007 0.010 8.134 0.006 0.000 15.186 0.010 0.000
0.000 0.000 0.006 8.143 0.002 0.010 15.203 0.004
-0.032 -0.044 0.000 0.002 8.138 0.000 0.004 15.192
pseudopotential strength for first ion, spin component: 2
19.718 27.518 0.003 0.001 -0.015 0.006 0.001 -0.029
27.518 38.409 0.004 0.001 -0.022 0.008 0.002 -0.041
0.003 0.004 4.360 0.004 0.000 8.134 0.007 0.001
0.001 0.001 0.004 4.365 0.001 0.007 8.145 0.001
-0.015 -0.022 0.000 0.001 4.364 0.001 0.001 8.142
0.006 0.008 8.134 0.007 0.001 15.186 0.013 0.001
0.001 0.002 0.007 8.145 0.001 0.013 15.206 0.003
-0.029 -0.041 0.001 0.001 8.142 0.001 0.003 15.200
total augmentation occupancy for first ion, spin component: 1
10.937 -5.675 -0.801 0.232 0.430 0.340 -0.096 -0.202
-5.675 3.175 0.518 -0.155 -0.146 -0.211 0.061 0.096
-0.801 0.518 4.835 -1.210 -0.415 -1.489 0.436 0.157
0.232 -0.155 -1.210 2.521 -0.995 0.436 -0.645 0.366
0.430 -0.146 -0.415 -0.995 7.717 0.157 0.365 -2.607
0.340 -0.211 -1.489 0.436 0.157 0.483 -0.155 -0.059
-0.096 0.061 0.436 -0.645 0.365 -0.155 0.178 -0.135
-0.202 0.096 0.157 0.366 -2.607 -0.059 -0.135 0.917
total augmentation occupancy for first ion, spin component: 2
0.064 -0.050 0.038 -0.031 0.029 -0.018 0.014 -0.014
-0.050 0.036 -0.022 0.018 -0.034 0.012 -0.009 0.011
0.038 -0.022 0.027 -0.028 -0.002 -0.011 0.007 -0.002
-0.031 0.018 -0.028 0.003 -0.007 0.008 -0.006 0.005
0.029 -0.034 -0.002 -0.007 0.022 -0.003 0.005 -0.018
-0.018 0.012 -0.011 0.008 -0.003 0.005 -0.003 0.002
0.014 -0.009 0.007 -0.006 0.005 -0.003 0.003 -0.003
-0.014 0.011 -0.002 0.005 -0.018 0.002 -0.003 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1272.94384 2021.78885 402.23186 46.73480 -599.50521 -370.34124
Hartree 1806.62461 2541.26790 1261.09897 62.16301 -478.79424 -304.80208
E(xc) -214.20876 -213.80565 -214.36314 -0.13272 -0.18521 0.16148
Local -3640.65029 -5124.49782 -2237.32232 -116.84693 1075.60567 677.58477
n-local -82.89659 -88.68026 -97.36852 -1.79049 -3.86557 -4.12734
augment 13.40560 13.79791 15.75985 0.62976 0.76734 0.60541
Kinetic 841.49756 845.66560 865.40885 8.57417 6.13640 0.69526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3398827 -3.5193231 -3.6103005 -0.6683897 0.1591799 -0.2237301
in kB -0.3124089 -0.4698816 -0.4820285 -0.0892399 0.0212529 -0.0298713
external PRESSURE = -0.4214397 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.426E+02 0.326E+01 0.188E+02 0.495E+02 -.504E+01 -.187E+02 -.737E+01 0.162E+01 -.114E+00 -.449E-05 0.635E-04 -.697E-04
-.407E+02 -.202E+02 0.123E+03 0.399E+02 0.181E+02 -.121E+03 0.829E+00 0.218E+01 -.139E+01 0.335E-04 0.592E-04 -.144E-03
-.106E+03 -.178E+03 -.706E+01 0.108E+03 0.178E+03 0.741E+01 -.130E+01 -.664E+00 -.250E+00 0.151E-03 0.126E-03 -.153E-03
0.142E+03 0.135E+03 -.106E+03 -.148E+03 -.137E+03 0.108E+03 0.591E+01 0.130E+01 -.249E+01 -.224E-03 0.106E-03 0.173E-04
0.901E+01 -.938E+01 0.215E+01 -.858E+01 0.101E+02 -.220E+01 -.622E+00 -.791E+00 0.159E+00 0.785E-04 -.221E-04 -.130E-04
0.151E+03 -.171E+03 -.145E+02 -.154E+03 0.178E+03 0.145E+02 0.331E+01 -.652E+01 0.153E+00 -.503E-04 -.138E-05 -.681E-04
0.166E+02 -.985E+01 0.806E+02 -.189E+02 0.971E+01 -.855E+02 0.243E+01 -.229E-01 0.493E+01 0.275E-05 0.111E-04 -.668E-04
-.306E+01 -.718E+02 0.321E+02 0.208E+01 0.768E+02 -.351E+02 0.115E+01 -.478E+01 0.288E+01 0.402E-04 0.499E-04 -.522E-04
-.480E+02 -.337E+02 -.496E+02 0.509E+02 0.341E+02 0.542E+02 -.308E+01 -.628E+00 -.472E+01 0.680E-04 0.360E-04 -.146E-04
0.116E+02 0.734E+02 -.412E+02 -.112E+02 -.783E+02 0.436E+02 -.298E+00 0.497E+01 -.255E+01 -.250E-04 0.391E-04 -.141E-04
0.355E+02 -.176E+02 -.699E+02 -.369E+02 0.215E+02 0.738E+02 0.139E+01 -.386E+01 -.385E+01 -.140E-04 0.344E-04 -.253E-04
0.690E+02 0.309E+02 0.322E+02 -.733E+02 -.311E+02 -.362E+02 0.410E+01 0.809E-01 0.396E+01 -.212E-04 0.361E-04 -.134E-04
-.323E+02 0.335E+02 -.215E+01 0.367E+02 -.374E+02 0.244E+01 -.428E+01 0.389E+01 -.292E+00 -.939E-05 0.828E-05 -.228E-05
0.269E+02 -.750E+01 0.439E+02 -.296E+02 0.839E+01 -.490E+02 0.276E+01 -.816E+00 0.502E+01 0.239E-04 -.114E-04 0.219E-04
0.241E+02 -.170E+02 -.422E+02 -.264E+02 0.189E+02 0.471E+02 0.240E+01 -.189E+01 -.486E+01 0.223E-04 -.155E-04 -.198E-04
0.854E+02 -.129E+02 0.387E+01 -.913E+02 0.122E+02 -.429E+01 0.574E+01 0.790E+00 0.369E+00 0.480E-04 0.823E-05 -.195E-04
0.933E+01 -.531E+02 -.639E+02 -.824E+01 0.556E+02 0.686E+02 -.124E+01 -.248E+01 -.484E+01 -.843E-05 -.210E-04 -.572E-04
0.128E+02 -.622E+02 0.463E+02 -.111E+02 0.655E+02 -.504E+02 -.184E+01 -.336E+01 0.409E+01 -.183E-04 -.104E-04 -.821E-05
-.126E+03 0.234E+03 -.306E+02 0.154E+03 -.256E+03 0.281E+02 -.279E+02 0.223E+02 0.247E+01 0.101E-03 0.297E-03 -.157E-03
-.315E+03 0.849E+02 0.265E+02 0.349E+03 -.871E+02 -.320E+02 -.341E+02 0.224E+01 0.551E+01 0.176E-03 -.275E-04 -.816E-04
0.159E+03 0.293E+02 0.154E+02 -.173E+03 -.557E+02 -.132E+02 0.136E+02 0.265E+02 -.196E+01 -.116E-04 0.241E-03 0.116E-03
-----------------------------------------------------------------------------------------------
0.385E+02 -.400E+02 -.223E+01 0.114E-12 -.249E-12 -.426E-13 -.385E+02 0.400E+02 0.222E+01 0.357E-03 0.101E-02 -.825E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31608 9.58128 10.21138 -0.442188 -0.157728 -0.023070
6.79742 11.25663 9.15518 0.040736 0.111177 0.067564
7.32080 12.40064 9.61187 0.004818 -0.227662 0.102376
4.65089 7.79525 11.46336 0.248750 -0.151365 0.108835
24.53306 10.06442 9.66407 -0.191049 -0.113513 0.106670
4.15150 11.43591 10.35210 0.384900 0.115402 0.161077
6.30301 11.25845 8.17026 0.098686 -0.162113 0.003144
7.10763 13.31630 9.06071 0.162148 0.249405 -0.160506
7.90512 12.52190 10.53246 -0.131306 -0.213428 -0.086126
4.71638 6.81217 11.96238 0.128352 0.092569 -0.176417
4.38711 8.55032 12.21857 -0.047132 -0.020626 0.002006
3.86396 7.77273 10.70080 -0.120094 -0.056319 -0.038692
25.33455 9.33518 9.71867 0.134772 -0.020637 -0.006985
24.01459 10.21719 8.72237 0.009098 0.070011 -0.088311
24.07768 10.42337 10.58531 0.050011 0.060367 -0.009647
3.07266 11.28536 10.28069 -0.240228 0.040869 -0.054194
4.39816 11.92223 11.31247 -0.141148 0.058808 -0.098372
4.51031 12.08868 9.53855 -0.138079 -0.054242 0.022053
5.92755 8.08883 10.86523 -0.011970 0.281941 -0.089857
7.88687 9.48254 9.98085 0.296011 0.054016 0.037484
4.75246 10.14973 10.31371 -0.095088 0.043066 0.220970
-----------------------------------------------------------------------------------
total drift: -0.013923 0.019690 -0.005185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.8544805961 eV
energy without entropy= -110.8663754711 energy(sigma->0) = -110.85844555
d Force = 0.1913659E-01[ 0.447E-02, 0.338E-01] d Energy = 0.1904873E-01 0.879E-04
d Force = 0.9134324E+01[ 0.924E+01, 0.903E+01] d Ewald = 0.9134226E+01 0.985E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1352934E-01 (-0.2009522E+00)
number of electron 54.0000031 magnetization 2.0000010
augmentation part 2.3878114 magnetization 0.1969998
free energy = -0.110868001831E+03 energy without entropy= -0.110880066378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3049630E-02 (-0.4631396E-02)
number of electron 54.0000031 magnetization 2.0000010
augmentation part 2.3885285 magnetization 0.1973355
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8307
0.8307
free energy = -0.110871051461E+03 energy without entropy= -0.110882835489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.6082801E-06 (-0.1525506E-03)
number of electron 54.0000031 magnetization 2.0000010
augmentation part 2.3873836 magnetization 0.1971537
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
1.2531 0.6808
free energy = -0.110871050853E+03 energy without entropy= -0.110883001846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8931956E-04 (-0.6927961E-04)
number of electron 54.0000031 magnetization 2.0000010
augmentation part 2.3878402 magnetization 0.1968914
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
2.1616 0.8606 0.7090
free energy = -0.110871140172E+03 energy without entropy= -0.110883127077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1924770E-03 (-0.2120379E-04)
number of electron 54.0000031 magnetization 2.0000010
augmentation part 2.3884203 magnetization 0.1972941
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
2.3205 0.8582 0.5602 0.5602
free energy = -0.110871332649E+03 energy without entropy= -0.110883122824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2353913E-04 (-0.7208776E-05)
number of electron 54.0000031 magnetization 2.0000010
augmentation part 2.3878501 magnetization 0.1971638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
2.3911 0.8725 0.8725 0.5932 0.5932
free energy = -0.110871356188E+03 energy without entropy= -0.110883258273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2129355E-04 (-0.1349276E-05)
number of electron 54.0000031 magnetization 2.0000010
augmentation part 2.3877575 magnetization 0.1971180
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
2.3992 1.0445 1.0445 0.5970 0.5970 0.6389
free energy = -0.110871377482E+03 energy without entropy= -0.110883307365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2933037E-04 (-0.7438452E-06)
number of electron 54.0000031 magnetization 2.0000010
augmentation part 2.3878031 magnetization 0.1971333
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.4162 1.2387 1.2387 0.6333 0.6333 0.6748 0.6748
free energy = -0.110871406812E+03 energy without entropy= -0.110883320286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1598653E-04 (-0.1758792E-06)
number of electron 54.0000031 magnetization 2.0000010
augmentation part 2.3877858 magnetization 0.1971417
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.4762 1.5703 1.1510 0.8295 0.8295 0.6094 0.6094 0.6170
free energy = -0.110871422799E+03 energy without entropy= -0.110883336187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1776276E-04 (-0.9163795E-07)
number of electron 54.0000031 magnetization 2.0000010
augmentation part 2.3878176 magnetization 0.1971538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
2.5519 1.6536 1.2159 0.9171 0.9171 0.6093 0.6093 0.7672 0.6098
free energy = -0.110871440561E+03 energy without entropy= -0.110883349201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1140676E-04 (-0.3481518E-07)
number of electron 54.0000031 magnetization 2.0000010
augmentation part 2.3878235 magnetization 0.1971503
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
2.5805 1.8446 1.1894 1.1894 0.8480 0.8480 0.6063 0.6063 0.6904 0.6109
free energy = -0.110871451968E+03 energy without entropy= -0.110883362016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9156640E-05 (-0.1779329E-07)
number of electron 54.0000031 magnetization 2.0000010
augmentation part 2.3878235 magnetization 0.1971503
free energy = -0.110871461125E+03 energy without entropy= -0.110883371940E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5534 2 -59.3588 3 -59.1098 4 -59.5326 5 -58.3484
6 -60.0790 7 -42.6384 8 -42.4625 9 -42.3860 10 -41.8574
11 -41.9007 12 -41.8680 13 -41.9605 14 -41.9504 15 -41.9478
16 -42.3875 17 -42.3633 18 -42.3302 19 -80.4909 20 -79.7560
21 -81.1751
E-fermi : -5.1479 XC(G=0): -0.2703 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9836 1.00000
2 -24.8983 1.00000
3 -23.3079 1.00000
4 -19.2119 1.00000
5 -17.4802 1.00000
6 -16.7485 1.00000
7 -16.7002 1.00000
8 -14.5458 1.00000
9 -13.2199 1.00000
10 -11.9817 1.00000
11 -11.6615 1.00000
12 -11.4357 1.00000
13 -11.3693 1.00000
14 -10.7326 1.00000
15 -10.6230 1.00000
16 -10.3630 1.00000
17 -10.0113 1.00000
18 -10.0052 1.00000
19 -9.4752 1.00000
20 -8.2754 1.00000
21 -8.0646 1.00000
22 -7.8099 1.00000
23 -7.4206 1.00000
24 -7.2737 1.00000
25 -7.1028 1.00000
26 -6.7098 1.00000
27 -5.3368 1.01838
28 -5.3016 0.98162
29 -1.7087 -0.00000
30 -1.4474 -0.00000
31 -1.2186 -0.00000
32 -0.5909 -0.00000
33 -0.3918 -0.00000
34 -0.2769 -0.00000
35 -0.0017 -0.00000
36 0.0273 -0.00000
37 0.1681 -0.00000
38 0.2570 0.00000
39 0.2924 0.00000
40 0.3225 0.00000
41 0.3560 0.00000
42 0.3899 0.00000
43 0.4073 0.00000
44 0.4932 0.00000
45 0.5276 0.00000
46 0.5454 0.00000
47 0.5659 0.00000
48 0.5985 0.00000
49 0.6185 0.00000
50 0.6243 0.00000
51 0.6375 0.00000
52 0.6818 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9230 1.00000
2 -24.8767 1.00000
3 -22.5646 1.00000
4 -19.0114 1.00000
5 -17.4549 1.00000
6 -16.7368 1.00000
7 -15.7391 1.00000
8 -14.3276 1.00000
9 -13.1764 1.00000
10 -11.9195 1.00000
11 -11.5500 1.00000
12 -11.3887 1.00000
13 -11.2581 1.00000
14 -10.7310 1.00000
15 -10.4463 1.00000
16 -10.3169 1.00000
17 -9.7613 1.00000
18 -9.7551 1.00000
19 -9.1785 1.00000
20 -8.0580 1.00000
21 -7.8468 1.00000
22 -7.4506 1.00000
23 -7.2197 1.00000
24 -7.1685 1.00000
25 -6.9220 1.00000
26 -6.5884 1.00000
27 -4.1933 -0.00000
28 -2.6396 -0.00000
29 -1.5596 -0.00000
30 -1.2453 -0.00000
31 -1.1176 -0.00000
32 -0.5426 -0.00000
33 -0.2794 -0.00000
34 -0.1318 -0.00000
35 0.0285 -0.00000
36 0.0548 -0.00000
37 0.2190 0.00000
38 0.2591 0.00000
39 0.2996 0.00000
40 0.3633 0.00000
41 0.4000 0.00000
42 0.4250 0.00000
43 0.4490 0.00000
44 0.4906 0.00000
45 0.5210 0.00000
46 0.5422 0.00000
47 0.5749 0.00000
48 0.6060 0.00000
49 0.6349 0.00000
50 0.6492 0.00000
51 0.6612 0.00000
52 0.6964 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.716 27.515 0.004 -0.000 -0.017 0.007 -0.000 -0.032
27.515 38.405 0.005 -0.000 -0.024 0.010 -0.000 -0.045
0.004 0.005 4.359 0.003 0.000 8.133 0.006 0.000
-0.000 -0.000 0.003 4.364 0.001 0.006 8.143 0.002
-0.017 -0.024 0.000 0.001 4.361 0.000 0.002 8.136
0.007 0.010 8.133 0.006 0.000 15.185 0.010 0.000
-0.000 -0.000 0.006 8.143 0.002 0.010 15.202 0.004
-0.032 -0.045 0.000 0.002 8.136 0.000 0.004 15.190
pseudopotential strength for first ion, spin component: 2
19.718 27.518 0.003 0.001 -0.016 0.006 0.001 -0.030
27.518 38.409 0.004 0.001 -0.022 0.008 0.001 -0.041
0.003 0.004 4.359 0.004 0.000 8.133 0.007 0.001
0.001 0.001 0.004 4.365 0.001 0.007 8.144 0.002
-0.016 -0.022 0.000 0.001 4.363 0.001 0.002 8.141
0.006 0.008 8.133 0.007 0.001 15.185 0.013 0.001
0.001 0.001 0.007 8.144 0.002 0.013 15.204 0.003
-0.030 -0.041 0.001 0.002 8.141 0.001 0.003 15.198
total augmentation occupancy for first ion, spin component: 1
10.846 -5.622 -0.815 0.292 0.278 0.345 -0.120 -0.142
-5.622 3.144 0.527 -0.192 -0.055 -0.214 0.075 0.060
-0.815 0.527 4.834 -1.208 -0.426 -1.490 0.435 0.161
0.292 -0.192 -1.208 2.512 -0.995 0.435 -0.642 0.365
0.278 -0.055 -0.426 -0.995 7.617 0.162 0.365 -2.568
0.345 -0.214 -1.490 0.435 0.162 0.484 -0.155 -0.061
-0.120 0.075 0.435 -0.642 0.365 -0.155 0.177 -0.135
-0.142 0.060 0.161 0.365 -2.568 -0.061 -0.135 0.902
total augmentation occupancy for first ion, spin component: 2
0.062 -0.048 0.037 -0.030 0.027 -0.018 0.014 -0.013
-0.048 0.035 -0.021 0.018 -0.033 0.012 -0.009 0.011
0.037 -0.021 0.026 -0.028 -0.002 -0.011 0.007 -0.002
-0.030 0.018 -0.028 0.003 -0.006 0.007 -0.006 0.005
0.027 -0.033 -0.002 -0.006 0.021 -0.003 0.005 -0.018
-0.018 0.012 -0.011 0.007 -0.003 0.004 -0.003 0.001
0.014 -0.009 0.007 -0.006 0.005 -0.003 0.003 -0.003
-0.013 0.011 -0.002 0.005 -0.018 0.001 -0.003 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1267.66442 2021.72777 404.19871 46.77335 -599.79440 -371.38395
Hartree 1804.54188 2539.75128 1261.35448 62.15764 -479.26827 -305.90476
E(xc) -214.19044 -213.79063 -214.34196 -0.13167 -0.18767 0.16045
Local -3633.89274 -5122.50224 -2239.22607 -116.82605 1076.37108 679.83048
n-local -83.06142 -88.70736 -97.37055 -1.79324 -3.92264 -4.09591
augment 13.41256 13.79211 15.75540 0.62743 0.78394 0.60007
Kinetic 841.59104 845.65218 865.14567 8.56153 6.49399 0.64786
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9905622 -3.1327394 -3.5401655 -0.6310014 0.4760380 -0.1457674
in kB -0.3992842 -0.4182670 -0.4726644 -0.0842480 0.0635581 -0.0194621
external PRESSURE = -0.4300719 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.442E+02 0.292E+01 0.205E+02 0.508E+02 -.473E+01 -.203E+02 -.666E+01 0.166E+01 -.310E+00 -.500E-03 -.703E-03 -.310E-03
-.394E+02 -.188E+02 0.124E+03 0.385E+02 0.165E+02 -.122E+03 0.785E+00 0.207E+01 -.139E+01 -.242E-03 -.392E-03 -.518E-03
-.106E+03 -.179E+03 -.754E+01 0.107E+03 0.179E+03 0.791E+01 -.126E+01 -.561E+00 -.298E+00 0.384E-04 0.412E-04 -.653E-03
0.142E+03 0.136E+03 -.105E+03 -.147E+03 -.137E+03 0.107E+03 0.589E+01 0.139E+01 -.258E+01 -.713E-03 -.104E-02 -.804E-04
0.916E+01 -.903E+01 0.219E+01 -.872E+01 0.967E+01 -.227E+01 -.580E+00 -.794E+00 0.122E+00 0.240E-03 0.262E-03 -.651E-04
0.151E+03 -.172E+03 -.134E+02 -.154E+03 0.178E+03 0.134E+02 0.315E+01 -.659E+01 0.138E+00 -.118E-03 -.717E-03 -.388E-03
0.161E+02 -.957E+01 0.807E+02 -.183E+02 0.942E+01 -.856E+02 0.236E+01 -.661E-02 0.496E+01 -.437E-04 -.711E-04 -.181E-03
-.352E+01 -.717E+02 0.320E+02 0.262E+01 0.765E+02 -.350E+02 0.109E+01 -.473E+01 0.285E+01 0.636E-04 0.165E-04 -.191E-03
-.482E+02 -.334E+02 -.497E+02 0.511E+02 0.338E+02 0.545E+02 -.310E+01 -.577E+00 -.474E+01 0.127E-05 0.270E-04 -.135E-03
0.112E+02 0.738E+02 -.411E+02 -.107E+02 -.788E+02 0.435E+02 -.351E+00 0.504E+01 -.255E+01 -.122E-03 -.170E-03 -.481E-04
0.356E+02 -.175E+02 -.700E+02 -.370E+02 0.214E+02 0.739E+02 0.140E+01 -.388E+01 -.388E+01 -.987E-04 -.314E-03 -.477E-04
0.689E+02 0.310E+02 0.321E+02 -.730E+02 -.311E+02 -.361E+02 0.409E+01 0.968E-01 0.393E+01 -.350E-04 -.246E-03 -.595E-06
-.323E+02 0.334E+02 -.209E+01 0.367E+02 -.372E+02 0.237E+01 -.427E+01 0.387E+01 -.284E+00 0.906E-04 0.278E-04 -.129E-04
0.268E+02 -.756E+01 0.439E+02 -.295E+02 0.845E+01 -.490E+02 0.274E+01 -.822E+00 0.501E+01 0.415E-04 0.699E-04 -.458E-04
0.240E+02 -.171E+02 -.423E+02 -.264E+02 0.191E+02 0.472E+02 0.241E+01 -.191E+01 -.488E+01 0.358E-04 0.817E-04 0.298E-04
0.850E+02 -.127E+02 0.403E+01 -.906E+02 0.120E+02 -.444E+01 0.562E+01 0.789E+00 0.371E+00 0.282E-04 -.213E-03 -.739E-04
0.956E+01 -.533E+02 -.639E+02 -.846E+01 0.559E+02 0.688E+02 -.122E+01 -.250E+01 -.488E+01 -.424E-04 -.144E-03 -.426E-04
0.130E+02 -.620E+02 0.466E+02 -.113E+02 0.652E+02 -.507E+02 -.180E+01 -.334E+01 0.410E+01 -.251E-04 -.166E-03 -.953E-04
-.126E+03 0.232E+03 -.307E+02 0.154E+03 -.254E+03 0.283E+02 -.279E+02 0.221E+02 0.230E+01 -.156E-02 -.175E-02 -.136E-03
-.313E+03 0.849E+02 0.263E+02 0.347E+03 -.871E+02 -.317E+02 -.338E+02 0.227E+01 0.546E+01 -.139E-02 -.410E-03 -.520E-03
0.159E+03 0.289E+02 0.126E+02 -.172E+03 -.554E+02 -.996E+01 0.136E+02 0.265E+02 -.246E+01 -.553E-03 -.162E-02 -.112E-02
-----------------------------------------------------------------------------------------------
0.379E+02 -.400E+02 -.992E+00 0.000E+00 -.114E-12 -.142E-13 -.379E+02 0.400E+02 0.994E+00 -.490E-02 -.742E-02 -.464E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31010 9.58467 10.21272 -0.048957 -0.147921 -0.092089
6.79928 11.26230 9.15026 -0.085202 -0.205002 -0.031050
7.32067 12.39915 9.61100 0.083800 0.095603 0.075222
4.64939 7.78977 11.46600 0.270026 -0.052519 -0.043684
24.53123 10.06329 9.66511 -0.137299 -0.156900 0.038157
4.15173 11.43950 10.35460 0.058891 0.104190 0.072396
6.31703 11.26144 8.15901 0.080025 -0.157589 0.028282
7.11635 13.32017 9.05734 0.192964 0.146383 -0.083691
7.90468 12.51123 10.53086 -0.118807 -0.175603 -0.030312
4.72373 6.80891 11.95846 0.126736 -0.018068 -0.112067
4.38570 8.54135 12.22123 -0.081264 0.020691 0.054603
3.86011 7.76448 10.70345 -0.075439 -0.048393 -0.007398
25.33566 9.33506 9.71858 0.095164 0.012124 -0.005606
24.01481 10.21778 8.72171 0.016733 0.066876 -0.062725
24.07825 10.42387 10.58503 0.026097 0.075048 0.032686
3.06572 11.28524 10.28106 -0.009341 0.081414 -0.031896
4.39250 11.92644 11.31309 -0.119086 0.118197 -0.045783
4.50466 12.09061 9.53579 -0.118158 -0.079860 0.058642
5.92515 8.09447 10.86797 -0.037871 0.210053 -0.090655
7.88964 9.48398 9.98201 -0.025713 0.092774 0.078579
4.75142 10.15541 10.32569 -0.093300 0.018501 0.198389
-----------------------------------------------------------------------------------
total drift: -0.008696 0.013380 -0.002840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.8714611249 eV
energy without entropy= -110.8833719403 energy(sigma->0) = -110.87543140
d Force = 0.1704754E-01[ 0.116E-01, 0.225E-01] d Energy = 0.1698053E-01 0.670E-04
d Force = 0.3373681E+01[ 0.340E+01, 0.335E+01] d Ewald = 0.3373633E+01 0.481E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016981 1 .order -0.017048 -0.022470 -0.011625
(g-gl).g = 0.596E-01 g.g = 0.646E-01 gl.gl = 0.676E-01
g(Force) = 0.646E-01 g(Stress)= 0.000E+00 ortho = 0.702E-02
gamma = 0.88208
trial = 0.31723
opt step = 0.68693 (harmonic = 0.65725) maximal distance =0.03035599
next E = -110.878129 (d E = -0.02365)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1625367E-02 (-0.2728539E+00)
number of electron 54.0000015 magnetization 2.0000010
augmentation part 2.3879994 magnetization 0.1972684
free energy = -0.110873077336E+03 energy without entropy= -0.110885188462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4209281E-02 (-0.6268080E-02)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3888494 magnetization 0.1976476
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8323
0.8323
free energy = -0.110877286617E+03 energy without entropy= -0.110889070727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2714167E-04 (-0.2036074E-03)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3875009 magnetization 0.1974622
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9739
1.2601 0.6877
free energy = -0.110877259475E+03 energy without entropy= -0.110889234834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9103450E-04 (-0.9331056E-04)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3880499 magnetization 0.1971575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
2.1692 0.8680 0.7050
free energy = -0.110877350510E+03 energy without entropy= -0.110889366612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2574730E-03 (-0.2796651E-04)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3886674 magnetization 0.1976077
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
2.3230 0.8591 0.5620 0.5620
free energy = -0.110877607983E+03 energy without entropy= -0.110889399861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3254381E-04 (-0.9209229E-05)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3880311 magnetization 0.1974683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
2.3904 0.8757 0.8757 0.5937 0.5937
free energy = -0.110877640527E+03 energy without entropy= -0.110889559495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2779728E-04 (-0.1781655E-05)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3879249 magnetization 0.1974200
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0550
2.3985 1.0487 1.0487 0.5975 0.5975 0.6387
free energy = -0.110877668324E+03 energy without entropy= -0.110889619544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4147747E-04 (-0.9602856E-06)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3879771 magnetization 0.1974353
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
2.4170 1.2449 1.2449 0.6356 0.6356 0.6717 0.6717
free energy = -0.110877709801E+03 energy without entropy= -0.110889641820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2402345E-04 (-0.2457958E-06)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3879578 magnetization 0.1974438
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.4779 1.5799 1.1485 0.8259 0.8259 0.6113 0.6113 0.6156
free energy = -0.110877733825E+03 energy without entropy= -0.110889665676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2659136E-04 (-0.1273774E-06)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3879950 magnetization 0.1974557
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
2.5518 1.6667 1.1950 0.9163 0.9163 0.6112 0.6112 0.7726 0.6095
free energy = -0.110877760416E+03 energy without entropy= -0.110889686775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1817153E-04 (-0.5010720E-07)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3880029 magnetization 0.1974517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
2.5792 1.8463 1.1917 1.1917 0.8447 0.8447 0.6078 0.6078 0.6961 0.6115
free energy = -0.110877778588E+03 energy without entropy= -0.110889706495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1506285E-04 (-0.2911116E-07)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3879957 magnetization 0.1974493
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
2.5780 1.8298 1.4967 1.4967 1.0320 0.8322 0.8322 0.6064 0.6064 0.6129
0.6764
free energy = -0.110877793650E+03 energy without entropy= -0.110889722516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2317961E-04 (-0.4098226E-07)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3879879 magnetization 0.1974500
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
2.8053 2.4418 1.5537 1.5537 0.9645 0.9645 0.8428 0.8428 0.6060 0.6060
0.6165 0.6589
free energy = -0.110877816830E+03 energy without entropy= -0.110889745055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1795460E-04 (-0.3702525E-07)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3879893 magnetization 0.1974503
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
3.4457 2.4803 1.5151 1.5151 1.1495 1.1495 0.8291 0.8291 0.6059 0.6059
0.7949 0.6188 0.6542
free energy = -0.110877834785E+03 energy without entropy= -0.110889763005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1230662E-04 (-0.2550667E-07)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3879946 magnetization 0.1974510
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
4.4769 2.4714 1.7849 1.7849 1.0898 1.0898 1.1439 0.8314 0.8314 0.6059
0.6059 0.7072 0.6220 0.6507
free energy = -0.110877847091E+03 energy without entropy= -0.110889775059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9283338E-05 (-0.1896600E-07)
number of electron 54.0000015 magnetization 2.0000011
augmentation part 2.3879946 magnetization 0.1974510
free energy = -0.110877856375E+03 energy without entropy= -0.110889784265E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5637 2 -59.3460 3 -59.1027 4 -59.5400 5 -58.3443
6 -60.0879 7 -42.6251 8 -42.4239 9 -42.3984 10 -41.9136
11 -41.9348 12 -41.8695 13 -41.9423 14 -41.9395 15 -41.9616
16 -42.3023 17 -42.3895 18 -42.3231 19 -80.4929 20 -79.7326
21 -81.1990
E-fermi : -5.1398 XC(G=0): -0.2747 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0183 1.00000
2 -24.9008 1.00000
3 -23.2397 1.00000
4 -19.2382 1.00000
5 -17.4804 1.00000
6 -16.7745 1.00000
7 -16.6938 1.00000
8 -14.5133 1.00000
9 -13.2348 1.00000
10 -11.9842 1.00000
11 -11.6695 1.00000
12 -11.4552 1.00000
13 -11.3688 1.00000
14 -10.7449 1.00000
15 -10.6203 1.00000
16 -10.3799 1.00000
17 -10.0123 1.00000
18 -9.9969 1.00000
19 -9.4586 1.00000
20 -8.2488 1.00000
21 -8.0410 1.00000
22 -7.8131 1.00000
23 -7.3922 1.00000
24 -7.2809 1.00000
25 -7.1321 1.00000
26 -6.7082 1.00000
27 -5.3294 1.01886
28 -5.2932 0.98114
29 -1.7014 -0.00000
30 -1.4275 -0.00000
31 -1.2285 -0.00000
32 -0.5924 -0.00000
33 -0.3924 -0.00000
34 -0.2768 -0.00000
35 -0.0012 -0.00000
36 0.0208 -0.00000
37 0.1679 -0.00000
38 0.2531 0.00000
39 0.2836 0.00000
40 0.3179 0.00000
41 0.3516 0.00000
42 0.3873 0.00000
43 0.4009 0.00000
44 0.4884 0.00000
45 0.5223 0.00000
46 0.5390 0.00000
47 0.5537 0.00000
48 0.5929 0.00000
49 0.6083 0.00000
50 0.6134 0.00000
51 0.6308 0.00000
52 0.6688 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9595 1.00000
2 -24.8810 1.00000
3 -22.4892 1.00000
4 -19.0385 1.00000
5 -17.4555 1.00000
6 -16.7630 1.00000
7 -15.7317 1.00000
8 -14.2981 1.00000
9 -13.1918 1.00000
10 -11.9235 1.00000
11 -11.5644 1.00000
12 -11.3995 1.00000
13 -11.2637 1.00000
14 -10.7434 1.00000
15 -10.4455 1.00000
16 -10.3343 1.00000
17 -9.7623 1.00000
18 -9.7473 1.00000
19 -9.1606 1.00000
20 -8.0523 1.00000
21 -7.8325 1.00000
22 -7.4464 1.00000
23 -7.2210 1.00000
24 -7.1350 1.00000
25 -6.9435 1.00000
26 -6.5778 1.00000
27 -4.1806 -0.00000
28 -2.6332 -0.00000
29 -1.5527 -0.00000
30 -1.2354 -0.00000
31 -1.1182 -0.00000
32 -0.5541 -0.00000
33 -0.2842 -0.00000
34 -0.1321 -0.00000
35 0.0322 -0.00000
36 0.0451 -0.00000
37 0.2165 0.00000
38 0.2560 0.00000
39 0.2950 0.00000
40 0.3592 0.00000
41 0.3992 0.00000
42 0.4263 0.00000
43 0.4532 0.00000
44 0.4952 0.00000
45 0.5248 0.00000
46 0.5466 0.00000
47 0.5729 0.00000
48 0.6039 0.00000
49 0.6333 0.00000
50 0.6445 0.00000
51 0.6603 0.00000
52 0.6893 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.715 27.515 0.004 -0.000 -0.018 0.007 -0.000 -0.033
27.515 38.404 0.005 -0.000 -0.024 0.010 -0.000 -0.046
0.004 0.005 4.359 0.003 0.000 8.133 0.006 0.000
-0.000 -0.000 0.003 4.364 0.001 0.006 8.142 0.003
-0.018 -0.024 0.000 0.001 4.360 0.000 0.003 8.135
0.007 0.010 8.133 0.006 0.000 15.184 0.010 0.000
-0.000 -0.000 0.006 8.142 0.003 0.010 15.200 0.005
-0.033 -0.046 0.000 0.003 8.135 0.000 0.005 15.188
pseudopotential strength for first ion, spin component: 2
19.718 27.518 0.003 0.000 -0.016 0.006 0.001 -0.030
27.518 38.408 0.004 0.001 -0.022 0.008 0.001 -0.042
0.003 0.004 4.359 0.004 0.000 8.133 0.007 0.001
0.000 0.001 0.004 4.364 0.001 0.007 8.143 0.002
-0.016 -0.022 0.000 0.001 4.362 0.001 0.002 8.139
0.006 0.008 8.133 0.007 0.001 15.184 0.013 0.001
0.001 0.001 0.007 8.143 0.002 0.013 15.203 0.003
-0.030 -0.042 0.001 0.002 8.139 0.001 0.003 15.196
total augmentation occupancy for first ion, spin component: 1
10.747 -5.562 -0.831 0.361 0.105 0.351 -0.147 -0.073
-5.562 3.110 0.537 -0.235 0.049 -0.217 0.091 0.020
-0.831 0.537 4.835 -1.206 -0.439 -1.492 0.433 0.167
0.361 -0.235 -1.206 2.504 -0.996 0.434 -0.639 0.366
0.105 0.049 -0.439 -0.996 7.506 0.167 0.365 -2.526
0.351 -0.217 -1.492 0.434 0.167 0.485 -0.155 -0.063
-0.147 0.091 0.433 -0.639 0.365 -0.155 0.176 -0.135
-0.073 0.020 0.167 0.366 -2.526 -0.063 -0.135 0.886
total augmentation occupancy for first ion, spin component: 2
0.060 -0.047 0.036 -0.029 0.026 -0.017 0.014 -0.012
-0.047 0.034 -0.020 0.017 -0.032 0.011 -0.009 0.010
0.036 -0.020 0.025 -0.028 -0.003 -0.010 0.007 -0.002
-0.029 0.017 -0.028 0.003 -0.005 0.007 -0.006 0.005
0.026 -0.032 -0.003 -0.005 0.019 -0.002 0.005 -0.017
-0.017 0.011 -0.010 0.007 -0.002 0.004 -0.003 0.001
0.014 -0.009 0.007 -0.006 0.005 -0.003 0.003 -0.002
-0.012 0.010 -0.002 0.005 -0.017 0.001 -0.002 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1261.47849 2021.60602 406.51823 46.77160 -600.06808 -372.58843
Hartree 1802.06329 2537.94857 1261.67324 62.13690 -479.78694 -307.17103
E(xc) -214.16850 -213.77219 -214.31609 -0.13042 -0.19047 0.15927
Local -3625.91534 -5120.09167 -2241.50064 -116.74672 1077.17107 682.41490
n-local -83.24409 -88.73292 -97.35899 -1.79437 -3.98729 -4.06430
augment 13.41940 13.78371 15.74992 0.62457 0.80337 0.59393
Kinetic 841.70064 845.63263 864.83445 8.54550 6.91229 0.59645
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7219673 -2.6816956 -3.4557418 -0.5929337 0.8539489 -0.0592138
in kB -0.4969376 -0.3580460 -0.4613926 -0.0791654 0.1140148 -0.0079059
external PRESSURE = -0.4387921 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.459E+02 0.253E+01 0.224E+02 0.522E+02 -.437E+01 -.221E+02 -.587E+01 0.170E+01 -.527E+00 0.517E-04 -.220E-04 -.495E-04
-.378E+02 -.172E+02 0.124E+03 0.369E+02 0.147E+02 -.123E+03 0.732E+00 0.195E+01 -.140E+01 -.307E-04 -.221E-06 -.212E-04
-.106E+03 -.180E+03 -.812E+01 0.107E+03 0.181E+03 0.852E+01 -.120E+01 -.441E+00 -.353E+00 -.327E-04 0.570E-05 -.401E-04
0.141E+03 0.136E+03 -.104E+03 -.147E+03 -.138E+03 0.106E+03 0.587E+01 0.150E+01 -.269E+01 -.158E-03 -.129E-03 0.670E-04
0.934E+01 -.863E+01 0.224E+01 -.888E+01 0.922E+01 -.236E+01 -.528E+00 -.797E+00 0.760E-01 0.750E-05 0.408E-04 -.776E-05
0.151E+03 -.172E+03 -.122E+02 -.154E+03 0.179E+03 0.120E+02 0.297E+01 -.666E+01 0.121E+00 -.831E-04 0.883E-04 -.174E-04
0.155E+02 -.924E+01 0.808E+02 -.177E+02 0.907E+01 -.857E+02 0.228E+01 0.125E-01 0.499E+01 -.100E-04 -.348E-05 -.170E-04
-.404E+01 -.715E+02 0.319E+02 0.325E+01 0.762E+02 -.347E+02 0.102E+01 -.468E+01 0.282E+01 -.356E-05 0.220E-05 -.136E-04
-.484E+02 -.330E+02 -.499E+02 0.514E+02 0.334E+02 0.547E+02 -.313E+01 -.516E+00 -.477E+01 -.113E-04 -.290E-05 -.209E-04
0.106E+02 0.743E+02 -.409E+02 -.100E+02 -.795E+02 0.434E+02 -.415E+00 0.512E+01 -.256E+01 -.309E-04 -.712E-04 0.280E-04
0.357E+02 -.173E+02 -.701E+02 -.372E+02 0.213E+02 0.741E+02 0.140E+01 -.390E+01 -.392E+01 -.329E-04 -.837E-05 0.357E-04
0.687E+02 0.310E+02 0.321E+02 -.728E+02 -.312E+02 -.360E+02 0.407E+01 0.115E+00 0.390E+01 -.538E-04 -.412E-04 -.170E-04
-.323E+02 0.332E+02 -.203E+01 0.366E+02 -.370E+02 0.230E+01 -.426E+01 0.384E+01 -.274E+00 -.860E-05 0.200E-04 -.321E-05
0.266E+02 -.763E+01 0.439E+02 -.293E+02 0.852E+01 -.490E+02 0.272E+01 -.830E+00 0.501E+01 0.127E-04 0.775E-05 0.167E-04
0.240E+02 -.172E+02 -.424E+02 -.264E+02 0.193E+02 0.473E+02 0.241E+01 -.194E+01 -.490E+01 0.107E-04 0.322E-05 -.205E-04
0.845E+02 -.125E+02 0.422E+01 -.897E+02 0.119E+02 -.460E+01 0.548E+01 0.787E+00 0.373E+00 0.107E-04 -.429E-05 -.216E-05
0.983E+01 -.535E+02 -.639E+02 -.873E+01 0.562E+02 0.689E+02 -.120E+01 -.253E+01 -.493E+01 -.163E-04 -.208E-04 -.321E-04
0.132E+02 -.616E+02 0.469E+02 -.116E+02 0.648E+02 -.510E+02 -.175E+01 -.332E+01 0.412E+01 -.120E-04 -.138E-04 0.671E-05
-.125E+03 0.231E+03 -.307E+02 0.153E+03 -.253E+03 0.285E+02 -.279E+02 0.218E+02 0.212E+01 0.592E-04 0.897E-05 -.838E-04
-.311E+03 0.850E+02 0.261E+02 0.345E+03 -.871E+02 -.314E+02 -.335E+02 0.230E+01 0.541E+01 -.132E-03 -.611E-04 -.321E-04
0.158E+03 0.283E+02 0.942E+01 -.172E+03 -.549E+02 -.619E+01 0.137E+02 0.266E+02 -.306E+01 -.488E-04 0.140E-03 0.614E-04
-----------------------------------------------------------------------------------------------
0.371E+02 -.401E+02 0.443E+00 -.284E-13 0.142E-13 0.826E-13 -.371E+02 0.401E+02 -.437E+00 -.512E-03 -.612E-04 -.163E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30313 9.58863 10.21428 0.387957 -0.141071 -0.163855
6.80145 11.26890 9.14453 -0.238774 -0.575163 -0.157419
7.32053 12.39742 9.61000 0.183026 0.479505 0.050509
4.64764 7.78338 11.46907 0.292688 0.064511 -0.221488
24.52910 10.06199 9.66631 -0.072087 -0.207031 -0.044876
4.15199 11.44368 10.35752 -0.305679 0.096655 -0.033947
6.33337 11.26491 8.14591 0.061265 -0.152255 0.062315
7.12651 13.32468 9.05342 0.226205 0.025983 0.005580
7.90416 12.49880 10.52899 -0.105323 -0.132633 0.033129
4.73230 6.80512 11.95389 0.127262 -0.148222 -0.038348
4.38405 8.53089 12.22432 -0.120785 0.067962 0.116785
3.85562 7.75488 10.70655 -0.023406 -0.039127 0.028812
25.33696 9.33493 9.71847 0.049182 0.049497 -0.004162
24.01505 10.21847 8.72095 0.025611 0.062775 -0.033007
24.07890 10.42444 10.58471 -0.001675 0.092241 0.082150
3.05762 11.28509 10.28150 0.246011 0.127407 -0.006495
4.38591 11.93135 11.31382 -0.094263 0.187650 0.015732
4.49808 12.09285 9.53257 -0.094878 -0.111265 0.102481
5.92234 8.10103 10.87116 -0.070675 0.124646 -0.089838
7.89288 9.48566 9.98337 -0.380704 0.136245 0.122978
4.75021 10.16202 10.33966 -0.090959 -0.008310 0.172967
-----------------------------------------------------------------------------------
total drift: -0.003392 0.014136 0.005105
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.8778563746 eV
energy without entropy= -110.8897842653 energy(sigma->0) = -110.88183234
d Force = 0.6370699E-02[-0.806E-03, 0.135E-01] d Energy = 0.6395250E-02-0.246E-04
d Force = 0.3988177E+01[ 0.402E+01, 0.396E+01] d Ewald = 0.3988105E+01 0.721E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8825251E-02 (-0.1261071E+00)
number of electron 54.0000010 magnetization 2.0000012
augmentation part 2.3892218 magnetization 0.1976726
free energy = -0.110886672342E+03 energy without entropy= -0.110898474360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1742207E-02 (-0.2850488E-02)
number of electron 54.0000010 magnetization 2.0000012
augmentation part 2.3874359 magnetization 0.1975171
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8033
0.8033
free energy = -0.110888414549E+03 energy without entropy= -0.110900353515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2711512E-03 (-0.7573559E-04)
number of electron 54.0000010 magnetization 2.0000012
augmentation part 2.3880911 magnetization 0.1975253
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
1.3468 0.7723
free energy = -0.110888685700E+03 energy without entropy= -0.110900560835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4645267E-04 (-0.3372180E-04)
number of electron 54.0000010 magnetization 2.0000012
augmentation part 2.3882367 magnetization 0.1976306
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
2.2174 0.9065 0.6853
free energy = -0.110888732153E+03 energy without entropy= -0.110900605387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1079307E-03 (-0.1141020E-04)
number of electron 54.0000010 magnetization 2.0000012
augmentation part 2.3882202 magnetization 0.1974633
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
2.3313 0.8632 0.6062 0.6062
free energy = -0.110888840083E+03 energy without entropy= -0.110900782862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2887016E-04 (-0.2180309E-05)
number of electron 54.0000010 magnetization 2.0000012
augmentation part 2.3883968 magnetization 0.1974882
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0650
2.3431 0.8779 0.8779 0.6130 0.6130
free energy = -0.110888868953E+03 energy without entropy= -0.110900764531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2900404E-04 (-0.6145204E-06)
number of electron 54.0000010 magnetization 2.0000012
augmentation part 2.3882669 magnetization 0.1974972
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
2.3806 1.1756 1.1756 0.6431 0.6431 0.6364
free energy = -0.110888897958E+03 energy without entropy= -0.110900791713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2357654E-04 (-0.2663757E-06)
number of electron 54.0000010 magnetization 2.0000012
augmentation part 2.3882022 magnetization 0.1974901
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.4293 1.3423 1.3423 0.6618 0.6618 0.7555 0.6387
free energy = -0.110888921534E+03 energy without entropy= -0.110900823167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1550082E-04 (-0.8234210E-07)
number of electron 54.0000010 magnetization 2.0000012
augmentation part 2.3882316 magnetization 0.1974925
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
2.4826 1.8663 1.1243 1.1243 0.6305 0.6305 0.7623 0.6013
free energy = -0.110888937035E+03 energy without entropy= -0.110900834723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1156274E-04 (-0.4453592E-07)
number of electron 54.0000010 magnetization 2.0000012
augmentation part 2.3882386 magnetization 0.1974884
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
2.5488 1.9022 1.1492 1.1492 0.8732 0.6352 0.6352 0.7347 0.6044
free energy = -0.110888948598E+03 energy without entropy= -0.110900848498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6715791E-05 (-0.1586640E-07)
number of electron 54.0000010 magnetization 2.0000012
augmentation part 2.3882386 magnetization 0.1974884
free energy = -0.110888955313E+03 energy without entropy= -0.110900856331E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5593 2 -59.3468 3 -59.1050 4 -59.5417 5 -58.3525
6 -60.0762 7 -42.6339 8 -42.4239 9 -42.4183 10 -41.9215
11 -41.9215 12 -41.8554 13 -41.9449 14 -41.9427 15 -41.9670
16 -42.2770 17 -42.3856 18 -42.3186 19 -80.4977 20 -79.7308
21 -81.1840
E-fermi : -5.1423 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 -26.0069 1.00000
2 -24.9105 1.00000
3 -23.2369 1.00000
4 -19.2152 1.00000
5 -17.4673 1.00000
6 -16.7764 1.00000
7 -16.6962 1.00000
8 -14.5153 1.00000
9 -13.2280 1.00000
10 -11.9855 1.00000
11 -11.6630 1.00000
12 -11.4555 1.00000
13 -11.3607 1.00000
14 -10.7430 1.00000
15 -10.6032 1.00000
16 -10.3766 1.00000
17 -10.0188 1.00000
18 -10.0015 1.00000
19 -9.4696 1.00000
20 -8.2390 1.00000
21 -8.0343 1.00000
22 -7.8102 1.00000
23 -7.3788 1.00000
24 -7.2756 1.00000
25 -7.1220 1.00000
26 -6.7090 1.00000
27 -5.3308 1.01810
28 -5.2963 0.98190
29 -1.6969 -0.00000
30 -1.4385 -0.00000
31 -1.2295 -0.00000
32 -0.5880 -0.00000
33 -0.3961 -0.00000
34 -0.2735 -0.00000
35 0.0072 -0.00000
36 0.0278 -0.00000
37 0.1657 -0.00000
38 0.2528 0.00000
39 0.2752 0.00000
40 0.3175 0.00000
41 0.3477 0.00000
42 0.3903 0.00000
43 0.4081 0.00000
44 0.4965 0.00000
45 0.5290 0.00000
46 0.5389 0.00000
47 0.5549 0.00000
48 0.5912 0.00000
49 0.6085 0.00000
50 0.6150 0.00000
51 0.6325 0.00000
52 0.6634 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9487 1.00000
2 -24.8906 1.00000
3 -22.4856 1.00000
4 -19.0147 1.00000
5 -17.4425 1.00000
6 -16.7649 1.00000
7 -15.7336 1.00000
8 -14.3002 1.00000
9 -13.1852 1.00000
10 -11.9246 1.00000
11 -11.5566 1.00000
12 -11.3987 1.00000
13 -11.2601 1.00000
14 -10.7413 1.00000
15 -10.4348 1.00000
16 -10.3271 1.00000
17 -9.7693 1.00000
18 -9.7523 1.00000
19 -9.1686 1.00000
20 -8.0437 1.00000
21 -7.8250 1.00000
22 -7.4375 1.00000
23 -7.2134 1.00000
24 -7.1281 1.00000
25 -6.9328 1.00000
26 -6.5783 1.00000
27 -4.1847 -0.00000
28 -2.6373 -0.00000
29 -1.5371 -0.00000
30 -1.2516 -0.00000
31 -1.1200 -0.00000
32 -0.5465 -0.00000
33 -0.2839 -0.00000
34 -0.1394 -0.00000
35 0.0277 -0.00000
36 0.0466 -0.00000
37 0.2152 0.00000
38 0.2474 0.00000
39 0.2905 0.00000
40 0.3605 0.00000
41 0.3964 0.00000
42 0.4237 0.00000
43 0.4606 0.00000
44 0.5024 0.00000
45 0.5283 0.00000
46 0.5410 0.00000
47 0.5737 0.00000
48 0.5972 0.00000
49 0.6191 0.00000
50 0.6390 0.00000
51 0.6464 0.00000
52 0.6840 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.715 27.514 0.004 -0.000 -0.017 0.007 -0.000 -0.033
27.514 38.403 0.005 -0.000 -0.024 0.009 -0.001 -0.045
0.004 0.005 4.359 0.003 0.000 8.132 0.006 0.000
-0.000 -0.000 0.003 4.364 0.001 0.006 8.141 0.003
-0.017 -0.024 0.000 0.001 4.360 0.000 0.003 8.135
0.007 0.009 8.132 0.006 0.000 15.183 0.010 0.001
-0.000 -0.001 0.006 8.141 0.003 0.010 15.200 0.005
-0.033 -0.045 0.000 0.003 8.135 0.001 0.005 15.187
pseudopotential strength for first ion, spin component: 2
19.717 27.517 0.003 0.000 -0.016 0.005 0.001 -0.030
27.517 38.407 0.004 0.001 -0.022 0.008 0.001 -0.042
0.003 0.004 4.359 0.004 0.000 8.133 0.007 0.001
0.000 0.001 0.004 4.364 0.001 0.007 8.143 0.002
-0.016 -0.022 0.000 0.001 4.362 0.001 0.002 8.139
0.005 0.008 8.133 0.007 0.001 15.184 0.013 0.001
0.001 0.001 0.007 8.143 0.002 0.013 15.202 0.003
-0.030 -0.042 0.001 0.002 8.139 0.001 0.003 15.195
total augmentation occupancy for first ion, spin component: 1
10.744 -5.561 -0.857 0.393 0.113 0.361 -0.160 -0.076
-5.561 3.109 0.553 -0.256 0.043 -0.223 0.099 0.022
-0.857 0.553 4.846 -1.211 -0.429 -1.496 0.435 0.163
0.393 -0.256 -1.211 2.513 -1.008 0.436 -0.642 0.370
0.113 0.043 -0.429 -1.008 7.484 0.163 0.370 -2.517
0.361 -0.223 -1.496 0.436 0.163 0.487 -0.155 -0.061
-0.160 0.099 0.435 -0.642 0.370 -0.155 0.177 -0.137
-0.076 0.022 0.163 0.370 -2.517 -0.061 -0.137 0.883
total augmentation occupancy for first ion, spin component: 2
0.059 -0.047 0.036 -0.029 0.025 -0.017 0.014 -0.012
-0.047 0.034 -0.020 0.016 -0.032 0.011 -0.009 0.010
0.036 -0.020 0.024 -0.027 -0.003 -0.010 0.007 -0.002
-0.029 0.016 -0.027 0.004 -0.005 0.007 -0.006 0.005
0.025 -0.032 -0.003 -0.005 0.018 -0.002 0.005 -0.017
-0.017 0.011 -0.010 0.007 -0.002 0.004 -0.003 0.001
0.014 -0.009 0.007 -0.006 0.005 -0.003 0.003 -0.002
-0.012 0.010 -0.002 0.005 -0.017 0.001 -0.002 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1258.67327 2020.39387 408.41660 46.85854 -601.72381 -373.89843
Hartree 1800.45064 2537.17136 1262.15789 62.06202 -480.22885 -307.98011
E(xc) -214.15615 -213.75949 -214.29652 -0.13165 -0.19513 0.15707
Local -3621.63594 -5118.25640 -2243.61289 -116.76828 1078.91062 684.48484
n-local -83.27838 -88.72789 -97.35169 -1.75449 -4.02706 -4.06955
augment 13.43491 13.79723 15.75148 0.61489 0.82167 0.59142
Kinetic 841.68007 845.58447 864.58719 8.44886 7.25362 0.64988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8874421 -2.8527078 -3.4037929 -0.6701056 0.8110756 -0.0648686
in kB -0.5190310 -0.3808787 -0.4544567 -0.0894690 0.1082906 -0.0086609
external PRESSURE = -0.4514554 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.456E+02 0.219E+01 0.237E+02 0.518E+02 -.405E+01 -.232E+02 -.588E+01 0.179E+01 -.598E+00 0.133E-02 -.702E-03 -.974E-03
-.374E+02 -.175E+02 0.124E+03 0.364E+02 0.151E+02 -.123E+03 0.811E+00 0.199E+01 -.136E+01 0.119E-02 -.519E-03 -.604E-03
-.105E+03 -.180E+03 -.794E+01 0.106E+03 0.180E+03 0.825E+01 -.123E+01 -.543E+00 -.422E+00 0.837E-03 -.673E-03 -.974E-03
0.141E+03 0.137E+03 -.103E+03 -.147E+03 -.138E+03 0.106E+03 0.585E+01 0.157E+01 -.272E+01 0.559E-03 -.111E-02 -.573E-03
0.963E+01 -.822E+01 0.219E+01 -.920E+01 0.878E+01 -.231E+01 -.499E+00 -.765E+00 0.654E-01 0.281E-03 0.474E-03 -.934E-04
0.151E+03 -.173E+03 -.113E+02 -.154E+03 0.179E+03 0.111E+02 0.292E+01 -.667E+01 0.145E+00 0.842E-03 -.677E-03 -.972E-03
0.151E+02 -.917E+01 0.809E+02 -.173E+02 0.901E+01 -.860E+02 0.224E+01 0.689E-02 0.504E+01 0.308E-03 -.114E-03 -.155E-03
-.435E+01 -.714E+02 0.319E+02 0.360E+01 0.760E+02 -.347E+02 0.983E+00 -.467E+01 0.283E+01 0.252E-03 -.105E-03 -.221E-03
-.485E+02 -.326E+02 -.501E+02 0.515E+02 0.330E+02 0.551E+02 -.315E+01 -.453E+00 -.481E+01 0.188E-03 -.120E-03 -.260E-03
0.102E+02 0.745E+02 -.407E+02 -.967E+01 -.798E+02 0.432E+02 -.444E+00 0.514E+01 -.255E+01 0.161E-03 -.291E-03 -.102E-03
0.358E+02 -.171E+02 -.701E+02 -.373E+02 0.210E+02 0.741E+02 0.141E+01 -.388E+01 -.392E+01 0.129E-03 -.316E-03 -.854E-04
0.686E+02 0.311E+02 0.320E+02 -.727E+02 -.313E+02 -.358E+02 0.407E+01 0.130E+00 0.386E+01 0.130E-03 -.290E-03 -.157E-03
-.324E+02 0.331E+02 -.201E+01 0.367E+02 -.368E+02 0.227E+01 -.427E+01 0.382E+01 -.270E+00 0.210E-03 -.357E-04 -.157E-04
0.265E+02 -.775E+01 0.439E+02 -.292E+02 0.865E+01 -.490E+02 0.271E+01 -.845E+00 0.501E+01 -.299E-04 0.148E-03 -.212E-03
0.239E+02 -.174E+02 -.423E+02 -.263E+02 0.194E+02 0.473E+02 0.239E+01 -.195E+01 -.490E+01 -.220E-04 0.190E-03 0.166E-03
0.844E+02 -.124E+02 0.436E+01 -.896E+02 0.117E+02 -.474E+01 0.545E+01 0.795E+00 0.378E+00 -.591E-04 -.142E-03 -.191E-03
0.993E+01 -.537E+02 -.639E+02 -.884E+01 0.564E+02 0.688E+02 -.119E+01 -.254E+01 -.495E+01 0.170E-03 -.230E-04 -.669E-04
0.133E+02 -.614E+02 0.472E+02 -.116E+02 0.646E+02 -.512E+02 -.173E+01 -.331E+01 0.414E+01 0.253E-03 -.657E-04 -.296E-03
-.125E+03 0.230E+03 -.307E+02 0.153E+03 -.252E+03 0.286E+02 -.279E+02 0.216E+02 0.202E+01 0.157E-02 -.194E-02 -.125E-02
-.311E+03 0.849E+02 0.258E+02 0.344E+03 -.871E+02 -.310E+02 -.335E+02 0.231E+01 0.538E+01 0.967E-03 -.886E-03 -.122E-02
0.157E+03 0.276E+02 0.700E+01 -.171E+03 -.543E+02 -.334E+01 0.136E+02 0.266E+02 -.351E+01 0.184E-02 -.178E-02 -.238E-02
-----------------------------------------------------------------------------------------------
0.374E+02 -.401E+02 0.115E+01 -.568E-13 -.128E-12 0.977E-14 -.374E+02 0.401E+02 -.114E+01 0.111E-01 -.898E-02 -.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30164 9.59005 10.21405 0.358005 -0.062452 -0.166730
6.80105 11.26879 9.13980 -0.134258 -0.399917 -0.033078
7.32179 12.39986 9.60974 0.061244 0.249387 -0.111191
4.64870 7.77988 11.46936 0.226648 0.121849 -0.234637
24.52724 10.05965 9.66673 -0.062686 -0.206299 -0.054778
4.14991 11.44699 10.35909 -0.374662 0.064689 -0.038620
6.34399 11.26596 8.13820 0.024720 -0.153897 0.015103
7.13450 13.32768 9.05101 0.229903 0.010701 0.027268
7.90306 12.49008 10.52807 -0.067967 -0.090035 0.108770
4.73857 6.80166 11.95076 0.131598 -0.179086 -0.019517
4.38213 8.52487 12.22711 -0.118471 0.050810 0.104080
3.85265 7.74860 10.70869 0.023032 -0.030730 0.050160
25.33814 9.33521 9.71837 0.032714 0.059270 -0.003963
24.01539 10.21937 8.72024 0.030946 0.057722 -0.017598
24.07930 10.42547 10.58512 0.000010 0.086346 0.074852
3.05439 11.28594 10.28173 0.285774 0.136204 0.001167
4.38111 11.93578 11.31438 -0.091202 0.220745 0.030383
4.49328 12.09344 9.53131 -0.072668 -0.107928 0.101664
5.92007 8.10604 10.87249 -0.049327 0.058165 -0.103630
7.89209 9.48771 9.98512 -0.390196 0.142052 0.122749
4.74879 10.16608 10.34963 -0.043157 -0.027595 0.147546
-----------------------------------------------------------------------------------
total drift: -0.004381 0.012097 0.003637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.8889553134 eV
energy without entropy= -110.9008563313 energy(sigma->0) = -110.89292232
d Force = 0.1112604E-01[ 0.967E-02, 0.126E-01] d Energy = 0.1109894E-01 0.271E-04
d Force = 0.2119089E+01[ 0.215E+01, 0.209E+01] d Ewald = 0.2119073E+01 0.154E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.011099 1 .order -0.011126 -0.012585 -0.009667
(g-gl).g = 0.977E-01 g.g = 0.859E-01 gl.gl = 0.646E-01
g(Force) = 0.859E-01 g(Stress)= 0.000E+00 ortho =-0.218E-02
gamma = 1.51180
trial = 0.15233
opt step = 0.60931 (harmonic = 0.65683) maximal distance =0.04250767
next E = -110.904990 (d E = -0.02713)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4734197E-02 (-0.1134370E+01)
number of electron 54.0000023 magnetization 2.0000012
augmentation part 2.3913426 magnetization 0.1979699
free energy = -0.110884214401E+03 energy without entropy= -0.110895848465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1747316E-01 (-0.2550338E-01)
number of electron 54.0000023 magnetization 2.0000012
augmentation part 2.3872750 magnetization 0.1976245
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8144
0.8144
free energy = -0.110901687565E+03 energy without entropy= -0.110913597179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1726545E-02 (-0.6703081E-03)
number of electron 54.0000023 magnetization 2.0000012
augmentation part 2.3883123 magnetization 0.1976150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
0.7851 1.3907
free energy = -0.110903414110E+03 energy without entropy= -0.110915190311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1967764E-04 (-0.2696150E-03)
number of electron 54.0000023 magnetization 2.0000012
augmentation part 2.3886434 magnetization 0.1979448
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
2.1948 0.9268 0.7033
free energy = -0.110903394432E+03 energy without entropy= -0.110915138149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9029621E-03 (-0.9708016E-04)
number of electron 54.0000023 magnetization 2.0000013
augmentation part 2.3883700 magnetization 0.1974261
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
2.3264 0.8911 0.5854 0.5854
free energy = -0.110904297395E+03 energy without entropy= -0.110916258539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1470665E-03 (-0.1703431E-04)
number of electron 54.0000023 magnetization 2.0000013
augmentation part 2.3889330 magnetization 0.1974887
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
2.3439 0.8926 0.8926 0.6129 0.6129
free energy = -0.110904444461E+03 energy without entropy= -0.110916276930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1473139E-03 (-0.4730400E-05)
number of electron 54.0000023 magnetization 2.0000013
augmentation part 2.3886096 magnetization 0.1975478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
2.3788 1.1909 1.1909 0.6450 0.6450 0.6353
free energy = -0.110904591775E+03 energy without entropy= -0.110916399254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1330298E-03 (-0.1520983E-05)
number of electron 54.0000023 magnetization 2.0000013
augmentation part 2.3885015 magnetization 0.1975294
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
2.4567 1.6683 1.1703 0.6612 0.6612 0.7276 0.6374
free energy = -0.110904724805E+03 energy without entropy= -0.110916551590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8686082E-04 (-0.6960423E-06)
number of electron 54.0000023 magnetization 2.0000013
augmentation part 2.3885835 magnetization 0.1975262
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
2.5129 1.9291 1.0494 1.0494 0.6375 0.6375 0.7537 0.6012
free energy = -0.110904811666E+03 energy without entropy= -0.110916632550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5414673E-04 (-0.2420900E-06)
number of electron 54.0000023 magnetization 2.0000013
augmentation part 2.3885907 magnetization 0.1975182
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
2.5431 1.8804 1.1865 1.1865 0.8820 0.6441 0.6441 0.7308 0.6064
free energy = -0.110904865812E+03 energy without entropy= -0.110916690898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5459171E-04 (-0.1504348E-06)
number of electron 54.0000023 magnetization 2.0000013
augmentation part 2.3885789 magnetization 0.1975131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
2.5460 1.9413 1.4618 1.4618 0.9405 0.9405 0.6383 0.6383 0.6099 0.6698
free energy = -0.110904920404E+03 energy without entropy= -0.110916748326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5867696E-04 (-0.1751836E-06)
number of electron 54.0000023 magnetization 2.0000013
augmentation part 2.3885944 magnetization 0.1975176
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
2.5963 2.5963 1.5063 1.5063 0.9612 0.9612 0.6340 0.6340 0.8005 0.6145
0.6669
free energy = -0.110904979081E+03 energy without entropy= -0.110916803707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3617772E-04 (-0.1405275E-06)
number of electron 54.0000023 magnetization 2.0000013
augmentation part 2.3885900 magnetization 0.1975093
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
3.3929 2.5315 1.5404 1.5404 0.9732 0.9732 0.7745 0.7745 0.6299 0.6299
0.6178 0.6529
free energy = -0.110905015259E+03 energy without entropy= -0.110916843224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2074953E-04 (-0.8195649E-07)
number of electron 54.0000023 magnetization 2.0000013
augmentation part 2.3885869 magnetization 0.1975050
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3585
4.5958 2.5369 1.5968 1.5968 1.2165 1.2165 0.8107 0.8107 0.6310 0.6310
0.7512 0.6410 0.6255
free energy = -0.110905036008E+03 energy without entropy= -0.110916865234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1801479E-04 (-0.7599736E-07)
number of electron 54.0000023 magnetization 2.0000013
augmentation part 2.3885925 magnetization 0.1975064
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
5.3223 2.5492 1.7803 1.5326 1.5326 0.8377 0.8377 0.9364 0.9161 0.6313
0.6313 0.7279 0.6304 0.6304
free energy = -0.110905054023E+03 energy without entropy= -0.110916882234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9825794E-05 (-0.3555797E-07)
number of electron 54.0000023 magnetization 2.0000013
augmentation part 2.3885925 magnetization 0.1975064
free energy = -0.110905063849E+03 energy without entropy= -0.110916892033E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5457 2 -59.3520 3 -59.1146 4 -59.5476 5 -58.3760
6 -60.0378 7 -42.6569 8 -42.4242 9 -42.4762 10 -41.9437
11 -41.8808 12 -41.8122 13 -41.9509 14 -41.9505 15 -41.9813
16 -42.1974 17 -42.3694 18 -42.3009 19 -80.5113 20 -79.7253
21 -81.1349
E-fermi : -5.1497 XC(G=0): -0.2823 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9685 1.00000
2 -24.9346 1.00000
3 -23.2280 1.00000
4 -19.1473 1.00000
5 -17.4243 1.00000
6 -16.7803 1.00000
7 -16.7021 1.00000
8 -14.5186 1.00000
9 -13.2044 1.00000
10 -11.9883 1.00000
11 -11.6464 1.00000
12 -11.4510 1.00000
13 -11.3307 1.00000
14 -10.7339 1.00000
15 -10.5477 1.00000
16 -10.3620 1.00000
17 -10.0363 1.00000
18 -10.0130 1.00000
19 -9.5014 1.00000
20 -8.2133 1.00000
21 -8.0083 1.00000
22 -7.8006 1.00000
23 -7.3361 1.00000
24 -7.2587 1.00000
25 -7.0918 1.00000
26 -6.7098 1.00000
27 -5.3352 1.01584
28 -5.3053 0.98416
29 -1.7054 -0.00000
30 -1.4603 -0.00000
31 -1.2241 -0.00000
32 -0.5739 -0.00000
33 -0.3972 -0.00000
34 -0.2696 -0.00000
35 0.0144 -0.00000
36 0.0209 -0.00000
37 0.1681 -0.00000
38 0.2471 0.00000
39 0.2755 0.00000
40 0.3122 0.00000
41 0.3430 0.00000
42 0.3845 0.00000
43 0.4007 0.00000
44 0.4848 0.00000
45 0.5144 0.00000
46 0.5368 0.00000
47 0.5390 0.00000
48 0.5775 0.00000
49 0.5968 0.00000
50 0.6076 0.00000
51 0.6271 0.00000
52 0.6650 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9126 1.00000
2 -24.9143 1.00000
3 -22.4751 1.00000
4 -18.9443 1.00000
5 -17.3997 1.00000
6 -16.7688 1.00000
7 -15.7381 1.00000
8 -14.3040 1.00000
9 -13.1620 1.00000
10 -11.9270 1.00000
11 -11.5329 1.00000
12 -11.3958 1.00000
13 -11.2425 1.00000
14 -10.7320 1.00000
15 -10.4029 1.00000
16 -10.2960 1.00000
17 -9.7882 1.00000
18 -9.7654 1.00000
19 -9.1923 1.00000
20 -8.0185 1.00000
21 -7.7987 1.00000
22 -7.4116 1.00000
23 -7.1895 1.00000
24 -7.1052 1.00000
25 -6.8992 1.00000
26 -6.5790 1.00000
27 -4.1977 -0.00000
28 -2.6479 -0.00000
29 -1.5012 -0.00000
30 -1.2992 -0.00000
31 -1.1186 -0.00000
32 -0.5340 -0.00000
33 -0.2774 -0.00000
34 -0.1451 -0.00000
35 0.0379 -0.00000
36 0.0554 -0.00000
37 0.2060 0.00000
38 0.2471 0.00000
39 0.2896 0.00000
40 0.3538 0.00000
41 0.3936 0.00000
42 0.4138 0.00000
43 0.4518 0.00000
44 0.4959 0.00000
45 0.5192 0.00000
46 0.5366 0.00000
47 0.5708 0.00000
48 0.5908 0.00000
49 0.6213 0.00000
50 0.6320 0.00000
51 0.6532 0.00000
52 0.6802 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.713 27.511 0.003 -0.001 -0.017 0.006 -0.001 -0.032
27.511 38.399 0.004 -0.001 -0.024 0.008 -0.002 -0.044
0.003 0.004 4.358 0.003 0.000 8.132 0.005 0.000
-0.001 -0.001 0.003 4.363 0.001 0.005 8.141 0.003
-0.017 -0.024 0.000 0.001 4.359 0.000 0.003 8.133
0.006 0.008 8.132 0.005 0.000 15.182 0.010 0.001
-0.001 -0.002 0.005 8.141 0.003 0.010 15.198 0.005
-0.032 -0.044 0.000 0.003 8.133 0.001 0.005 15.185
pseudopotential strength for first ion, spin component: 2
19.715 27.514 0.002 0.000 -0.015 0.004 0.000 -0.029
27.514 38.403 0.003 0.000 -0.021 0.006 0.000 -0.040
0.002 0.003 4.359 0.004 0.001 8.132 0.007 0.001
0.000 0.000 0.004 4.364 0.001 0.007 8.142 0.002
-0.015 -0.021 0.001 0.001 4.362 0.001 0.002 8.138
0.004 0.006 8.132 0.007 0.001 15.183 0.012 0.002
0.000 0.000 0.007 8.142 0.002 0.012 15.200 0.003
-0.029 -0.040 0.001 0.002 8.138 0.002 0.003 15.193
total augmentation occupancy for first ion, spin component: 1
10.733 -5.555 -0.937 0.489 0.143 0.392 -0.198 -0.087
-5.555 3.105 0.602 -0.317 0.024 -0.242 0.121 0.029
-0.937 0.602 4.879 -1.229 -0.395 -1.511 0.442 0.150
0.489 -0.317 -1.229 2.542 -1.042 0.443 -0.653 0.384
0.143 0.024 -0.395 -1.042 7.414 0.150 0.384 -2.490
0.392 -0.242 -1.511 0.443 0.150 0.492 -0.158 -0.056
-0.198 0.121 0.442 -0.653 0.384 -0.158 0.181 -0.142
-0.087 0.029 0.150 0.384 -2.490 -0.056 -0.142 0.872
total augmentation occupancy for first ion, spin component: 2
0.057 -0.045 0.034 -0.029 0.025 -0.016 0.014 -0.012
-0.045 0.033 -0.020 0.016 -0.032 0.011 -0.009 0.010
0.034 -0.020 0.022 -0.027 -0.003 -0.010 0.007 -0.002
-0.029 0.016 -0.027 0.005 -0.004 0.007 -0.006 0.005
0.025 -0.032 -0.003 -0.004 0.018 -0.002 0.005 -0.017
-0.016 0.011 -0.010 0.007 -0.002 0.004 -0.003 0.001
0.014 -0.009 0.007 -0.006 0.005 -0.003 0.003 -0.002
-0.012 0.010 -0.002 0.005 -0.017 0.001 -0.002 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1249.93260 2016.67173 414.17543 47.20649 -606.58923 -377.81464
Hartree 1795.40568 2534.67491 1263.65278 61.83412 -481.42847 -310.35258
E(xc) -214.11008 -213.71200 -214.22870 -0.13517 -0.20926 0.15002
Local -3608.28748 -5112.46665 -2250.07169 -116.89897 1083.88924 690.60363
n-local -83.34562 -88.69088 -97.29765 -1.63677 -4.14396 -4.07802
augment 13.48162 13.83608 15.75023 0.58529 0.87717 0.58399
Kinetic 841.57879 845.37747 863.79636 8.15359 8.29008 0.82230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4003440 -3.3651885 -3.2790985 -0.8914239 0.6855746 -0.0853158
in kB -0.5875110 -0.4493024 -0.4378081 -0.1190183 0.0915343 -0.0113909
external PRESSURE = -0.4915405 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.444E+02 0.116E+01 0.274E+02 0.506E+02 -.304E+01 -.268E+02 -.590E+01 0.206E+01 -.810E+00 -.592E-04 0.404E-04 -.851E-04
-.358E+02 -.182E+02 0.125E+03 0.350E+02 0.162E+02 -.123E+03 0.105E+01 0.211E+01 -.126E+01 -.217E-04 0.270E-04 -.102E-03
-.103E+03 -.178E+03 -.741E+01 0.104E+03 0.179E+03 0.746E+01 -.132E+01 -.833E+00 -.632E+00 0.420E-04 -.500E-05 -.122E-03
0.141E+03 0.139E+03 -.102E+03 -.147E+03 -.140E+03 0.104E+03 0.578E+01 0.176E+01 -.282E+01 -.767E-04 -.429E-04 -.958E-05
0.105E+02 -.698E+01 0.205E+01 -.101E+02 0.745E+01 -.217E+01 -.413E+00 -.670E+00 0.375E-01 0.378E-04 0.108E-03 -.183E-04
0.151E+03 -.173E+03 -.876E+01 -.154E+03 0.179E+03 0.849E+01 0.277E+01 -.670E+01 0.213E+00 0.117E-04 0.266E-04 -.420E-04
0.138E+02 -.898E+01 0.813E+02 -.160E+02 0.884E+01 -.866E+02 0.210E+01 -.108E-01 0.519E+01 0.222E-05 -.288E-05 -.390E-04
-.528E+01 -.710E+02 0.320E+02 0.464E+01 0.756E+02 -.348E+02 0.881E+00 -.466E+01 0.286E+01 0.220E-04 -.550E-05 -.374E-04
-.487E+02 -.314E+02 -.507E+02 0.520E+02 0.317E+02 0.560E+02 -.321E+01 -.256E+00 -.494E+01 0.222E-04 -.534E-05 -.444E-04
0.923E+01 0.750E+02 -.402E+02 -.855E+01 -.805E+02 0.427E+02 -.530E+00 0.520E+01 -.253E+01 0.434E-05 -.520E-04 -.107E-04
0.361E+02 -.163E+02 -.700E+02 -.376E+02 0.201E+02 0.740E+02 0.145E+01 -.382E+01 -.393E+01 0.134E-04 -.449E-05 -.372E-04
0.684E+02 0.313E+02 0.316E+02 -.723E+02 -.315E+02 -.352E+02 0.406E+01 0.173E+00 0.375E+01 0.375E-05 -.181E-04 -.211E-04
-.327E+02 0.327E+02 -.193E+01 0.369E+02 -.363E+02 0.219E+01 -.430E+01 0.376E+01 -.260E+00 -.224E-04 0.408E-04 -.807E-05
0.262E+02 -.812E+01 0.440E+02 -.288E+02 0.905E+01 -.489E+02 0.266E+01 -.893E+00 0.500E+01 0.292E-04 0.258E-04 0.156E-04
0.236E+02 -.177E+02 -.423E+02 -.259E+02 0.198E+02 0.472E+02 0.235E+01 -.200E+01 -.489E+01 0.263E-04 0.210E-04 -.250E-04
0.841E+02 -.120E+02 0.477E+01 -.891E+02 0.113E+02 -.514E+01 0.537E+01 0.820E+00 0.393E+00 0.561E-04 -.184E-04 -.227E-04
0.102E+02 -.541E+02 -.637E+02 -.917E+01 0.570E+02 0.687E+02 -.116E+01 -.256E+01 -.499E+01 0.202E-04 -.521E-04 -.771E-04
0.134E+02 -.608E+02 0.479E+02 -.118E+02 0.640E+02 -.520E+02 -.168E+01 -.328E+01 0.420E+01 0.184E-04 -.229E-04 -.787E-05
-.124E+03 0.228E+03 -.306E+02 0.152E+03 -.249E+03 0.287E+02 -.279E+02 0.209E+02 0.173E+01 -.837E-04 0.123E-03 -.624E-04
-.311E+03 0.846E+02 0.250E+02 0.344E+03 -.868E+02 -.301E+02 -.335E+02 0.234E+01 0.527E+01 0.190E-03 -.612E-04 -.130E-03
0.155E+03 0.256E+02 -.260E+00 -.169E+03 -.523E+02 0.517E+01 0.133E+02 0.266E+02 -.485E+01 -.199E-04 0.699E-04 0.226E-03
-----------------------------------------------------------------------------------------------
0.381E+02 -.400E+02 0.327E+01 -.568E-13 -.853E-13 -.266E-13 -.381E+02 0.400E+02 -.327E+01 0.216E-03 0.192E-03 -.659E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29717 9.59433 10.21335 0.263935 0.174965 -0.177529
6.79984 11.26846 9.12562 0.152977 0.094429 0.322309
7.32556 12.40720 9.60897 -0.286825 -0.386918 -0.585764
4.65188 7.76937 11.47022 0.031701 0.284831 -0.269738
24.52167 10.05264 9.66799 -0.034787 -0.202657 -0.080202
4.14367 11.45693 10.36379 -0.579445 -0.032827 -0.054286
6.37587 11.26910 8.11508 -0.071460 -0.159512 -0.113216
7.15848 13.33668 9.04380 0.241272 -0.042805 0.098412
7.89977 12.46393 10.52531 0.038838 0.029479 0.327949
4.75738 6.79130 11.94137 0.146234 -0.267059 0.033518
4.37639 8.50682 12.23548 -0.108700 -0.003450 0.064006
3.84374 7.72979 10.71511 0.164527 -0.004885 0.113563
25.34165 9.33604 9.71808 -0.018407 0.089327 -0.003111
24.01642 10.22204 8.71809 0.047362 0.041854 0.030572
24.08049 10.42857 10.58633 0.005712 0.067931 0.051583
3.04468 11.28848 10.28240 0.402859 0.162661 0.024868
4.36672 11.94908 11.31608 -0.083425 0.320054 0.073947
4.47888 12.09519 9.52755 -0.006956 -0.100490 0.101533
5.91327 8.12106 10.87647 0.012101 -0.146357 -0.138808
7.88974 9.49386 9.99036 -0.419207 0.162513 0.119209
4.74453 10.17826 10.37953 0.101695 -0.081084 0.061185
-----------------------------------------------------------------------------------
total drift: -0.002506 0.008091 -0.006706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9050638488 eV
energy without entropy= -110.9168920334 energy(sigma->0) = -110.90900658
d Force = 0.1629072E-01[ 0.358E-02, 0.290E-01] d Energy = 0.1610854E-01 0.182E-03
d Force = 0.6704332E+01[ 0.696E+01, 0.644E+01] d Ewald = 0.6704004E+01 0.328E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1501415E-01 (-0.2627458E+00)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3916166 magnetization 0.1980158
free energy = -0.110920068172E+03 energy without entropy= -0.110931666723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2420166E-02 (-0.6048836E-02)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3865817 magnetization 0.1970383
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6099
0.6099
free energy = -0.110922488338E+03 energy without entropy= -0.110934610019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1650504E-02 (-0.2554577E-03)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3888984 magnetization 0.1969292
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
1.1000 0.6219
free energy = -0.110924138842E+03 energy without entropy= -0.110935951067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2640614E-03 (-0.8040901E-04)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3899299 magnetization 0.1974512
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
0.7608 0.7608 1.5724
free energy = -0.110924402903E+03 energy without entropy= -0.110936064718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3544528E-04 (-0.5720494E-04)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3883819 magnetization 0.1969811
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0718
2.2941 0.8198 0.5866 0.5866
free energy = -0.110924438348E+03 energy without entropy= -0.110936410558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1787575E-03 (-0.2167948E-04)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3893312 magnetization 0.1971152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0160
2.3394 0.7588 0.7588 0.6116 0.6116
free energy = -0.110924617106E+03 energy without entropy= -0.110936403816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8647895E-04 (-0.2609329E-05)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3893683 magnetization 0.1971441
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
2.3708 0.9847 0.9847 0.5951 0.5951 0.6516
free energy = -0.110924703585E+03 energy without entropy= -0.110936474983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5370440E-04 (-0.4879401E-06)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3892416 magnetization 0.1971179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.4225 1.3152 1.3152 0.5961 0.5961 0.7119 0.6289
free energy = -0.110924757289E+03 energy without entropy= -0.110936542849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5048076E-04 (-0.2891679E-06)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3892576 magnetization 0.1971320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
2.4594 1.8168 1.0580 0.5890 0.5890 0.8304 0.8304 0.6187
free energy = -0.110924807770E+03 energy without entropy= -0.110936587500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2677646E-04 (-0.1479396E-06)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3892550 magnetization 0.1971266
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
2.5477 1.9019 0.9209 0.9209 0.9656 0.5927 0.5927 0.7160 0.6118
free energy = -0.110924834546E+03 energy without entropy= -0.110936616587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1698570E-04 (-0.4643282E-07)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3892466 magnetization 0.1971192
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
2.5954 2.0214 1.3279 1.3279 0.8637 0.8637 0.5889 0.5889 0.6824 0.6111
free energy = -0.110924851532E+03 energy without entropy= -0.110936636323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2627974E-04 (-0.7570671E-07)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3892537 magnetization 0.1971231
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
2.7332 2.3133 1.4392 1.4392 0.8726 0.8726 0.5891 0.5891 0.7972 0.6888
0.6148
free energy = -0.110924877812E+03 energy without entropy= -0.110936661043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1252877E-04 (-0.4452471E-07)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3892579 magnetization 0.1971239
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
3.1916 2.4125 1.5315 1.5315 0.8465 0.8465 0.5891 0.5891 0.8569 0.8569
0.6143 0.6715
free energy = -0.110924890341E+03 energy without entropy= -0.110936673816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1182326E-04 (-0.3879123E-07)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3892553 magnetization 0.1971206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
4.1387 2.4844 1.7392 1.7392 1.0622 1.0622 0.8459 0.8459 0.5891 0.5891
0.7713 0.6644 0.6177
free energy = -0.110924902164E+03 energy without entropy= -0.110936686681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9907047E-05 (-0.4698448E-07)
number of electron 54.0000031 magnetization 2.0000013
augmentation part 2.3892553 magnetization 0.1971206
free energy = -0.110924912071E+03 energy without entropy= -0.110936696415E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5304 2 -59.3523 3 -59.1185 4 -59.5348 5 -58.3907
6 -60.0164 7 -42.6286 8 -42.4420 9 -42.4131 10 -41.8747
11 -41.8388 12 -41.8038 13 -41.9722 14 -41.9658 15 -41.9743
16 -42.2535 17 -42.3318 18 -42.2927 19 -80.4980 20 -79.7335
21 -81.0987
E-fermi : -5.1567 XC(G=0): -0.2844 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9222 1.00000
2 -24.9236 1.00000
3 -23.2656 1.00000
4 -19.1601 1.00000
5 -17.4108 1.00000
6 -16.7532 1.00000
7 -16.7103 1.00000
8 -14.4895 1.00000
9 -13.1781 1.00000
10 -11.9840 1.00000
11 -11.6436 1.00000
12 -11.4196 1.00000
13 -11.3293 1.00000
14 -10.7191 1.00000
15 -10.5414 1.00000
16 -10.3311 1.00000
17 -10.0395 1.00000
18 -10.0341 1.00000
19 -9.4894 1.00000
20 -8.2162 1.00000
21 -8.0104 1.00000
22 -7.8039 1.00000
23 -7.3192 1.00000
24 -7.2378 1.00000
25 -7.0977 1.00000
26 -6.7001 1.00000
27 -5.3402 1.01429
28 -5.3134 0.98571
29 -1.6983 -0.00000
30 -1.4405 -0.00000
31 -1.2073 -0.00000
32 -0.5718 -0.00000
33 -0.4007 -0.00000
34 -0.2619 -0.00000
35 0.0136 -0.00000
36 0.0249 -0.00000
37 0.1731 0.00000
38 0.2405 0.00000
39 0.2751 0.00000
40 0.3141 0.00000
41 0.3462 0.00000
42 0.3824 0.00000
43 0.4018 0.00000
44 0.4861 0.00000
45 0.5101 0.00000
46 0.5294 0.00000
47 0.5419 0.00000
48 0.5683 0.00000
49 0.6014 0.00000
50 0.6090 0.00000
51 0.6268 0.00000
52 0.6656 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8667 1.00000
2 -24.9018 1.00000
3 -22.5173 1.00000
4 -18.9557 1.00000
5 -17.3864 1.00000
6 -16.7415 1.00000
7 -15.7457 1.00000
8 -14.2728 1.00000
9 -13.1354 1.00000
10 -11.9196 1.00000
11 -11.5208 1.00000
12 -11.3698 1.00000
13 -11.2502 1.00000
14 -10.7170 1.00000
15 -10.3840 1.00000
16 -10.2659 1.00000
17 -9.7924 1.00000
18 -9.7871 1.00000
19 -9.1871 1.00000
20 -8.0087 1.00000
21 -7.7991 1.00000
22 -7.3936 1.00000
23 -7.1739 1.00000
24 -7.1088 1.00000
25 -6.9056 1.00000
26 -6.5799 1.00000
27 -4.2109 -0.00000
28 -2.6569 -0.00000
29 -1.4841 -0.00000
30 -1.2853 -0.00000
31 -1.1017 -0.00000
32 -0.5321 -0.00000
33 -0.2744 -0.00000
34 -0.1463 -0.00000
35 0.0420 -0.00000
36 0.0523 -0.00000
37 0.1990 0.00000
38 0.2497 0.00000
39 0.2915 0.00000
40 0.3507 0.00000
41 0.3879 0.00000
42 0.4132 0.00000
43 0.4604 0.00000
44 0.5005 0.00000
45 0.5191 0.00000
46 0.5373 0.00000
47 0.5713 0.00000
48 0.5898 0.00000
49 0.6170 0.00000
50 0.6298 0.00000
51 0.6389 0.00000
52 0.6777 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.711 27.509 0.003 -0.001 -0.017 0.005 -0.002 -0.031
27.509 38.397 0.004 -0.001 -0.023 0.007 -0.003 -0.043
0.003 0.004 4.358 0.003 0.000 8.132 0.005 0.001
-0.001 -0.001 0.003 4.363 0.001 0.005 8.141 0.003
-0.017 -0.023 0.000 0.001 4.359 0.001 0.003 8.134
0.005 0.007 8.132 0.005 0.001 15.182 0.010 0.001
-0.002 -0.003 0.005 8.141 0.003 0.010 15.198 0.005
-0.031 -0.043 0.001 0.003 8.134 0.001 0.005 15.185
pseudopotential strength for first ion, spin component: 2
19.714 27.512 0.002 -0.000 -0.015 0.004 -0.001 -0.028
27.512 38.401 0.003 -0.000 -0.021 0.006 -0.001 -0.039
0.002 0.003 4.359 0.004 0.001 8.132 0.007 0.001
-0.000 -0.000 0.004 4.364 0.001 0.007 8.141 0.002
-0.015 -0.021 0.001 0.001 4.362 0.001 0.002 8.138
0.004 0.006 8.132 0.007 0.001 15.183 0.012 0.002
-0.001 -0.001 0.007 8.141 0.002 0.012 15.200 0.003
-0.028 -0.039 0.001 0.002 8.138 0.002 0.003 15.193
total augmentation occupancy for first ion, spin component: 1
10.784 -5.586 -0.944 0.503 0.264 0.395 -0.204 -0.135
-5.586 3.123 0.606 -0.327 -0.050 -0.244 0.125 0.057
-0.944 0.606 4.875 -1.223 -0.382 -1.509 0.440 0.145
0.503 -0.327 -1.223 2.557 -1.063 0.441 -0.658 0.393
0.264 -0.050 -0.382 -1.063 7.465 0.145 0.392 -2.510
0.395 -0.244 -1.509 0.441 0.145 0.491 -0.157 -0.054
-0.204 0.125 0.440 -0.658 0.392 -0.157 0.183 -0.146
-0.135 0.057 0.145 0.393 -2.510 -0.054 -0.146 0.880
total augmentation occupancy for first ion, spin component: 2
0.059 -0.046 0.034 -0.029 0.026 -0.016 0.014 -0.012
-0.046 0.034 -0.020 0.016 -0.033 0.011 -0.009 0.011
0.034 -0.020 0.022 -0.027 -0.003 -0.010 0.007 -0.002
-0.029 0.016 -0.027 0.006 -0.004 0.007 -0.006 0.005
0.026 -0.033 -0.003 -0.004 0.020 -0.002 0.005 -0.017
-0.016 0.011 -0.010 0.007 -0.002 0.004 -0.003 0.001
0.014 -0.009 0.007 -0.006 0.005 -0.003 0.003 -0.002
-0.012 0.011 -0.002 0.005 -0.017 0.001 -0.002 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1249.23412 2015.83099 414.82210 48.27779 -608.59026 -380.31825
Hartree 1793.95970 2534.82920 1264.47171 61.71618 -482.38565 -311.59955
E(xc) -214.12110 -213.70949 -214.22157 -0.13367 -0.21613 0.14636
Local -3605.85397 -5111.95819 -2251.71615 -117.53552 1086.55602 694.14883
n-local -83.24247 -88.70010 -97.26241 -1.62477 -4.16990 -4.07156
augment 13.48277 13.85318 15.74693 0.57235 0.89264 0.58377
Kinetic 841.56553 845.45454 863.64999 8.02193 8.68483 0.97716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0312752 -3.4557215 -3.5652612 -0.7057156 0.7715414 -0.1332370
in kB -0.5382348 -0.4613899 -0.4760151 -0.0942235 0.1030122 -0.0177891
external PRESSURE = -0.4918799 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.424E+02 0.102E+01 0.288E+02 0.488E+02 -.290E+01 -.281E+02 -.642E+01 0.209E+01 -.794E+00 -.627E-04 -.714E-04 -.924E-04
-.346E+02 -.177E+02 0.125E+03 0.336E+02 0.156E+02 -.124E+03 0.107E+01 0.208E+01 -.135E+01 0.679E-04 0.115E-03 -.193E-03
-.102E+03 -.179E+03 -.719E+01 0.103E+03 0.180E+03 0.738E+01 -.120E+01 -.842E+00 -.473E+00 0.148E-03 0.132E-03 -.155E-03
0.141E+03 0.139E+03 -.102E+03 -.147E+03 -.141E+03 0.104E+03 0.579E+01 0.172E+01 -.276E+01 0.984E-04 0.876E-04 -.187E-03
0.112E+02 -.628E+01 0.186E+01 -.108E+02 0.672E+01 -.193E+01 -.389E+00 -.575E+00 0.665E-01 0.115E-03 0.105E-03 -.216E-04
0.150E+03 -.172E+03 -.769E+01 -.153E+03 0.179E+03 0.744E+01 0.292E+01 -.661E+01 0.301E+00 0.292E-04 -.604E-04 -.117E-03
0.132E+02 -.879E+01 0.813E+02 -.153E+02 0.863E+01 -.865E+02 0.201E+01 -.107E-01 0.517E+01 0.837E-05 0.136E-04 -.799E-04
-.590E+01 -.710E+02 0.319E+02 0.532E+01 0.757E+02 -.346E+02 0.808E+00 -.470E+01 0.284E+01 0.323E-04 0.234E-04 -.463E-04
-.485E+02 -.310E+02 -.507E+02 0.516E+02 0.312E+02 0.557E+02 -.314E+01 -.180E+00 -.487E+01 0.528E-04 0.201E-04 -.419E-04
0.873E+01 0.750E+02 -.398E+02 -.804E+01 -.803E+02 0.423E+02 -.565E+00 0.513E+01 -.247E+01 0.254E-04 0.290E-04 -.595E-04
0.362E+02 -.158E+02 -.701E+02 -.378E+02 0.195E+02 0.740E+02 0.146E+01 -.376E+01 -.393E+01 0.311E-04 0.568E-05 -.847E-04
0.685E+02 0.316E+02 0.314E+02 -.724E+02 -.318E+02 -.350E+02 0.410E+01 0.211E+00 0.372E+01 0.414E-04 0.239E-04 -.266E-04
-.329E+02 0.325E+02 -.194E+01 0.372E+02 -.361E+02 0.220E+01 -.434E+01 0.374E+01 -.263E+00 -.138E-04 0.582E-04 -.872E-05
0.261E+02 -.839E+01 0.440E+02 -.287E+02 0.936E+01 -.490E+02 0.264E+01 -.930E+00 0.501E+01 0.500E-04 0.209E-04 0.318E-04
0.234E+02 -.180E+02 -.422E+02 -.256E+02 0.200E+02 0.470E+02 0.232E+01 -.203E+01 -.486E+01 0.483E-04 0.130E-04 -.412E-04
0.844E+02 -.118E+02 0.498E+01 -.897E+02 0.111E+02 -.537E+01 0.548E+01 0.846E+00 0.409E+00 -.461E-04 -.105E-04 -.411E-04
0.102E+02 -.542E+02 -.633E+02 -.920E+01 0.571E+02 0.683E+02 -.116E+01 -.256E+01 -.495E+01 0.184E-04 0.665E-05 -.925E-05
0.133E+02 -.605E+02 0.481E+02 -.116E+02 0.636E+02 -.522E+02 -.169E+01 -.326E+01 0.421E+01 0.205E-04 0.325E-04 -.807E-04
-.124E+03 0.227E+03 -.302E+02 0.152E+03 -.248E+03 0.284E+02 -.280E+02 0.206E+02 0.166E+01 -.315E-04 0.354E-04 -.164E-03
-.311E+03 0.847E+02 0.244E+02 0.345E+03 -.869E+02 -.295E+02 -.337E+02 0.238E+01 0.520E+01 0.335E-03 -.143E-03 -.170E-03
0.154E+03 0.238E+02 -.379E+01 -.167E+03 -.504E+02 0.934E+01 0.130E+02 0.266E+02 -.554E+01 0.147E-03 -.377E-03 -.217E-04
-----------------------------------------------------------------------------------------------
0.390E+02 -.399E+02 0.365E+01 0.114E-12 -.711E-13 -.604E-13 -.390E+02 0.399E+02 -.366E+01 0.111E-02 0.590E-04 -.161E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29774 9.59793 10.21131 -0.052621 0.210326 -0.085235
6.80079 11.26923 9.12241 0.033610 0.004511 0.115142
7.32445 12.40672 9.60294 -0.073120 -0.301376 -0.282842
4.65360 7.76743 11.46798 0.006318 0.146152 -0.087098
24.51884 10.04754 9.66778 -0.075928 -0.136658 -0.007503
4.13526 11.46105 10.36536 -0.272631 -0.029486 0.050296
6.38943 11.26895 8.10365 -0.060557 -0.177671 -0.031249
7.17153 13.34028 9.04154 0.222646 -0.054500 0.080182
7.89868 12.45253 10.52726 -0.072955 0.059890 0.161082
4.76720 6.78408 11.93750 0.122758 -0.132632 -0.023491
4.37276 8.49872 12.23983 -0.086471 -0.029532 0.021498
3.84135 7.72133 10.71908 0.160253 0.013359 0.067511
25.34305 9.33728 9.71791 -0.001675 0.065111 -0.004402
24.01734 10.22364 8.71742 0.043918 0.034540 0.024727
24.08108 10.43062 10.58738 0.033835 0.035613 -0.012000
3.04426 11.29120 10.28294 0.194886 0.113909 0.014495
4.35947 11.95813 11.31756 -0.117728 0.303122 0.003241
4.47238 12.09499 9.52686 0.001775 -0.098575 0.096383
5.91035 8.12635 10.87691 0.071424 -0.145781 -0.197603
7.88462 9.49818 9.99386 -0.203282 0.152308 0.087596
4.74362 10.18292 10.39349 0.125547 -0.032629 0.009270
-----------------------------------------------------------------------------------
total drift: -0.002780 0.006389 -0.011808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9249120709 eV
energy without entropy= -110.9366964153 energy(sigma->0) = -110.92884019
d Force = 0.1980494E-01[ 0.149E-01, 0.247E-01] d Energy = 0.1984822E-01-0.433E-04
d Force = 0.8924663E+00[ 0.945E+00, 0.840E+00] d Ewald = 0.8925667E+00-0.100E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.019848 1 .order -0.019805 -0.024729 -0.014881
(g-gl).g = 0.872E-01 g.g = 0.115E+00 gl.gl = 0.859E-01
g(Force) = 0.115E+00 g(Stress)= 0.000E+00 ortho = 0.784E-02
gamma = 1.01476
trial = 0.20124
opt step = 0.48707 (harmonic = 0.50531) maximal distance =0.03378547
next E = -110.935604 (d E = -0.03054)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1207336E-02 (-0.5304813E+00)
number of electron 54.0000029 magnetization 2.0000012
augmentation part 2.3932926 magnetization 0.1977409
free energy = -0.110926109500E+03 energy without entropy= -0.110937732715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5699630E-02 (-0.1272881E-01)
number of electron 54.0000029 magnetization 2.0000012
augmentation part 2.3864505 magnetization 0.1963846
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6137
0.6137
free energy = -0.110931809130E+03 energy without entropy= -0.110944014063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2774266E-02 (-0.5121221E-03)
number of electron 54.0000029 magnetization 2.0000012
augmentation part 2.3895242 magnetization 0.1962434
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8639
1.1040 0.6238
free energy = -0.110934583396E+03 energy without entropy= -0.110946352619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3997963E-03 (-0.1598029E-03)
number of electron 54.0000029 magnetization 2.0000012
augmentation part 2.3909593 magnetization 0.1970404
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
0.7664 0.7664 1.5314
free energy = -0.110934983192E+03 energy without entropy= -0.110946589532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5436340E-04 (-0.1191105E-03)
number of electron 54.0000029 magnetization 2.0000012
augmentation part 2.3886544 magnetization 0.1963268
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
2.2879 0.8231 0.5814 0.5814
free energy = -0.110935037556E+03 energy without entropy= -0.110947039066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3353837E-03 (-0.4493434E-04)
number of electron 54.0000029 magnetization 2.0000011
augmentation part 2.3900412 magnetization 0.1965220
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0138
2.3364 0.7592 0.7592 0.6070 0.6070
free energy = -0.110935372939E+03 energy without entropy= -0.110947113290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1554523E-03 (-0.5860992E-05)
number of electron 54.0000029 magnetization 2.0000011
augmentation part 2.3901284 magnetization 0.1965692
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
2.3654 0.9674 0.9674 0.5921 0.5921 0.6480
free energy = -0.110935528392E+03 energy without entropy= -0.110947244818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8773166E-04 (-0.8849915E-06)
number of electron 54.0000029 magnetization 2.0000011
augmentation part 2.3899557 magnetization 0.1965326
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0801
2.4170 1.3115 1.3115 0.5930 0.5930 0.7090 0.6257
free energy = -0.110935616123E+03 energy without entropy= -0.110947348966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8563905E-04 (-0.5775898E-06)
number of electron 54.0000029 magnetization 2.0000011
augmentation part 2.3899786 magnetization 0.1965540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0943
2.4558 1.8065 1.0611 0.5861 0.5861 0.8213 0.8213 0.6157
free energy = -0.110935701762E+03 energy without entropy= -0.110947427237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4564133E-04 (-0.2876685E-06)
number of electron 54.0000029 magnetization 2.0000011
augmentation part 2.3899722 magnetization 0.1965473
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0835
2.5480 1.8988 0.9844 0.9096 0.9096 0.5890 0.5890 0.7143 0.6085
free energy = -0.110935747404E+03 energy without entropy= -0.110947475838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2944985E-04 (-0.9046904E-07)
number of electron 54.0000029 magnetization 2.0000011
augmentation part 2.3899611 magnetization 0.1965364
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.5895 1.9857 1.3223 1.3223 0.8711 0.8711 0.5856 0.5856 0.6829 0.6090
free energy = -0.110935776854E+03 energy without entropy= -0.110947508841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4616695E-04 (-0.1539414E-06)
number of electron 54.0000029 magnetization 2.0000010
augmentation part 2.3899721 magnetization 0.1965417
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
2.7237 2.3228 1.4292 1.4292 0.8746 0.8746 0.5858 0.5858 0.7861 0.6870
0.6130
free energy = -0.110935823021E+03 energy without entropy= -0.110947553205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2192646E-04 (-0.9064794E-07)
number of electron 54.0000029 magnetization 2.0000010
augmentation part 2.3899787 magnetization 0.1965431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
3.1779 2.4129 1.5254 1.5254 0.8530 0.8530 0.5858 0.5858 0.8444 0.8444
0.6699 0.6130
free energy = -0.110935844947E+03 energy without entropy= -0.110947575300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2042840E-04 (-0.7458814E-07)
number of electron 54.0000029 magnetization 2.0000010
augmentation part 2.3899737 magnetization 0.1965382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
4.1637 2.4824 1.7220 1.7220 1.0671 1.0671 0.8483 0.8483 0.5858 0.5858
0.7554 0.6630 0.6162
free energy = -0.110935865375E+03 energy without entropy= -0.110947597128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1760555E-04 (-0.9407753E-07)
number of electron 54.0000029 magnetization 2.0000010
augmentation part 2.3899748 magnetization 0.1965393
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
5.3190 2.5762 1.9070 1.4278 1.4278 1.0164 0.8389 0.8389 0.5858 0.5858
0.8583 0.7135 0.6197 0.6494
free energy = -0.110935882981E+03 energy without entropy= -0.110947614442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5993323E-05 (-0.3096965E-07)
number of electron 54.0000029 magnetization 2.0000010
augmentation part 2.3899748 magnetization 0.1965393
free energy = -0.110935888974E+03 energy without entropy= -0.110947620803E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5095 2 -59.3550 3 -59.1264 4 -59.5181 5 -58.4118
6 -59.9863 7 -42.5880 8 -42.4661 9 -42.3260 10 -41.7782
11 -41.7785 12 -41.7914 13 -42.0016 14 -41.9865 15 -41.9637
16 -42.3364 17 -42.2790 18 -42.2810 19 -80.4802 20 -79.7455
21 -81.0470
E-fermi : -5.1672 XC(G=0): -0.2852 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8576 1.00000
2 -24.9054 1.00000
3 -23.3196 1.00000
4 -19.1794 1.00000
5 -17.3917 1.00000
6 -16.7213 1.00000
7 -16.7151 1.00000
8 -14.4486 1.00000
9 -13.1415 1.00000
10 -11.9782 1.00000
11 -11.6410 1.00000
12 -11.3738 1.00000
13 -11.3256 1.00000
14 -10.6967 1.00000
15 -10.5353 1.00000
16 -10.2876 1.00000
17 -10.0639 1.00000
18 -10.0419 1.00000
19 -9.4691 1.00000
20 -8.2222 1.00000
21 -8.0134 1.00000
22 -7.8109 1.00000
23 -7.2984 1.00000
24 -7.2047 1.00000
25 -7.1034 1.00000
26 -6.6845 1.00000
27 -5.3481 1.01216
28 -5.3255 0.98784
29 -1.6942 -0.00000
30 -1.4154 -0.00000
31 -1.1784 -0.00000
32 -0.5620 -0.00000
33 -0.4039 -0.00000
34 -0.2566 -0.00000
35 0.0121 -0.00000
36 0.0265 -0.00000
37 0.1730 0.00000
38 0.2406 0.00000
39 0.2772 0.00000
40 0.3134 0.00000
41 0.3448 0.00000
42 0.3836 0.00000
43 0.4020 0.00000
44 0.4847 0.00000
45 0.5073 0.00000
46 0.5273 0.00000
47 0.5442 0.00000
48 0.5663 0.00000
49 0.6015 0.00000
50 0.6079 0.00000
51 0.6267 0.00000
52 0.6667 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8027 1.00000
2 -24.8813 1.00000
3 -22.5778 1.00000
4 -18.9730 1.00000
5 -17.3675 1.00000
6 -16.7030 1.00000
7 -15.7561 1.00000
8 -14.2290 1.00000
9 -13.0983 1.00000
10 -11.9087 1.00000
11 -11.5087 1.00000
12 -11.3300 1.00000
13 -11.2578 1.00000
14 -10.6943 1.00000
15 -10.3590 1.00000
16 -10.2239 1.00000
17 -9.8178 1.00000
18 -9.7959 1.00000
19 -9.1771 1.00000
20 -7.9970 1.00000
21 -7.8000 1.00000
22 -7.3758 1.00000
23 -7.1488 1.00000
24 -7.1095 1.00000
25 -6.9144 1.00000
26 -6.5786 1.00000
27 -4.2307 -0.00000
28 -2.6699 -0.00000
29 -1.4690 -0.00000
30 -1.2636 -0.00000
31 -1.0743 -0.00000
32 -0.5201 -0.00000
33 -0.2707 -0.00000
34 -0.1489 -0.00000
35 0.0425 -0.00000
36 0.0550 -0.00000
37 0.1969 0.00000
38 0.2502 0.00000
39 0.2939 0.00000
40 0.3492 0.00000
41 0.3863 0.00000
42 0.4117 0.00000
43 0.4625 0.00000
44 0.4993 0.00000
45 0.5181 0.00000
46 0.5370 0.00000
47 0.5711 0.00000
48 0.5886 0.00000
49 0.6170 0.00000
50 0.6297 0.00000
51 0.6394 0.00000
52 0.6785 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.710 27.507 0.003 -0.002 -0.016 0.005 -0.003 -0.030
27.507 38.394 0.004 -0.002 -0.022 0.007 -0.004 -0.042
0.003 0.004 4.358 0.003 0.000 8.132 0.005 0.001
-0.002 -0.002 0.003 4.363 0.001 0.005 8.140 0.002
-0.016 -0.022 0.000 0.001 4.360 0.001 0.002 8.134
0.005 0.007 8.132 0.005 0.001 15.182 0.010 0.001
-0.003 -0.004 0.005 8.140 0.002 0.010 15.198 0.005
-0.030 -0.042 0.001 0.002 8.134 0.001 0.005 15.186
pseudopotential strength for first ion, spin component: 2
19.712 27.510 0.002 -0.001 -0.015 0.004 -0.001 -0.027
27.510 38.398 0.003 -0.001 -0.020 0.006 -0.002 -0.038
0.002 0.003 4.358 0.004 0.001 8.132 0.007 0.001
-0.001 -0.001 0.004 4.364 0.001 0.007 8.141 0.002
-0.015 -0.020 0.001 0.001 4.362 0.001 0.002 8.138
0.004 0.006 8.132 0.007 0.001 15.183 0.012 0.002
-0.001 -0.002 0.007 8.141 0.002 0.012 15.200 0.003
-0.027 -0.038 0.001 0.002 8.138 0.002 0.003 15.194
total augmentation occupancy for first ion, spin component: 1
10.859 -5.631 -0.955 0.522 0.442 0.399 -0.212 -0.205
-5.631 3.149 0.612 -0.340 -0.157 -0.247 0.130 0.099
-0.955 0.612 4.868 -1.216 -0.365 -1.507 0.438 0.138
0.522 -0.340 -1.216 2.579 -1.090 0.439 -0.665 0.405
0.442 -0.157 -0.365 -1.090 7.539 0.138 0.404 -2.538
0.399 -0.247 -1.507 0.439 0.138 0.490 -0.157 -0.052
-0.212 0.130 0.438 -0.665 0.404 -0.157 0.185 -0.150
-0.205 0.099 0.138 0.405 -2.538 -0.052 -0.150 0.891
total augmentation occupancy for first ion, spin component: 2
0.061 -0.047 0.035 -0.030 0.027 -0.017 0.014 -0.013
-0.047 0.034 -0.020 0.016 -0.034 0.011 -0.009 0.011
0.035 -0.020 0.021 -0.027 -0.003 -0.010 0.007 -0.002
-0.030 0.016 -0.027 0.007 -0.004 0.007 -0.006 0.005
0.027 -0.034 -0.003 -0.004 0.022 -0.002 0.005 -0.018
-0.017 0.011 -0.010 0.007 -0.002 0.004 -0.003 0.001
0.014 -0.009 0.007 -0.006 0.005 -0.003 0.003 -0.003
-0.013 0.011 -0.002 0.005 -0.018 0.001 -0.003 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1248.14394 2014.50808 415.78792 49.98945 -611.31489 -383.82773
Hartree 1791.79558 2534.91849 1265.67416 61.58116 -483.66575 -313.34254
E(xc) -214.13175 -213.70051 -214.20609 -0.13102 -0.22574 0.14078
Local -3602.17364 -5110.97770 -2254.15383 -118.62587 1090.15661 699.10552
n-local -83.07774 -88.68931 -97.19486 -1.60494 -4.21560 -4.06149
augment 13.48251 13.87646 15.74242 0.55358 0.91327 0.58352
Kinetic 841.53265 845.53927 863.41026 7.81572 9.24630 1.20206
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4842974 -3.5810943 -3.9958756 -0.4219199 0.8941994 -0.1998740
in kB -0.4652052 -0.4781290 -0.5335084 -0.0563325 0.1193888 -0.0266861
external PRESSURE = -0.4922809 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.394E+02 0.796E+00 0.307E+02 0.461E+02 -.268E+01 -.299E+02 -.717E+01 0.215E+01 -.769E+00 -.118E-03 -.417E-04 -.123E-04
-.329E+02 -.170E+02 0.126E+03 0.316E+02 0.148E+02 -.125E+03 0.111E+01 0.205E+01 -.148E+01 0.389E-04 0.267E-04 -.116E-03
-.102E+03 -.180E+03 -.688E+01 0.103E+03 0.181E+03 0.727E+01 -.103E+01 -.853E+00 -.247E+00 0.855E-04 0.254E-04 -.173E-03
0.141E+03 0.141E+03 -.101E+03 -.147E+03 -.142E+03 0.104E+03 0.579E+01 0.166E+01 -.267E+01 0.776E-04 0.128E-03 -.146E-03
0.121E+02 -.529E+01 0.159E+01 -.118E+02 0.568E+01 -.160E+01 -.353E+00 -.443E+00 0.104E+00 0.112E-03 0.506E-04 -.287E-04
0.150E+03 -.171E+03 -.621E+01 -.153E+03 0.177E+03 0.598E+01 0.314E+01 -.648E+01 0.422E+00 -.301E-04 -.109E-03 -.236E-04
0.124E+02 -.853E+01 0.813E+02 -.143E+02 0.834E+01 -.864E+02 0.189E+01 -.106E-01 0.515E+01 0.323E-06 0.955E-05 -.570E-04
-.680E+01 -.711E+02 0.316E+02 0.629E+01 0.757E+02 -.344E+02 0.702E+00 -.474E+01 0.282E+01 0.202E-04 0.159E-04 -.481E-04
-.482E+02 -.304E+02 -.506E+02 0.511E+02 0.306E+02 0.553E+02 -.304E+01 -.775E-01 -.477E+01 0.468E-04 0.488E-05 -.212E-04
0.804E+01 0.750E+02 -.393E+02 -.734E+01 -.800E+02 0.416E+02 -.612E+00 0.504E+01 -.240E+01 0.177E-04 0.789E-04 -.734E-04
0.365E+02 -.151E+02 -.701E+02 -.380E+02 0.187E+02 0.740E+02 0.149E+01 -.367E+01 -.394E+01 0.438E-04 0.482E-05 -.108E-03
0.686E+02 0.319E+02 0.311E+02 -.726E+02 -.321E+02 -.348E+02 0.415E+01 0.266E+00 0.368E+01 0.733E-04 0.396E-04 0.574E-05
-.332E+02 0.322E+02 -.195E+01 0.376E+02 -.358E+02 0.221E+01 -.439E+01 0.371E+01 -.266E+00 0.256E-04 0.165E-04 -.653E-05
0.259E+02 -.878E+01 0.440E+02 -.284E+02 0.978E+01 -.490E+02 0.262E+01 -.982E+00 0.502E+01 0.261E-04 0.220E-04 -.160E-04
0.231E+02 -.183E+02 -.420E+02 -.253E+02 0.203E+02 0.467E+02 0.227E+01 -.206E+01 -.482E+01 0.261E-04 0.263E-04 0.854E-05
0.848E+02 -.116E+02 0.527E+01 -.906E+02 0.107E+02 -.571E+01 0.563E+01 0.885E+00 0.434E+00 -.187E-05 -.120E-04 -.242E-04
0.102E+02 -.545E+02 -.629E+02 -.923E+01 0.573E+02 0.677E+02 -.117E+01 -.255E+01 -.489E+01 0.129E-04 -.215E-04 -.184E-04
0.131E+02 -.600E+02 0.484E+02 -.114E+02 0.632E+02 -.526E+02 -.171E+01 -.323E+01 0.423E+01 0.581E-05 0.136E-04 -.498E-04
-.124E+03 0.225E+03 -.297E+02 0.152E+03 -.246E+03 0.278E+02 -.281E+02 0.201E+02 0.156E+01 -.261E-03 0.193E-03 0.268E-05
-.312E+03 0.848E+02 0.236E+02 0.347E+03 -.871E+02 -.287E+02 -.341E+02 0.244E+01 0.509E+01 -.487E-06 0.307E-04 -.424E-04
0.153E+03 0.214E+02 -.877E+01 -.166E+03 -.478E+02 0.152E+02 0.127E+02 0.264E+02 -.650E+01 0.920E-04 -.283E-03 0.487E-03
-----------------------------------------------------------------------------------------------
0.401E+02 -.396E+02 0.421E+01 0.853E-13 -.114E-12 0.888E-14 -.401E+02 0.396E+02 -.423E+01 0.293E-03 0.220E-03 -.461E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29854 9.60306 10.20842 -0.516066 0.262264 0.046760
6.80213 11.27032 9.11786 -0.134153 -0.125926 -0.187349
7.32289 12.40604 9.59438 0.222406 -0.173162 0.142049
4.65606 7.76469 11.46481 -0.030107 -0.046470 0.166644
24.51483 10.04030 9.66747 -0.133720 -0.046411 0.091281
4.12330 11.46690 10.36760 0.182005 -0.018883 0.197914
6.40867 11.26875 8.08742 -0.045764 -0.203491 0.092853
7.19008 13.34541 9.03832 0.197307 -0.079058 0.060075
7.89713 12.43633 10.53003 -0.225470 0.109463 -0.070822
4.78116 6.77382 11.93200 0.086463 0.054120 -0.100595
4.36762 8.48721 12.24603 -0.052783 -0.067837 -0.041329
3.83797 7.70932 10.72472 0.156162 0.038064 0.004318
25.34502 9.33905 9.71768 0.021012 0.032692 -0.006207
24.01864 10.22592 8.71648 0.040449 0.024003 0.018499
24.08191 10.43353 10.58886 0.073358 -0.012159 -0.102929
3.04365 11.29505 10.28372 -0.116945 0.039853 -0.001616
4.34919 11.97099 11.31966 -0.166480 0.277485 -0.096291
4.46314 12.09472 9.52587 0.013683 -0.097063 0.090501
5.90620 8.13386 10.87752 0.155846 -0.144289 -0.279387
7.87735 9.50432 9.99883 0.115550 0.136353 0.043167
4.74232 10.18953 10.41332 0.157246 0.040450 -0.067538
-----------------------------------------------------------------------------------
total drift: -0.003781 0.007672 -0.020164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9358889743 eV
energy without entropy= -110.9476208034 energy(sigma->0) = -110.93979958
d Force = 0.1094453E-01[ 0.754E-03, 0.211E-01] d Energy = 0.1097690E-01-0.324E-04
d Force = 0.1446921E+01[ 0.155E+01, 0.134E+01] d Ewald = 0.1447227E+01-0.306E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1115993E-01 (-0.1619407E+00)
number of electron 54.0000015 magnetization 2.0000010
augmentation part 2.3898289 magnetization 0.1969817
free energy = -0.110947042909E+03 energy without entropy= -0.110958738065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1666934E-02 (-0.3278389E-02)
number of electron 54.0000015 magnetization 2.0000009
augmentation part 2.3891276 magnetization 0.1969850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8129
0.8129
free energy = -0.110948709843E+03 energy without entropy= -0.110960433467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8138872E-03 (-0.9858669E-04)
number of electron 54.0000015 magnetization 2.0000009
augmentation part 2.3899848 magnetization 0.1969398
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
0.7521 1.5318
free energy = -0.110949523730E+03 energy without entropy= -0.110961231155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6686232E-04 (-0.3537171E-04)
number of electron 54.0000015 magnetization 2.0000009
augmentation part 2.3895602 magnetization 0.1968110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
2.2771 0.8517 0.6368
free energy = -0.110949590592E+03 energy without entropy= -0.110961341829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2458810E-03 (-0.1378155E-04)
number of electron 54.0000015 magnetization 2.0000009
augmentation part 2.3899096 magnetization 0.1968428
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
2.3569 0.7753 0.7753 0.5915
free energy = -0.110949836473E+03 energy without entropy= -0.110961552857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6776332E-04 (-0.1992072E-05)
number of electron 54.0000015 magnetization 2.0000009
augmentation part 2.3899048 magnetization 0.1968857
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
2.3604 0.9320 0.9320 0.6594 0.6594
free energy = -0.110949904236E+03 energy without entropy= -0.110961620291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5224447E-04 (-0.6341173E-06)
number of electron 54.0000015 magnetization 2.0000008
augmentation part 2.3897445 magnetization 0.1968387
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
2.3728 0.9897 0.9897 0.6621 0.5331 0.5331
free energy = -0.110949956481E+03 energy without entropy= -0.110961692948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3539407E-04 (-0.1925476E-06)
number of electron 54.0000015 magnetization 2.0000008
augmentation part 2.3897922 magnetization 0.1968522
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0950
2.3939 1.6093 1.1095 0.6869 0.6869 0.5891 0.5891
free energy = -0.110949991875E+03 energy without entropy= -0.110961719616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4386638E-04 (-0.1563602E-06)
number of electron 54.0000015 magnetization 2.0000008
augmentation part 2.3898167 magnetization 0.1968757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
2.4954 1.8144 1.0802 0.7395 0.7395 0.6079 0.5960 0.5960
free energy = -0.110950035741E+03 energy without entropy= -0.110961756209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1608588E-04 (-0.5926396E-07)
number of electron 54.0000015 magnetization 2.0000008
augmentation part 2.3897889 magnetization 0.1968674
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
2.5686 1.8502 0.9885 0.9509 0.9509 0.7119 0.6055 0.5724 0.5724
free energy = -0.110950051827E+03 energy without entropy= -0.110961777678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1625289E-04 (-0.2043759E-07)
number of electron 54.0000015 magnetization 2.0000008
augmentation part 2.3897980 magnetization 0.1968686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
2.6045 1.9096 1.2588 1.2588 0.8240 0.8240 0.5787 0.5787 0.6906 0.6051
free energy = -0.110950068080E+03 energy without entropy= -0.110961793361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2272395E-04 (-0.2719513E-07)
number of electron 54.0000015 magnetization 2.0000008
augmentation part 2.3897994 magnetization 0.1968695
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
2.7048 2.2752 1.4562 1.4562 0.8408 0.8408 0.5776 0.5776 0.8124 0.6740
0.6138
free energy = -0.110950090804E+03 energy without entropy= -0.110961815972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1626766E-04 (-0.1897246E-07)
number of electron 54.0000015 magnetization 2.0000007
augmentation part 2.3897968 magnetization 0.1968706
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
2.9276 2.3841 1.6925 1.2301 1.2301 0.8390 0.8390 0.5777 0.5777 0.8119
0.6171 0.6649
free energy = -0.110950107072E+03 energy without entropy= -0.110961832297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1555116E-04 (-0.2489559E-07)
number of electron 54.0000015 magnetization 2.0000007
augmentation part 2.3897958 magnetization 0.1968707
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
4.0544 2.5028 1.8238 1.3983 1.3983 1.0298 0.8254 0.8254 0.5781 0.5781
0.7041 0.6281 0.6531
free energy = -0.110950122623E+03 energy without entropy= -0.110961848127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9333735E-05 (-0.1710803E-07)
number of electron 54.0000015 magnetization 2.0000007
augmentation part 2.3897958 magnetization 0.1968707
free energy = -0.110950131957E+03 energy without entropy= -0.110961857456E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4977 2 -59.3501 3 -59.1284 4 -59.5116 5 -58.4130
6 -59.9922 7 -42.5912 8 -42.4527 9 -42.3185 10 -41.7569
11 -41.7796 12 -41.7962 13 -42.0028 14 -41.9902 15 -41.9758
16 -42.3626 17 -42.2922 18 -42.2867 19 -80.4610 20 -79.7362
21 -81.0606
E-fermi : -5.1654 XC(G=0): -0.2766 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8624 1.00000
2 -24.8841 1.00000
3 -23.3004 1.00000
4 -19.1728 1.00000
5 -17.4149 1.00000
6 -16.7254 1.00000
7 -16.7071 1.00000
8 -14.4481 1.00000
9 -13.1496 1.00000
10 -11.9740 1.00000
11 -11.6359 1.00000
12 -11.3748 1.00000
13 -11.3282 1.00000
14 -10.6850 1.00000
15 -10.5333 1.00000
16 -10.2793 1.00000
17 -10.0667 1.00000
18 -10.0517 1.00000
19 -9.4618 1.00000
20 -8.2224 1.00000
21 -8.0121 1.00000
22 -7.8116 1.00000
23 -7.2940 1.00000
24 -7.1997 1.00000
25 -7.1097 1.00000
26 -6.6739 1.00000
27 -5.3460 1.01188
28 -5.3239 0.98812
29 -1.6912 -0.00000
30 -1.4098 -0.00000
31 -1.1632 -0.00000
32 -0.5677 -0.00000
33 -0.4027 -0.00000
34 -0.2615 -0.00000
35 0.0007 -0.00000
36 0.0309 -0.00000
37 0.1707 0.00000
38 0.2592 0.00000
39 0.2844 0.00000
40 0.3142 0.00000
41 0.3462 0.00000
42 0.3886 0.00000
43 0.4053 0.00000
44 0.4919 0.00000
45 0.5229 0.00000
46 0.5397 0.00000
47 0.5502 0.00000
48 0.5880 0.00000
49 0.6092 0.00000
50 0.6124 0.00000
51 0.6213 0.00000
52 0.6782 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8081 1.00000
2 -24.8608 1.00000
3 -22.5537 1.00000
4 -18.9661 1.00000
5 -17.3914 1.00000
6 -16.6950 1.00000
7 -15.7594 1.00000
8 -14.2299 1.00000
9 -13.1068 1.00000
10 -11.9048 1.00000
11 -11.5080 1.00000
12 -11.3299 1.00000
13 -11.2597 1.00000
14 -10.6823 1.00000
15 -10.3551 1.00000
16 -10.2179 1.00000
17 -9.8209 1.00000
18 -9.8059 1.00000
19 -9.1720 1.00000
20 -8.0044 1.00000
21 -7.8009 1.00000
22 -7.3708 1.00000
23 -7.1521 1.00000
24 -7.0932 1.00000
25 -6.9181 1.00000
26 -6.5660 1.00000
27 -4.2261 -0.00000
28 -2.6699 -0.00000
29 -1.4594 -0.00000
30 -1.2615 -0.00000
31 -1.0598 -0.00000
32 -0.5238 -0.00000
33 -0.2700 -0.00000
34 -0.1452 -0.00000
35 0.0414 -0.00000
36 0.0519 -0.00000
37 0.2144 0.00000
38 0.2623 0.00000
39 0.3045 0.00000
40 0.3575 0.00000
41 0.3976 0.00000
42 0.4190 0.00000
43 0.4591 0.00000
44 0.4942 0.00000
45 0.5242 0.00000
46 0.5373 0.00000
47 0.5735 0.00000
48 0.5987 0.00000
49 0.6324 0.00000
50 0.6486 0.00000
51 0.6613 0.00000
52 0.6975 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.709 27.505 0.003 -0.002 -0.016 0.005 -0.003 -0.030
27.505 38.391 0.004 -0.002 -0.023 0.007 -0.004 -0.042
0.003 0.004 4.358 0.003 0.000 8.131 0.005 0.001
-0.002 -0.002 0.003 4.363 0.001 0.005 8.140 0.002
-0.016 -0.023 0.000 0.001 4.360 0.001 0.002 8.134
0.005 0.007 8.131 0.005 0.001 15.181 0.010 0.001
-0.003 -0.004 0.005 8.140 0.002 0.010 15.197 0.005
-0.030 -0.042 0.001 0.002 8.134 0.001 0.005 15.186
pseudopotential strength for first ion, spin component: 2
19.711 27.508 0.002 -0.001 -0.015 0.004 -0.002 -0.028
27.508 38.395 0.003 -0.001 -0.020 0.006 -0.002 -0.038
0.002 0.003 4.358 0.004 0.001 8.132 0.007 0.001
-0.001 -0.001 0.004 4.363 0.001 0.007 8.141 0.002
-0.015 -0.020 0.001 0.001 4.362 0.001 0.002 8.138
0.004 0.006 8.132 0.007 0.001 15.182 0.012 0.002
-0.002 -0.002 0.007 8.141 0.002 0.012 15.199 0.003
-0.028 -0.038 0.001 0.002 8.138 0.002 0.003 15.193
total augmentation occupancy for first ion, spin component: 1
10.880 -5.643 -0.917 0.547 0.363 0.385 -0.222 -0.174
-5.643 3.155 0.591 -0.355 -0.111 -0.239 0.136 0.081
-0.917 0.591 4.878 -1.205 -0.393 -1.510 0.433 0.148
0.547 -0.355 -1.205 2.583 -1.095 0.434 -0.666 0.407
0.363 -0.111 -0.393 -1.095 7.554 0.149 0.406 -2.544
0.385 -0.239 -1.510 0.434 0.149 0.492 -0.155 -0.056
-0.222 0.136 0.433 -0.666 0.406 -0.155 0.185 -0.151
-0.174 0.081 0.148 0.407 -2.544 -0.056 -0.151 0.894
total augmentation occupancy for first ion, spin component: 2
0.061 -0.047 0.034 -0.030 0.027 -0.016 0.014 -0.013
-0.047 0.035 -0.020 0.016 -0.033 0.011 -0.009 0.011
0.034 -0.020 0.021 -0.028 -0.003 -0.010 0.007 -0.002
-0.030 0.016 -0.028 0.008 -0.004 0.007 -0.006 0.005
0.027 -0.033 -0.003 -0.004 0.021 -0.002 0.005 -0.018
-0.016 0.011 -0.010 0.007 -0.002 0.004 -0.003 0.001
0.014 -0.009 0.007 -0.006 0.005 -0.003 0.003 -0.002
-0.013 0.011 -0.002 0.005 -0.018 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1246.12329 2014.05245 417.58079 49.36493 -610.88449 -385.68032
Hartree 1790.44112 2534.89473 1266.49302 61.53448 -483.47736 -314.60307
E(xc) -214.14076 -213.70534 -214.20338 -0.12848 -0.22526 0.13503
Local -3598.84600 -5110.65785 -2256.57932 -118.06682 1089.53596 702.16041
n-local -83.10877 -88.66142 -97.21458 -1.68257 -4.23959 -4.03311
augment 13.48870 13.87996 15.73439 0.56600 0.92692 0.57951
Kinetic 841.66436 845.52522 863.32337 7.99574 9.31970 1.30901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4339067 -3.7281181 -3.9215598 -0.4167322 0.9558853 -0.1325347
in kB -0.4584773 -0.4977589 -0.5235862 -0.0556399 0.1276248 -0.0176953
external PRESSURE = -0.4932741 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.398E+02 0.106E+01 0.317E+02 0.462E+02 -.287E+01 -.309E+02 -.680E+01 0.199E+01 -.822E+00 0.475E-06 0.417E-06 -.745E-04
-.320E+02 -.172E+02 0.127E+03 0.306E+02 0.150E+02 -.125E+03 0.119E+01 0.205E+01 -.148E+01 0.127E-04 0.520E-04 -.786E-04
-.102E+03 -.180E+03 -.643E+01 0.103E+03 0.181E+03 0.681E+01 -.103E+01 -.825E+00 -.235E+00 -.298E-04 -.834E-05 -.112E-03
0.141E+03 0.141E+03 -.101E+03 -.146E+03 -.142E+03 0.104E+03 0.576E+01 0.164E+01 -.269E+01 -.567E-05 0.439E-04 -.877E-04
0.126E+02 -.447E+01 0.152E+01 -.124E+02 0.480E+01 -.154E+01 -.288E+00 -.380E+00 0.803E-01 0.139E-03 0.114E-03 -.124E-04
0.150E+03 -.170E+03 -.604E+01 -.153E+03 0.176E+03 0.578E+01 0.320E+01 -.647E+01 0.425E+00 -.133E-03 0.117E-03 -.459E-04
0.120E+02 -.836E+01 0.815E+02 -.139E+02 0.817E+01 -.866E+02 0.184E+01 -.496E-03 0.518E+01 -.113E-05 0.144E-04 -.951E-05
-.732E+01 -.710E+02 0.314E+02 0.687E+01 0.756E+02 -.341E+02 0.642E+00 -.474E+01 0.279E+01 -.105E-04 -.478E-05 -.159E-04
-.481E+02 -.303E+02 -.508E+02 0.508E+02 0.305E+02 0.555E+02 -.301E+01 -.498E-01 -.479E+01 -.824E-05 0.204E-05 -.367E-04
0.757E+01 0.751E+02 -.390E+02 -.685E+01 -.800E+02 0.412E+02 -.653E+00 0.503E+01 -.236E+01 -.133E-04 0.191E-04 -.266E-04
0.366E+02 -.148E+02 -.701E+02 -.381E+02 0.184E+02 0.740E+02 0.152E+01 -.365E+01 -.396E+01 -.133E-04 0.111E-04 -.237E-04
0.686E+02 0.320E+02 0.310E+02 -.726E+02 -.323E+02 -.347E+02 0.417E+01 0.291E+00 0.368E+01 -.109E-04 0.905E-05 -.147E-04
-.334E+02 0.319E+02 -.190E+01 0.378E+02 -.356E+02 0.215E+01 -.442E+01 0.368E+01 -.259E+00 0.471E-04 0.294E-04 -.387E-05
0.257E+02 -.903E+01 0.441E+02 -.282E+02 0.101E+02 -.491E+02 0.260E+01 -.102E+01 0.503E+01 0.313E-04 0.325E-04 -.952E-05
0.229E+02 -.185E+02 -.420E+02 -.251E+02 0.206E+02 0.468E+02 0.225E+01 -.210E+01 -.483E+01 0.333E-04 0.335E-04 0.416E-06
0.849E+02 -.115E+02 0.550E+01 -.907E+02 0.106E+02 -.595E+01 0.567E+01 0.889E+00 0.457E+00 -.813E-04 0.181E-04 -.149E-04
0.104E+02 -.548E+02 -.626E+02 -.939E+01 0.576E+02 0.673E+02 -.115E+01 -.260E+01 -.488E+01 -.242E-04 0.316E-04 0.155E-04
0.131E+02 -.598E+02 0.487E+02 -.114E+02 0.629E+02 -.528E+02 -.171E+01 -.321E+01 0.425E+01 -.775E-05 0.409E-04 -.493E-04
-.123E+03 0.225E+03 -.287E+02 0.152E+03 -.246E+03 0.268E+02 -.282E+02 0.200E+02 0.167E+01 -.247E-04 0.753E-04 -.167E-03
-.312E+03 0.848E+02 0.227E+02 0.346E+03 -.871E+02 -.277E+02 -.339E+02 0.250E+01 0.498E+01 -.717E-04 0.108E-03 -.114E-03
0.153E+03 0.200E+02 -.116E+02 -.166E+03 -.461E+02 0.185E+02 0.127E+02 0.263E+02 -.687E+01 0.132E-03 -.110E-03 0.120E-03
-----------------------------------------------------------------------------------------------
0.396E+02 -.393E+02 0.458E+01 -.568E-13 -.639E-13 0.426E-13 -.396E+02 0.393E+02 -.461E+01 -.396E-04 0.629E-03 -.760E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29255 9.60916 10.20741 -0.313582 0.182906 0.046884
6.80120 11.26935 9.11301 -0.116761 -0.127000 -0.171322
7.32480 12.40350 9.59142 0.218501 -0.136593 0.136749
4.65704 7.76259 11.46513 0.031268 -0.121689 0.165304
24.51094 10.03572 9.66844 -0.100523 -0.046659 0.061778
4.11897 11.46990 10.37130 0.260393 -0.025356 0.167769
6.41874 11.26610 8.07961 -0.065619 -0.194401 0.064205
7.20278 13.34725 9.03729 0.192895 -0.134103 0.069729
7.89346 12.42875 10.53068 -0.226701 0.114436 -0.067977
4.78995 6.76883 11.92771 0.067516 0.102670 -0.105487
4.36412 8.48001 12.24893 -0.028008 -0.052608 -0.036566
3.83804 7.70316 10.72789 0.135758 0.043462 -0.025041
25.34638 9.34043 9.71748 0.011486 0.032251 -0.004234
24.01987 10.22747 8.71619 0.033744 0.020248 0.018152
24.08329 10.43498 10.58840 0.055087 -0.005545 -0.073888
3.04186 11.29768 10.28412 -0.180685 0.005895 0.005732
4.34143 11.98155 11.31961 -0.157510 0.261203 -0.082064
4.45821 12.09336 9.52645 0.028307 -0.090957 0.087192
5.90585 8.13621 10.87438 0.105499 -0.127981 -0.265034
7.87477 9.50941 10.00212 0.037102 0.156924 0.052302
4.74356 10.19369 10.42343 0.011834 0.142898 -0.044183
-----------------------------------------------------------------------------------
total drift: 0.001150 0.003822 -0.026510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9501319567 eV
energy without entropy= -110.9618574561 energy(sigma->0) = -110.95404046
d Force = 0.1423646E-01[ 0.129E-01, 0.156E-01] d Energy = 0.1424298E-01-0.652E-05
d Force = 0.6834559E+00[ 0.728E+00, 0.639E+00] d Ewald = 0.6834486E+00 0.727E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014243 1 .order -0.014236 -0.015589 -0.012884
(g-gl).g = 0.702E-01 g.g = 0.587E-01 gl.gl = 0.115E+00
g(Force) = 0.587E-01 g(Stress)= 0.000E+00 ortho = 0.264E-02
gamma = 0.61105
trial = 0.25841
opt step = 1.03362 (harmonic = 1.48887) maximal distance =0.05081401
next E = -110.980800 (d E = -0.04491)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1360808E-02 (-0.1455180E+01)
number of electron 53.9999964 magnetization 2.0000006
augmentation part 2.3884712 magnetization 0.1977681
free energy = -0.110948761815E+03 energy without entropy= -0.110960424636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1961144E-01 (-0.2986401E-01)
number of electron 53.9999964 magnetization 2.0000006
augmentation part 2.3881911 magnetization 0.1980208
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8151
0.8151
free energy = -0.110968373259E+03 energy without entropy= -0.110980043439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4806094E-02 (-0.7813859E-03)
number of electron 53.9999964 magnetization 2.0000004
augmentation part 2.3890737 magnetization 0.1979145
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
0.7610 1.5757
free energy = -0.110973179353E+03 energy without entropy= -0.110984867932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1093699E-03 (-0.3038911E-03)
number of electron 53.9999964 magnetization 2.0000004
augmentation part 2.3882390 magnetization 0.1975550
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
2.2667 0.8791 0.6622
free energy = -0.110973288723E+03 energy without entropy= -0.110985050930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1939839E-02 (-0.1027947E-03)
number of electron 53.9999964 magnetization 2.0000003
augmentation part 2.3890575 magnetization 0.1977732
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.3395 0.7638 0.7638 0.6064
free energy = -0.110975228562E+03 energy without entropy= -0.110986895214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3432563E-03 (-0.1318619E-04)
number of electron 53.9999964 magnetization 2.0000003
augmentation part 2.3888119 magnetization 0.1977799
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
2.3716 0.9396 0.9396 0.6740 0.5859
free energy = -0.110975571818E+03 energy without entropy= -0.110987270517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3049995E-03 (-0.4067879E-05)
number of electron 53.9999964 magnetization 2.0000002
augmentation part 2.3885668 magnetization 0.1976428
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
2.3728 0.9400 0.9400 0.6384 0.7168 0.7168
free energy = -0.110975876818E+03 energy without entropy= -0.110987615899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1937770E-03 (-0.1532798E-05)
number of electron 53.9999964 magnetization 2.0000002
augmentation part 2.3888013 magnetization 0.1977181
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
2.4027 1.7147 1.0709 0.6634 0.6634 0.5988 0.5988
free energy = -0.110976070595E+03 energy without entropy= -0.110987773118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.1929397E-03 (-0.8770761E-06)
number of electron 53.9999964 magnetization 2.0000001
augmentation part 2.3887217 magnetization 0.1977407
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
2.5423 1.8615 1.0996 0.6486 0.6486 0.6814 0.6814 0.6273
free energy = -0.110976263534E+03 energy without entropy= -0.110987969960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9195797E-04 (-0.3606103E-06)
number of electron 53.9999964 magnetization 2.0000001
augmentation part 2.3886849 magnetization 0.1977387
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
2.5723 1.9000 1.0012 0.8816 0.8816 0.7251 0.6132 0.6071 0.6071
free energy = -0.110976355492E+03 energy without entropy= -0.110988068508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7689552E-04 (-0.1200183E-06)
number of electron 53.9999964 magnetization 2.0000000
augmentation part 2.3887182 magnetization 0.1977470
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
2.6055 1.9889 1.3172 1.3172 0.7829 0.7829 0.5993 0.5993 0.6943 0.6057
free energy = -0.110976432388E+03 energy without entropy= -0.110988142474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1250426E-03 (-0.2455476E-06)
number of electron 53.9999964 magnetization 1.9999999
augmentation part 2.3887071 magnetization 0.1977451
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
2.7547 2.3148 1.4977 1.4183 0.8024 0.8024 0.5911 0.5911 0.7855 0.6807
0.6118
free energy = -0.110976557431E+03 energy without entropy= -0.110988269405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7501988E-04 (-0.1496763E-06)
number of electron 53.9999964 magnetization 1.9999999
augmentation part 2.3886986 magnetization 0.1977499
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
3.1391 2.4256 1.8251 1.0759 1.0759 0.8143 0.8143 0.5930 0.5930 0.8084
0.6163 0.6673
free energy = -0.110976632450E+03 energy without entropy= -0.110988344123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6389966E-04 (-0.1405420E-06)
number of electron 53.9999964 magnetization 1.9999998
augmentation part 2.3887008 magnetization 0.1977548
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
4.2398 2.5005 1.9120 1.3812 1.3812 0.9503 0.8202 0.8202 0.5917 0.5917
0.6944 0.6303 0.6475
free energy = -0.110976696350E+03 energy without entropy= -0.110988407570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4002051E-04 (-0.1074300E-06)
number of electron 53.9999964 magnetization 1.9999998
augmentation part 2.3886971 magnetization 0.1977540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
5.0492 2.5311 1.7459 1.7459 1.2861 1.1189 0.8197 0.8197 0.5910 0.5910
0.8284 0.6770 0.6337 0.6337
free energy = -0.110976736371E+03 energy without entropy= -0.110988448539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1941725E-04 (-0.4097870E-07)
number of electron 53.9999964 magnetization 1.9999997
augmentation part 2.3886955 magnetization 0.1977540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
5.7120 2.5427 2.0210 1.6334 1.6334 1.0640 1.0640 0.8196 0.8196 0.5913
0.5913 0.7386 0.6343 0.6343 0.6624
free energy = -0.110976755788E+03 energy without entropy= -0.110988467922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1832248E-04 (-0.3208572E-07)
number of electron 53.9999964 magnetization 1.9999997
augmentation part 2.3886956 magnetization 0.1977557
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
6.5948 2.6372 2.3420 1.8102 1.8102 1.2436 1.0275 0.8251 0.8251 0.8996
0.5913 0.5913 0.7559 0.6253 0.6253 0.6559
free energy = -0.110976774110E+03 energy without entropy= -0.110988485894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1325718E-04 (-0.2112824E-07)
number of electron 53.9999964 magnetization 1.9999997
augmentation part 2.3886952 magnetization 0.1977561
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
7.2821 3.0993 2.4915 1.7946 1.4604 1.4604 1.1171 0.8280 0.8280 0.9260
0.9260 0.5914 0.5914 0.7148 0.6554 0.6220 0.6220
free energy = -0.110976787368E+03 energy without entropy= -0.110988499219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4956461E-05 (-0.6801620E-08)
number of electron 53.9999964 magnetization 1.9999997
augmentation part 2.3886952 magnetization 0.1977561
free energy = -0.110976792324E+03 energy without entropy= -0.110988504316E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4640 2 -59.3393 3 -59.1386 4 -59.4940 5 -58.4163
6 -60.0121 7 -42.5958 8 -42.4097 9 -42.2955 10 -41.6899
11 -41.7811 12 -41.8102 13 -42.0019 14 -41.9968 15 -42.0078
16 -42.4439 17 -42.3301 18 -42.3042 19 -80.4052 20 -79.7092
21 -81.1018
E-fermi : -5.1628 XC(G=0): -0.2789 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8791 1.00000
2 -24.8178 1.00000
3 -23.2436 1.00000
4 -19.1542 1.00000
5 -17.4837 1.00000
6 -16.7346 1.00000
7 -16.6819 1.00000
8 -14.4441 1.00000
9 -13.1749 1.00000
10 -11.9614 1.00000
11 -11.6217 1.00000
12 -11.3831 1.00000
13 -11.3313 1.00000
14 -10.6485 1.00000
15 -10.5252 1.00000
16 -10.2511 1.00000
17 -10.0766 1.00000
18 -10.0695 1.00000
19 -9.4389 1.00000
20 -8.2274 1.00000
21 -8.0174 1.00000
22 -7.8120 1.00000
23 -7.2901 1.00000
24 -7.1731 1.00000
25 -7.1253 1.00000
26 -6.6421 1.00000
27 -5.3426 1.01125
28 -5.3218 0.98875
29 -1.6910 -0.00000
30 -1.3949 -0.00000
31 -1.1124 -0.00000
32 -0.5641 -0.00000
33 -0.4030 -0.00000
34 -0.2592 -0.00000
35 -0.0023 -0.00000
36 0.0349 -0.00000
37 0.1709 0.00000
38 0.2572 0.00000
39 0.2839 0.00000
40 0.3145 0.00000
41 0.3437 0.00000
42 0.3884 0.00000
43 0.4041 0.00000
44 0.4888 0.00000
45 0.5204 0.00000
46 0.5380 0.00000
47 0.5483 0.00000
48 0.5802 0.00000
49 0.6044 0.00000
50 0.6079 0.00000
51 0.6245 0.00000
52 0.6795 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8268 1.00000
2 -24.7963 1.00000
3 -22.4829 1.00000
4 -18.9468 1.00000
5 -17.4622 1.00000
6 -16.6697 1.00000
7 -15.7671 1.00000
8 -14.2302 1.00000
9 -13.1332 1.00000
10 -11.8933 1.00000
11 -11.5074 1.00000
12 -11.3328 1.00000
13 -11.2619 1.00000
14 -10.6442 1.00000
15 -10.3417 1.00000
16 -10.1964 1.00000
17 -9.8313 1.00000
18 -9.8243 1.00000
19 -9.1570 1.00000
20 -8.0325 1.00000
21 -7.8093 1.00000
22 -7.3567 1.00000
23 -7.1598 1.00000
24 -7.0396 1.00000
25 -6.9292 1.00000
26 -6.5287 1.00000
27 -4.2148 -0.00000
28 -2.6712 -0.00000
29 -1.4416 -0.00000
30 -1.2530 -0.00000
31 -1.0129 -0.00000
32 -0.5219 -0.00000
33 -0.2705 -0.00000
34 -0.1453 -0.00000
35 0.0337 -0.00000
36 0.0599 -0.00000
37 0.2065 0.00000
38 0.2580 0.00000
39 0.3009 0.00000
40 0.3559 0.00000
41 0.3968 0.00000
42 0.4189 0.00000
43 0.4619 0.00000
44 0.4942 0.00000
45 0.5242 0.00000
46 0.5392 0.00000
47 0.5698 0.00000
48 0.5963 0.00000
49 0.6273 0.00000
50 0.6396 0.00000
51 0.6639 0.00000
52 0.6910 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.705 27.501 0.003 -0.002 -0.017 0.005 -0.004 -0.031
27.501 38.384 0.004 -0.003 -0.023 0.007 -0.005 -0.044
0.003 0.004 4.358 0.003 0.000 8.131 0.006 0.000
-0.002 -0.003 0.003 4.362 0.001 0.006 8.139 0.002
-0.017 -0.023 0.000 0.001 4.359 0.000 0.002 8.133
0.005 0.007 8.131 0.006 0.000 15.180 0.010 0.000
-0.004 -0.005 0.006 8.139 0.002 0.010 15.196 0.004
-0.031 -0.044 0.000 0.002 8.133 0.000 0.004 15.185
pseudopotential strength for first ion, spin component: 2
19.707 27.503 0.002 -0.001 -0.015 0.004 -0.002 -0.028
27.503 38.388 0.003 -0.001 -0.021 0.006 -0.003 -0.039
0.002 0.003 4.358 0.004 0.000 8.131 0.007 0.001
-0.001 -0.001 0.004 4.363 0.001 0.007 8.140 0.001
-0.015 -0.021 0.000 0.001 4.361 0.001 0.001 8.137
0.004 0.006 8.131 0.007 0.001 15.180 0.013 0.001
-0.002 -0.003 0.007 8.140 0.001 0.013 15.196 0.003
-0.028 -0.039 0.001 0.001 8.137 0.001 0.003 15.192
total augmentation occupancy for first ion, spin component: 1
10.946 -5.681 -0.807 0.625 0.129 0.342 -0.254 -0.081
-5.681 3.175 0.525 -0.406 0.028 -0.214 0.155 0.026
-0.807 0.525 4.903 -1.169 -0.476 -1.519 0.418 0.180
0.625 -0.406 -1.169 2.598 -1.115 0.419 -0.671 0.416
0.129 0.028 -0.476 -1.115 7.601 0.181 0.415 -2.563
0.342 -0.214 -1.519 0.419 0.181 0.495 -0.149 -0.068
-0.254 0.155 0.418 -0.671 0.415 -0.149 0.187 -0.155
-0.081 0.026 0.180 0.416 -2.563 -0.068 -0.155 0.901
total augmentation occupancy for first ion, spin component: 2
0.062 -0.048 0.033 -0.030 0.025 -0.016 0.014 -0.012
-0.048 0.035 -0.018 0.014 -0.033 0.010 -0.009 0.010
0.033 -0.018 0.021 -0.029 -0.003 -0.009 0.007 -0.002
-0.030 0.014 -0.029 0.011 -0.003 0.007 -0.006 0.004
0.025 -0.033 -0.003 -0.003 0.020 -0.002 0.005 -0.017
-0.016 0.010 -0.009 0.007 -0.002 0.004 -0.003 0.001
0.014 -0.009 0.007 -0.006 0.005 -0.003 0.003 -0.002
-0.012 0.010 -0.002 0.004 -0.017 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1239.87960 2012.18909 423.10852 47.71216 -609.26200 -391.34739
Hartree 1786.12432 2534.43843 1269.04867 61.44848 -482.71263 -318.31220
E(xc) -214.15273 -213.70486 -214.18080 -0.12017 -0.22388 0.11796
Local -3588.39779 -5108.83949 -2264.15544 -116.63173 1087.15171 711.32064
n-local -83.17783 -88.55197 -97.23376 -1.91804 -4.31900 -3.96119
augment 13.50364 13.89075 15.70863 0.60193 0.96950 0.56847
Kinetic 841.95821 845.40622 862.98808 8.50937 9.56194 1.64293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3184383 -4.2276808 -3.7719502 -0.3979966 1.1656446 0.0292235
in kB -0.4430606 -0.5644579 -0.5036111 -0.0531384 0.1556308 0.0039018
external PRESSURE = -0.5037098 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.406E+02 0.186E+01 0.348E+02 0.466E+02 -.343E+01 -.338E+02 -.573E+01 0.153E+01 -.993E+00 0.307E-04 -.840E-05 0.371E-04
-.292E+02 -.178E+02 0.129E+03 0.277E+02 0.156E+02 -.127E+03 0.140E+01 0.205E+01 -.147E+01 0.996E-05 -.230E-04 0.770E-04
-.102E+03 -.181E+03 -.509E+01 0.103E+03 0.181E+03 0.541E+01 -.103E+01 -.727E+00 -.202E+00 -.152E-04 -.513E-04 0.398E-04
0.139E+03 0.141E+03 -.101E+03 -.144E+03 -.143E+03 0.104E+03 0.567E+01 0.156E+01 -.273E+01 0.250E-04 0.166E-04 0.124E-04
0.143E+02 -.200E+01 0.129E+01 -.142E+02 0.214E+01 -.133E+01 -.905E-01 -.201E+00 0.586E-02 0.750E-04 0.302E-04 -.859E-05
0.150E+03 -.168E+03 -.561E+01 -.152E+03 0.174E+03 0.526E+01 0.336E+01 -.640E+01 0.440E+00 0.520E-04 -.399E-04 0.260E-04
0.107E+02 -.785E+01 0.819E+02 -.125E+02 0.765E+01 -.872E+02 0.168E+01 0.303E-01 0.528E+01 0.750E-05 -.198E-05 0.158E-04
-.888E+01 -.708E+02 0.309E+02 0.860E+01 0.752E+02 -.335E+02 0.466E+00 -.473E+01 0.270E+01 0.207E-06 -.879E-05 0.547E-05
-.475E+02 -.300E+02 -.514E+02 0.502E+02 0.301E+02 0.561E+02 -.292E+01 0.335E-01 -.483E+01 -.807E-05 -.123E-04 -.354E-06
0.619E+01 0.753E+02 -.380E+02 -.541E+01 -.800E+02 0.401E+02 -.771E+00 0.498E+01 -.223E+01 0.364E-05 0.137E-04 -.660E-05
0.370E+02 -.138E+02 -.700E+02 -.385E+02 0.174E+02 0.740E+02 0.160E+01 -.357E+01 -.401E+01 0.855E-05 -.137E-05 -.674E-05
0.686E+02 0.325E+02 0.308E+02 -.727E+02 -.328E+02 -.345E+02 0.422E+01 0.367E+00 0.367E+01 0.969E-05 0.116E-05 0.826E-05
-.340E+02 0.312E+02 -.175E+01 0.384E+02 -.347E+02 0.199E+01 -.449E+01 0.357E+01 -.239E+00 0.275E-04 0.400E-05 -.143E-05
0.251E+02 -.977E+01 0.443E+02 -.275E+02 0.109E+02 -.493E+02 0.252E+01 -.111E+01 0.505E+01 0.130E-04 0.966E-05 -.921E-05
0.224E+02 -.194E+02 -.421E+02 -.245E+02 0.216E+02 0.469E+02 0.219E+01 -.222E+01 -.486E+01 0.140E-04 0.117E-04 0.609E-05
0.850E+02 -.111E+02 0.617E+01 -.912E+02 0.101E+02 -.668E+01 0.576E+01 0.899E+00 0.532E+00 0.122E-04 -.203E-05 0.841E-05
0.109E+02 -.557E+02 -.616E+02 -.989E+01 0.587E+02 0.664E+02 -.110E+01 -.274E+01 -.483E+01 0.559E-05 -.171E-04 -.924E-05
0.131E+02 -.591E+02 0.494E+02 -.114E+02 0.622E+02 -.536E+02 -.170E+01 -.315E+01 0.432E+01 0.454E-05 -.113E-04 0.162E-04
-.122E+03 0.225E+03 -.258E+02 0.150E+03 -.245E+03 0.235E+02 -.284E+02 0.199E+02 0.200E+01 0.355E-04 -.145E-04 0.893E-04
-.312E+03 0.846E+02 0.201E+02 0.346E+03 -.871E+02 -.247E+02 -.336E+02 0.269E+01 0.463E+01 -.242E-04 -.428E-04 0.450E-04
0.153E+03 0.160E+02 -.202E+02 -.166E+03 -.412E+02 0.283E+02 0.127E+02 0.257E+02 -.798E+01 -.842E-06 0.661E-05 -.422E-04
-----------------------------------------------------------------------------------------------
0.381E+02 -.385E+02 0.573E+01 -.853E-13 -.107E-12 0.142E-13 -.381E+02 0.385E+02 -.576E+01 0.286E-03 -.141E-03 0.303E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27458 9.62746 10.20436 0.276309 -0.044219 0.036422
6.79841 11.26645 9.09845 -0.073124 -0.125010 -0.131867
7.33053 12.39590 9.58254 0.213313 -0.002586 0.124461
4.65998 7.75630 11.46610 0.218859 -0.352245 0.163728
24.49929 10.02198 9.67134 0.000163 -0.061191 -0.030620
4.10597 11.47890 10.38241 0.505173 -0.034782 0.093461
6.44893 11.25814 8.05618 -0.112238 -0.170352 -0.004166
7.24089 13.35278 9.03420 0.178677 -0.317796 0.107203
7.88246 12.40601 10.53262 -0.236052 0.130236 -0.070527
4.81631 6.75385 11.91484 0.006801 0.257947 -0.122140
4.35361 8.45841 12.25764 0.048491 -0.011706 -0.026396
3.83827 7.68468 10.73740 0.077282 0.057070 -0.112418
25.35044 9.34457 9.71686 -0.023234 0.035686 0.001068
24.02355 10.23214 8.71532 0.019395 0.006808 0.024770
24.08741 10.43934 10.58700 0.006638 0.013058 0.005716
3.03649 11.30556 10.28534 -0.374079 -0.099471 0.027132
4.31815 12.01323 11.31949 -0.131047 0.206768 -0.050258
4.44342 12.08927 9.52820 0.072871 -0.076625 0.080090
5.90481 8.14327 10.86495 -0.044819 -0.080847 -0.223067
7.86704 9.52469 10.01198 -0.188678 0.207789 0.074129
4.74728 10.20616 10.45376 -0.440703 0.461468 0.033278
-----------------------------------------------------------------------------------
total drift: -0.008062 0.013908 -0.035657
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9767923240 eV
energy without entropy= -110.9885043161 energy(sigma->0) = -110.98069632
d Force = 0.2670555E-01[ 0.148E-01, 0.387E-01] d Energy = 0.2666037E-01 0.452E-04
d Force = 0.2579468E+01[ 0.298E+01, 0.218E+01] d Ewald = 0.2579394E+01 0.740E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1390389E+00 (-0.5788294E+01)
number of electron 53.9999956 magnetization 1.9999996
augmentation part 2.3824365 magnetization 0.1978650
free energy = -0.110837748441E+03 energy without entropy= -0.110849518388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9397455E-01 (-0.1267090E+00)
number of electron 53.9999955 magnetization 1.9999996
augmentation part 2.3880358 magnetization 0.1993058
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8027
0.8027
free energy = -0.110931722988E+03 energy without entropy= -0.110943318815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1434174E-01 (-0.3266038E-02)
number of electron 53.9999955 magnetization 1.9999996
augmentation part 2.3839784 magnetization 0.1993610
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1122
1.4665 0.7579
free energy = -0.110946064733E+03 energy without entropy= -0.110957801816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9366067E-03 (-0.1253325E-02)
number of electron 53.9999955 magnetization 1.9999995
augmentation part 2.3842907 magnetization 0.1985904
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
2.1976 0.8921 0.6564
free energy = -0.110945128126E+03 energy without entropy= -0.110956837700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6272665E-02 (-0.4091293E-03)
number of electron 53.9999955 magnetization 1.9999995
augmentation part 2.3846709 magnetization 0.1992757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
2.3169 0.7292 0.7292 0.7500
free energy = -0.110951400792E+03 energy without entropy= -0.110963008755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1018024E-02 (-0.6082034E-04)
number of electron 53.9999955 magnetization 1.9999995
augmentation part 2.3835057 magnetization 0.1989525
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
2.3622 0.8645 0.8645 0.6263 0.5423
free energy = -0.110952418816E+03 energy without entropy= -0.110964173473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7755887E-03 (-0.1649469E-04)
number of electron 53.9999955 magnetization 1.9999995
augmentation part 2.3839839 magnetization 0.1988644
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.3637 1.1231 1.1231 0.6754 0.6754 0.6250
free energy = -0.110953194404E+03 energy without entropy= -0.110964929317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9342931E-03 (-0.7691940E-05)
number of electron 53.9999955 magnetization 1.9999995
augmentation part 2.3841388 magnetization 0.1989752
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
2.5005 1.7049 1.1479 0.6519 0.6519 0.6987 0.6167
free energy = -0.110954128697E+03 energy without entropy= -0.110965816506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4135378E-03 (-0.3300005E-05)
number of electron 53.9999955 magnetization 1.9999995
augmentation part 2.3839381 magnetization 0.1989667
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.5474 1.8697 1.0655 0.6305 0.6305 0.7409 0.7409 0.6004
free energy = -0.110954542235E+03 energy without entropy= -0.110966256156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2126324E-03 (-0.4497043E-06)
number of electron 53.9999955 magnetization 1.9999994
augmentation part 2.3840380 magnetization 0.1989896
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
2.5690 1.9006 1.1073 1.1073 0.8176 0.6253 0.6253 0.6992 0.6114
free energy = -0.110954754868E+03 energy without entropy= -0.110966459780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2941891E-03 (-0.5927095E-06)
number of electron 53.9999955 magnetization 1.9999994
augmentation part 2.3840944 magnetization 0.1989932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
2.6058 2.0287 1.3352 1.3352 0.7703 0.7703 0.6260 0.6260 0.6757 0.6077
free energy = -0.110955049057E+03 energy without entropy= -0.110966753054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2377400E-03 (-0.4455043E-06)
number of electron 53.9999955 magnetization 1.9999994
augmentation part 2.3840444 magnetization 0.1989845
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.7306 2.1979 1.7553 1.1507 0.8371 0.8371 0.6087 0.6087 0.7638 0.6728
0.6072
free energy = -0.110955286797E+03 energy without entropy= -0.110966996564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1899602E-03 (-0.3844423E-06)
number of electron 53.9999955 magnetization 1.9999994
augmentation part 2.3840402 magnetization 0.1990053
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
3.0589 2.3568 1.9069 1.1597 1.1597 0.7839 0.7839 0.8355 0.6020 0.6020
0.6513 0.6134
free energy = -0.110955476757E+03 energy without entropy= -0.110967181660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 14) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1649956E-03 (-0.5010069E-06)
number of electron 53.9999955 magnetization 1.9999994
augmentation part 2.3840318 magnetization 0.1990110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
3.9175 2.5029 1.6423 1.5074 1.1461 0.8071 0.8071 0.9251 0.6044 0.6044
0.7306 0.6425 0.6223
free energy = -0.110955641752E+03 energy without entropy= -0.110967347436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7722029E-04 (-0.2162794E-06)
number of electron 53.9999955 magnetization 1.9999993
augmentation part 2.3840238 magnetization 0.1990049
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
4.7014 2.5165 1.7918 1.3064 1.3064 1.1984 1.0262 0.7818 0.7818 0.6051
0.6051 0.7024 0.6281 0.6281
free energy = -0.110955718973E+03 energy without entropy= -0.110967426809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6950061E-04 (-0.1657330E-06)
number of electron 53.9999955 magnetization 1.9999993
augmentation part 2.3840316 magnetization 0.1990072
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
5.6004 2.5304 2.0445 1.4532 1.4532 0.9982 0.9982 1.0016 0.7915 0.7915
0.6055 0.6055 0.6933 0.6236 0.6236
free energy = -0.110955788473E+03 energy without entropy= -0.110967495847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4669335E-04 (-0.9857863E-07)
number of electron 53.9999955 magnetization 1.9999993
augmentation part 2.3840332 magnetization 0.1990115
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
6.4787 2.6612 2.3862 1.4995 1.4995 1.2101 1.2101 0.9799 0.7953 0.7953
0.6059 0.6059 0.7722 0.6690 0.6230 0.6230
free energy = -0.110955835167E+03 energy without entropy= -0.110967541868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3296236E-04 (-0.5708485E-07)
number of electron 53.9999955 magnetization 1.9999993
augmentation part 2.3840284 magnetization 0.1990112
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
7.1945 3.0684 2.4704 1.7832 1.3667 1.3667 1.1826 1.0121 1.0121 0.7992
0.7992 0.6059 0.6059 0.7263 0.6663 0.6223 0.6223
free energy = -0.110955868129E+03 energy without entropy= -0.110967575258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2083245E-04 (-0.3380009E-07)
number of electron 53.9999955 magnetization 1.9999993
augmentation part 2.3840276 magnetization 0.1990110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
7.6914 3.4329 2.5028 1.9950 1.3787 1.3787 1.2140 1.2140 1.0264 0.7963
0.7963 0.6060 0.6060 0.7845 0.7180 0.6493 0.6169 0.6282
free energy = -0.110955888962E+03 energy without entropy= -0.110967596049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1073324E-04 (-0.1387203E-07)
number of electron 53.9999955 magnetization 1.9999993
augmentation part 2.3840283 magnetization 0.1990113
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6146
8.2753 3.8880 2.5842 2.1809 1.5439 1.5439 1.2633 1.2633 0.9673 0.9673
0.7983 0.7983 0.6060 0.6060 0.8021 0.6964 0.6524 0.6199 0.6199
free energy = -0.110955899695E+03 energy without entropy= -0.110967606682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5592048E-05 (-0.6689395E-08)
number of electron 53.9999955 magnetization 1.9999993
augmentation part 2.3840283 magnetization 0.1990113
free energy = -0.110955905287E+03 energy without entropy= -0.110967612290E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4069 2 -59.3345 3 -59.1754 4 -59.4688 5 -58.4222
6 -60.0618 7 -42.5868 8 -42.3179 9 -42.2466 10 -41.5484
11 -41.7805 12 -41.8371 13 -41.9796 14 -41.9889 15 -42.0510
16 -42.6182 17 -42.3918 18 -42.3426 19 -80.3035 20 -79.6602
21 -81.1875
E-fermi : -5.1697 XC(G=0): -0.2810 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9206 1.00000
2 -24.6797 1.00000
3 -23.1343 1.00000
4 -19.1230 1.00000
5 -17.6156 1.00000
6 -16.7396 1.00000
7 -16.6286 1.00000
8 -14.4243 1.00000
9 -13.2277 1.00000
10 -11.9386 1.00000
11 -11.5981 1.00000
12 -11.4114 1.00000
13 -11.3254 1.00000
14 -10.5760 1.00000
15 -10.4958 1.00000
16 -10.1816 1.00000
17 -10.1012 1.00000
18 -10.0522 1.00000
19 -9.3893 1.00000
20 -8.2571 1.00000
21 -8.0638 1.00000
22 -7.8105 1.00000
23 -7.2841 1.00000
24 -7.1812 1.00000
25 -7.0685 1.00000
26 -6.5809 1.00000
27 -5.3493 1.01101
28 -5.3289 0.98899
29 -1.7200 -0.00000
30 -1.3795 -0.00000
31 -1.0040 -0.00000
32 -0.5617 -0.00000
33 -0.4054 -0.00000
34 -0.2597 -0.00000
35 -0.0194 -0.00000
36 0.0454 -0.00000
37 0.1690 0.00000
38 0.2533 0.00000
39 0.2862 0.00000
40 0.3118 0.00000
41 0.3414 0.00000
42 0.3871 0.00000
43 0.4010 0.00000
44 0.4870 0.00000
45 0.5205 0.00000
46 0.5355 0.00000
47 0.5469 0.00000
48 0.5757 0.00000
49 0.6008 0.00000
50 0.6030 0.00000
51 0.6272 0.00000
52 0.6787 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8738 1.00000
2 -24.6594 1.00000
3 -22.3487 1.00000
4 -18.9135 1.00000
5 -17.5978 1.00000
6 -16.6161 1.00000
7 -15.7727 1.00000
8 -14.2191 1.00000
9 -13.1887 1.00000
10 -11.8720 1.00000
11 -11.5125 1.00000
12 -11.3486 1.00000
13 -11.2541 1.00000
14 -10.5619 1.00000
15 -10.3103 1.00000
16 -10.1386 1.00000
17 -9.8555 1.00000
18 -9.8073 1.00000
19 -9.1275 1.00000
20 -8.1142 1.00000
21 -7.8478 1.00000
22 -7.3404 1.00000
23 -7.1432 1.00000
24 -6.9825 1.00000
25 -6.9035 1.00000
26 -6.4574 1.00000
27 -4.2023 -0.00000
28 -2.6771 -0.00000
29 -1.4461 -0.00000
30 -1.2348 -0.00000
31 -0.9142 -0.00000
32 -0.5185 -0.00000
33 -0.2745 -0.00000
34 -0.1471 -0.00000
35 0.0141 -0.00000
36 0.0698 -0.00000
37 0.2021 0.00000
38 0.2555 0.00000
39 0.3006 0.00000
40 0.3543 0.00000
41 0.3945 0.00000
42 0.4207 0.00000
43 0.4609 0.00000
44 0.4961 0.00000
45 0.5249 0.00000
46 0.5386 0.00000
47 0.5676 0.00000
48 0.5957 0.00000
49 0.6225 0.00000
50 0.6320 0.00000
51 0.6597 0.00000
52 0.6875 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.003 -0.003 -0.018 0.006 -0.005 -0.033
27.493 38.374 0.004 -0.004 -0.025 0.008 -0.007 -0.046
0.003 0.004 4.357 0.003 -0.000 8.130 0.006 -0.000
-0.003 -0.004 0.003 4.362 0.001 0.006 8.138 0.002
-0.018 -0.025 -0.000 0.001 4.359 -0.000 0.002 8.133
0.006 0.008 8.130 0.006 -0.000 15.178 0.011 -0.001
-0.005 -0.007 0.006 8.138 0.002 0.011 15.194 0.004
-0.033 -0.046 -0.000 0.002 8.133 -0.001 0.004 15.184
pseudopotential strength for first ion, spin component: 2
19.701 27.494 0.003 -0.001 -0.016 0.005 -0.002 -0.030
27.494 38.376 0.004 -0.002 -0.022 0.007 -0.003 -0.042
0.003 0.004 4.357 0.004 0.000 8.129 0.007 0.000
-0.001 -0.002 0.004 4.362 0.001 0.007 8.138 0.001
-0.016 -0.022 0.000 0.001 4.361 0.000 0.001 8.137
0.005 0.007 8.129 0.007 0.000 15.177 0.014 0.000
-0.002 -0.003 0.007 8.138 0.001 0.014 15.193 0.002
-0.030 -0.042 0.000 0.001 8.137 0.000 0.002 15.191
total augmentation occupancy for first ion, spin component: 1
11.080 -5.760 -0.584 0.803 -0.334 0.257 -0.326 0.102
-5.760 3.217 0.394 -0.519 0.301 -0.165 0.199 -0.082
-0.584 0.394 4.938 -1.083 -0.632 -1.532 0.381 0.239
0.803 -0.519 -1.083 2.648 -1.187 0.382 -0.689 0.446
-0.334 0.301 -0.632 -1.187 7.675 0.240 0.445 -2.592
0.257 -0.165 -1.532 0.382 0.240 0.500 -0.134 -0.090
-0.326 0.199 0.381 -0.689 0.445 -0.134 0.193 -0.166
0.102 -0.082 0.239 0.446 -2.592 -0.090 -0.166 0.911
total augmentation occupancy for first ion, spin component: 2
0.063 -0.048 0.030 -0.028 0.020 -0.015 0.014 -0.010
-0.048 0.036 -0.015 0.010 -0.030 0.009 -0.009 0.009
0.030 -0.015 0.020 -0.031 -0.004 -0.009 0.007 -0.001
-0.028 0.010 -0.031 0.018 -0.001 0.007 -0.007 0.004
0.020 -0.030 -0.004 -0.001 0.018 -0.001 0.004 -0.017
-0.015 0.009 -0.009 0.007 -0.001 0.003 -0.002 0.001
0.014 -0.009 0.007 -0.007 0.004 -0.002 0.003 -0.002
-0.010 0.009 -0.001 0.004 -0.017 0.001 -0.002 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1226.56533 2006.23703 434.83525 45.42176 -604.56962 -403.06660
Hartree 1776.38094 2531.78273 1274.59201 61.52423 -480.28999 -325.37722
E(xc) -214.10824 -213.63640 -214.07000 -0.10069 -0.22131 0.08531
Local -3565.44051 -5101.32053 -2280.62369 -114.87341 1080.06296 729.50350
n-local -83.10680 -88.14072 -97.04504 -2.39096 -4.46012 -3.88976
augment 13.52440 13.90490 15.62866 0.66807 1.05184 0.55306
Kinetic 842.10224 844.83425 861.96206 9.40735 10.15241 2.37479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1384909 -5.3945893 -3.7766130 -0.3436562 1.7261527 0.1830733
in kB -0.4190349 -0.7202574 -0.5042336 -0.0458832 0.2304669 0.0244430
external PRESSURE = -0.5478420 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.420E+02 0.346E+01 0.413E+02 0.471E+02 -.456E+01 -.399E+02 -.353E+01 0.509E+00 -.140E+01 0.474E-04 -.489E-04 0.260E-04
-.235E+02 -.189E+02 0.133E+03 0.217E+02 0.167E+02 -.132E+03 0.183E+01 0.206E+01 -.146E+01 0.395E-04 -.184E-04 0.362E-04
-.102E+03 -.181E+03 -.232E+01 0.103E+03 0.182E+03 0.259E+01 -.100E+01 -.518E+00 -.150E+00 0.188E-04 -.340E-04 0.232E-04
0.134E+03 0.141E+03 -.101E+03 -.139E+03 -.143E+03 0.104E+03 0.550E+01 0.143E+01 -.281E+01 0.263E-04 -.121E-04 0.970E-05
0.178E+02 0.296E+01 0.848E+00 -.179E+02 -.321E+01 -.925E+00 0.301E+00 0.164E+00 -.136E+00 0.572E-04 0.223E-04 -.433E-05
0.149E+03 -.163E+03 -.508E+01 -.151E+03 0.169E+03 0.460E+01 0.370E+01 -.625E+01 0.476E+00 0.822E-06 0.269E-04 0.148E-04
0.798E+01 -.685E+01 0.825E+02 -.950E+01 0.663E+01 -.880E+02 0.135E+01 0.914E-01 0.540E+01 0.773E-05 -.516E-05 0.941E-05
-.119E+02 -.700E+02 0.296E+02 0.119E+02 0.739E+02 -.319E+02 0.131E+00 -.465E+01 0.249E+01 0.485E-05 -.605E-05 0.548E-05
-.463E+02 -.293E+02 -.523E+02 0.487E+02 0.293E+02 0.571E+02 -.274E+01 0.201E+00 -.490E+01 0.276E-05 -.857E-05 0.401E-05
0.349E+01 0.755E+02 -.361E+02 -.264E+01 -.797E+02 0.379E+02 -.984E+00 0.485E+01 -.198E+01 0.437E-05 0.435E-05 -.101E-05
0.377E+02 -.119E+02 -.697E+02 -.393E+02 0.153E+02 0.738E+02 0.176E+01 -.340E+01 -.409E+01 0.565E-05 -.690E-05 0.217E-05
0.685E+02 0.333E+02 0.302E+02 -.728E+02 -.338E+02 -.341E+02 0.433E+01 0.520E+00 0.363E+01 0.702E-05 -.413E-05 0.587E-05
-.350E+02 0.296E+02 -.145E+01 0.395E+02 -.329E+02 0.165E+01 -.460E+01 0.335E+01 -.197E+00 0.254E-05 0.137E-04 -.130E-05
0.238E+02 -.112E+02 0.445E+02 -.261E+02 0.125E+02 -.495E+02 0.234E+01 -.130E+01 0.507E+01 0.187E-04 0.200E-05 0.110E-04
0.212E+02 -.210E+02 -.420E+02 -.233E+02 0.234E+02 0.470E+02 0.205E+01 -.244E+01 -.489E+01 0.184E-04 -.311E-06 -.118E-04
0.852E+02 -.105E+02 0.753E+01 -.920E+02 0.922E+01 -.816E+01 0.595E+01 0.918E+00 0.691E+00 -.515E-05 -.366E-05 0.409E-05
0.118E+02 -.574E+02 -.595E+02 -.109E+02 0.605E+02 0.642E+02 -.985E+00 -.300E+01 -.470E+01 0.613E-05 -.239E-05 0.750E-05
0.132E+02 -.577E+02 0.508E+02 -.114E+02 0.606E+02 -.551E+02 -.167E+01 -.302E+01 0.443E+01 0.501E-05 -.436E-06 0.146E-05
-.119E+03 0.224E+03 -.199E+02 0.148E+03 -.244E+03 0.171E+02 -.287E+02 0.195E+02 0.262E+01 0.190E-04 -.435E-04 0.404E-04
-.312E+03 0.843E+02 0.150E+02 0.344E+03 -.870E+02 -.188E+02 -.328E+02 0.307E+01 0.394E+01 0.374E-05 -.331E-04 0.285E-04
0.152E+03 0.789E+01 -.376E+02 -.167E+03 -.314E+02 0.481E+02 0.127E+02 0.247E+02 -.103E+02 0.487E-04 -.108E-03 -.209E-04
-----------------------------------------------------------------------------------------------
0.351E+02 -.367E+02 0.816E+01 0.568E-13 0.213E-13 0.355E-13 -.351E+02 0.367E+02 -.819E+01 0.340E-03 -.266E-03 0.190E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23864 9.66407 10.19828 1.519020 -0.594523 -0.030177
6.79282 11.26065 9.06933 -0.023882 -0.121531 -0.148457
7.34198 12.38069 9.56478 0.244532 0.327675 0.120583
4.66587 7.74373 11.46804 0.591360 -0.799487 0.168627
24.47597 9.99451 9.67716 0.193264 -0.085143 -0.211375
4.07997 11.49690 10.40462 1.036066 -0.021418 0.001100
6.50931 11.24224 8.00931 -0.171412 -0.130448 -0.053875
7.31711 13.36385 9.02802 0.128698 -0.747098 0.213387
7.86045 12.36053 10.53650 -0.281481 0.176699 -0.126418
4.86903 6.72390 11.88910 -0.133666 0.607949 -0.157619
4.33261 8.41520 12.27507 0.209466 0.050271 -0.026645
3.83872 7.64772 10.75641 -0.029427 0.078681 -0.280970
25.35857 9.35286 9.71564 -0.128579 0.065157 0.009468
24.03090 10.24147 8.71358 0.007185 -0.027693 0.074502
24.09567 10.44806 10.58422 -0.069092 0.045900 0.129300
3.02574 11.32132 10.28778 -0.777016 -0.318479 0.066223
4.27160 12.07660 11.31924 -0.084856 0.071846 -0.036172
4.41384 12.08110 9.53170 0.159256 -0.058959 0.080953
5.90271 8.15738 10.84609 -0.347355 0.016479 -0.142495
7.85158 9.55524 10.03169 -0.617616 0.306576 0.101464
4.75473 10.23110 10.51443 -1.424465 1.157546 0.248597
-----------------------------------------------------------------------------------
total drift: -0.001585 0.001224 -0.032834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9559052868 eV
energy without entropy= -110.9676122901 energy(sigma->0) = -110.95980762
d Force =-0.2121164E-01[-0.719E-01, 0.295E-01] d Energy =-0.2088704E-01-0.325E-03
d Force = 0.7537889E+01[ 0.912E+01, 0.595E+01] d Ewald = 0.7539455E+01-0.157E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3482529E-01 (-0.2906252E+01)
number of electron 53.9999950 magnetization 1.9999993
augmentation part 2.3858466 magnetization 0.1977910
free energy = -0.110921074400E+03 energy without entropy= -0.110932753830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4614022E-01 (-0.6341704E-01)
number of electron 53.9999950 magnetization 1.9999993
augmentation part 2.3953935 magnetization 0.1984538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8001
0.8001
free energy = -0.110967214623E+03 energy without entropy= -0.110978837060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8278500E-02 (-0.1970769E-02)
number of electron 53.9999951 magnetization 1.9999993
augmentation part 2.3873045 magnetization 0.1977024
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0052
1.2658 0.7447
free energy = -0.110975493123E+03 energy without entropy= -0.110987561511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2872491E-04 (-0.9321106E-03)
number of electron 53.9999951 magnetization 1.9999992
augmentation part 2.3894945 magnetization 0.1984884
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.0567 0.7908 0.5039
free energy = -0.110975464398E+03 energy without entropy= -0.110987060902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2034020E-02 (-0.3988085E-03)
number of electron 53.9999951 magnetization 1.9999992
augmentation part 2.3872538 magnetization 0.1987870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
2.3149 0.7511 0.7511 0.6572
free energy = -0.110977498418E+03 energy without entropy= -0.110989113282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1220884E-02 (-0.9771081E-04)
number of electron 53.9999951 magnetization 1.9999992
augmentation part 2.3865117 magnetization 0.1980358
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
2.3422 0.7462 0.7462 0.6521 0.6521
free energy = -0.110978719303E+03 energy without entropy= -0.110990560652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5609500E-03 (-0.2130278E-04)
number of electron 53.9999951 magnetization 1.9999992
augmentation part 2.3877130 magnetization 0.1982503
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
2.3675 1.0630 1.0630 0.6577 0.5703 0.5703
free energy = -0.110979280253E+03 energy without entropy= -0.110990965802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5198706E-03 (-0.4182398E-05)
number of electron 53.9999951 magnetization 1.9999992
augmentation part 2.3876330 magnetization 0.1982297
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0841
2.4223 1.2893 1.2893 0.7376 0.6675 0.5914 0.5914
free energy = -0.110979800123E+03 energy without entropy= -0.110991502011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4300870E-03 (-0.2125599E-05)
number of electron 53.9999951 magnetization 1.9999992
augmentation part 2.3875725 magnetization 0.1982024
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.5396 1.8576 1.0193 1.0193 0.5843 0.5843 0.7314 0.6117
free energy = -0.110980230210E+03 energy without entropy= -0.110991949539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2188777E-03 (-0.5249915E-06)
number of electron 53.9999951 magnetization 1.9999992
augmentation part 2.3876630 magnetization 0.1982154
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
2.5776 1.8826 1.0164 1.0164 0.5844 0.5844 0.8533 0.7278 0.6143
free energy = -0.110980449088E+03 energy without entropy= -0.110992157107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.1334336E-03 (-0.2057270E-06)
number of electron 53.9999951 magnetization 1.9999992
augmentation part 2.3876698 magnetization 0.1982094
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
2.6106 1.9456 1.3376 1.3376 0.9082 0.9082 0.5845 0.5845 0.6725 0.6184
free energy = -0.110980582522E+03 energy without entropy= -0.110992290232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2260653E-03 (-0.5507748E-06)
number of electron 53.9999951 magnetization 1.9999992
augmentation part 2.3876579 magnetization 0.1982015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
2.8883 2.4503 1.5923 1.3451 0.9165 0.9165 0.5847 0.5847 0.7746 0.6231
0.6670
free energy = -0.110980808587E+03 energy without entropy= -0.110992516418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1228023E-03 (-0.3821941E-06)
number of electron 53.9999951 magnetization 1.9999992
augmentation part 2.3876674 magnetization 0.1982004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
3.5781 2.4792 1.8508 1.1337 1.1337 0.9426 0.9426 0.5845 0.5845 0.7324
0.6256 0.6568
free energy = -0.110980931389E+03 energy without entropy= -0.110992638773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.9385261E-04 (-0.3140975E-06)
number of electron 53.9999951 magnetization 1.9999992
augmentation part 2.3876651 magnetization 0.1981957
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
4.6432 2.4946 2.0596 1.3507 1.3507 0.9191 0.9191 0.5844 0.5844 0.8800
0.7022 0.6267 0.6491
free energy = -0.110981025242E+03 energy without entropy= -0.110992733219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4360717E-04 (-0.1518911E-06)
number of electron 53.9999951 magnetization 1.9999992
augmentation part 2.3876638 magnetization 0.1981945
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3675
5.0549 2.5117 2.0299 1.4149 1.4149 0.9570 0.9570 0.5844 0.5844 0.8473
0.8473 0.6336 0.6336 0.6742
free energy = -0.110981068849E+03 energy without entropy= -0.110992776414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2077654E-04 (-0.5201751E-07)
number of electron 53.9999951 magnetization 1.9999991
augmentation part 2.3876669 magnetization 0.1981950
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
5.7652 2.5121 2.0436 2.0436 1.2726 1.2726 0.9295 0.9295 0.9915 0.5844
0.5844 0.7507 0.7042 0.6297 0.6297
free energy = -0.110981089626E+03 energy without entropy= -0.110992796722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 17) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2571182E-04 (-0.5534648E-07)
number of electron 53.9999951 magnetization 1.9999991
augmentation part 2.3876697 magnetization 0.1981920
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
6.4323 2.5240 2.4707 1.9745 1.2616 1.2616 0.9013 0.9013 0.9250 0.9250
0.5844 0.5844 0.7906 0.6888 0.6249 0.6249
free energy = -0.110981115337E+03 energy without entropy= -0.110992822859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1116766E-04 (-0.2175457E-07)
number of electron 53.9999951 magnetization 1.9999991
augmentation part 2.3876703 magnetization 0.1981913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
7.2213 2.9978 2.5146 1.7281 1.4570 1.2146 1.2146 1.1983 0.8956 0.8956
0.5845 0.5845 0.8085 0.7857 0.6711 0.6241 0.6241
free energy = -0.110981126505E+03 energy without entropy= -0.110992834031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9937013E-05 (-0.1471998E-07)
number of electron 53.9999951 magnetization 1.9999991
augmentation part 2.3876703 magnetization 0.1981913
free energy = -0.110981136442E+03 energy without entropy= -0.110992843840E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4460 2 -59.3356 3 -59.1471 4 -59.4854 5 -58.4181
6 -60.0252 7 -42.5958 8 -42.3837 9 -42.2817 10 -41.6494
11 -41.7814 12 -41.8183 13 -41.9983 14 -41.9974 15 -42.0233
16 -42.4930 17 -42.3506 18 -42.3149 19 -80.3743 20 -79.6942
21 -81.1264
E-fermi : -5.1632 XC(G=0): -0.2752 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8903 1.00000
2 -24.7783 1.00000
3 -23.2112 1.00000
4 -19.1443 1.00000
5 -17.5230 1.00000
6 -16.7380 1.00000
7 -16.6668 1.00000
8 -14.4400 1.00000
9 -13.1901 1.00000
10 -11.9545 1.00000
11 -11.6141 1.00000
12 -11.3905 1.00000
13 -11.3307 1.00000
14 -10.6270 1.00000
15 -10.5188 1.00000
16 -10.2326 1.00000
17 -10.0871 1.00000
18 -10.0679 1.00000
19 -9.4250 1.00000
20 -8.2333 1.00000
21 -8.0266 1.00000
22 -7.8116 1.00000
23 -7.2890 1.00000
24 -7.1650 1.00000
25 -7.1221 1.00000
26 -6.6239 1.00000
27 -5.3427 1.01103
28 -5.3223 0.98897
29 -1.6961 -0.00000
30 -1.3884 -0.00000
31 -1.0810 -0.00000
32 -0.5554 -0.00000
33 -0.4038 -0.00000
34 -0.2574 -0.00000
35 0.0024 -0.00000
36 0.0392 -0.00000
37 0.1840 0.00000
38 0.2477 0.00000
39 0.2889 0.00000
40 0.3211 0.00000
41 0.3573 0.00000
42 0.3834 0.00000
43 0.3969 0.00000
44 0.4888 0.00000
45 0.5100 0.00000
46 0.5386 0.00000
47 0.5429 0.00000
48 0.5740 0.00000
49 0.6157 0.00000
50 0.6266 0.00000
51 0.6595 0.00000
52 0.6736 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8394 1.00000
2 -24.7574 1.00000
3 -22.4428 1.00000
4 -18.9364 1.00000
5 -17.5026 1.00000
6 -16.6545 1.00000
7 -15.7702 1.00000
8 -14.2286 1.00000
9 -13.1491 1.00000
10 -11.8868 1.00000
11 -11.5081 1.00000
12 -11.3363 1.00000
13 -11.2611 1.00000
14 -10.6210 1.00000
15 -10.3330 1.00000
16 -10.1816 1.00000
17 -9.8418 1.00000
18 -9.8230 1.00000
19 -9.1483 1.00000
20 -8.0530 1.00000
21 -7.8179 1.00000
22 -7.3501 1.00000
23 -7.1593 1.00000
24 -7.0106 1.00000
25 -6.9337 1.00000
26 -6.5075 1.00000
27 -4.2098 -0.00000
28 -2.6725 -0.00000
29 -1.4382 -0.00000
30 -1.2475 -0.00000
31 -0.9846 -0.00000
32 -0.5166 -0.00000
33 -0.2741 -0.00000
34 -0.1495 -0.00000
35 0.0273 -0.00000
36 0.0620 -0.00000
37 0.1931 0.00000
38 0.2672 0.00000
39 0.3007 0.00000
40 0.3533 0.00000
41 0.3918 0.00000
42 0.4282 0.00000
43 0.4631 0.00000
44 0.5029 0.00000
45 0.5339 0.00000
46 0.5694 0.00000
47 0.5913 0.00000
48 0.5994 0.00000
49 0.6153 0.00000
50 0.6314 0.00000
51 0.6383 0.00000
52 0.6801 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.704 27.498 0.003 -0.002 -0.017 0.006 -0.004 -0.032
27.498 38.381 0.004 -0.003 -0.024 0.008 -0.006 -0.044
0.003 0.004 4.358 0.003 0.000 8.130 0.006 0.000
-0.002 -0.003 0.003 4.362 0.001 0.006 8.139 0.002
-0.017 -0.024 0.000 0.001 4.359 0.000 0.002 8.133
0.006 0.008 8.130 0.006 0.000 15.179 0.010 0.000
-0.004 -0.006 0.006 8.139 0.002 0.010 15.195 0.004
-0.032 -0.044 0.000 0.002 8.133 0.000 0.004 15.184
pseudopotential strength for first ion, spin component: 2
19.705 27.500 0.002 -0.001 -0.015 0.004 -0.002 -0.029
27.500 38.384 0.003 -0.002 -0.021 0.006 -0.003 -0.040
0.002 0.003 4.358 0.004 0.000 8.130 0.007 0.001
-0.001 -0.002 0.004 4.362 0.001 0.007 8.139 0.001
-0.015 -0.021 0.000 0.001 4.361 0.001 0.001 8.137
0.004 0.006 8.130 0.007 0.001 15.179 0.013 0.001
-0.002 -0.003 0.007 8.139 0.001 0.013 15.195 0.002
-0.029 -0.040 0.001 0.001 8.137 0.001 0.002 15.191
total augmentation occupancy for first ion, spin component: 1
10.984 -5.704 -0.743 0.674 -0.006 0.318 -0.274 -0.028
-5.704 3.187 0.488 -0.437 0.108 -0.200 0.167 -0.006
-0.743 0.488 4.914 -1.146 -0.523 -1.524 0.408 0.198
0.674 -0.437 -1.146 2.609 -1.132 0.409 -0.675 0.423
-0.006 0.108 -0.523 -1.132 7.625 0.198 0.422 -2.573
0.318 -0.200 -1.524 0.409 0.198 0.496 -0.145 -0.074
-0.274 0.167 0.408 -0.675 0.422 -0.145 0.188 -0.157
-0.028 -0.006 0.198 0.423 -2.573 -0.074 -0.157 0.904
total augmentation occupancy for first ion, spin component: 2
0.062 -0.048 0.032 -0.029 0.023 -0.016 0.014 -0.011
-0.048 0.035 -0.017 0.013 -0.032 0.010 -0.009 0.010
0.032 -0.017 0.021 -0.030 -0.004 -0.009 0.007 -0.002
-0.029 0.013 -0.030 0.013 -0.002 0.007 -0.007 0.004
0.023 -0.032 -0.004 -0.002 0.020 -0.002 0.005 -0.017
-0.016 0.010 -0.009 0.007 -0.002 0.004 -0.003 0.001
0.014 -0.009 0.007 -0.007 0.005 -0.003 0.003 -0.002
-0.011 0.010 -0.002 0.004 -0.017 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1236.12035 2010.76255 426.42787 46.90493 -608.09268 -394.71144
Hartree 1783.44001 2533.90725 1270.60448 61.43627 -482.13046 -320.41838
E(xc) -214.14916 -213.69413 -214.15754 -0.11488 -0.22312 0.10822
Local -3581.99990 -5107.18773 -2268.76951 -115.96597 1085.40643 716.63815
n-local -83.17392 -88.45460 -97.20552 -2.05501 -4.36360 -3.93138
augment 13.51091 13.89500 15.68814 0.62207 0.99335 0.56301
Kinetic 842.06081 845.28518 862.73923 8.78902 9.71859 1.84677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2467468 -4.5423298 -3.7287070 -0.3835610 1.3085161 0.0949483
in kB -0.4334887 -0.6064682 -0.4978375 -0.0512111 0.1747062 0.0126770
external PRESSURE = -0.5125981 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.411E+02 0.233E+01 0.366E+02 0.468E+02 -.376E+01 -.355E+02 -.509E+01 0.124E+01 -.111E+01 -.586E-04 0.447E-04 -.507E-04
-.275E+02 -.181E+02 0.130E+03 0.259E+02 0.160E+02 -.129E+03 0.153E+01 0.206E+01 -.147E+01 -.332E-04 0.396E-04 -.928E-04
-.102E+03 -.181E+03 -.429E+01 0.103E+03 0.181E+03 0.460E+01 -.102E+01 -.667E+00 -.186E+00 0.121E-04 0.824E-04 -.291E-04
0.137E+03 0.141E+03 -.101E+03 -.143E+03 -.143E+03 0.104E+03 0.562E+01 0.153E+01 -.276E+01 -.840E-04 -.258E-04 0.255E-05
0.153E+02 -.555E+00 0.116E+01 -.153E+02 0.582E+00 -.121E+01 0.220E-01 -.953E-01 -.354E-01 -.926E-04 -.207E-04 0.755E-05
0.149E+03 -.167E+03 -.541E+01 -.152E+03 0.173E+03 0.502E+01 0.346E+01 -.636E+01 0.450E+00 -.468E-04 0.921E-05 -.277E-04
0.993E+01 -.756E+01 0.821E+02 -.117E+02 0.735E+01 -.875E+02 0.159E+01 0.482E-01 0.532E+01 -.127E-04 0.345E-05 -.202E-04
-.978E+01 -.706E+02 0.305E+02 0.958E+01 0.749E+02 -.330E+02 0.366E+00 -.472E+01 0.264E+01 -.207E-05 0.141E-04 -.469E-05
-.471E+02 -.298E+02 -.517E+02 0.498E+02 0.298E+02 0.564E+02 -.287E+01 0.822E-01 -.485E+01 0.779E-05 0.176E-04 0.251E-05
0.539E+01 0.754E+02 -.375E+02 -.459E+01 -.800E+02 0.395E+02 -.837E+00 0.495E+01 -.216E+01 -.812E-05 -.219E-04 0.111E-04
0.372E+02 -.132E+02 -.699E+02 -.388E+02 0.168E+02 0.739E+02 0.165E+01 -.352E+01 -.404E+01 -.171E-04 0.681E-05 0.981E-05
0.686E+02 0.327E+02 0.306E+02 -.728E+02 -.331E+02 -.344E+02 0.426E+01 0.411E+00 0.366E+01 -.196E-04 0.156E-05 -.126E-04
-.343E+02 0.307E+02 -.166E+01 0.388E+02 -.342E+02 0.189E+01 -.453E+01 0.351E+01 -.227E+00 -.426E-04 0.298E-05 0.862E-06
0.247E+02 -.102E+02 0.443E+02 -.271E+02 0.114E+02 -.494E+02 0.247E+01 -.117E+01 0.506E+01 -.127E-04 -.114E-04 0.196E-04
0.220E+02 -.198E+02 -.421E+02 -.242E+02 0.221E+02 0.470E+02 0.215E+01 -.228E+01 -.487E+01 -.149E-04 -.157E-04 -.158E-04
0.851E+02 -.109E+02 0.657E+01 -.914E+02 0.986E+01 -.711E+01 0.582E+01 0.904E+00 0.577E+00 0.463E-05 -.283E-06 -.962E-05
0.111E+02 -.562E+02 -.610E+02 -.102E+02 0.592E+02 0.658E+02 -.107E+01 -.282E+01 -.480E+01 -.705E-05 0.114E-04 -.175E-05
0.131E+02 -.587E+02 0.498E+02 -.114E+02 0.618E+02 -.541E+02 -.169E+01 -.311E+01 0.435E+01 -.926E-05 0.442E-05 -.884E-05
-.121E+03 0.225E+03 -.241E+02 0.150E+03 -.245E+03 0.217E+02 -.285E+02 0.198E+02 0.218E+01 -.332E-04 0.377E-04 -.115E-03
-.312E+03 0.845E+02 0.186E+02 0.345E+03 -.871E+02 -.230E+02 -.333E+02 0.280E+01 0.442E+01 0.541E-04 0.115E-04 -.502E-04
0.153E+03 0.136E+02 -.253E+02 -.166E+03 -.384E+02 0.340E+02 0.127E+02 0.254E+02 -.863E+01 -.853E-04 0.774E-04 0.586E-05
-----------------------------------------------------------------------------------------------
0.372E+02 -.379E+02 0.641E+01 -.853E-13 0.995E-13 0.142E-13 -.372E+02 0.380E+02 -.646E+01 -.501E-03 0.269E-03 -.379E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26413 9.63811 10.20259 0.632859 -0.196479 0.021826
6.79678 11.26477 9.08998 -0.053693 -0.120401 -0.127883
7.33386 12.39148 9.57737 0.216102 0.086511 0.119246
4.66170 7.75265 11.46667 0.328298 -0.482571 0.164404
24.49250 10.01399 9.67304 0.054812 -0.068911 -0.082173
4.09840 11.48414 10.38887 0.654849 -0.038478 0.059578
6.46649 11.25351 8.04254 -0.133401 -0.157622 -0.030437
7.26307 13.35600 9.03240 0.167942 -0.434446 0.134885
7.87605 12.39278 10.53375 -0.246172 0.141543 -0.079074
4.83165 6.74514 11.90735 -0.031512 0.355197 -0.131889
4.34750 8.44584 12.26271 0.093839 0.008802 -0.022779
3.83840 7.67393 10.74293 0.044452 0.064291 -0.161924
25.35281 9.34698 9.71651 -0.049006 0.041533 0.004388
24.02568 10.23485 8.71481 0.013593 -0.001872 0.034842
24.08982 10.44188 10.58619 -0.018425 0.023591 0.047307
3.03336 11.31015 10.28605 -0.489328 -0.162129 0.039698
4.30461 12.03167 11.31942 -0.116702 0.171311 -0.038690
4.43481 12.08689 9.52922 0.098210 -0.069904 0.078747
5.90420 8.14738 10.85946 -0.131952 -0.051862 -0.199341
7.86254 9.53357 10.01771 -0.317559 0.235656 0.084646
4.74945 10.21342 10.47141 -0.717206 0.656239 0.084624
-----------------------------------------------------------------------------------
total drift: -0.005377 0.013842 -0.051209
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9811364420 eV
energy without entropy= -110.9928438401 energy(sigma->0) = -110.98503891
d Force = 0.2531309E-01[-0.386E-03, 0.510E-01] d Energy = 0.2523116E-01 0.819E-04
d Force =-0.5672373E+01[-0.488E+01,-0.647E+01] d Ewald =-0.5673079E+01 0.706E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8528925E-02 (-0.9814440E-01)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3884632 magnetization 0.1982181
free energy = -0.110989655430E+03 energy without entropy= -0.111001326009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1188790E-02 (-0.2118324E-02)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3870996 magnetization 0.1980521
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7857
0.7857
free energy = -0.110990844221E+03 energy without entropy= -0.111002581756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4754414E-03 (-0.5419701E-04)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3879828 magnetization 0.1981481
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9498
1.1859 0.7136
free energy = -0.110991319662E+03 energy without entropy= -0.111002993683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1860334E-04 (-0.2236528E-04)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3878423 magnetization 0.1981478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
2.2293 0.8594 0.6021
free energy = -0.110991338265E+03 energy without entropy= -0.111003040593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9497021E-04 (-0.9900541E-05)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3878833 magnetization 0.1979891
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
2.3009 0.6786 0.6786 0.7952
free energy = -0.110991433236E+03 energy without entropy= -0.111003165996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6004001E-04 (-0.2237389E-05)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3881138 magnetization 0.1980800
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0086
2.3234 0.7733 0.7733 0.5865 0.5865
free energy = -0.110991493276E+03 energy without entropy= -0.111003184500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3035132E-04 (-0.4575396E-06)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3879932 magnetization 0.1980896
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.3599 1.0810 1.0810 0.5964 0.5964 0.6648
free energy = -0.110991523627E+03 energy without entropy= -0.111003219169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3573978E-04 (-0.2122822E-06)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3879338 magnetization 0.1980834
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
2.4180 1.3460 1.3460 0.5979 0.5979 0.7304 0.6336
free energy = -0.110991559367E+03 energy without entropy= -0.111003260255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2494889E-04 (-0.8459659E-07)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3879599 magnetization 0.1980902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
2.4726 1.6690 1.2244 1.0421 0.5871 0.5871 0.7214 0.6027
free energy = -0.110991584316E+03 energy without entropy= -0.111003281638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1486315E-04 (-0.3580528E-07)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3879512 magnetization 0.1980855
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
2.5271 1.9300 1.1738 1.1738 0.9117 0.5830 0.5830 0.6733 0.6076
free energy = -0.110991599179E+03 energy without entropy= -0.111003298218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1045130E-04 (-0.1529260E-07)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3879460 magnetization 0.1980853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
2.5381 1.8179 1.3716 1.3716 0.8782 0.8782 0.5833 0.5833 0.6585 0.6083
free energy = -0.110991609630E+03 energy without entropy= -0.111003308875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 12) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1055890E-04 (-0.1590978E-07)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3879490 magnetization 0.1980869
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
2.5923 2.4926 1.5148 1.5148 0.9767 0.9767 0.5829 0.5829 0.7482 0.6118
0.6627
free energy = -0.110991620189E+03 energy without entropy= -0.111003319167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7333013E-05 (-0.1555795E-07)
number of electron 53.9999947 magnetization 1.9999991
augmentation part 2.3879490 magnetization 0.1980869
free energy = -0.110991627522E+03 energy without entropy= -0.111003327090E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4428 2 -59.3418 3 -59.1528 4 -59.4830 5 -58.4213
6 -60.0162 7 -42.6017 8 -42.3865 9 -42.2904 10 -41.6621
11 -41.7741 12 -41.8090 13 -42.0021 14 -42.0010 15 -42.0255
16 -42.4597 17 -42.3443 18 -42.3100 19 -80.3680 20 -79.6964
21 -81.1245
E-fermi : -5.1660 XC(G=0): -0.2771 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8937 1.00000
2 -24.7722 1.00000
3 -23.2193 1.00000
4 -19.1402 1.00000
5 -17.5116 1.00000
6 -16.7412 1.00000
7 -16.6642 1.00000
8 -14.4488 1.00000
9 -13.1940 1.00000
10 -11.9528 1.00000
11 -11.6126 1.00000
12 -11.3915 1.00000
13 -11.3224 1.00000
14 -10.6154 1.00000
15 -10.5165 1.00000
16 -10.2332 1.00000
17 -10.0896 1.00000
18 -10.0716 1.00000
19 -9.4297 1.00000
20 -8.2346 1.00000
21 -8.0192 1.00000
22 -7.8088 1.00000
23 -7.2874 1.00000
24 -7.1644 1.00000
25 -7.1193 1.00000
26 -6.6204 1.00000
27 -5.3451 1.01064
28 -5.3254 0.98936
29 -1.7038 -0.00000
30 -1.3913 -0.00000
31 -1.0714 -0.00000
32 -0.5551 -0.00000
33 -0.4040 -0.00000
34 -0.2587 -0.00000
35 -0.0041 -0.00000
36 0.0405 -0.00000
37 0.1709 0.00000
38 0.2536 0.00000
39 0.2809 0.00000
40 0.3157 0.00000
41 0.3466 0.00000
42 0.3929 0.00000
43 0.4022 0.00000
44 0.4951 0.00000
45 0.5250 0.00000
46 0.5389 0.00000
47 0.5512 0.00000
48 0.5828 0.00000
49 0.6069 0.00000
50 0.6120 0.00000
51 0.6342 0.00000
52 0.6707 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8427 1.00000
2 -24.7511 1.00000
3 -22.4519 1.00000
4 -18.9313 1.00000
5 -17.4911 1.00000
6 -16.6519 1.00000
7 -15.7736 1.00000
8 -14.2375 1.00000
9 -13.1530 1.00000
10 -11.8844 1.00000
11 -11.5048 1.00000
12 -11.3381 1.00000
13 -11.2551 1.00000
14 -10.6077 1.00000
15 -10.3308 1.00000
16 -10.1839 1.00000
17 -9.8444 1.00000
18 -9.8268 1.00000
19 -9.1525 1.00000
20 -8.0488 1.00000
21 -7.8098 1.00000
22 -7.3511 1.00000
23 -7.1609 1.00000
24 -7.0045 1.00000
25 -6.9335 1.00000
26 -6.5065 1.00000
27 -4.2148 -0.00000
28 -2.6754 -0.00000
29 -1.4390 -0.00000
30 -1.2512 -0.00000
31 -0.9760 -0.00000
32 -0.5093 -0.00000
33 -0.2719 -0.00000
34 -0.1472 -0.00000
35 0.0280 -0.00000
36 0.0590 -0.00000
37 0.2102 0.00000
38 0.2534 0.00000
39 0.2987 0.00000
40 0.3585 0.00000
41 0.3956 0.00000
42 0.4260 0.00000
43 0.4600 0.00000
44 0.5032 0.00000
45 0.5273 0.00000
46 0.5447 0.00000
47 0.5759 0.00000
48 0.6008 0.00000
49 0.6302 0.00000
50 0.6371 0.00000
51 0.6476 0.00000
52 0.6880 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.498 0.003 -0.002 -0.017 0.005 -0.004 -0.032
27.498 38.380 0.004 -0.003 -0.024 0.008 -0.006 -0.044
0.003 0.004 4.358 0.003 0.000 8.130 0.006 0.000
-0.002 -0.003 0.003 4.362 0.001 0.006 8.139 0.002
-0.017 -0.024 0.000 0.001 4.359 0.000 0.002 8.133
0.005 0.008 8.130 0.006 0.000 15.179 0.010 0.000
-0.004 -0.006 0.006 8.139 0.002 0.010 15.195 0.004
-0.032 -0.044 0.000 0.002 8.133 0.000 0.004 15.184
pseudopotential strength for first ion, spin component: 2
19.705 27.499 0.002 -0.001 -0.015 0.004 -0.002 -0.029
27.499 38.383 0.003 -0.002 -0.021 0.006 -0.003 -0.040
0.002 0.003 4.357 0.004 0.000 8.130 0.007 0.001
-0.001 -0.002 0.004 4.362 0.001 0.007 8.139 0.001
-0.015 -0.021 0.000 0.001 4.361 0.001 0.001 8.137
0.004 0.006 8.130 0.007 0.001 15.179 0.013 0.001
-0.002 -0.003 0.007 8.139 0.001 0.013 15.195 0.002
-0.029 -0.040 0.001 0.001 8.137 0.001 0.002 15.191
total augmentation occupancy for first ion, spin component: 1
10.982 -5.702 -0.738 0.677 0.031 0.316 -0.275 -0.043
-5.702 3.186 0.485 -0.439 0.085 -0.199 0.168 0.003
-0.738 0.485 4.911 -1.140 -0.521 -1.523 0.405 0.197
0.677 -0.439 -1.140 2.612 -1.135 0.406 -0.676 0.425
0.031 0.085 -0.521 -1.135 7.623 0.197 0.424 -2.572
0.316 -0.199 -1.523 0.406 0.197 0.496 -0.144 -0.074
-0.275 0.168 0.405 -0.676 0.424 -0.144 0.188 -0.158
-0.043 0.003 0.197 0.425 -2.572 -0.074 -0.158 0.904
total augmentation occupancy for first ion, spin component: 2
0.063 -0.048 0.032 -0.029 0.023 -0.015 0.014 -0.011
-0.048 0.036 -0.017 0.012 -0.032 0.010 -0.009 0.010
0.032 -0.017 0.021 -0.030 -0.004 -0.009 0.007 -0.002
-0.029 0.012 -0.030 0.014 -0.002 0.007 -0.007 0.004
0.023 -0.032 -0.004 -0.002 0.020 -0.002 0.004 -0.017
-0.015 0.010 -0.009 0.007 -0.002 0.004 -0.003 0.001
0.014 -0.009 0.007 -0.007 0.004 -0.003 0.003 -0.002
-0.011 0.010 -0.002 0.004 -0.017 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1233.63735 2011.10982 427.99748 46.85547 -607.75399 -396.07438
Hartree 1782.15102 2533.90861 1271.38960 61.54558 -481.62845 -321.23654
E(xc) -214.15583 -213.69401 -214.15578 -0.11537 -0.22306 0.10360
Local -3578.43740 -5107.47101 -2270.99171 -116.10620 1084.43348 718.72600
n-local -83.19391 -88.47522 -97.20750 -2.04074 -4.37478 -3.91825
augment 13.52332 13.89802 15.67961 0.62280 1.00250 0.56302
Kinetic 842.21692 845.22968 862.64638 8.77677 9.80222 1.96628
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3143816 -4.5499674 -3.6977801 -0.4616946 1.2579343 0.1297334
in kB -0.4425189 -0.6074879 -0.4937083 -0.0616431 0.1679528 0.0173213
external PRESSURE = -0.5145717 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.401E+02 0.238E+01 0.370E+02 0.459E+02 -.380E+01 -.359E+02 -.524E+01 0.121E+01 -.108E+01 0.368E-03 -.214E-04 -.327E-03
-.269E+02 -.184E+02 0.131E+03 0.253E+02 0.163E+02 -.129E+03 0.160E+01 0.205E+01 -.145E+01 0.391E-03 -.155E-03 -.237E-03
-.102E+03 -.180E+03 -.392E+01 0.103E+03 0.181E+03 0.419E+01 -.104E+01 -.678E+00 -.197E+00 0.337E-03 -.135E-03 -.309E-03
0.137E+03 0.141E+03 -.101E+03 -.142E+03 -.143E+03 0.104E+03 0.557E+01 0.158E+01 -.280E+01 0.197E-03 -.192E-03 -.121E-03
0.158E+02 -.506E-03 0.109E+01 -.157E+02 -.100E-01 -.113E+01 0.594E-01 -.441E-01 -.391E-01 0.156E-03 0.273E-03 -.459E-04
0.150E+03 -.167E+03 -.529E+01 -.152E+03 0.173E+03 0.487E+01 0.340E+01 -.636E+01 0.456E+00 0.381E-03 -.226E-03 -.213E-03
0.964E+01 -.743E+01 0.822E+02 -.113E+02 0.723E+01 -.876E+02 0.156E+01 0.560E-01 0.534E+01 0.118E-03 -.277E-04 -.239E-04
-.101E+02 -.706E+02 0.304E+02 0.997E+01 0.749E+02 -.329E+02 0.330E+00 -.472E+01 0.263E+01 0.103E-03 -.237E-04 -.556E-04
-.470E+02 -.297E+02 -.518E+02 0.496E+02 0.297E+02 0.567E+02 -.286E+01 0.998E-01 -.488E+01 0.879E-04 -.113E-04 -.815E-04
0.510E+01 0.755E+02 -.373E+02 -.427E+01 -.802E+02 0.394E+02 -.863E+00 0.498E+01 -.215E+01 0.446E-04 -.693E-04 -.111E-04
0.373E+02 -.130E+02 -.698E+02 -.388E+02 0.165E+02 0.738E+02 0.167E+01 -.350E+01 -.403E+01 0.446E-04 -.635E-04 -.258E-04
0.685E+02 0.327E+02 0.305E+02 -.727E+02 -.331E+02 -.343E+02 0.425E+01 0.415E+00 0.365E+01 0.443E-04 -.548E-04 -.274E-04
-.344E+02 0.306E+02 -.164E+01 0.389E+02 -.340E+02 0.187E+01 -.455E+01 0.349E+01 -.224E+00 0.980E-04 0.722E-05 -.859E-05
0.246E+02 -.104E+02 0.444E+02 -.270E+02 0.116E+02 -.494E+02 0.245E+01 -.119E+01 0.507E+01 0.143E-05 0.862E-04 -.929E-04
0.219E+02 -.200E+02 -.420E+02 -.241E+02 0.223E+02 0.469E+02 0.213E+01 -.231E+01 -.487E+01 0.530E-05 0.104E-03 0.669E-04
0.850E+02 -.109E+02 0.670E+01 -.912E+02 0.982E+01 -.724E+01 0.578E+01 0.899E+00 0.586E+00 0.956E-04 -.382E-04 -.361E-04
0.113E+02 -.565E+02 -.608E+02 -.104E+02 0.595E+02 0.656E+02 -.104E+01 -.285E+01 -.479E+01 0.707E-04 -.554E-04 -.911E-04
0.132E+02 -.586E+02 0.500E+02 -.114E+02 0.617E+02 -.543E+02 -.168E+01 -.311E+01 0.437E+01 0.101E-03 -.672E-04 -.192E-04
-.121E+03 0.224E+03 -.231E+02 0.149E+03 -.244E+03 0.206E+02 -.284E+02 0.197E+02 0.231E+01 0.435E-03 -.220E-03 -.330E-03
-.312E+03 0.845E+02 0.180E+02 0.345E+03 -.871E+02 -.223E+02 -.334E+02 0.283E+01 0.436E+01 0.342E-03 0.487E-04 -.545E-03
0.152E+03 0.138E+02 -.274E+02 -.165E+03 -.387E+02 0.363E+02 0.126E+02 0.255E+02 -.886E+01 0.422E-03 0.688E-05 -.450E-03
-----------------------------------------------------------------------------------------------
0.377E+02 -.380E+02 0.655E+01 -.568E-13 -.135E-12 0.213E-13 -.377E+02 0.380E+02 -.660E+01 0.384E-02 -.835E-03 -.298E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26204 9.64169 10.20196 0.561206 -0.209008 0.048653
6.79597 11.26371 9.08622 -0.021669 -0.068505 -0.094060
7.33587 12.39001 9.57571 0.172838 0.037474 0.077639
4.66343 7.74965 11.46742 0.301967 -0.425611 0.113438
24.49000 10.01061 9.67344 0.060981 -0.054787 -0.078478
4.09753 11.48608 10.39161 0.526646 -0.011176 0.039413
6.47300 11.25118 8.03706 -0.139138 -0.151931 -0.044618
7.27236 13.35587 9.03213 0.159837 -0.444284 0.127501
7.87273 12.38801 10.53394 -0.230198 0.143390 -0.051957
4.83760 6.74284 11.90397 -0.028158 0.319273 -0.106001
4.34539 8.44090 12.26464 0.119716 -0.000887 -0.034555
3.83860 7.66989 10.74459 0.056415 0.061910 -0.152861
25.35358 9.34807 9.71638 -0.048203 0.035053 0.004715
24.02657 10.23592 8.71473 0.009432 -0.004741 0.032169
24.09071 10.44296 10.58603 -0.020692 0.020081 0.046725
3.03055 11.31143 10.28646 -0.423778 -0.152611 0.051631
4.29889 12.03950 11.31926 -0.103114 0.168653 -0.023555
4.43173 12.08573 9.52988 0.116657 -0.051777 0.060712
5.90353 8.14883 10.85665 -0.149123 -0.036599 -0.190845
7.85974 9.53784 10.02025 -0.271657 0.236548 0.079710
4.74799 10.21840 10.47866 -0.649965 0.589536 0.094622
-----------------------------------------------------------------------------------
total drift: 0.000215 0.009861 -0.051049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9916275219 eV
energy without entropy= -111.0033270899 energy(sigma->0) = -110.99552738
d Force = 0.1049777E-01[ 0.989E-02, 0.111E-01] d Energy = 0.1049108E-01 0.669E-05
d Force = 0.5661300E+00[ 0.589E+00, 0.544E+00] d Ewald = 0.5661330E+00-0.302E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010491 1 .order -0.010498 -0.011110 -0.009886
(g-gl).g = 0.157E+00 g.g = 0.165E+00 gl.gl = 0.587E-01
g(Force) = 0.165E+00 g(Stress)= 0.000E+00 ortho = 0.351E-03
gamma = 2.66565
trial = 0.06683
opt step = 0.26732 (harmonic = 0.60669) maximal distance =0.03719777
next E = -111.031563 (d E = -0.05043)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6483779E-02 (-0.8829117E+00)
number of electron 53.9999956 magnetization 1.9999991
augmentation part 2.3897825 magnetization 0.1979384
free energy = -0.110998103968E+03 energy without entropy= -0.111009727320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1275560E-01 (-0.1905586E-01)
number of electron 53.9999956 magnetization 1.9999991
augmentation part 2.3869374 magnetization 0.1975247
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7941
0.7941
free energy = -0.111010859565E+03 energy without entropy= -0.111022622759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3118430E-02 (-0.4178688E-03)
number of electron 53.9999956 magnetization 1.9999991
augmentation part 2.3886429 magnetization 0.1978306
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0038
1.2739 0.7337
free energy = -0.111013977995E+03 energy without entropy= -0.111025609186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1151527E-03 (-0.1871941E-03)
number of electron 53.9999956 magnetization 1.9999991
augmentation part 2.3882588 magnetization 0.1978580
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
2.2287 0.8842 0.6227
free energy = -0.111014093147E+03 energy without entropy= -0.111025775778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9215101E-03 (-0.8017502E-04)
number of electron 53.9999955 magnetization 1.9999991
augmentation part 2.3883955 magnetization 0.1974568
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
2.3020 0.8053 0.6763 0.6763
free energy = -0.111015014657E+03 energy without entropy= -0.111026774787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2538789E-03 (-0.1455926E-04)
number of electron 53.9999955 magnetization 1.9999991
augmentation part 2.3889393 magnetization 0.1976645
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0144
2.3247 0.7879 0.7879 0.5858 0.5858
free energy = -0.111015268536E+03 energy without entropy= -0.111026931787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1549825E-03 (-0.3330725E-05)
number of electron 53.9999955 magnetization 1.9999991
augmentation part 2.3885977 magnetization 0.1977145
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
2.3618 1.0960 1.0960 0.6060 0.6060 0.6674
free energy = -0.111015423519E+03 energy without entropy= -0.111027092702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1804654E-03 (-0.1120852E-05)
number of electron 53.9999955 magnetization 1.9999991
augmentation part 2.3885194 magnetization 0.1977084
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
2.4399 1.4308 1.3431 0.6201 0.6201 0.6916 0.6423
free energy = -0.111015603984E+03 energy without entropy= -0.111027283426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1322114E-03 (-0.6263697E-06)
number of electron 53.9999955 magnetization 1.9999991
augmentation part 2.3885851 magnetization 0.1977176
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1098
2.4921 1.8324 1.0492 0.9758 0.6026 0.6026 0.7242 0.5993
free energy = -0.111015736196E+03 energy without entropy= -0.111027409220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5864842E-04 (-0.1839434E-06)
number of electron 53.9999955 magnetization 1.9999991
augmentation part 2.3885489 magnetization 0.1977015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
2.5204 1.9625 1.1281 1.1281 0.8942 0.5934 0.5934 0.6769 0.6073
free energy = -0.111015794844E+03 energy without entropy= -0.111027472959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5855621E-04 (-0.1122938E-06)
number of electron 53.9999955 magnetization 1.9999991
augmentation part 2.3885376 magnetization 0.1977021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
2.5114 1.9351 1.3395 1.3395 0.8230 0.8230 0.5944 0.5944 0.6665 0.6018
free energy = -0.111015853400E+03 energy without entropy= -0.111027531205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5636654E-04 (-0.1290816E-06)
number of electron 53.9999955 magnetization 1.9999991
augmentation part 2.3885510 magnetization 0.1977065
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2071
2.6478 2.6123 1.5235 1.4469 0.9140 0.9140 0.5916 0.5916 0.7530 0.6754
0.6084
free energy = -0.111015909767E+03 energy without entropy= -0.111027586644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3922681E-04 (-0.1218559E-06)
number of electron 53.9999955 magnetization 1.9999991
augmentation part 2.3885506 magnetization 0.1976987
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
3.3403 2.5148 1.5430 1.4552 0.7820 0.7820 0.8834 0.8834 0.5876 0.5876
0.6551 0.6106
free energy = -0.111015948994E+03 energy without entropy= -0.111027628132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1999811E-04 (-0.6692539E-07)
number of electron 53.9999955 magnetization 1.9999991
augmentation part 2.3885543 magnetization 0.1976996
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
4.2628 2.5216 1.5808 1.5808 1.3286 1.0093 0.8206 0.8206 0.5894 0.5894
0.7137 0.6238 0.6238
free energy = -0.111015968992E+03 energy without entropy= -0.111027647558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1890507E-04 (-0.7698049E-07)
number of electron 53.9999955 magnetization 1.9999991
augmentation part 2.3885533 magnetization 0.1977014
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
5.2553 2.5610 1.9607 1.5323 1.5323 0.8257 0.8257 0.9670 0.5894 0.5894
0.8353 0.6907 0.6214 0.6214
free energy = -0.111015987897E+03 energy without entropy= -0.111027666184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9511964E-05 (-0.3519388E-07)
number of electron 53.9999955 magnetization 1.9999991
augmentation part 2.3885533 magnetization 0.1977014
free energy = -0.111015997409E+03 energy without entropy= -0.111027675799E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4341 2 -59.3621 3 -59.1716 4 -59.4768 5 -58.4305
6 -59.9899 7 -42.6177 8 -42.3941 9 -42.3158 10 -41.6998
11 -41.7522 12 -41.7812 13 -42.0115 14 -42.0093 15 -42.0298
16 -42.3599 17 -42.3203 18 -42.2944 19 -80.3495 20 -79.7033
21 -81.1180
E-fermi : -5.1758 XC(G=0): -0.2808 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9041 1.00000
2 -24.7525 1.00000
3 -23.2436 1.00000
4 -19.1285 1.00000
5 -17.4754 1.00000
6 -16.7494 1.00000
7 -16.6562 1.00000
8 -14.4741 1.00000
9 -13.2049 1.00000
10 -11.9476 1.00000
11 -11.6080 1.00000
12 -11.3929 1.00000
13 -11.2966 1.00000
14 -10.5842 1.00000
15 -10.5049 1.00000
16 -10.2345 1.00000
17 -10.0946 1.00000
18 -10.0802 1.00000
19 -9.4438 1.00000
20 -8.2414 1.00000
21 -7.9947 1.00000
22 -7.7980 1.00000
23 -7.2843 1.00000
24 -7.1642 1.00000
25 -7.1082 1.00000
26 -6.6098 1.00000
27 -5.3536 1.00950
28 -5.3361 0.99050
29 -1.7299 -0.00000
30 -1.4004 -0.00000
31 -1.0430 -0.00000
32 -0.5462 -0.00000
33 -0.4016 -0.00000
34 -0.2559 -0.00000
35 -0.0047 -0.00000
36 0.0388 -0.00000
37 0.1691 0.00000
38 0.2515 0.00000
39 0.2794 0.00000
40 0.3137 0.00000
41 0.3416 0.00000
42 0.3938 0.00000
43 0.3999 0.00000
44 0.4872 0.00000
45 0.5169 0.00000
46 0.5384 0.00000
47 0.5481 0.00000
48 0.5747 0.00000
49 0.6011 0.00000
50 0.6087 0.00000
51 0.6242 0.00000
52 0.6692 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8531 1.00000
2 -24.7307 1.00000
3 -22.4795 1.00000
4 -18.9165 1.00000
5 -17.4547 1.00000
6 -16.6438 1.00000
7 -15.7827 1.00000
8 -14.2632 1.00000
9 -13.1636 1.00000
10 -11.8769 1.00000
11 -11.4950 1.00000
12 -11.3431 1.00000
13 -11.2353 1.00000
14 -10.5672 1.00000
15 -10.3238 1.00000
16 -10.1900 1.00000
17 -9.8494 1.00000
18 -9.8354 1.00000
19 -9.1652 1.00000
20 -8.0376 1.00000
21 -7.7827 1.00000
22 -7.3541 1.00000
23 -7.1662 1.00000
24 -6.9871 1.00000
25 -6.9321 1.00000
26 -6.5035 1.00000
27 -4.2311 -0.00000
28 -2.6843 -0.00000
29 -1.4461 -0.00000
30 -1.2620 -0.00000
31 -0.9506 -0.00000
32 -0.4990 -0.00000
33 -0.2676 -0.00000
34 -0.1508 -0.00000
35 0.0263 -0.00000
36 0.0720 -0.00000
37 0.2071 0.00000
38 0.2534 0.00000
39 0.3012 0.00000
40 0.3539 0.00000
41 0.3952 0.00000
42 0.4175 0.00000
43 0.4597 0.00000
44 0.4982 0.00000
45 0.5255 0.00000
46 0.5392 0.00000
47 0.5715 0.00000
48 0.5971 0.00000
49 0.6263 0.00000
50 0.6370 0.00000
51 0.6563 0.00000
52 0.6896 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.702 27.496 0.003 -0.003 -0.017 0.005 -0.005 -0.032
27.496 38.378 0.004 -0.004 -0.023 0.007 -0.007 -0.044
0.003 0.004 4.357 0.003 0.000 8.130 0.006 0.000
-0.003 -0.004 0.003 4.362 0.001 0.006 8.139 0.002
-0.017 -0.023 0.000 0.001 4.359 0.000 0.002 8.133
0.005 0.007 8.130 0.006 0.000 15.178 0.010 0.000
-0.005 -0.007 0.006 8.139 0.002 0.010 15.194 0.004
-0.032 -0.044 0.000 0.002 8.133 0.000 0.004 15.184
pseudopotential strength for first ion, spin component: 2
19.703 27.498 0.002 -0.001 -0.015 0.004 -0.002 -0.028
27.498 38.380 0.003 -0.002 -0.021 0.006 -0.003 -0.040
0.002 0.003 4.357 0.004 0.000 8.130 0.007 0.001
-0.001 -0.002 0.004 4.362 0.001 0.007 8.138 0.001
-0.015 -0.021 0.000 0.001 4.361 0.001 0.001 8.137
0.004 0.006 8.130 0.007 0.001 15.178 0.013 0.001
-0.002 -0.003 0.007 8.138 0.001 0.013 15.194 0.002
-0.028 -0.040 0.001 0.001 8.137 0.001 0.002 15.190
total augmentation occupancy for first ion, spin component: 1
10.973 -5.696 -0.725 0.687 0.145 0.311 -0.280 -0.088
-5.696 3.182 0.478 -0.447 0.016 -0.197 0.171 0.030
-0.725 0.478 4.903 -1.122 -0.513 -1.520 0.397 0.193
0.687 -0.447 -1.122 2.619 -1.144 0.398 -0.678 0.429
0.145 0.016 -0.513 -1.144 7.614 0.194 0.428 -2.569
0.311 -0.197 -1.520 0.398 0.194 0.495 -0.141 -0.073
-0.280 0.171 0.397 -0.678 0.428 -0.141 0.189 -0.160
-0.088 0.030 0.193 0.429 -2.569 -0.073 -0.160 0.903
total augmentation occupancy for first ion, spin component: 2
0.065 -0.049 0.031 -0.030 0.024 -0.015 0.015 -0.012
-0.049 0.037 -0.016 0.011 -0.032 0.010 -0.009 0.010
0.031 -0.016 0.020 -0.030 -0.004 -0.009 0.007 -0.002
-0.030 0.011 -0.030 0.017 -0.001 0.007 -0.007 0.004
0.024 -0.032 -0.004 -0.001 0.021 -0.002 0.004 -0.018
-0.015 0.010 -0.009 0.007 -0.002 0.004 -0.003 0.001
0.015 -0.009 0.007 -0.007 0.004 -0.003 0.003 -0.002
-0.012 0.010 -0.002 0.004 -0.018 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1226.07182 2011.93013 432.77457 46.75822 -606.69722 -400.07167
Hartree 1778.14159 2533.71538 1273.81792 61.89199 -480.05197 -323.63133
E(xc) -214.16832 -213.68658 -214.14333 -0.11683 -0.22296 0.08962
Local -3567.48019 -5107.89755 -2277.82960 -116.59452 1081.39434 724.83315
n-local -83.24413 -88.52818 -97.19148 -1.99214 -4.41154 -3.87870
augment 13.56005 13.90804 15.65318 0.62478 1.03118 0.56311
Kinetic 842.63639 845.02038 862.33367 8.73917 10.06488 2.32480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5386457 -4.5942190 -3.6409272 -0.6893269 1.1067073 0.2289752
in kB -0.4724615 -0.6133961 -0.4861176 -0.0920353 0.1477618 0.0305716
external PRESSURE = -0.5239917 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.369E+02 0.253E+01 0.381E+02 0.430E+02 -.387E+01 -.369E+02 -.570E+01 0.110E+01 -.101E+01 0.501E-05 -.747E-04 0.237E-04
-.250E+02 -.192E+02 0.132E+03 0.232E+02 0.172E+02 -.131E+03 0.181E+01 0.204E+01 -.139E+01 0.253E-04 0.359E-04 -.702E-04
-.102E+03 -.180E+03 -.279E+01 0.103E+03 0.180E+03 0.297E+01 -.111E+01 -.706E+00 -.231E+00 0.137E-03 0.773E-04 -.571E-04
0.135E+03 0.141E+03 -.101E+03 -.140E+03 -.143E+03 0.104E+03 0.543E+01 0.173E+01 -.294E+01 0.864E-04 -.198E-04 -.466E-04
0.170E+02 0.167E+01 0.848E+00 -.171E+02 -.179E+01 -.868E+00 0.165E+00 0.109E+00 -.533E-01 0.459E-04 0.115E-03 -.232E-04
0.150E+03 -.168E+03 -.491E+01 -.153E+03 0.174E+03 0.441E+01 0.323E+01 -.633E+01 0.477E+00 -.206E-04 0.728E-04 0.787E-05
0.876E+01 -.707E+01 0.824E+02 -.104E+02 0.686E+01 -.879E+02 0.145E+01 0.789E-01 0.539E+01 0.119E-04 0.616E-05 -.568E-04
-.112E+02 -.705E+02 0.302E+02 0.111E+02 0.747E+02 -.327E+02 0.220E+00 -.474E+01 0.260E+01 0.362E-04 0.282E-04 -.357E-04
-.465E+02 -.295E+02 -.524E+02 0.492E+02 0.295E+02 0.574E+02 -.280E+01 0.154E+00 -.497E+01 0.523E-04 0.582E-05 -.278E-05
0.422E+01 0.760E+02 -.369E+02 -.330E+01 -.808E+02 0.390E+02 -.942E+00 0.505E+01 -.212E+01 0.169E-04 -.226E-04 -.133E-04
0.375E+02 -.125E+02 -.695E+02 -.391E+02 0.159E+02 0.734E+02 0.173E+01 -.344E+01 -.401E+01 0.209E-04 0.237E-05 -.195E-04
0.684E+02 0.328E+02 0.303E+02 -.725E+02 -.332E+02 -.340E+02 0.424E+01 0.425E+00 0.360E+01 0.188E-04 -.116E-04 -.123E-04
-.348E+02 0.300E+02 -.158E+01 0.394E+02 -.334E+02 0.180E+01 -.460E+01 0.342E+01 -.217E+00 -.260E-04 0.515E-04 -.846E-05
0.242E+02 -.109E+02 0.444E+02 -.266E+02 0.122E+02 -.495E+02 0.240E+01 -.126E+01 0.508E+01 0.356E-04 0.284E-04 0.232E-04
0.215E+02 -.205E+02 -.419E+02 -.236E+02 0.229E+02 0.468E+02 0.208E+01 -.237E+01 -.485E+01 0.318E-04 0.219E-04 -.341E-04
0.847E+02 -.107E+02 0.709E+01 -.906E+02 0.970E+01 -.762E+01 0.566E+01 0.884E+00 0.613E+00 0.606E-06 -.365E-05 -.642E-05
0.119E+02 -.573E+02 -.601E+02 -.110E+02 0.604E+02 0.649E+02 -.956E+00 -.296E+01 -.475E+01 0.147E-04 -.144E-04 -.165E-04
0.133E+02 -.582E+02 0.507E+02 -.115E+02 0.613E+02 -.551E+02 -.164E+01 -.308E+01 0.444E+01 0.144E-04 0.106E-04 -.166E-04
-.119E+03 0.223E+03 -.202E+02 0.147E+03 -.243E+03 0.173E+02 -.284E+02 0.195E+02 0.270E+01 0.805E-04 -.104E-04 -.922E-04
-.313E+03 0.843E+02 0.160E+02 0.346E+03 -.869E+02 -.201E+02 -.335E+02 0.291E+01 0.416E+01 0.243E-03 -.119E-03 0.637E-04
0.150E+03 0.142E+02 -.336E+02 -.163E+03 -.397E+02 0.433E+02 0.122E+02 0.258E+02 -.955E+01 0.763E-04 -.283E-04 0.272E-03
-----------------------------------------------------------------------------------------------
0.389E+02 -.383E+02 0.697E+01 -.568E-13 0.284E-13 0.213E-13 -.389E+02 0.383E+02 -.701E+01 0.907E-03 0.151E-03 -.121E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25577 9.65240 10.20008 0.324769 -0.240208 0.127029
6.79352 11.26055 9.07494 0.070386 0.081690 0.002000
7.34191 12.38560 9.57074 0.046117 -0.097328 -0.048689
4.66864 7.74064 11.46968 0.224326 -0.251922 -0.034625
24.48250 10.00047 9.67465 0.075048 -0.012600 -0.071220
4.09490 11.49191 10.39985 0.145858 0.082967 -0.017097
6.49252 11.24417 8.02061 -0.151318 -0.137357 -0.078064
7.30026 13.35549 9.03130 0.136818 -0.481564 0.109351
7.86276 12.37370 10.53451 -0.184841 0.148597 0.023980
4.85547 6.73595 11.89382 -0.014585 0.212477 -0.031120
4.33906 8.42609 12.27043 0.200194 -0.031601 -0.072193
3.83918 7.65777 10.74958 0.095090 0.053672 -0.126570
25.35591 9.35133 9.71600 -0.047400 0.017400 0.004975
24.02924 10.23912 8.71446 0.000401 -0.015082 0.027444
24.09337 10.44619 10.58552 -0.024400 0.006766 0.040696
3.02211 11.31530 10.28768 -0.231598 -0.126082 0.087777
4.28171 12.06300 11.31880 -0.063195 0.156526 0.012528
4.42248 12.08224 9.53184 0.172562 -0.000531 0.007197
5.90153 8.15319 10.84823 -0.201089 0.007686 -0.164544
7.85134 9.55065 10.02786 -0.134184 0.236482 0.066151
4.74362 10.23334 10.50038 -0.438957 0.390012 0.134995
-----------------------------------------------------------------------------------
total drift: -0.017559 0.014069 -0.038834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0159974087 eV
energy without entropy= -111.0276757986 energy(sigma->0) = -111.01989021
d Force = 0.2446227E-01[ 0.193E-01, 0.297E-01] d Energy = 0.2436989E-01 0.924E-04
d Force = 0.1967955E+01[ 0.217E+01, 0.177E+01] d Ewald = 0.1968071E+01-0.115E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5632930E-01 (-0.3524709E+01)
number of electron 53.9999997 magnetization 1.9999991
augmentation part 2.3900857 magnetization 0.1965195
free energy = -0.110959658596E+03 energy without entropy= -0.110971265132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5871082E-01 (-0.7793724E-01)
number of electron 53.9999998 magnetization 1.9999992
augmentation part 2.3887672 magnetization 0.1962583
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8024
0.8024
free energy = -0.111018369413E+03 energy without entropy= -0.111030078803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9374844E-02 (-0.1651028E-02)
number of electron 53.9999998 magnetization 1.9999993
augmentation part 2.3885518 magnetization 0.1969381
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
1.4114 0.7642
free energy = -0.111027744257E+03 energy without entropy= -0.111039355732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6874717E-03 (-0.6673862E-03)
number of electron 53.9999998 magnetization 1.9999994
augmentation part 2.3886005 magnetization 0.1969185
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
2.2089 0.9257 0.6569
free energy = -0.111027056785E+03 energy without entropy= -0.111038687750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3933237E-02 (-0.2635209E-03)
number of electron 53.9999998 magnetization 1.9999994
augmentation part 2.3885917 magnetization 0.1962723
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
2.2961 0.8410 0.6581 0.6581
free energy = -0.111030990023E+03 energy without entropy= -0.111042737720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6619400E-03 (-0.2816537E-04)
number of electron 53.9999998 magnetization 1.9999994
augmentation part 2.3891564 magnetization 0.1964853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0488
2.3313 0.8648 0.8648 0.6306 0.5526
free energy = -0.111031651963E+03 energy without entropy= -0.111043293868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4489412E-03 (-0.1024369E-04)
number of electron 53.9999998 magnetization 1.9999995
augmentation part 2.3886789 magnetization 0.1966511
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.3695 1.1368 1.1368 0.6629 0.6629 0.6497
free energy = -0.111032100904E+03 energy without entropy= -0.111043734973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4925685E-03 (-0.4330064E-05)
number of electron 53.9999998 magnetization 1.9999996
augmentation part 2.3885634 magnetization 0.1966299
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
2.4581 1.6239 1.2127 0.6579 0.6579 0.6884 0.6188
free energy = -0.111032593472E+03 energy without entropy= -0.111044247822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3092187E-03 (-0.1739290E-05)
number of electron 53.9999998 magnetization 1.9999996
augmentation part 2.3887453 magnetization 0.1966542
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
2.4884 1.9110 0.9521 0.9521 0.6156 0.6156 0.7529 0.6019
free energy = -0.111032902691E+03 energy without entropy= -0.111044542183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1562852E-03 (-0.4872807E-06)
number of electron 53.9999998 magnetization 1.9999996
augmentation part 2.3886977 magnetization 0.1966189
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
2.5268 1.9816 1.0788 1.0788 0.9261 0.6042 0.6042 0.6815 0.6093
free energy = -0.111033058976E+03 energy without entropy= -0.111044706447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1517261E-03 (-0.3170196E-06)
number of electron 53.9999998 magnetization 1.9999997
augmentation part 2.3886741 magnetization 0.1966118
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.5168 1.9590 1.3216 1.3216 0.8351 0.8351 0.6031 0.6031 0.6756 0.6061
free energy = -0.111033210702E+03 energy without entropy= -0.111044859892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1658478E-03 (-0.4314078E-06)
number of electron 53.9999998 magnetization 1.9999998
augmentation part 2.3887085 magnetization 0.1966236
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
2.5988 2.5988 1.6899 1.2462 0.9277 0.9277 0.5938 0.5938 0.7526 0.6821
0.6101
free energy = -0.111033376550E+03 energy without entropy= -0.111045023209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1164878E-03 (-0.4624834E-06)
number of electron 53.9999998 magnetization 1.9999998
augmentation part 2.3887021 magnetization 0.1966127
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
3.5461 2.5183 1.7396 1.1165 1.1165 0.7904 0.7904 0.8362 0.5876 0.5876
0.6576 0.6138
free energy = -0.111033493038E+03 energy without entropy= -0.111045143077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5649355E-04 (-0.2477607E-06)
number of electron 53.9999998 magnetization 1.9999999
augmentation part 2.3887027 magnetization 0.1966157
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
4.3400 2.5285 1.7208 1.2565 1.2565 0.9892 0.8245 0.8245 0.5914 0.5914
0.7116 0.6292 0.6292
free energy = -0.111033549532E+03 energy without entropy= -0.111045198817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3780996E-04 (-0.1583186E-06)
number of electron 53.9999998 magnetization 1.9999999
augmentation part 2.3887055 magnetization 0.1966209
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
5.2416 2.5560 1.6217 1.6055 1.6055 1.1365 0.8322 0.8322 0.5903 0.5903
0.8176 0.6839 0.6261 0.6261
free energy = -0.111033587342E+03 energy without entropy= -0.111045235670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3335838E-04 (-0.1360097E-06)
number of electron 53.9999998 magnetization 1.9999999
augmentation part 2.3887051 magnetization 0.1966195
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
6.0791 2.6199 2.3017 1.5474 1.5474 1.0015 1.0015 0.8146 0.8146 0.8441
0.5912 0.5912 0.6755 0.6203 0.6203
free energy = -0.111033620700E+03 energy without entropy= -0.111045269352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1976944E-04 (-0.6858861E-07)
number of electron 53.9999998 magnetization 2.0000000
augmentation part 2.3887044 magnetization 0.1966170
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
6.8155 2.7863 2.3894 1.6516 1.6516 1.1267 1.1267 0.8254 0.8254 0.9502
0.5913 0.5913 0.7577 0.6665 0.6191 0.6191
free energy = -0.111033640469E+03 energy without entropy= -0.111045289560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1474652E-04 (-0.4387148E-07)
number of electron 53.9999998 magnetization 2.0000000
augmentation part 2.3887057 magnetization 0.1966176
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
7.3555 3.0922 2.4238 1.8078 1.8078 1.3045 1.0288 0.9690 0.9690 0.8177
0.8177 0.5914 0.5914 0.7259 0.6563 0.6179 0.6179
free energy = -0.111033655216E+03 energy without entropy= -0.111045304099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9393623E-05 (-0.2393480E-07)
number of electron 53.9999998 magnetization 2.0000000
augmentation part 2.3887057 magnetization 0.1966176
free energy = -0.111033664610E+03 energy without entropy= -0.111045313498E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4216 2 -59.4109 3 -59.2179 4 -59.4702 5 -58.4496
6 -59.9423 7 -42.6425 8 -42.4044 9 -42.3638 10 -41.7758
11 -41.7113 12 -41.7293 13 -42.0208 14 -42.0166 15 -42.0287
16 -42.1654 17 -42.2599 18 -42.2629 19 -80.3164 20 -79.7213
21 -81.1034
E-fermi : -5.2021 XC(G=0): -0.2824 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9284 1.00000
2 -24.7093 1.00000
3 -23.2936 1.00000
4 -19.1086 1.00000
5 -17.3979 1.00000
6 -16.7599 1.00000
7 -16.6407 1.00000
8 -14.5199 1.00000
9 -13.2244 1.00000
10 -11.9388 1.00000
11 -11.6008 1.00000
12 -11.3912 1.00000
13 -11.2448 1.00000
14 -10.5504 1.00000
15 -10.4509 1.00000
16 -10.2376 1.00000
17 -10.0935 1.00000
18 -10.0865 1.00000
19 -9.4718 1.00000
20 -8.2673 1.00000
21 -7.9451 1.00000
22 -7.7669 1.00000
23 -7.2860 1.00000
24 -7.1685 1.00000
25 -7.0791 1.00000
26 -6.5894 1.00000
27 -5.3779 1.00762
28 -5.3639 0.99238
29 -1.7932 -0.00000
30 -1.4212 -0.00000
31 -0.9854 -0.00000
32 -0.5358 -0.00000
33 -0.3977 -0.00000
34 -0.2528 -0.00000
35 -0.0070 -0.00000
36 0.0494 -0.00000
37 0.1725 0.00000
38 0.2504 0.00000
39 0.2838 0.00000
40 0.3147 0.00000
41 0.3431 0.00000
42 0.3895 0.00000
43 0.4029 0.00000
44 0.4846 0.00000
45 0.5130 0.00000
46 0.5351 0.00000
47 0.5461 0.00000
48 0.5729 0.00000
49 0.6018 0.00000
50 0.6071 0.00000
51 0.6243 0.00000
52 0.6712 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8783 1.00000
2 -24.6850 1.00000
3 -22.5381 1.00000
4 -18.8898 1.00000
5 -17.3770 1.00000
6 -16.6283 1.00000
7 -15.7968 1.00000
8 -14.3097 1.00000
9 -13.1829 1.00000
10 -11.8631 1.00000
11 -11.4792 1.00000
12 -11.3502 1.00000
13 -11.1923 1.00000
14 -10.4868 1.00000
15 -10.3097 1.00000
16 -10.2002 1.00000
17 -9.8480 1.00000
18 -9.8412 1.00000
19 -9.1926 1.00000
20 -8.0249 1.00000
21 -7.7198 1.00000
22 -7.3591 1.00000
23 -7.1805 1.00000
24 -6.9666 1.00000
25 -6.9195 1.00000
26 -6.4981 1.00000
27 -4.2693 -0.00000
28 -2.7047 -0.00000
29 -1.4767 -0.00000
30 -1.2813 -0.00000
31 -0.8988 -0.00000
32 -0.4846 -0.00000
33 -0.2633 -0.00000
34 -0.1508 -0.00000
35 0.0223 -0.00000
36 0.0814 -0.00000
37 0.2051 0.00000
38 0.2555 0.00000
39 0.3003 0.00000
40 0.3570 0.00000
41 0.3966 0.00000
42 0.4202 0.00000
43 0.4639 0.00000
44 0.4970 0.00000
45 0.5250 0.00000
46 0.5407 0.00000
47 0.5709 0.00000
48 0.6001 0.00000
49 0.6238 0.00000
50 0.6337 0.00000
51 0.6539 0.00000
52 0.6888 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.701 27.494 0.003 -0.003 -0.017 0.005 -0.006 -0.031
27.494 38.376 0.004 -0.004 -0.023 0.007 -0.008 -0.043
0.003 0.004 4.357 0.003 0.000 8.129 0.006 0.000
-0.003 -0.004 0.003 4.362 0.001 0.006 8.138 0.002
-0.017 -0.023 0.000 0.001 4.359 0.000 0.002 8.133
0.005 0.007 8.129 0.006 0.000 15.177 0.011 0.001
-0.006 -0.008 0.006 8.138 0.002 0.011 15.194 0.004
-0.031 -0.043 0.000 0.002 8.133 0.001 0.004 15.183
pseudopotential strength for first ion, spin component: 2
19.701 27.495 0.002 -0.002 -0.015 0.004 -0.003 -0.028
27.495 38.377 0.003 -0.002 -0.021 0.005 -0.004 -0.039
0.002 0.003 4.357 0.004 0.000 8.129 0.007 0.001
-0.002 -0.002 0.004 4.361 0.001 0.007 8.137 0.001
-0.015 -0.021 0.000 0.001 4.361 0.001 0.001 8.136
0.004 0.005 8.129 0.007 0.001 15.176 0.013 0.002
-0.003 -0.004 0.007 8.137 0.001 0.013 15.192 0.002
-0.028 -0.039 0.001 0.001 8.136 0.002 0.002 15.189
total augmentation occupancy for first ion, spin component: 1
10.942 -5.677 -0.703 0.700 0.381 0.303 -0.286 -0.182
-5.677 3.170 0.467 -0.459 -0.127 -0.193 0.176 0.086
-0.703 0.467 4.881 -1.089 -0.491 -1.512 0.383 0.184
0.700 -0.459 -1.089 2.636 -1.152 0.384 -0.683 0.435
0.381 -0.127 -0.491 -1.152 7.584 0.185 0.434 -2.558
0.303 -0.193 -1.512 0.384 0.185 0.492 -0.135 -0.069
-0.286 0.176 0.383 -0.683 0.434 -0.135 0.190 -0.162
-0.182 0.086 0.184 0.435 -2.558 -0.069 -0.162 0.899
total augmentation occupancy for first ion, spin component: 2
0.068 -0.051 0.030 -0.030 0.024 -0.014 0.015 -0.012
-0.051 0.038 -0.015 0.010 -0.033 0.009 -0.009 0.010
0.030 -0.015 0.019 -0.031 -0.004 -0.008 0.007 -0.002
-0.030 0.010 -0.031 0.022 -0.000 0.007 -0.008 0.004
0.024 -0.033 -0.004 -0.000 0.024 -0.002 0.004 -0.018
-0.014 0.009 -0.008 0.007 -0.002 0.004 -0.002 0.001
0.015 -0.009 0.007 -0.008 0.004 -0.002 0.003 -0.002
-0.012 0.010 -0.002 0.004 -0.018 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1210.47396 2012.54881 442.60946 46.79593 -604.41435 -407.61571
Hartree 1769.50701 2532.41911 1278.97097 62.66152 -476.58069 -328.13917
E(xc) -214.15877 -213.63915 -214.08566 -0.11965 -0.22338 0.06136
Local -3544.42662 -5106.80567 -2292.21580 -117.87294 1074.78477 736.29868
n-local -83.26627 -88.57129 -97.04913 -1.89130 -4.48194 -3.78388
augment 13.63066 13.92376 15.60954 0.62758 1.09123 0.56415
Kinetic 843.25329 844.41337 861.55192 8.66275 10.64331 3.04281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0425849 -4.7669071 -3.6645467 -1.1361185 0.8189448 0.4282417
in kB -0.5397448 -0.6364525 -0.4892711 -0.1516886 0.1093412 0.0571766
external PRESSURE = -0.5551562 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.305E+02 0.275E+01 0.402E+02 0.370E+02 -.397E+01 -.390E+02 -.660E+01 0.902E+00 -.871E+00 -.922E-04 0.220E-04 0.406E-04
-.211E+02 -.207E+02 0.135E+03 0.192E+02 0.191E+02 -.134E+03 0.222E+01 0.202E+01 -.127E+01 -.510E-04 0.325E-04 0.290E-04
-.101E+03 -.179E+03 -.491E+00 0.102E+03 0.179E+03 0.502E+00 -.123E+01 -.741E+00 -.308E+00 -.181E-04 0.115E-04 0.282E-04
0.131E+03 0.141E+03 -.102E+03 -.136E+03 -.143E+03 0.105E+03 0.514E+01 0.204E+01 -.320E+01 -.437E-04 0.465E-04 -.137E-04
0.195E+02 0.499E+01 0.374E+00 -.198E+02 -.533E+01 -.350E+00 0.380E+00 0.411E+00 -.785E-01 0.257E-04 0.665E-04 -.109E-04
0.151E+03 -.170E+03 -.409E+01 -.155E+03 0.176E+03 0.345E+01 0.288E+01 -.627E+01 0.522E+00 -.299E-04 -.709E-04 0.263E-04
0.693E+01 -.636E+01 0.827E+02 -.834E+01 0.612E+01 -.883E+02 0.124E+01 0.124E+00 0.547E+01 -.610E-05 0.262E-05 -.476E-05
-.133E+02 -.702E+02 0.297E+02 0.134E+02 0.744E+02 -.321E+02 0.187E-02 -.476E+01 0.254E+01 0.260E-05 0.188E-05 -.256E-05
-.456E+02 -.291E+02 -.534E+02 0.481E+02 0.290E+02 0.586E+02 -.268E+01 0.266E+00 -.511E+01 -.132E-05 -.451E-07 0.457E-05
0.244E+01 0.768E+02 -.359E+02 -.132E+01 -.820E+02 0.380E+02 -.111E+01 0.520E+01 -.205E+01 -.537E-05 0.606E-05 -.683E-05
0.380E+02 -.113E+02 -.688E+02 -.395E+02 0.145E+02 0.726E+02 0.183E+01 -.332E+01 -.396E+01 -.360E-05 0.114E-04 -.173E-04
0.680E+02 0.329E+02 0.298E+02 -.721E+02 -.333E+02 -.334E+02 0.423E+01 0.445E+00 0.352E+01 0.128E-05 0.144E-04 0.230E-05
-.356E+02 0.289E+02 -.144E+01 0.402E+02 -.322E+02 0.165E+01 -.470E+01 0.328E+01 -.201E+00 -.224E-05 0.147E-04 -.262E-05
0.233E+02 -.120E+02 0.445E+02 -.256E+02 0.133E+02 -.496E+02 0.229E+01 -.140E+01 0.508E+01 0.105E-04 0.163E-04 -.136E-05
0.206E+02 -.216E+02 -.417E+02 -.226E+02 0.240E+02 0.465E+02 0.196E+01 -.250E+01 -.481E+01 0.942E-05 0.160E-04 -.389E-05
0.840E+02 -.104E+02 0.786E+01 -.893E+02 0.944E+01 -.836E+01 0.544E+01 0.853E+00 0.662E+00 0.276E-04 -.705E-05 0.850E-05
0.131E+02 -.588E+02 -.587E+02 -.124E+02 0.620E+02 0.634E+02 -.785E+00 -.315E+01 -.465E+01 -.917E-05 -.350E-04 -.281E-04
0.137E+02 -.575E+02 0.519E+02 -.118E+02 0.606E+02 -.566E+02 -.157E+01 -.302E+01 0.456E+01 -.188E-04 -.246E-04 0.319E-04
-.115E+03 0.221E+03 -.145E+02 0.143E+03 -.240E+03 0.109E+02 -.282E+02 0.190E+02 0.346E+01 -.111E-03 0.199E-04 0.450E-04
-.314E+03 0.838E+02 0.121E+02 0.348E+03 -.866E+02 -.158E+02 -.337E+02 0.308E+01 0.375E+01 0.589E-05 -.400E-04 0.274E-04
0.146E+03 0.153E+02 -.460E+02 -.157E+03 -.418E+02 0.572E+02 0.115E+02 0.264E+02 -.109E+02 -.196E-03 0.125E-03 -.151E-04
-----------------------------------------------------------------------------------------------
0.415E+02 -.389E+02 0.787E+01 0.568E-13 -.782E-13 0.284E-13 -.415E+02 0.389E+02 -.788E+01 -.506E-03 0.229E-03 0.136E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24323 9.67384 10.19630 -0.128822 -0.317234 0.278862
6.78864 11.25422 9.05240 0.239117 0.365356 0.154785
7.35399 12.37679 9.56081 -0.187083 -0.310269 -0.297099
4.67904 7.72264 11.47420 0.057238 0.095731 -0.318760
24.46748 9.98020 9.67706 0.109971 0.075333 -0.054397
4.08964 11.50357 10.41631 -0.589212 0.316951 -0.115840
6.53157 11.23015 7.98771 -0.163625 -0.112523 -0.103036
7.35606 13.35471 9.02966 0.089395 -0.587617 0.094136
7.84283 12.34508 10.53566 -0.116448 0.162722 0.151786
4.89121 6.72217 11.87352 0.014682 0.011558 0.109223
4.32639 8.39648 12.28201 0.364228 -0.096099 -0.154600
3.84036 7.63353 10.75956 0.175094 0.037061 -0.074672
25.36056 9.35784 9.71524 -0.064368 -0.005650 0.004866
24.03457 10.24552 8.71394 -0.012059 -0.040389 0.036355
24.09871 10.45266 10.58452 -0.028000 -0.029295 0.011434
3.00523 11.32303 10.29013 0.125490 -0.077266 0.163892
4.24736 12.11000 11.31788 0.003671 0.113680 0.046265
4.40399 12.07525 9.53578 0.278808 0.093733 -0.094597
5.89753 8.16192 10.83137 -0.314595 0.093844 -0.102747
7.83454 9.57628 10.04309 0.138419 0.239367 0.042229
4.73488 10.26323 10.54384 0.008099 -0.028995 0.221916
-----------------------------------------------------------------------------------
total drift: -0.009017 -0.001431 -0.015544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0336646095 eV
energy without entropy= -111.0453134975 energy(sigma->0) = -111.03754757
d Force = 0.1761481E-01[-0.330E-02, 0.385E-01] d Energy = 0.1766720E-01-0.524E-04
d Force = 0.5142660E+01[ 0.595E+01, 0.434E+01] d Ewald = 0.5144197E+01-0.154E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7935886E-02 (-0.5012482E+00)
number of electron 54.0000032 magnetization 2.0000001
augmentation part 2.3899458 magnetization 0.1960334
free energy = -0.111041591102E+03 energy without entropy= -0.111053345635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7252940E-02 (-0.1073073E-01)
number of electron 54.0000032 magnetization 2.0000001
augmentation part 2.3894687 magnetization 0.1960458
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7868
0.7868
free energy = -0.111048844042E+03 energy without entropy= -0.111060506784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1470322E-02 (-0.2245214E-03)
number of electron 54.0000032 magnetization 2.0000001
augmentation part 2.3894973 magnetization 0.1961988
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
0.7735 1.5638
free energy = -0.111050314364E+03 energy without entropy= -0.111061955167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.1450296E-03 (-0.1450317E-03)
number of electron 54.0000032 magnetization 2.0000002
augmentation part 2.3891677 magnetization 0.1956128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
1.9585 0.7923 0.6273
free energy = -0.111050169334E+03 energy without entropy= -0.111061962331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7179370E-03 (-0.5120507E-04)
number of electron 54.0000032 magnetization 2.0000002
augmentation part 2.3900959 magnetization 0.1957824
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
2.3256 0.8060 0.6361 0.6361
free energy = -0.111050887271E+03 energy without entropy= -0.111062553687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1206973E-03 (-0.8448496E-05)
number of electron 54.0000032 magnetization 2.0000002
augmentation part 2.3897758 magnetization 0.1959744
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.3450 0.7860 0.7860 0.7081 0.6768
free energy = -0.111051007969E+03 energy without entropy= -0.111062658643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4907956E-04 (-0.2148675E-05)
number of electron 54.0000032 magnetization 2.0000002
augmentation part 2.3895102 magnetization 0.1959156
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0467
2.3550 1.0520 1.0520 0.6651 0.5780 0.5780
free energy = -0.111051057048E+03 energy without entropy= -0.111062740051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8760473E-04 (-0.8220500E-06)
number of electron 54.0000032 magnetization 2.0000003
augmentation part 2.3896552 magnetization 0.1959584
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.4248 1.3414 1.3414 0.7047 0.6413 0.5948 0.5948
free energy = -0.111051144653E+03 energy without entropy= -0.111062809810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6520134E-04 (-0.3331126E-06)
number of electron 54.0000032 magnetization 2.0000003
augmentation part 2.3896518 magnetization 0.1959533
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1098
2.4745 1.7943 1.0268 1.0268 0.5916 0.5916 0.7569 0.6157
free energy = -0.111051209854E+03 energy without entropy= -0.111062875083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3283917E-04 (-0.1248371E-06)
number of electron 54.0000032 magnetization 2.0000003
augmentation part 2.3896298 magnetization 0.1959483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
2.5087 1.8760 1.1160 1.1160 0.5918 0.5918 0.8233 0.6831 0.6159
free energy = -0.111051242694E+03 energy without entropy= -0.111062910042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2383675E-04 (-0.4613756E-07)
number of electron 54.0000032 magnetization 2.0000003
augmentation part 2.3896388 magnetization 0.1959541
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
2.5295 1.8908 1.2779 1.2779 0.8513 0.8513 0.5799 0.5799 0.6815 0.6130
free energy = -0.111051266530E+03 energy without entropy= -0.111062932382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2065538E-04 (-0.4047835E-07)
number of electron 54.0000032 magnetization 2.0000004
augmentation part 2.3896428 magnetization 0.1959483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.5452 2.1730 1.4406 1.4406 0.8447 0.8447 0.5819 0.5819 0.8284 0.6776
0.6137
free energy = -0.111051287186E+03 energy without entropy= -0.111062954035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2125777E-04 (-0.4281343E-07)
number of electron 54.0000032 magnetization 2.0000004
augmentation part 2.3896393 magnetization 0.1959463
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
3.0391 2.4903 1.7404 1.2291 1.2291 0.8686 0.8686 0.5814 0.5814 0.7830
0.6630 0.6170
free energy = -0.111051308443E+03 energy without entropy= -0.111062975510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 14) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1748227E-04 (-0.4536962E-07)
number of electron 54.0000032 magnetization 2.0000004
augmentation part 2.3896413 magnetization 0.1959494
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
3.8702 2.5161 1.6347 1.3313 1.3313 1.0037 0.8408 0.8408 0.5809 0.5809
0.7334 0.6187 0.6584
free energy = -0.111051325926E+03 energy without entropy= -0.111062992101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8100306E-05 (-0.2346593E-07)
number of electron 54.0000032 magnetization 2.0000004
augmentation part 2.3896413 magnetization 0.1959494
free energy = -0.111051334026E+03 energy without entropy= -0.111063000153E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4282 2 -59.4194 3 -59.2132 4 -59.4788 5 -58.4397
6 -59.9361 7 -42.6184 8 -42.4266 9 -42.3358 10 -41.7883
11 -41.7079 12 -41.7398 13 -42.0164 14 -42.0084 15 -42.0082
16 -42.1729 17 -42.2425 18 -42.2577 19 -80.3372 20 -79.7237
21 -81.0911
E-fermi : -5.1983 XC(G=0): -0.2813 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9119 1.00000
2 -24.7357 1.00000
3 -23.3010 1.00000
4 -19.1320 1.00000
5 -17.3878 1.00000
6 -16.7509 1.00000
7 -16.6552 1.00000
8 -14.5057 1.00000
9 -13.2201 1.00000
10 -11.9530 1.00000
11 -11.6088 1.00000
12 -11.3825 1.00000
13 -11.2478 1.00000
14 -10.5621 1.00000
15 -10.4600 1.00000
16 -10.2532 1.00000
17 -10.0799 1.00000
18 -10.0752 1.00000
19 -9.4597 1.00000
20 -8.2800 1.00000
21 -7.9419 1.00000
22 -7.7603 1.00000
23 -7.2956 1.00000
24 -7.1784 1.00000
25 -7.0734 1.00000
26 -6.6030 1.00000
27 -5.3753 1.00877
28 -5.3592 0.99123
29 -1.7890 -0.00000
30 -1.4202 -0.00000
31 -0.9637 -0.00000
32 -0.5338 -0.00000
33 -0.3900 -0.00000
34 -0.2541 -0.00000
35 -0.0148 -0.00000
36 0.0498 -0.00000
37 0.1775 0.00000
38 0.2576 0.00000
39 0.2850 0.00000
40 0.3242 0.00000
41 0.3521 0.00000
42 0.3981 0.00000
43 0.4038 0.00000
44 0.4870 0.00000
45 0.5164 0.00000
46 0.5331 0.00000
47 0.5443 0.00000
48 0.5760 0.00000
49 0.6074 0.00000
50 0.6106 0.00000
51 0.6341 0.00000
52 0.6785 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8620 1.00000
2 -24.7119 1.00000
3 -22.5480 1.00000
4 -18.9129 1.00000
5 -17.3671 1.00000
6 -16.6430 1.00000
7 -15.7886 1.00000
8 -14.2954 1.00000
9 -13.1785 1.00000
10 -11.8790 1.00000
11 -11.4820 1.00000
12 -11.3456 1.00000
13 -11.1988 1.00000
14 -10.4939 1.00000
15 -10.3207 1.00000
16 -10.2134 1.00000
17 -9.8340 1.00000
18 -9.8291 1.00000
19 -9.1846 1.00000
20 -8.0279 1.00000
21 -7.7106 1.00000
22 -7.3657 1.00000
23 -7.1979 1.00000
24 -6.9800 1.00000
25 -6.9075 1.00000
26 -6.5125 1.00000
27 -4.2690 -0.00000
28 -2.6982 -0.00000
29 -1.4780 -0.00000
30 -1.2693 -0.00000
31 -0.8770 -0.00000
32 -0.4826 -0.00000
33 -0.2629 -0.00000
34 -0.1470 -0.00000
35 0.0186 -0.00000
36 0.0829 -0.00000
37 0.2003 0.00000
38 0.2560 0.00000
39 0.3000 0.00000
40 0.3539 0.00000
41 0.3847 0.00000
42 0.4238 0.00000
43 0.4549 0.00000
44 0.4881 0.00000
45 0.5267 0.00000
46 0.5363 0.00000
47 0.5743 0.00000
48 0.5955 0.00000
49 0.6286 0.00000
50 0.6384 0.00000
51 0.6527 0.00000
52 0.6851 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.003 -0.003 -0.017 0.005 -0.006 -0.031
27.495 38.377 0.004 -0.004 -0.023 0.006 -0.008 -0.043
0.003 0.004 4.357 0.003 0.000 8.129 0.006 0.000
-0.003 -0.004 0.003 4.362 0.001 0.006 8.138 0.002
-0.017 -0.023 0.000 0.001 4.359 0.000 0.002 8.133
0.005 0.006 8.129 0.006 0.000 15.177 0.010 0.001
-0.006 -0.008 0.006 8.138 0.002 0.010 15.194 0.004
-0.031 -0.043 0.000 0.002 8.133 0.001 0.004 15.183
pseudopotential strength for first ion, spin component: 2
19.702 27.496 0.002 -0.002 -0.015 0.004 -0.003 -0.028
27.496 38.377 0.003 -0.002 -0.021 0.005 -0.004 -0.039
0.002 0.003 4.357 0.004 0.000 8.129 0.007 0.001
-0.002 -0.002 0.004 4.361 0.001 0.007 8.137 0.001
-0.015 -0.021 0.000 0.001 4.361 0.001 0.001 8.136
0.004 0.005 8.129 0.007 0.001 15.176 0.013 0.002
-0.003 -0.004 0.007 8.137 0.001 0.013 15.191 0.002
-0.028 -0.039 0.001 0.001 8.136 0.002 0.002 15.189
total augmentation occupancy for first ion, spin component: 1
10.922 -5.666 -0.736 0.730 0.416 0.316 -0.297 -0.195
-5.666 3.164 0.488 -0.477 -0.149 -0.200 0.182 0.094
-0.736 0.488 4.899 -1.081 -0.466 -1.520 0.379 0.175
0.730 -0.477 -1.081 2.637 -1.155 0.381 -0.684 0.437
0.416 -0.149 -0.466 -1.155 7.544 0.175 0.436 -2.542
0.316 -0.200 -1.520 0.381 0.175 0.495 -0.134 -0.065
-0.297 0.182 0.379 -0.684 0.436 -0.134 0.191 -0.163
-0.195 0.094 0.175 0.437 -2.542 -0.065 -0.163 0.893
total augmentation occupancy for first ion, spin component: 2
0.069 -0.052 0.029 -0.030 0.024 -0.014 0.015 -0.012
-0.052 0.039 -0.015 0.009 -0.033 0.009 -0.009 0.010
0.029 -0.015 0.018 -0.031 -0.004 -0.008 0.007 -0.002
-0.030 0.009 -0.031 0.024 0.001 0.007 -0.008 0.004
0.024 -0.033 -0.004 0.001 0.024 -0.002 0.004 -0.018
-0.014 0.009 -0.008 0.007 -0.002 0.004 -0.002 0.001
0.015 -0.009 0.007 -0.008 0.004 -0.002 0.003 -0.002
-0.012 0.010 -0.002 0.004 -0.018 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1205.87055 2013.16365 445.35531 49.51028 -603.06819 -409.93316
Hartree 1766.82366 2532.09896 1280.63482 63.34951 -475.21097 -329.41131
E(xc) -214.17491 -213.65041 -214.08617 -0.11477 -0.22251 0.05144
Local -3537.33472 -5106.87872 -2296.58077 -120.91792 1071.86380 739.71063
n-local -83.38471 -88.59029 -97.03737 -1.84257 -4.51986 -3.73152
augment 13.64377 13.92891 15.59676 0.62028 1.10899 0.56245
Kinetic 843.50675 844.52210 861.36428 8.40783 10.84587 3.28225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1054587 -4.4616643 -3.8089884 -0.9873623 0.7971287 0.5307811
in kB -0.5481394 -0.5956981 -0.5085562 -0.1318275 0.1064285 0.0708671
external PRESSURE = -0.5507979 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.236E+01 0.411E+02 0.356E+02 -.361E+01 -.399E+02 -.669E+01 0.100E+01 -.937E+00 0.335E-04 -.213E-03 -.963E-04
-.192E+02 -.200E+02 0.137E+03 0.171E+02 0.183E+02 -.135E+03 0.225E+01 0.189E+01 -.128E+01 0.117E-03 -.612E-04 -.207E-03
-.102E+03 -.179E+03 -.178E+00 0.103E+03 0.179E+03 0.305E+00 -.119E+01 -.683E+00 -.195E+00 0.188E-03 -.340E-04 -.172E-03
0.131E+03 0.141E+03 -.102E+03 -.136E+03 -.143E+03 0.105E+03 0.511E+01 0.212E+01 -.324E+01 -.266E-04 -.298E-03 -.874E-05
0.203E+02 0.595E+01 0.196E+00 -.207E+02 -.634E+01 -.144E+00 0.432E+00 0.511E+00 -.671E-01 0.176E-03 0.204E-03 -.360E-04
0.151E+03 -.169E+03 -.337E+01 -.154E+03 0.176E+03 0.269E+01 0.294E+01 -.623E+01 0.592E+00 -.662E-04 -.137E-03 -.250E-04
0.641E+01 -.591E+01 0.827E+02 -.772E+01 0.565E+01 -.881E+02 0.117E+01 0.161E+00 0.544E+01 0.335E-04 -.285E-04 -.595E-04
-.142E+02 -.703E+02 0.295E+02 0.144E+02 0.746E+02 -.320E+02 -.875E-01 -.481E+01 0.252E+01 0.488E-04 0.153E-04 -.488E-04
-.451E+02 -.292E+02 -.536E+02 0.475E+02 0.291E+02 0.588E+02 -.261E+01 0.277E+00 -.511E+01 0.636E-04 -.133E-04 -.281E-04
0.184E+01 0.769E+02 -.357E+02 -.675E+00 -.822E+02 0.378E+02 -.115E+01 0.521E+01 -.203E+01 0.154E-04 -.107E-03 0.599E-05
0.381E+02 -.108E+02 -.688E+02 -.395E+02 0.140E+02 0.726E+02 0.186E+01 -.328E+01 -.396E+01 -.125E-04 -.478E-04 0.137E-04
0.681E+02 0.330E+02 0.297E+02 -.722E+02 -.334E+02 -.333E+02 0.425E+01 0.459E+00 0.351E+01 -.193E-04 -.712E-04 -.265E-04
-.358E+02 0.286E+02 -.142E+01 0.405E+02 -.319E+02 0.163E+01 -.474E+01 0.324E+01 -.199E+00 0.960E-05 0.773E-04 -.105E-04
0.231E+02 -.123E+02 0.445E+02 -.254E+02 0.137E+02 -.496E+02 0.226E+01 -.144E+01 0.509E+01 0.624E-04 0.442E-04 0.284E-04
0.204E+02 -.219E+02 -.416E+02 -.223E+02 0.243E+02 0.464E+02 0.192E+01 -.254E+01 -.479E+01 0.599E-04 0.368E-04 -.431E-04
0.840E+02 -.101E+02 0.807E+01 -.894E+02 0.910E+01 -.859E+01 0.545E+01 0.883E+00 0.677E+00 -.931E-05 -.359E-04 -.114E-04
0.133E+02 -.591E+02 -.581E+02 -.126E+02 0.624E+02 0.627E+02 -.758E+00 -.319E+01 -.460E+01 -.115E-04 -.473E-04 -.282E-04
0.135E+02 -.570E+02 0.523E+02 -.116E+02 0.601E+02 -.569E+02 -.159E+01 -.297E+01 0.458E+01 -.539E-05 -.311E-04 -.193E-04
-.114E+03 0.220E+03 -.120E+02 0.142E+03 -.239E+03 0.815E+01 -.282E+02 0.189E+02 0.376E+01 0.104E-03 -.380E-03 -.241E-03
-.314E+03 0.835E+02 0.106E+02 0.348E+03 -.862E+02 -.142E+02 -.337E+02 0.299E+01 0.366E+01 0.353E-03 -.335E-03 -.164E-03
0.144E+03 0.142E+02 -.505E+02 -.156E+03 -.405E+02 0.622E+02 0.113E+02 0.263E+02 -.115E+02 -.964E-04 -.141E-03 0.193E-03
-----------------------------------------------------------------------------------------------
0.418E+02 -.388E+02 0.809E+01 -.568E-13 -.213E-13 -.355E-13 -.418E+02 0.388E+02 -.809E+01 0.102E-02 -.160E-02 -.984E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23775 9.67836 10.19752 -0.181198 -0.238289 0.283715
6.78911 11.25534 9.04603 0.113949 0.145884 -0.033731
7.35646 12.37096 9.55470 -0.055068 -0.160993 -0.066742
4.68315 7.71730 11.47288 0.004061 0.122534 -0.297689
24.46331 9.97389 9.67741 0.096249 0.123139 -0.014975
4.08251 11.51045 10.42094 -0.519424 0.331973 -0.092255
6.54354 11.22431 7.97545 -0.142853 -0.102721 0.000609
7.37609 13.34914 9.02994 0.067257 -0.530741 0.028092
7.83491 12.33669 10.53743 -0.148968 0.159506 0.082143
4.90365 6.71753 11.86751 0.015892 -0.007423 0.117872
4.32532 8.38541 12.28460 0.396911 -0.097492 -0.174410
3.84234 7.62552 10.76232 0.152312 0.026531 -0.094232
25.36159 9.36004 9.71502 -0.051090 -0.025350 0.003638
24.03629 10.24736 8.71408 -0.018806 -0.046497 0.027645
24.10029 10.45463 10.58427 -0.020739 -0.051812 -0.017965
3.00055 11.32500 10.29245 0.088013 -0.076815 0.160059
4.23556 12.12722 11.31798 -0.001424 0.083405 0.014478
4.40013 12.07369 9.53628 0.270420 0.105314 -0.096915
5.89331 8.16577 10.82463 -0.283389 0.066878 -0.090336
7.83000 9.58726 10.04871 0.127435 0.233176 0.048788
4.73194 10.27327 10.56082 0.090459 -0.060208 0.212212
-----------------------------------------------------------------------------------
total drift: -0.009394 -0.007801 -0.003345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0513340260 eV
energy without entropy= -111.0630001531 energy(sigma->0) = -111.05522274
d Force = 0.1769103E-01[ 0.155E-01, 0.199E-01] d Energy = 0.1766942E-01 0.216E-04
d Force = 0.1242645E+01[ 0.135E+01, 0.113E+01] d Ewald = 0.1242714E+01-0.693E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017669 1 .order -0.017691 -0.019904 -0.015478
(g-gl).g = 0.122E+00 g.g = 0.112E+00 gl.gl = 0.165E+00
g(Force) = 0.112E+00 g(Stress)= 0.000E+00 ortho =-0.824E-02
gamma = 0.73813
trial = 0.18713
opt step = 0.74851 (harmonic = 0.84166) maximal distance =0.08010731
next E = -111.078426 (d E = -0.04476)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6659087E-01 (-0.4502619E+01)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3910966 magnetization 0.1936444
free energy = -0.110984735060E+03 energy without entropy= -0.110996942988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7779449E-01 (-0.1009995E+00)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3954153 magnetization 0.1942044
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7788
0.7788
free energy = -0.111062529551E+03 energy without entropy= -0.111074169742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8701057E-02 (-0.1931410E-02)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3911313 magnetization 0.1945649
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
1.4601 0.7549
free energy = -0.111071230608E+03 energy without entropy= -0.111082982047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8376006E-03 (-0.9501248E-03)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3909948 magnetization 0.1933189
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
2.1549 0.9218 0.6850
free energy = -0.111070393008E+03 energy without entropy= -0.111082325165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4161139E-02 (-0.3276385E-03)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3926385 magnetization 0.1939880
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
2.3197 0.8672 0.5820 0.5820
free energy = -0.111074554146E+03 energy without entropy= -0.111086175870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3266444E-03 (-0.5387357E-04)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3912738 magnetization 0.1939229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
2.3439 0.8871 0.8871 0.6445 0.5767
free energy = -0.111074880791E+03 energy without entropy= -0.111086593817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4203516E-03 (-0.1184257E-04)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3909570 magnetization 0.1938175
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
2.3603 1.1313 1.1313 0.6570 0.6570 0.6533
free energy = -0.111075301143E+03 energy without entropy= -0.111087086274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5045431E-03 (-0.7687754E-05)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3913588 magnetization 0.1939394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
2.4604 1.5557 1.2407 0.6184 0.6184 0.7093 0.6281
free energy = -0.111075805686E+03 energy without entropy= -0.111087524468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1835326E-03 (-0.1387323E-05)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3912513 magnetization 0.1939024
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
2.4698 1.8137 1.0650 1.0650 0.6049 0.6049 0.7275 0.6143
free energy = -0.111075989218E+03 energy without entropy= -0.111087730429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1707358E-03 (-0.7947959E-06)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3912622 magnetization 0.1938866
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1164
2.5012 1.9165 1.1500 1.1500 0.8320 0.6056 0.6056 0.6712 0.6159
free energy = -0.111076159954E+03 energy without entropy= -0.111087903999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9690465E-04 (-0.2355962E-06)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3913138 magnetization 0.1939008
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
2.5318 1.9728 1.2563 1.2563 0.8574 0.8574 0.5978 0.5978 0.6716 0.6076
free energy = -0.111076256859E+03 energy without entropy= -0.111087992944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1434479E-03 (-0.4027949E-06)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3912941 magnetization 0.1938867
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
2.6477 2.4469 1.4508 1.4508 0.9394 0.9394 0.5967 0.5967 0.8172 0.6673
0.6104
free energy = -0.111076400307E+03 energy without entropy= -0.111088139392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1096027E-03 (-0.3992857E-06)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3912802 magnetization 0.1938877
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
3.3857 2.5038 1.6910 1.2154 1.0484 0.8976 0.8976 0.5973 0.5973 0.7691
0.6109 0.6557
free energy = -0.111076509909E+03 energy without entropy= -0.111088247853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5953733E-04 (-0.2059894E-06)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3912947 magnetization 0.1938945
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
4.0815 2.5196 1.7225 1.2525 1.2525 1.0828 0.8644 0.8644 0.5972 0.5972
0.7366 0.6551 0.6117
free energy = -0.111076569447E+03 energy without entropy= -0.111088305124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4890446E-04 (-0.2015372E-06)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3913058 magnetization 0.1938917
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
4.9533 2.5358 1.9526 1.4693 1.4693 0.9564 0.9564 0.8305 0.8305 0.5978
0.5978 0.6950 0.6401 0.6132
free energy = -0.111076618351E+03 energy without entropy= -0.111088354880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2859698E-04 (-0.9740750E-07)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3913055 magnetization 0.1938899
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
5.6953 2.5820 2.3298 1.4832 1.4832 0.9675 0.9675 0.8873 0.8873 0.5978
0.5978 0.8430 0.6893 0.6126 0.6322
free energy = -0.111076646948E+03 energy without entropy= -0.111088383831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1958080E-04 (-0.6095522E-07)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3913009 magnetization 0.1938911
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
6.5159 2.7609 2.3901 1.5835 1.5835 1.1115 1.1115 0.9984 0.8326 0.8326
0.5981 0.5981 0.7768 0.6739 0.6146 0.6222
free energy = -0.111076666529E+03 energy without entropy= -0.111088402848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1273229E-04 (-0.3411686E-07)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3912980 magnetization 0.1938901
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
7.1143 3.0130 2.4336 1.9563 1.4019 1.4019 1.0375 1.0375 0.9924 0.8326
0.8326 0.5981 0.5981 0.7330 0.6646 0.6115 0.6212
free energy = -0.111076679261E+03 energy without entropy= -0.111088415730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9704515E-05 (-0.2214352E-07)
number of electron 54.0000077 magnetization 2.0000005
augmentation part 2.3912980 magnetization 0.1938901
free energy = -0.111076688966E+03 energy without entropy= -0.111088425480E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4513 2 -59.4485 3 -59.2048 4 -59.5087 5 -58.4114
6 -59.9196 7 -42.5411 8 -42.4826 9 -42.2482 10 -41.8240
11 -41.6985 12 -41.7725 13 -41.9977 14 -41.9781 15 -41.9415
16 -42.1934 17 -42.1835 18 -42.2385 19 -80.4018 20 -79.7333
21 -81.0508
E-fermi : -5.1924 XC(G=0): -0.2841 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8562 1.00000
2 -24.8097 1.00000
3 -23.3244 1.00000
4 -19.2018 1.00000
5 -17.3530 1.00000
6 -16.7209 1.00000
7 -16.6987 1.00000
8 -14.4583 1.00000
9 -13.2039 1.00000
10 -11.9945 1.00000
11 -11.6321 1.00000
12 -11.3518 1.00000
13 -11.2470 1.00000
14 -10.5942 1.00000
15 -10.4879 1.00000
16 -10.2945 1.00000
17 -10.0514 1.00000
18 -10.0151 1.00000
19 -9.4216 1.00000
20 -8.3202 1.00000
21 -7.9369 1.00000
22 -7.7358 1.00000
23 -7.3342 1.00000
24 -7.2085 1.00000
25 -7.0458 1.00000
26 -6.6449 1.00000
27 -5.3735 1.01237
28 -5.3505 0.98763
29 -1.7883 -0.00000
30 -1.4085 -0.00000
31 -0.9041 -0.00000
32 -0.5253 -0.00000
33 -0.3824 -0.00000
34 -0.2548 -0.00000
35 -0.0287 -0.00000
36 0.0553 -0.00000
37 0.1790 0.00000
38 0.2502 0.00000
39 0.2833 0.00000
40 0.3223 0.00000
41 0.3473 0.00000
42 0.3965 0.00000
43 0.4057 0.00000
44 0.4809 0.00000
45 0.5112 0.00000
46 0.5285 0.00000
47 0.5397 0.00000
48 0.5673 0.00000
49 0.6020 0.00000
50 0.6109 0.00000
51 0.6284 0.00000
52 0.6717 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8076 1.00000
2 -24.7870 1.00000
3 -22.5785 1.00000
4 -18.9822 1.00000
5 -17.3326 1.00000
6 -16.6867 1.00000
7 -15.7621 1.00000
8 -14.2485 1.00000
9 -13.1622 1.00000
10 -11.9251 1.00000
11 -11.4977 1.00000
12 -11.3178 1.00000
13 -11.2090 1.00000
14 -10.5172 1.00000
15 -10.3515 1.00000
16 -10.2468 1.00000
17 -9.8031 1.00000
18 -9.7671 1.00000
19 -9.1591 1.00000
20 -8.0392 1.00000
21 -7.6827 1.00000
22 -7.3866 1.00000
23 -7.2527 1.00000
24 -7.0207 1.00000
25 -6.8650 1.00000
26 -6.5578 1.00000
27 -4.2733 -0.00000
28 -2.6817 -0.00000
29 -1.4915 -0.00000
30 -1.2272 -0.00000
31 -0.8179 -0.00000
32 -0.4742 -0.00000
33 -0.2625 -0.00000
34 -0.1425 -0.00000
35 0.0030 -0.00000
36 0.0840 -0.00000
37 0.2047 0.00000
38 0.2566 0.00000
39 0.2991 0.00000
40 0.3574 0.00000
41 0.3931 0.00000
42 0.4276 0.00000
43 0.4597 0.00000
44 0.4971 0.00000
45 0.5233 0.00000
46 0.5346 0.00000
47 0.5689 0.00000
48 0.5910 0.00000
49 0.6215 0.00000
50 0.6308 0.00000
51 0.6524 0.00000
52 0.6844 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.002 -0.004 -0.016 0.004 -0.007 -0.031
27.498 38.381 0.003 -0.005 -0.023 0.005 -0.010 -0.043
0.002 0.003 4.357 0.003 0.000 8.130 0.005 0.001
-0.004 -0.005 0.003 4.362 0.001 0.005 8.139 0.002
-0.016 -0.023 0.000 0.001 4.359 0.001 0.002 8.132
0.004 0.005 8.130 0.005 0.001 15.179 0.010 0.001
-0.007 -0.010 0.005 8.139 0.002 0.010 15.194 0.004
-0.031 -0.043 0.001 0.002 8.132 0.001 0.004 15.183
pseudopotential strength for first ion, spin component: 2
19.703 27.498 0.001 -0.002 -0.015 0.003 -0.004 -0.027
27.498 38.380 0.002 -0.003 -0.020 0.004 -0.005 -0.038
0.001 0.002 4.357 0.004 0.001 8.129 0.007 0.001
-0.002 -0.003 0.004 4.361 0.001 0.007 8.137 0.001
-0.015 -0.020 0.001 0.001 4.360 0.001 0.001 8.135
0.003 0.004 8.129 0.007 0.001 15.177 0.013 0.002
-0.004 -0.005 0.007 8.137 0.001 0.013 15.191 0.002
-0.027 -0.038 0.001 0.001 8.135 0.002 0.002 15.188
total augmentation occupancy for first ion, spin component: 1
10.851 -5.625 -0.841 0.810 0.520 0.355 -0.328 -0.236
-5.625 3.143 0.552 -0.527 -0.215 -0.223 0.200 0.119
-0.841 0.552 4.953 -1.056 -0.384 -1.544 0.370 0.144
0.810 -0.527 -1.056 2.638 -1.154 0.371 -0.684 0.438
0.520 -0.215 -0.384 -1.154 7.411 0.144 0.437 -2.490
0.355 -0.223 -1.544 0.371 0.144 0.505 -0.130 -0.054
-0.328 0.200 0.370 -0.684 0.437 -0.130 0.191 -0.163
-0.236 0.119 0.144 0.438 -2.490 -0.054 -0.163 0.874
total augmentation occupancy for first ion, spin component: 2
0.073 -0.054 0.028 -0.030 0.023 -0.014 0.015 -0.011
-0.054 0.041 -0.014 0.006 -0.034 0.009 -0.009 0.010
0.028 -0.014 0.017 -0.031 -0.004 -0.008 0.007 -0.002
-0.030 0.006 -0.031 0.029 0.003 0.007 -0.008 0.004
0.023 -0.034 -0.004 0.003 0.025 -0.002 0.004 -0.019
-0.014 0.009 -0.008 0.007 -0.002 0.003 -0.002 0.001
0.015 -0.009 0.007 -0.008 0.004 -0.002 0.003 -0.002
-0.011 0.010 -0.002 0.004 -0.019 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1191.47742 2013.85663 454.04090 58.09515 -598.49880 -416.29716
Hartree 1758.09459 2530.17228 1286.01823 65.52677 -470.71168 -332.95344
E(xc) -214.19003 -213.65350 -214.05570 -0.09958 -0.21947 0.02171
Local -3514.76154 -5105.01739 -2310.58671 -130.52896 1062.19679 749.11634
n-local -83.67393 -88.56261 -96.91776 -1.67223 -4.63462 -3.57283
augment 13.68235 13.94737 15.54241 0.59865 1.15997 0.55713
Kinetic 844.10099 844.67938 860.60890 7.62379 11.46842 3.99841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3260102 -3.6336925 -4.4055821 -0.4564135 0.7606042 0.8701554
in kB -0.5775863 -0.4851516 -0.5882103 -0.0609380 0.1015519 0.1161786
external PRESSURE = -0.5503161 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.248E+02 0.112E+01 0.438E+02 0.314E+02 -.244E+01 -.424E+02 -.697E+01 0.132E+01 -.112E+01 -.925E-04 0.116E-03 -.949E-05
-.134E+02 -.178E+02 0.141E+03 0.109E+02 0.158E+02 -.140E+03 0.233E+01 0.148E+01 -.132E+01 -.604E-04 0.542E-04 0.392E-04
-.103E+03 -.180E+03 0.780E+00 0.105E+03 0.181E+03 -.287E+00 -.110E+01 -.481E+00 0.144E+00 -.704E-04 -.410E-05 0.172E-04
0.128E+03 0.143E+03 -.103E+03 -.133E+03 -.145E+03 0.106E+03 0.501E+01 0.235E+01 -.336E+01 -.294E-04 0.765E-04 -.250E-04
0.226E+02 0.883E+01 -.332E+00 -.232E+02 -.937E+01 0.467E+00 0.593E+00 0.821E+00 -.425E-01 0.698E-04 0.760E-04 -.744E-05
0.151E+03 -.168E+03 -.126E+01 -.154E+03 0.175E+03 0.442E+00 0.310E+01 -.610E+01 0.795E+00 0.425E-04 -.527E-04 -.282E-05
0.484E+01 -.460E+01 0.823E+02 -.588E+01 0.427E+01 -.873E+02 0.952E+00 0.264E+00 0.532E+01 -.760E-05 0.988E-05 0.109E-04
-.169E+02 -.706E+02 0.289E+02 0.173E+02 0.751E+02 -.315E+02 -.364E+00 -.492E+01 0.246E+01 -.934E-05 -.180E-04 0.273E-05
-.436E+02 -.294E+02 -.543E+02 0.457E+02 0.293E+02 0.592E+02 -.237E+01 0.309E+00 -.507E+01 -.178E-04 -.281E-05 -.125E-04
0.359E-01 0.773E+02 -.349E+02 0.127E+01 -.826E+02 0.370E+02 -.129E+01 0.523E+01 -.196E+01 -.509E-05 -.258E-04 0.489E-05
0.382E+02 -.946E+01 -.686E+02 -.397E+02 0.125E+02 0.723E+02 0.192E+01 -.315E+01 -.397E+01 -.124E-04 0.247E-04 -.160E-07
0.682E+02 0.333E+02 0.293E+02 -.725E+02 -.338E+02 -.329E+02 0.432E+01 0.500E+00 0.348E+01 -.172E-04 0.874E-05 -.111E-04
-.365E+02 0.277E+02 -.136E+01 0.414E+02 -.309E+02 0.155E+01 -.484E+01 0.312E+01 -.193E+00 0.242E-04 0.108E-04 -.194E-05
0.224E+02 -.133E+02 0.446E+02 -.246E+02 0.148E+02 -.496E+02 0.216E+01 -.157E+01 0.508E+01 0.139E-04 0.206E-04 -.120E-04
0.196E+02 -.227E+02 -.413E+02 -.214E+02 0.252E+02 0.458E+02 0.180E+01 -.263E+01 -.470E+01 0.146E-04 0.226E-04 0.618E-05
0.840E+02 -.911E+01 0.871E+01 -.895E+02 0.806E+01 -.928E+01 0.549E+01 0.974E+00 0.722E+00 0.490E-05 0.473E-06 0.221E-05
0.140E+02 -.601E+02 -.564E+02 -.133E+02 0.634E+02 0.607E+02 -.675E+00 -.329E+01 -.445E+01 0.157E-05 -.158E-04 -.124E-04
0.130E+02 -.557E+02 0.532E+02 -.111E+02 0.587E+02 -.580E+02 -.165E+01 -.283E+01 0.465E+01 0.609E-05 -.793E-05 0.632E-05
-.111E+03 0.218E+03 -.467E+01 0.139E+03 -.237E+03 0.158E-03 -.279E+02 0.185E+02 0.462E+01 0.348E-05 0.111E-03 0.501E-05
-.314E+03 0.825E+02 0.599E+01 0.347E+03 -.850E+02 -.930E+01 -.338E+02 0.270E+01 0.338E+01 -.123E-04 0.613E-04 -.565E-04
0.140E+03 0.108E+02 -.637E+02 -.150E+03 -.368E+02 0.770E+02 0.107E+02 0.259E+02 -.132E+02 -.431E-04 0.769E-04 -.161E-03
-----------------------------------------------------------------------------------------------
0.426E+02 -.385E+02 0.875E+01 -.568E-13 0.426E-13 0.000E+00 -.427E+02 0.384E+02 -.875E+01 -.197E-03 0.543E-03 -.217E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22131 9.69192 10.20117 -0.336704 0.007428 0.303573
6.79053 11.25869 9.02692 -0.270816 -0.542731 -0.636414
7.36387 12.35345 9.53638 0.352126 0.351845 0.636446
4.69545 7.70129 11.46891 -0.151371 0.191551 -0.225758
24.45077 9.95498 9.67843 0.062532 0.277747 0.093088
4.06112 11.53109 10.43482 -0.303692 0.385679 -0.021064
6.57946 11.20678 7.93866 -0.093248 -0.069149 0.337208
7.43617 13.33242 9.03078 0.011505 -0.401295 -0.140374
7.81115 12.31152 10.54272 -0.244665 0.157157 -0.148691
4.94098 6.70361 11.84950 0.020214 -0.050221 0.139454
4.32209 8.35220 12.29237 0.501258 -0.105289 -0.239105
3.84830 7.60148 10.77061 0.089207 -0.008297 -0.149070
25.36465 9.36662 9.71436 -0.023025 -0.076746 0.001041
24.04148 10.25288 8.71452 -0.034535 -0.070485 0.016377
24.10504 10.46052 10.58355 0.000926 -0.130487 -0.113740
2.98651 11.33089 10.29942 -0.021072 -0.079946 0.151818
4.20017 12.17887 11.31829 -0.014566 -0.025589 -0.096816
4.38857 12.06901 9.53779 0.242203 0.130651 -0.087880
5.88066 8.17733 10.80443 -0.206989 -0.009799 -0.047740
7.81639 9.62022 10.06559 0.088500 0.203968 0.071246
4.72313 10.30337 10.61174 0.332212 -0.135991 0.156403
-----------------------------------------------------------------------------------
total drift: -0.002755 -0.007203 0.000243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0766889657 eV
energy without entropy= -111.0884254804 energy(sigma->0) = -111.08060114
d Force = 0.2509798E-01[ 0.376E-02, 0.464E-01] d Energy = 0.2535494E-01-0.257E-03
d Force = 0.5012073E+01[ 0.597E+01, 0.405E+01] d Ewald = 0.5014633E+01-0.256E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9340839E-02 (-0.9618747E+00)
number of electron 54.0000024 magnetization 2.0000005
augmentation part 2.3907931 magnetization 0.1926029
free energy = -0.111086020100E+03 energy without entropy= -0.111098287528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1405081E-01 (-0.2106284E-01)
number of electron 54.0000024 magnetization 2.0000005
augmentation part 2.3914963 magnetization 0.1931947
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
0.7305
free energy = -0.111100070906E+03 energy without entropy= -0.111111727006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2601973E-02 (-0.5563702E-03)
number of electron 54.0000024 magnetization 2.0000004
augmentation part 2.3901716 magnetization 0.1936006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0407
1.3459 0.7354
free energy = -0.111102672879E+03 energy without entropy= -0.111114384349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.3516620E-04 (-0.2090738E-03)
number of electron 54.0000024 magnetization 2.0000004
augmentation part 2.3901145 magnetization 0.1925896
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
1.5579 0.8189 0.8189
free energy = -0.111102637713E+03 energy without entropy= -0.111114734581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9628926E-03 (-0.1181633E-03)
number of electron 54.0000024 magnetization 2.0000004
augmentation part 2.3918853 magnetization 0.1929779
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0932
2.3101 0.8259 0.6185 0.6185
free energy = -0.111103600605E+03 energy without entropy= -0.111115291416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2494911E-03 (-0.3492854E-04)
number of electron 54.0000024 magnetization 2.0000004
augmentation part 2.3908491 magnetization 0.1930061
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
2.3517 0.7581 0.7581 0.6975 0.6975
free energy = -0.111103850096E+03 energy without entropy= -0.111115620492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7715969E-04 (-0.6104224E-05)
number of electron 54.0000024 magnetization 2.0000004
augmentation part 2.3905328 magnetization 0.1929831
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0609
2.3726 1.0468 1.0468 0.6177 0.6177 0.6639
free energy = -0.111103927256E+03 energy without entropy= -0.111115746277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.8616475E-04 (-0.1346115E-05)
number of electron 54.0000024 magnetization 2.0000003
augmentation part 2.3907192 magnetization 0.1930423
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
2.4387 1.3618 1.3618 0.6132 0.6132 0.7088 0.6434
free energy = -0.111104013421E+03 energy without entropy= -0.111115796734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7510258E-04 (-0.6288228E-06)
number of electron 54.0000024 magnetization 2.0000003
augmentation part 2.3906597 magnetization 0.1930213
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
2.4635 1.9300 0.9878 0.8355 0.8355 0.5927 0.5927 0.6343
free energy = -0.111104088524E+03 energy without entropy= -0.111115882247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5028395E-04 (-0.2468808E-06)
number of electron 54.0000024 magnetization 2.0000003
augmentation part 2.3906382 magnetization 0.1930247
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
2.5326 1.9171 0.9333 0.9333 0.9647 0.6028 0.6028 0.6948 0.6205
free energy = -0.111104138807E+03 energy without entropy= -0.111115931325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 11) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3181514E-04 (-0.7754779E-07)
number of electron 54.0000024 magnetization 2.0000003
augmentation part 2.3906558 magnetization 0.1930341
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
2.5665 1.9368 1.2550 1.2550 0.8322 0.8322 0.5910 0.5910 0.6889 0.6140
free energy = -0.111104170623E+03 energy without entropy= -0.111115959179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3599116E-04 (-0.6753415E-07)
number of electron 54.0000024 magnetization 2.0000003
augmentation part 2.3906607 magnetization 0.1930270
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
2.5903 2.0379 1.4177 1.4177 0.8522 0.8522 0.5934 0.5934 0.8098 0.6720
0.6184
free energy = -0.111104206614E+03 energy without entropy= -0.111115997638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2564039E-04 (-0.3711899E-07)
number of electron 54.0000024 magnetization 2.0000003
augmentation part 2.3906589 magnetization 0.1930248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
2.7059 2.0874 2.0874 1.2118 1.2118 0.8585 0.8585 0.5920 0.5920 0.8376
0.6170 0.6654
free energy = -0.111104232254E+03 energy without entropy= -0.111116023327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3788875E-04 (-0.7975704E-07)
number of electron 54.0000024 magnetization 2.0000002
augmentation part 2.3906558 magnetization 0.1930273
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
3.6260 2.5109 1.8526 1.2630 1.2630 0.9924 0.8448 0.8448 0.5922 0.5922
0.7336 0.6641 0.6163
free energy = -0.111104270143E+03 energy without entropy= -0.111116059750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 15) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1319176E-04 (-0.3143678E-07)
number of electron 54.0000024 magnetization 2.0000002
augmentation part 2.3906569 magnetization 0.1930272
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
4.2910 2.5268 1.8547 1.3978 1.3978 1.0356 1.0356 0.8405 0.8405 0.5925
0.5925 0.7058 0.6193 0.6493
free energy = -0.111104283335E+03 energy without entropy= -0.111116072937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1328769E-04 (-0.2601715E-07)
number of electron 54.0000024 magnetization 2.0000002
augmentation part 2.3906597 magnetization 0.1930270
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
5.1498 2.5166 2.0464 1.5476 1.5476 1.0618 1.0618 0.8492 0.8492 0.5923
0.5923 0.7994 0.7006 0.6200 0.6411
free energy = -0.111104296622E+03 energy without entropy= -0.111116086211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7675250E-05 (-0.1426919E-07)
number of electron 54.0000024 magnetization 2.0000002
augmentation part 2.3906597 magnetization 0.1930270
free energy = -0.111104304298E+03 energy without entropy= -0.111116093780E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4494 2 -59.4636 3 -59.2035 4 -59.5177 5 -58.3926
6 -59.9313 7 -42.5819 8 -42.5140 9 -42.2903 10 -41.7968
11 -41.7232 12 -41.8071 13 -41.9725 14 -41.9577 15 -41.9375
16 -42.2484 17 -42.2050 18 -42.2419 19 -80.4313 20 -79.7272
21 -81.0300
E-fermi : -5.1851 XC(G=0): -0.2796 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8087 1.00000
2 -24.8402 1.00000
3 -23.3063 1.00000
4 -19.1559 1.00000
5 -17.3676 1.00000
6 -16.7220 1.00000
7 -16.7077 1.00000
8 -14.4888 1.00000
9 -13.1910 1.00000
10 -12.0130 1.00000
11 -11.6308 1.00000
12 -11.3354 1.00000
13 -11.2430 1.00000
14 -10.5947 1.00000
15 -10.5092 1.00000
16 -10.3020 1.00000
17 -10.0249 1.00000
18 -10.0024 1.00000
19 -9.4499 1.00000
20 -8.3445 1.00000
21 -7.9408 1.00000
22 -7.7251 1.00000
23 -7.3514 1.00000
24 -7.1941 1.00000
25 -7.0210 1.00000
26 -6.6684 1.00000
27 -5.3688 1.01448
28 -5.3416 0.98552
29 -1.8062 -0.00000
30 -1.4230 -0.00000
31 -0.8731 -0.00000
32 -0.5271 -0.00000
33 -0.3765 -0.00000
34 -0.2523 -0.00000
35 -0.0328 -0.00000
36 0.0608 -0.00000
37 0.1813 0.00000
38 0.2611 0.00000
39 0.2857 0.00000
40 0.3257 0.00000
41 0.3506 0.00000
42 0.4053 0.00000
43 0.4080 0.00000
44 0.4839 0.00000
45 0.5176 0.00000
46 0.5307 0.00000
47 0.5419 0.00000
48 0.5783 0.00000
49 0.6048 0.00000
50 0.6083 0.00000
51 0.6309 0.00000
52 0.6815 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7626 1.00000
2 -24.8185 1.00000
3 -22.5599 1.00000
4 -18.9345 1.00000
5 -17.3483 1.00000
6 -16.7101 1.00000
7 -15.7501 1.00000
8 -14.2808 1.00000
9 -13.1502 1.00000
10 -11.9468 1.00000
11 -11.4960 1.00000
12 -11.3042 1.00000
13 -11.2069 1.00000
14 -10.5558 1.00000
15 -10.3568 1.00000
16 -10.2418 1.00000
17 -9.7756 1.00000
18 -9.7532 1.00000
19 -9.1846 1.00000
20 -8.0644 1.00000
21 -7.6863 1.00000
22 -7.3873 1.00000
23 -7.2725 1.00000
24 -7.0040 1.00000
25 -6.8320 1.00000
26 -6.5786 1.00000
27 -4.2638 -0.00000
28 -2.6704 -0.00000
29 -1.4921 -0.00000
30 -1.2451 -0.00000
31 -0.7881 -0.00000
32 -0.4757 -0.00000
33 -0.2586 -0.00000
34 -0.1342 -0.00000
35 0.0029 -0.00000
36 0.0923 -0.00000
37 0.2140 0.00000
38 0.2627 0.00000
39 0.3036 0.00000
40 0.3622 0.00000
41 0.3963 0.00000
42 0.4327 0.00000
43 0.4583 0.00000
44 0.4940 0.00000
45 0.5250 0.00000
46 0.5350 0.00000
47 0.5747 0.00000
48 0.5924 0.00000
49 0.6279 0.00000
50 0.6439 0.00000
51 0.6651 0.00000
52 0.6944 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.497 0.002 -0.004 -0.016 0.003 -0.007 -0.030
27.497 38.380 0.002 -0.005 -0.023 0.004 -0.009 -0.042
0.002 0.002 4.357 0.003 0.000 8.130 0.005 0.001
-0.004 -0.005 0.003 4.362 0.001 0.005 8.138 0.002
-0.016 -0.023 0.000 0.001 4.358 0.001 0.002 8.132
0.003 0.004 8.130 0.005 0.001 15.179 0.010 0.001
-0.007 -0.009 0.005 8.138 0.002 0.010 15.194 0.004
-0.030 -0.042 0.001 0.002 8.132 0.001 0.004 15.181
pseudopotential strength for first ion, spin component: 2
19.702 27.497 0.001 -0.002 -0.014 0.002 -0.003 -0.027
27.497 38.379 0.001 -0.002 -0.020 0.003 -0.004 -0.038
0.001 0.001 4.357 0.004 0.001 8.129 0.007 0.001
-0.002 -0.002 0.004 4.361 0.000 0.007 8.136 0.001
-0.014 -0.020 0.001 0.000 4.360 0.001 0.001 8.134
0.002 0.003 8.129 0.007 0.001 15.177 0.013 0.002
-0.003 -0.004 0.007 8.136 0.001 0.013 15.189 0.002
-0.027 -0.038 0.001 0.001 8.134 0.002 0.002 15.186
total augmentation occupancy for first ion, spin component: 1
10.843 -5.620 -0.876 0.861 0.440 0.367 -0.348 -0.204
-5.620 3.140 0.573 -0.559 -0.170 -0.230 0.212 0.100
-0.876 0.573 4.997 -1.039 -0.366 -1.563 0.363 0.137
0.861 -0.559 -1.039 2.648 -1.165 0.365 -0.688 0.444
0.440 -0.170 -0.366 -1.165 7.353 0.138 0.443 -2.468
0.367 -0.230 -1.563 0.365 0.138 0.513 -0.128 -0.051
-0.348 0.212 0.363 -0.688 0.443 -0.128 0.192 -0.166
-0.204 0.100 0.137 0.444 -2.468 -0.051 -0.166 0.865
total augmentation occupancy for first ion, spin component: 2
0.073 -0.054 0.026 -0.029 0.022 -0.013 0.015 -0.011
-0.054 0.041 -0.013 0.005 -0.033 0.008 -0.009 0.010
0.026 -0.013 0.016 -0.030 -0.005 -0.008 0.006 -0.002
-0.029 0.005 -0.030 0.032 0.004 0.007 -0.008 0.004
0.022 -0.033 -0.005 0.004 0.025 -0.002 0.004 -0.018
-0.013 0.008 -0.008 0.007 -0.002 0.003 -0.002 0.001
0.015 -0.009 0.006 -0.008 0.004 -0.002 0.003 -0.002
-0.011 0.010 -0.002 0.004 -0.018 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1184.65359 2009.56558 461.55309 61.84866 -595.49342 -418.69832
Hartree 1753.46426 2528.22301 1289.01532 66.90622 -467.81732 -333.97391
E(xc) -214.18223 -213.65711 -214.02732 -0.08916 -0.21949 0.00843
Local -3503.39770 -5099.50403 -2320.29057 -135.41897 1055.94530 752.28765
n-local -83.82282 -88.50534 -96.94998 -1.68225 -4.67382 -3.51014
augment 13.70669 13.98458 15.52405 0.59522 1.18875 0.55104
Kinetic 844.09539 844.89345 860.06205 7.39503 11.70272 4.18841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5386734 -4.0557137 -4.1692292 -0.4452351 0.6327220 0.8531625
in kB -0.6059800 -0.5414977 -0.5566537 -0.0594455 0.0844777 0.1139098
external PRESSURE = -0.5680438 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.248E+02 0.554E+00 0.447E+02 0.312E+02 -.184E+01 -.433E+02 -.648E+01 0.142E+01 -.127E+01 0.721E-04 0.611E-04 -.648E-04
-.120E+02 -.185E+02 0.142E+03 0.938E+01 0.167E+02 -.141E+03 0.251E+01 0.147E+01 -.109E+01 -.647E-05 -.109E-04 0.262E-04
-.103E+03 -.178E+03 0.134E+01 0.104E+03 0.179E+03 -.988E+00 -.124E+01 -.594E+00 -.124E-01 -.377E-04 -.767E-04 -.149E-04
0.128E+03 0.144E+03 -.103E+03 -.133E+03 -.147E+03 0.106E+03 0.505E+01 0.234E+01 -.338E+01 -.110E-03 -.703E-04 0.397E-04
0.233E+02 0.983E+01 -.393E+00 -.239E+02 -.105E+02 0.512E+00 0.678E+00 0.889E+00 -.818E-01 0.122E-03 0.835E-04 -.819E-05
0.150E+03 -.167E+03 -.156E+00 -.154E+03 0.173E+03 -.753E+00 0.327E+01 -.610E+01 0.877E+00 -.631E-04 0.653E-04 -.174E-04
0.423E+01 -.423E+01 0.825E+02 -.523E+01 0.387E+01 -.877E+02 0.895E+00 0.296E+00 0.541E+01 -.361E-05 -.746E-05 0.710E-05
-.180E+02 -.705E+02 0.291E+02 0.184E+02 0.753E+02 -.318E+02 -.470E+00 -.498E+01 0.251E+01 -.821E-05 -.194E-04 -.242E-05
-.429E+02 -.295E+02 -.549E+02 0.451E+02 0.293E+02 0.601E+02 -.232E+01 0.342E+00 -.519E+01 -.109E-04 -.207E-04 -.222E-04
-.766E+00 0.772E+02 -.347E+02 0.209E+01 -.824E+02 0.367E+02 -.134E+01 0.517E+01 -.193E+01 -.527E-05 -.552E-04 0.131E-04
0.382E+02 -.891E+01 -.688E+02 -.397E+02 0.120E+02 0.727E+02 0.194E+01 -.312E+01 -.403E+01 -.252E-04 0.454E-05 0.216E-04
0.684E+02 0.336E+02 0.292E+02 -.727E+02 -.342E+02 -.329E+02 0.436E+01 0.535E+00 0.349E+01 -.341E-04 -.208E-04 -.137E-04
-.367E+02 0.273E+02 -.129E+01 0.415E+02 -.305E+02 0.147E+01 -.485E+01 0.307E+01 -.183E+00 0.208E-04 0.347E-04 -.299E-05
0.221E+02 -.136E+02 0.446E+02 -.243E+02 0.151E+02 -.496E+02 0.212E+01 -.161E+01 0.508E+01 0.364E-04 0.162E-04 0.156E-04
0.194E+02 -.230E+02 -.412E+02 -.212E+02 0.256E+02 0.459E+02 0.177E+01 -.267E+01 -.471E+01 0.363E-04 0.130E-04 -.188E-04
0.840E+02 -.845E+01 0.892E+01 -.897E+02 0.731E+01 -.952E+01 0.554E+01 0.105E+01 0.737E+00 -.300E-04 0.911E-05 -.211E-05
0.141E+02 -.605E+02 -.557E+02 -.135E+02 0.638E+02 0.600E+02 -.665E+00 -.334E+01 -.442E+01 -.184E-04 0.589E-07 -.140E-05
0.126E+02 -.549E+02 0.536E+02 -.107E+02 0.578E+02 -.583E+02 -.170E+01 -.275E+01 0.466E+01 -.912E-05 0.349E-05 -.816E-05
-.110E+03 0.218E+03 -.109E+01 0.138E+03 -.236E+03 -.402E+01 -.278E+02 0.184E+02 0.505E+01 0.422E-04 0.355E-04 -.104E-03
-.313E+03 0.818E+02 0.376E+01 0.347E+03 -.842E+02 -.694E+01 -.337E+02 0.256E+01 0.327E+01 0.539E-04 0.236E-04 -.159E-04
0.139E+03 0.709E+01 -.695E+02 -.149E+03 -.322E+02 0.836E+02 0.107E+02 0.252E+02 -.139E+02 0.155E-04 0.935E-04 -.376E-05
-----------------------------------------------------------------------------------------------
0.419E+02 -.376E+02 0.911E+01 0.000E+00 0.355E-13 -.426E-13 -.418E+02 0.376E+02 -.912E+01 0.372E-04 0.162E-03 -.178E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.21075 9.69786 10.20586 -0.127513 0.126116 0.195431
6.78838 11.25458 9.01214 -0.068399 -0.265644 -0.221258
7.37069 12.34948 9.53498 0.063786 -0.096692 0.339766
4.69922 7.69632 11.46489 -0.105104 0.015643 -0.142866
24.44599 9.94964 9.67983 0.115250 0.262365 0.037252
4.04875 11.54396 10.44060 -0.008202 0.201132 -0.030283
6.59404 11.19849 7.92621 -0.104471 -0.057245 0.199772
7.46227 13.32108 9.02971 0.012623 -0.255935 -0.210253
7.79837 12.30224 10.54349 -0.178889 0.140213 -0.006566
4.95733 6.69707 11.84313 -0.016308 0.036727 0.095760
4.32583 8.33676 12.29328 0.480946 -0.040134 -0.198677
3.85179 7.59099 10.77267 0.005805 -0.023060 -0.200202
25.36575 9.36868 9.71409 -0.049619 -0.070956 0.004454
24.04336 10.25454 8.71488 -0.041379 -0.077818 0.024697
24.10711 10.46173 10.58206 -0.024179 -0.112725 -0.066921
2.98022 11.33262 10.30399 -0.110636 -0.088448 0.133908
4.18471 12.20095 11.31743 -0.020800 -0.034912 -0.098816
4.38605 12.06832 9.53754 0.193639 0.118234 -0.041320
5.87307 8.18223 10.79520 -0.132345 -0.050239 -0.051725
7.81140 9.63657 10.07362 -0.070679 0.194673 0.093566
4.72272 10.31500 10.63537 0.186474 0.078704 0.144279
-----------------------------------------------------------------------------------
total drift: 0.015189 -0.003834 -0.014732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1043042976 eV
energy without entropy= -111.1160937796 energy(sigma->0) = -111.10823412
d Force = 0.2759818E-01[ 0.200E-01, 0.352E-01] d Energy = 0.2761533E-01-0.172E-04
d Force = 0.3602637E+01[ 0.380E+01, 0.341E+01] d Ewald = 0.3602802E+01-0.166E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.027615 1 .order -0.027598 -0.035226 -0.019970
(g-gl).g = 0.129E+00 g.g = 0.158E+00 gl.gl = 0.112E+00
g(Force) = 0.158E+00 g(Stress)= 0.000E+00 ortho = 0.670E-02
gamma = 1.14339
trial = 0.21238
opt step = 0.49039 (harmonic = 0.49039) maximal distance =0.06028057
next E = -111.117358 (d E = -0.04067)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1785454E-01 (-0.1648191E+01)
number of electron 53.9999975 magnetization 2.0000002
augmentation part 2.3896456 magnetization 0.1913375
free energy = -0.111086442080E+03 energy without entropy= -0.111098986577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2523624E-01 (-0.3648187E-01)
number of electron 53.9999975 magnetization 2.0000002
augmentation part 2.3908450 magnetization 0.1919030
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7481
0.7481
free energy = -0.111111678325E+03 energy without entropy= -0.111123382885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3911402E-02 (-0.9039438E-03)
number of electron 53.9999975 magnetization 2.0000003
augmentation part 2.3889136 magnetization 0.1924784
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
1.4084 0.7522
free energy = -0.111115589727E+03 energy without entropy= -0.111127348263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.2367789E-03 (-0.3489605E-03)
number of electron 53.9999975 magnetization 2.0000003
augmentation part 2.3887562 magnetization 0.1913616
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
1.6666 0.8070 0.8070
free energy = -0.111115352948E+03 energy without entropy= -0.111127641543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1689475E-02 (-0.1772507E-03)
number of electron 53.9999975 magnetization 2.0000003
augmentation part 2.3907162 magnetization 0.1916681
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
2.3084 0.8280 0.6418 0.6418
free energy = -0.111117042423E+03 energy without entropy= -0.111128817920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3906738E-03 (-0.4502532E-04)
number of electron 53.9999975 magnetization 2.0000003
augmentation part 2.3896073 magnetization 0.1917931
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
2.3524 0.7993 0.7993 0.6967 0.6967
free energy = -0.111117433097E+03 energy without entropy= -0.111129276164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1139264E-03 (-0.8501349E-05)
number of electron 53.9999975 magnetization 2.0000003
augmentation part 2.3892393 magnetization 0.1917728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
2.3717 1.0788 1.0788 0.6383 0.6383 0.6617
free energy = -0.111117547023E+03 energy without entropy= -0.111129462173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1452120E-03 (-0.2226621E-05)
number of electron 53.9999975 magnetization 2.0000003
augmentation part 2.3894826 magnetization 0.1918499
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.4616 1.5721 1.2247 0.6290 0.6290 0.7281 0.6370
free energy = -0.111117692235E+03 energy without entropy= -0.111129551034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1135439E-03 (-0.8897942E-06)
number of electron 53.9999975 magnetization 2.0000003
augmentation part 2.3894074 magnetization 0.1918263
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.4897 1.9659 0.9426 0.8458 0.8458 0.6108 0.6108 0.6314
free energy = -0.111117805779E+03 energy without entropy= -0.111129680142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7070986E-04 (-0.3622839E-06)
number of electron 53.9999975 magnetization 2.0000003
augmentation part 2.3893775 magnetization 0.1918257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.5359 1.9335 0.9963 0.9963 0.8777 0.6174 0.6174 0.6830 0.6209
free energy = -0.111117876489E+03 energy without entropy= -0.111129752324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4850596E-04 (-0.1088742E-06)
number of electron 53.9999975 magnetization 2.0000003
augmentation part 2.3894046 magnetization 0.1918363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1245
2.5639 1.9531 1.2808 1.2808 0.8284 0.8284 0.6009 0.6009 0.6914 0.6165
free energy = -0.111117924995E+03 energy without entropy= -0.111129794615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5693337E-04 (-0.1121788E-06)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.3894118 magnetization 0.1918287
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
2.5852 2.0437 1.4378 1.4378 0.8502 0.8502 0.6048 0.6048 0.8211 0.6729
0.6193
free energy = -0.111117981928E+03 energy without entropy= -0.111129854843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3830466E-04 (-0.6134980E-07)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.3894078 magnetization 0.1918266
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
2.7835 2.1327 2.1327 1.2496 1.2496 0.8445 0.8445 0.6027 0.6027 0.8433
0.6659 0.6187
free energy = -0.111118020233E+03 energy without entropy= -0.111129893217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5571674E-04 (-0.1316553E-06)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.3894034 magnetization 0.1918304
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
3.7046 2.5091 1.8472 1.2777 1.2777 0.9915 0.8379 0.8379 0.6026 0.6026
0.7507 0.6650 0.6175
free energy = -0.111118075949E+03 energy without entropy= -0.111129946700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 15) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1879910E-04 (-0.4877812E-07)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.3894059 magnetization 0.1918306
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
4.4256 2.5260 1.8828 1.4366 1.4366 1.0283 1.0283 0.8326 0.8326 0.6033
0.6033 0.7063 0.6212 0.6494
free energy = -0.111118094749E+03 energy without entropy= -0.111129965326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1928412E-04 (-0.4144922E-07)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.3894091 magnetization 0.1918298
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
5.2644 2.5161 2.0734 1.5637 1.5637 1.0542 1.0542 0.8416 0.8416 0.6030
0.6030 0.8203 0.7092 0.6213 0.6461
free energy = -0.111118114033E+03 energy without entropy= -0.111129984724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1109965E-04 (-0.2276264E-07)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.3894081 magnetization 0.1918302
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
6.0315 2.5728 2.4435 1.6333 1.3464 1.2440 1.2440 1.0013 0.8340 0.8340
0.6031 0.6031 0.7737 0.6775 0.6243 0.6301
free energy = -0.111118125132E+03 energy without entropy= -0.111129995635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7780057E-05 (-0.1264127E-07)
number of electron 53.9999975 magnetization 2.0000004
augmentation part 2.3894081 magnetization 0.1918302
free energy = -0.111118132912E+03 energy without entropy= -0.111130003390E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4483 2 -59.4850 3 -59.2046 4 -59.5309 5 -58.3693
6 -59.9487 7 -42.6353 8 -42.5537 9 -42.3431 10 -41.7614
11 -41.7554 12 -41.8525 13 -41.9390 14 -41.9303 15 -41.9317
16 -42.3197 17 -42.2327 18 -42.2432 19 -80.4706 20 -79.7191
21 -81.0019
E-fermi : -5.1773 XC(G=0): -0.2797 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7526 1.00000
2 -24.8718 1.00000
3 -23.2814 1.00000
4 -19.0961 1.00000
5 -17.3843 1.00000
6 -16.7529 1.00000
7 -16.6904 1.00000
8 -14.5275 1.00000
9 -13.1735 1.00000
10 -12.0351 1.00000
11 -11.6284 1.00000
12 -11.3116 1.00000
13 -11.2383 1.00000
14 -10.6217 1.00000
15 -10.5084 1.00000
16 -10.3096 1.00000
17 -9.9895 1.00000
18 -9.9847 1.00000
19 -9.4852 1.00000
20 -8.3751 1.00000
21 -7.9460 1.00000
22 -7.7126 1.00000
23 -7.3727 1.00000
24 -7.1739 1.00000
25 -6.9863 1.00000
26 -6.6992 1.00000
27 -5.3646 1.01719
28 -5.3319 0.98281
29 -1.8332 -0.00000
30 -1.4388 -0.00000
31 -0.8350 -0.00000
32 -0.5246 -0.00000
33 -0.3715 -0.00000
34 -0.2494 -0.00000
35 -0.0328 -0.00000
36 0.0697 -0.00000
37 0.1831 0.00000
38 0.2601 0.00000
39 0.2866 0.00000
40 0.3272 0.00000
41 0.3511 0.00000
42 0.4073 0.00000
43 0.4088 0.00000
44 0.4836 0.00000
45 0.5173 0.00000
46 0.5309 0.00000
47 0.5416 0.00000
48 0.5762 0.00000
49 0.6047 0.00000
50 0.6078 0.00000
51 0.6300 0.00000
52 0.6789 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7102 1.00000
2 -24.8507 1.00000
3 -22.5348 1.00000
4 -18.8721 1.00000
5 -17.3663 1.00000
6 -16.7411 1.00000
7 -15.7347 1.00000
8 -14.3225 1.00000
9 -13.1336 1.00000
10 -11.9722 1.00000
11 -11.4950 1.00000
12 -11.2831 1.00000
13 -11.2043 1.00000
14 -10.6061 1.00000
15 -10.3641 1.00000
16 -10.2312 1.00000
17 -9.7389 1.00000
18 -9.7338 1.00000
19 -9.2157 1.00000
20 -8.0965 1.00000
21 -7.6915 1.00000
22 -7.3927 1.00000
23 -7.2923 1.00000
24 -6.9816 1.00000
25 -6.7875 1.00000
26 -6.6053 1.00000
27 -4.2531 -0.00000
28 -2.6573 -0.00000
29 -1.4979 -0.00000
30 -1.2648 -0.00000
31 -0.7513 -0.00000
32 -0.4737 -0.00000
33 -0.2574 -0.00000
34 -0.1293 -0.00000
35 0.0008 -0.00000
36 0.1004 -0.00000
37 0.2185 0.00000
38 0.2632 0.00000
39 0.3047 0.00000
40 0.3641 0.00000
41 0.3992 0.00000
42 0.4360 0.00000
43 0.4598 0.00000
44 0.4985 0.00000
45 0.5263 0.00000
46 0.5350 0.00000
47 0.5729 0.00000
48 0.5914 0.00000
49 0.6266 0.00000
50 0.6433 0.00000
51 0.6640 0.00000
52 0.6951 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.497 0.001 -0.003 -0.016 0.002 -0.006 -0.030
27.497 38.379 0.002 -0.005 -0.022 0.003 -0.009 -0.042
0.001 0.002 4.357 0.003 0.000 8.130 0.005 0.001
-0.003 -0.005 0.003 4.362 0.001 0.005 8.138 0.002
-0.016 -0.022 0.000 0.001 4.358 0.001 0.002 8.131
0.002 0.003 8.130 0.005 0.001 15.179 0.009 0.002
-0.006 -0.009 0.005 8.138 0.002 0.009 15.193 0.004
-0.030 -0.042 0.001 0.002 8.131 0.002 0.004 15.180
pseudopotential strength for first ion, spin component: 2
19.702 27.495 0.001 -0.001 -0.014 0.001 -0.003 -0.027
27.495 38.377 0.001 -0.002 -0.020 0.001 -0.003 -0.037
0.001 0.001 4.357 0.004 0.001 8.129 0.007 0.001
-0.001 -0.002 0.004 4.360 0.000 0.007 8.135 0.001
-0.014 -0.020 0.001 0.000 4.359 0.001 0.001 8.133
0.001 0.001 8.129 0.007 0.001 15.177 0.012 0.003
-0.003 -0.003 0.007 8.135 0.001 0.012 15.188 0.001
-0.027 -0.037 0.001 0.001 8.133 0.003 0.001 15.184
total augmentation occupancy for first ion, spin component: 1
10.825 -5.610 -0.923 0.927 0.338 0.384 -0.374 -0.163
-5.610 3.133 0.602 -0.599 -0.113 -0.240 0.227 0.077
-0.923 0.602 5.055 -1.013 -0.343 -1.587 0.353 0.128
0.927 -0.599 -1.013 2.661 -1.178 0.355 -0.692 0.450
0.338 -0.113 -0.343 -1.178 7.265 0.129 0.449 -2.433
0.384 -0.240 -1.587 0.355 0.129 0.522 -0.124 -0.048
-0.374 0.227 0.353 -0.692 0.449 -0.124 0.194 -0.168
-0.163 0.077 0.128 0.450 -2.433 -0.048 -0.168 0.851
total augmentation occupancy for first ion, spin component: 2
0.073 -0.054 0.024 -0.028 0.020 -0.012 0.015 -0.010
-0.054 0.041 -0.012 0.003 -0.032 0.008 -0.008 0.009
0.024 -0.012 0.014 -0.029 -0.005 -0.007 0.006 -0.001
-0.028 0.003 -0.029 0.035 0.005 0.007 -0.009 0.003
0.020 -0.032 -0.005 0.005 0.023 -0.001 0.004 -0.017
-0.012 0.008 -0.007 0.007 -0.001 0.003 -0.002 0.001
0.015 -0.008 0.006 -0.009 0.004 -0.002 0.003 -0.002
-0.010 0.009 -0.001 0.003 -0.017 0.001 -0.002 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1175.24254 2003.62243 471.60811 66.95539 -591.10929 -421.76818
Hartree 1747.06826 2525.23793 1293.13151 68.79826 -463.76543 -335.17546
E(xc) -214.15976 -213.65019 -213.97819 -0.07521 -0.21938 -0.00922
Local -3487.73799 -5091.47575 -2333.43681 -142.07535 1047.06748 756.20601
n-local -83.98330 -88.39916 -96.96075 -1.71074 -4.72714 -3.42797
augment 13.73542 14.02674 15.49488 0.59058 1.22497 0.54231
Kinetic 844.04180 845.11132 859.27426 7.10029 12.01700 4.43786
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8488866 -4.5825340 -3.9228516 -0.4167872 0.4882038 0.8053428
in kB -0.6473980 -0.6118360 -0.5237587 -0.0556473 0.0651824 0.1075252
external PRESSURE = -0.5943309 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.248E+02 -.247E+00 0.459E+02 0.308E+02 -.101E+01 -.444E+02 -.590E+01 0.154E+01 -.148E+01 0.156E-04 0.363E-04 -.549E-05
-.101E+02 -.193E+02 0.144E+03 0.748E+01 0.179E+02 -.143E+03 0.276E+01 0.146E+01 -.793E+00 -.383E-04 0.923E-05 0.746E-04
-.102E+03 -.176E+03 0.213E+01 0.103E+03 0.176E+03 -.196E+01 -.141E+01 -.729E+00 -.222E+00 -.597E-04 -.399E-04 0.369E-04
0.127E+03 0.146E+03 -.103E+03 -.132E+03 -.148E+03 0.106E+03 0.510E+01 0.232E+01 -.339E+01 0.203E-04 0.416E-04 -.252E-04
0.242E+02 0.111E+02 -.474E+00 -.248E+02 -.119E+02 0.569E+00 0.791E+00 0.976E+00 -.134E+00 0.102E-03 0.616E-04 -.103E-04
0.149E+03 -.164E+03 0.120E+01 -.153E+03 0.170E+03 -.222E+01 0.348E+01 -.608E+01 0.982E+00 0.278E-04 -.176E-05 -.702E-05
0.342E+01 -.374E+01 0.827E+02 -.434E+01 0.335E+01 -.883E+02 0.816E+00 0.337E+00 0.552E+01 -.813E-05 -.255E-05 0.154E-05
-.194E+02 -.704E+02 0.293E+02 0.200E+02 0.754E+02 -.322E+02 -.614E+00 -.504E+01 0.257E+01 -.114E-04 -.143E-04 0.217E-05
-.421E+02 -.295E+02 -.556E+02 0.442E+02 0.292E+02 0.611E+02 -.224E+01 0.387E+00 -.535E+01 -.170E-04 -.155E-04 -.124E-04
-.181E+01 0.771E+02 -.343E+02 0.315E+01 -.821E+02 0.362E+02 -.140E+01 0.509E+01 -.188E+01 0.300E-05 -.291E-04 0.358E-05
0.381E+02 -.817E+01 -.692E+02 -.396E+02 0.113E+02 0.731E+02 0.196E+01 -.308E+01 -.411E+01 -.874E-05 0.137E-04 0.718E-05
0.686E+02 0.340E+02 0.291E+02 -.731E+02 -.346E+02 -.329E+02 0.443E+01 0.583E+00 0.350E+01 -.138E-04 -.410E-05 -.114E-04
-.369E+02 0.269E+02 -.119E+01 0.417E+02 -.300E+02 0.137E+01 -.487E+01 0.300E+01 -.169E+00 0.201E-04 0.227E-04 -.257E-05
0.218E+02 -.139E+02 0.446E+02 -.239E+02 0.155E+02 -.496E+02 0.207E+01 -.165E+01 0.507E+01 0.273E-04 0.124E-04 0.721E-05
0.191E+02 -.234E+02 -.412E+02 -.208E+02 0.261E+02 0.459E+02 0.174E+01 -.274E+01 -.472E+01 0.273E-04 0.114E-04 -.989E-05
0.840E+02 -.758E+01 0.918E+01 -.898E+02 0.632E+01 -.983E+01 0.560E+01 0.115E+01 0.758E+00 -.192E-04 0.428E-05 -.194E-06
0.143E+02 -.610E+02 -.548E+02 -.137E+02 0.643E+02 0.591E+02 -.652E+00 -.340E+01 -.439E+01 -.390E-05 0.103E-06 0.343E-05
0.120E+02 -.539E+02 0.539E+02 -.101E+02 0.566E+02 -.586E+02 -.177E+01 -.263E+01 0.467E+01 0.436E-05 0.225E-05 -.647E-05
-.109E+03 0.217E+03 0.361E+01 0.137E+03 -.235E+03 -.928E+01 -.277E+02 0.182E+02 0.562E+01 0.733E-04 0.632E-04 0.408E-05
-.312E+03 0.809E+02 0.859E+00 0.345E+03 -.831E+02 -.385E+01 -.336E+02 0.239E+01 0.311E+01 0.101E-04 -.164E-04 0.840E-05
0.137E+03 0.235E+01 -.771E+02 -.148E+03 -.263E+02 0.920E+02 0.107E+02 0.243E+02 -.148E+02 0.521E-04 0.514E-04 -.116E-03
-----------------------------------------------------------------------------------------------
0.408E+02 -.364E+02 0.958E+01 0.284E-13 -.156E-12 -.142E-13 -.408E+02 0.364E+02 -.961E+01 0.203E-03 0.206E-03 -.580E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.19692 9.70564 10.21200 0.106294 0.280138 0.057703
6.78555 11.24920 8.99278 0.185546 0.068229 0.318284
7.37961 12.34429 9.53315 -0.299305 -0.641555 -0.047121
4.70416 7.68982 11.45961 -0.039038 -0.212963 -0.030818
24.43973 9.94266 9.68166 0.188020 0.242949 -0.037433
4.03257 11.56082 10.44818 0.372606 -0.013213 -0.041986
6.61313 11.18763 7.90990 -0.111040 -0.046002 0.021160
7.49645 13.30623 9.02831 0.024285 -0.075651 -0.296775
7.78164 12.29010 10.54449 -0.101440 0.120250 0.174078
4.97874 6.68851 11.83480 -0.065322 0.153451 0.037501
4.33073 8.31654 12.29448 0.457495 0.043187 -0.147378
3.85636 7.57727 10.77536 -0.100881 -0.044521 -0.266943
25.36717 9.37138 9.71373 -0.085941 -0.062446 0.008327
24.04583 10.25672 8.71535 -0.047851 -0.088439 0.037934
24.10981 10.46332 10.58013 -0.053741 -0.089712 -0.008679
2.97199 11.33489 10.30997 -0.224754 -0.102514 0.111397
4.16447 12.22985 11.31630 -0.027809 -0.052143 -0.106187
4.38275 12.06742 9.53721 0.128508 0.098618 0.029091
5.86313 8.18864 10.78312 -0.039668 -0.101703 -0.057425
7.80488 9.65796 10.08414 -0.272215 0.179722 0.125073
4.72219 10.33022 10.66630 0.006251 0.344318 0.120198
-----------------------------------------------------------------------------------
total drift: 0.001016 -0.009616 -0.020888
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1181329124 eV
energy without entropy= -111.1300033897 energy(sigma->0) = -111.12208974
d Force = 0.1378235E-01[ 0.142E-02, 0.261E-01] d Energy = 0.1382861E-01-0.463E-04
d Force = 0.5298629E+01[ 0.563E+01, 0.497E+01] d Ewald = 0.5299063E+01-0.434E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6552118E-02 (-0.8279143E+00)
number of electron 53.9999985 magnetization 2.0000005
augmentation part 2.3905849 magnetization 0.1911572
free energy = -0.111124677251E+03 energy without entropy= -0.111136799520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1324207E-01 (-0.1822708E-01)
number of electron 53.9999985 magnetization 2.0000005
augmentation part 2.3901194 magnetization 0.1911884
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
0.7765
free energy = -0.111137919324E+03 energy without entropy= -0.111149787579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.2114331E-02 (-0.3283024E-03)
number of electron 53.9999985 magnetization 2.0000006
augmentation part 2.3898012 magnetization 0.1913477
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
0.7711 1.4609
free energy = -0.111140033655E+03 energy without entropy= -0.111151892088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.6025471E-04 (-0.1574617E-03)
number of electron 53.9999985 magnetization 2.0000006
augmentation part 2.3898193 magnetization 0.1907394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
1.9571 0.8875 0.6960
free energy = -0.111139973400E+03 energy without entropy= -0.111152066684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8571308E-03 (-0.6146627E-04)
number of electron 53.9999985 magnetization 2.0000007
augmentation part 2.3906598 magnetization 0.1908823
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
2.3293 0.8399 0.6438 0.6438
free energy = -0.111140830531E+03 energy without entropy= -0.111152708335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8716043E-04 (-0.1002012E-04)
number of electron 53.9999985 magnetization 2.0000007
augmentation part 2.3902185 magnetization 0.1910315
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
2.3619 0.8605 0.8605 0.7070 0.6666
free energy = -0.111140917691E+03 energy without entropy= -0.111152797463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4624439E-06 (-0.2861870E-05)
number of electron 53.9999985 magnetization 2.0000007
augmentation part 2.3902185 magnetization 0.1910315
free energy = -0.111140918154E+03 energy without entropy= -0.111152862475E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4484 2 -59.4914 3 -59.2046 4 -59.5277 5 -58.3592
6 -59.9585 7 -42.6386 8 -42.5054 9 -42.3544 10 -41.7698
11 -41.7789 12 -41.8573 13 -41.9297 14 -41.9256 15 -41.9390
16 -42.2840 17 -42.2487 18 -42.2489 19 -80.4716 20 -79.7208
21 -80.9973
E-fermi : -5.1712 XC(G=0): -0.2711 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7395 1.00000
2 -24.8793 1.00000
3 -23.2980 1.00000
4 -19.1139 1.00000
5 -17.3777 1.00000
6 -16.7583 1.00000
7 -16.6897 1.00000
8 -14.5162 1.00000
9 -13.1666 1.00000
10 -12.0399 1.00000
11 -11.6229 1.00000
12 -11.3120 1.00000
13 -11.2248 1.00000
14 -10.6475 1.00000
15 -10.5246 1.00000
16 -10.3232 1.00000
17 -9.9861 1.00000
18 -9.9794 1.00000
19 -9.4829 1.00000
20 -8.4042 1.00000
21 -7.9569 1.00000
22 -7.7030 1.00000
23 -7.3857 1.00000
24 -7.1750 1.00000
25 -6.9633 1.00000
26 -6.7034 1.00000
27 -5.3615 1.01931
28 -5.3243 0.98069
29 -1.8179 -0.00000
30 -1.4237 -0.00000
31 -0.8072 -0.00000
32 -0.5185 -0.00000
33 -0.3583 -0.00000
34 -0.2368 -0.00000
35 -0.0368 -0.00000
36 0.0797 -0.00000
37 0.1972 0.00000
38 0.2685 0.00000
39 0.3059 0.00000
40 0.3480 0.00000
41 0.3704 0.00000
42 0.4161 0.00000
43 0.4227 0.00000
44 0.4960 0.00000
45 0.5207 0.00000
46 0.5505 0.00000
47 0.5522 0.00000
48 0.5891 0.00000
49 0.6031 0.00000
50 0.6174 0.00000
51 0.6529 0.00000
52 0.6965 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6977 1.00000
2 -24.8583 1.00000
3 -22.5540 1.00000
4 -18.8892 1.00000
5 -17.3600 1.00000
6 -16.7466 1.00000
7 -15.7349 1.00000
8 -14.3121 1.00000
9 -13.1263 1.00000
10 -11.9763 1.00000
11 -11.4879 1.00000
12 -11.2837 1.00000
13 -11.1923 1.00000
14 -10.6327 1.00000
15 -10.3769 1.00000
16 -10.2514 1.00000
17 -9.7347 1.00000
18 -9.7283 1.00000
19 -9.2134 1.00000
20 -8.1138 1.00000
21 -7.6916 1.00000
22 -7.4106 1.00000
23 -7.2962 1.00000
24 -6.9871 1.00000
25 -6.7621 1.00000
26 -6.6158 1.00000
27 -4.2471 -0.00000
28 -2.6510 -0.00000
29 -1.4806 -0.00000
30 -1.2461 -0.00000
31 -0.7259 -0.00000
32 -0.4775 -0.00000
33 -0.2571 -0.00000
34 -0.1191 -0.00000
35 -0.0047 -0.00000
36 0.0954 -0.00000
37 0.2036 0.00000
38 0.2601 0.00000
39 0.2937 0.00000
40 0.3557 0.00000
41 0.3840 0.00000
42 0.4330 0.00000
43 0.4541 0.00000
44 0.4807 0.00000
45 0.5267 0.00000
46 0.5533 0.00000
47 0.5853 0.00000
48 0.6001 0.00000
49 0.6283 0.00000
50 0.6401 0.00000
51 0.6620 0.00000
52 0.6880 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.497 0.001 -0.003 -0.016 0.002 -0.006 -0.030
27.497 38.379 0.002 -0.005 -0.022 0.003 -0.009 -0.042
0.001 0.002 4.357 0.003 0.000 8.130 0.005 0.001
-0.003 -0.005 0.003 4.362 0.001 0.005 8.138 0.002
-0.016 -0.022 0.000 0.001 4.358 0.001 0.002 8.131
0.002 0.003 8.130 0.005 0.001 15.179 0.009 0.002
-0.006 -0.009 0.005 8.138 0.002 0.009 15.193 0.004
-0.030 -0.042 0.001 0.002 8.131 0.002 0.004 15.180
pseudopotential strength for first ion, spin component: 2
19.701 27.495 0.001 -0.001 -0.014 0.001 -0.002 -0.026
27.495 38.377 0.001 -0.002 -0.019 0.001 -0.003 -0.037
0.001 0.001 4.357 0.004 0.001 8.129 0.007 0.001
-0.001 -0.002 0.004 4.360 0.000 0.007 8.135 0.001
-0.014 -0.019 0.001 0.000 4.359 0.001 0.001 8.133
0.001 0.001 8.129 0.007 0.001 15.177 0.012 0.003
-0.002 -0.003 0.007 8.135 0.001 0.012 15.187 0.001
-0.026 -0.037 0.001 0.001 8.133 0.003 0.001 15.184
total augmentation occupancy for first ion, spin component: 1
10.821 -5.608 -0.911 0.933 0.365 0.378 -0.376 -0.173
-5.608 3.133 0.596 -0.603 -0.131 -0.236 0.228 0.083
-0.911 0.596 5.057 -0.980 -0.333 -1.589 0.340 0.124
0.933 -0.603 -0.980 2.664 -1.184 0.342 -0.693 0.453
0.365 -0.131 -0.333 -1.184 7.252 0.125 0.452 -2.427
0.378 -0.236 -1.589 0.342 0.125 0.523 -0.119 -0.046
-0.376 0.228 0.340 -0.693 0.452 -0.119 0.194 -0.169
-0.173 0.083 0.124 0.453 -2.427 -0.046 -0.169 0.849
total augmentation occupancy for first ion, spin component: 2
0.075 -0.055 0.024 -0.029 0.020 -0.012 0.015 -0.010
-0.055 0.043 -0.012 0.002 -0.032 0.008 -0.008 0.009
0.024 -0.012 0.014 -0.029 -0.005 -0.007 0.006 -0.001
-0.029 0.002 -0.029 0.038 0.006 0.007 -0.009 0.003
0.020 -0.032 -0.005 0.006 0.024 -0.001 0.003 -0.018
-0.012 0.008 -0.007 0.007 -0.001 0.003 -0.002 0.001
0.015 -0.008 0.006 -0.009 0.003 -0.002 0.003 -0.002
-0.010 0.009 -0.001 0.003 -0.018 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1169.30097 2003.08070 478.38032 70.82515 -587.22430 -423.18285
Hartree 1743.49192 2525.16229 1296.82235 70.46611 -461.07759 -335.87160
E(xc) -214.18810 -213.67143 -213.97988 -0.06415 -0.22030 -0.01734
Local -3478.57426 -5091.00908 -2343.37826 -147.30811 1040.51432 758.17745
n-local -84.02752 -88.44142 -96.92977 -1.70173 -4.75121 -3.35323
augment 13.74753 14.03547 15.46349 0.58677 1.24390 0.53389
Kinetic 844.41915 845.46081 858.79794 6.79577 12.23601 4.51192
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8861710 -4.4385107 -3.8796682 -0.4001985 0.7208213 0.7982507
in kB -0.6523760 -0.5926068 -0.5179930 -0.0534324 0.0962403 0.1065783
external PRESSURE = -0.5876586 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.233E+02 0.401E-01 0.457E+02 0.292E+02 -.125E+01 -.442E+02 -.596E+01 0.144E+01 -.144E+01 0.182E-01 -.269E-03 -.310E-02
-.841E+01 -.186E+02 0.146E+03 0.572E+01 0.172E+02 -.145E+03 0.275E+01 0.132E+01 -.682E+00 0.163E-01 -.853E-02 0.372E-02
-.103E+03 -.177E+03 0.233E+01 0.104E+03 0.177E+03 -.214E+01 -.139E+01 -.540E+00 -.296E+00 0.669E-02 -.203E-01 -.473E-02
0.127E+03 0.147E+03 -.103E+03 -.132E+03 -.150E+03 0.106E+03 0.511E+01 0.238E+01 -.343E+01 0.760E-02 -.649E-02 -.136E-02
0.244E+02 0.115E+02 -.464E+00 -.250E+02 -.122E+02 0.543E+00 0.827E+00 0.985E+00 -.157E+00 0.200E-02 0.341E-02 0.160E-03
0.150E+03 -.164E+03 0.273E+01 -.153E+03 0.170E+03 -.387E+01 0.345E+01 -.611E+01 0.108E+01 0.202E-02 0.352E-02 0.263E-02
0.299E+01 -.336E+01 0.828E+02 -.386E+01 0.296E+01 -.883E+02 0.767E+00 0.364E+00 0.552E+01 0.278E-02 -.797E-03 0.254E-02
-.204E+02 -.700E+02 0.293E+02 0.211E+02 0.748E+02 -.321E+02 -.711E+00 -.496E+01 0.254E+01 0.143E-02 -.252E-02 -.571E-03
-.415E+02 -.300E+02 -.560E+02 0.436E+02 0.297E+02 0.616E+02 -.218E+01 0.352E+00 -.539E+01 0.649E-03 -.285E-02 -.206E-02
-.250E+01 0.772E+02 -.343E+02 0.389E+01 -.821E+02 0.362E+02 -.146E+01 0.508E+01 -.189E+01 0.103E-02 0.547E-03 -.482E-03
0.379E+02 -.788E+01 -.695E+02 -.394E+02 0.111E+02 0.736E+02 0.195E+01 -.308E+01 -.418E+01 0.157E-02 -.124E-02 -.325E-03
0.685E+02 0.341E+02 0.291E+02 -.731E+02 -.348E+02 -.328E+02 0.443E+01 0.594E+00 0.350E+01 0.161E-02 -.740E-03 -.173E-03
-.370E+02 0.268E+02 -.116E+01 0.418E+02 -.299E+02 0.133E+01 -.487E+01 0.299E+01 -.164E+00 0.563E-02 -.288E-02 0.182E-03
0.217E+02 -.140E+02 0.447E+02 -.238E+02 0.156E+02 -.497E+02 0.206E+01 -.166E+01 0.508E+01 -.201E-02 0.220E-02 -.552E-02
0.190E+02 -.236E+02 -.413E+02 -.208E+02 0.263E+02 0.461E+02 0.173E+01 -.276E+01 -.474E+01 -.160E-02 0.332E-02 0.504E-02
0.837E+02 -.703E+01 0.918E+01 -.892E+02 0.579E+01 -.981E+01 0.552E+01 0.119E+01 0.735E+00 0.712E-04 0.614E-03 0.118E-03
0.147E+02 -.614E+02 -.543E+02 -.141E+02 0.648E+02 0.586E+02 -.615E+00 -.346E+01 -.438E+01 0.422E-03 0.567E-04 -.286E-03
0.118E+02 -.534E+02 0.542E+02 -.992E+01 0.561E+02 -.589E+02 -.180E+01 -.257E+01 0.469E+01 0.777E-03 0.409E-03 0.117E-03
-.108E+03 0.216E+03 0.713E+01 0.136E+03 -.234E+03 -.133E+02 -.276E+02 0.180E+02 0.607E+01 0.350E-02 0.110E-02 -.130E-01
-.312E+03 0.810E+02 -.135E+01 0.346E+03 -.831E+02 -.154E+01 -.337E+02 0.230E+01 0.304E+01 -.723E-02 0.238E-01 -.129E-02
0.136E+03 0.750E+00 -.826E+02 -.147E+03 -.243E+02 0.982E+02 0.106E+02 0.239E+02 -.155E+02 0.133E-01 0.133E-01 0.304E-01
-----------------------------------------------------------------------------------------------
0.410E+02 -.359E+02 0.994E+01 -.284E-13 -.128E-12 -.426E-13 -.411E+02 0.358E+02 -.996E+01 0.747E-01 0.564E-02 0.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.18948 9.71422 10.21667 0.038930 0.229073 0.054680
6.78615 11.24665 8.98455 0.078108 -0.121992 0.280441
7.38143 12.33268 9.53137 -0.204720 -0.268040 -0.110733
4.70681 7.68293 11.45585 -0.026004 -0.213948 -0.076518
24.43817 9.94135 9.68234 0.221131 0.210743 -0.076866
4.02706 11.57140 10.45247 0.265405 -0.123966 -0.068946
6.62387 11.18012 7.89977 -0.093917 -0.039269 0.048875
7.51856 13.29578 9.02358 -0.003903 -0.197898 -0.233037
7.76965 12.28391 10.54739 -0.098112 0.092767 0.195908
4.99155 6.68503 11.82997 -0.070571 0.113715 0.027353
4.33977 8.30420 12.29334 0.393278 0.100151 -0.088426
3.85797 7.56793 10.77363 -0.122117 -0.059610 -0.242973
25.36697 9.37229 9.71361 -0.086361 -0.064915 0.010470
24.04679 10.25697 8.71614 -0.057318 -0.083866 0.023328
24.11084 10.46317 10.57878 -0.074217 -0.061294 0.042810
2.96383 11.33501 10.31523 -0.076086 -0.051772 0.104107
4.15120 12.24761 11.31421 -0.015165 -0.022241 -0.075403
4.38231 12.06813 9.53738 0.096601 0.093177 0.045852
5.85628 8.19142 10.77468 0.043293 -0.040226 -0.109295
7.79720 9.67394 10.09246 -0.236993 0.146602 0.149188
4.72193 10.34438 10.68758 0.028737 0.362810 0.099186
-----------------------------------------------------------------------------------
total drift: -0.016637 -0.013241 -0.014936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1409181539 eV
energy without entropy= -111.1528624751 energy(sigma->0) = -111.14489959
d Force = 0.2294729E-01[ 0.198E-01, 0.261E-01] d Energy = 0.2278524E-01 0.162E-03
d Force =-0.2891099E+00[-0.133E+00,-0.445E+00] d Ewald =-0.2889202E+00-0.190E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.022785 1 .order -0.022947 -0.026125 -0.019770
(g-gl).g = 0.105E+00 g.g = 0.941E-01 gl.gl = 0.158E+00
g(Force) = 0.941E-01 g(Stress)= 0.000E+00 ortho = 0.512E-02
gamma = 0.66183
trial = 0.26798
opt step = 1.07192 (harmonic = 1.10157) maximal distance =0.08846168
next E = -111.171828 (d E = -0.05370)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1339685E+00 (-0.7437822E+01)
number of electron 53.9999942 magnetization 2.0000007
augmentation part 2.3911257 magnetization 0.1885591
free energy = -0.111006949172E+03 energy without entropy= -0.111019700967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1501024E+00 (-0.1801743E+00)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3993033 magnetization 0.1897560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7593
0.7593
free energy = -0.111157051575E+03 energy without entropy= -0.111168703577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9175146E-02 (-0.3728497E-02)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3903489 magnetization 0.1896359
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9689
1.1870 0.7508
free energy = -0.111166226721E+03 energy without entropy= -0.111178458574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.5097872E-03 (-0.1173321E-02)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3914908 magnetization 0.1882429
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
2.1874 0.9106 0.6512
free energy = -0.111165716934E+03 energy without entropy= -0.111177843729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4029283E-02 (-0.5275352E-03)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3920684 magnetization 0.1889705
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
2.3228 0.8153 0.6633 0.6633
free energy = -0.111169746216E+03 energy without entropy= -0.111181464975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3211026E-03 (-0.1211144E-03)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3901843 magnetization 0.1886701
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
2.3450 0.8206 0.8206 0.6119 0.6119
free energy = -0.111170067319E+03 energy without entropy= -0.111182155539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3040384E-03 (-0.1426970E-04)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3905065 magnetization 0.1886408
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
2.3901 1.1903 1.1903 0.6345 0.6345 0.6772
free energy = -0.111170371357E+03 energy without entropy= -0.111182455588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3370017E-03 (-0.1093295E-04)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3908446 magnetization 0.1887553
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
2.4991 1.6503 1.1943 0.6392 0.6392 0.7347 0.6659
free energy = -0.111170708359E+03 energy without entropy= -0.111182703917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1280565E-03 (-0.2227225E-05)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3907202 magnetization 0.1887233
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
2.4867 1.8405 0.9634 0.9634 0.8465 0.6225 0.6225 0.6417
free energy = -0.111170836415E+03 energy without entropy= -0.111182872473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1107470E-03 (-0.7631662E-06)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3908126 magnetization 0.1887296
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
2.5056 1.8525 1.1615 1.1615 0.6206 0.6206 0.8415 0.7038 0.6353
free energy = -0.111170947163E+03 energy without entropy= -0.111182971958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7776356E-04 (-0.2491878E-06)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3908395 magnetization 0.1887292
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
2.5290 1.8861 1.2928 1.2928 0.8642 0.8642 0.6227 0.6227 0.6342 0.6850
free energy = -0.111171024926E+03 energy without entropy= -0.111183043226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1001391E-03 (-0.3107377E-06)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3908184 magnetization 0.1887142
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.5312 2.4662 1.5141 1.3443 0.9994 0.9994 0.6209 0.6209 0.8080 0.6751
0.6281
free energy = -0.111171125065E+03 energy without entropy= -0.111183147698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9159380E-04 (-0.3310915E-06)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3908052 magnetization 0.1887160
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
3.1963 2.4910 1.5572 1.4693 1.0447 0.8950 0.8950 0.6200 0.6200 0.7868
0.6251 0.6656
free energy = -0.111171216659E+03 energy without entropy= -0.111183236601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5307827E-04 (-0.1885947E-06)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3908159 magnetization 0.1887210
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
3.9154 2.5136 1.5750 1.5750 0.9675 0.9675 0.9664 0.9664 0.6217 0.6217
0.7565 0.6664 0.6244
free energy = -0.111171269737E+03 energy without entropy= -0.111183286511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3609357E-04 (-0.1349399E-06)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3908245 magnetization 0.1887172
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3547
4.6590 2.5424 1.7563 1.6015 1.2840 1.2840 0.8417 0.8417 0.9115 0.6220
0.6220 0.7205 0.6544 0.6250
free energy = -0.111171305831E+03 energy without entropy= -0.111183324539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2702563E-04 (-0.9321584E-07)
number of electron 53.9999943 magnetization 2.0000007
augmentation part 2.3908294 magnetization 0.1887154
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3983
5.2889 2.5822 2.3186 1.4980 1.4980 0.9395 0.9395 0.9052 0.9052 0.8814
0.6222 0.6222 0.7045 0.6464 0.6234
free energy = -0.111171332856E+03 energy without entropy= -0.111183351468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1465374E-04 (-0.4397784E-07)
number of electron 53.9999943 magnetization 2.0000006
augmentation part 2.3908278 magnetization 0.1887161
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
6.1347 2.7759 2.4028 1.5702 1.5702 1.1759 1.1759 0.8340 0.8340 0.6223
0.6223 0.9130 0.8290 0.6837 0.6284 0.6284
free energy = -0.111171347510E+03 energy without entropy= -0.111183365221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 18) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1147154E-04 (-0.3275287E-07)
number of electron 53.9999943 magnetization 2.0000006
augmentation part 2.3908229 magnetization 0.1887152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
6.8457 2.9626 2.4209 1.6341 1.6341 1.1130 1.1130 1.0554 1.0554 0.8355
0.8355 0.6223 0.6223 0.7516 0.6738 0.6262 0.6262
free energy = -0.111171358982E+03 energy without entropy= -0.111183377016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5988178E-05 (-0.1363761E-07)
number of electron 53.9999943 magnetization 2.0000006
augmentation part 2.3908229 magnetization 0.1887152
free energy = -0.111171364970E+03 energy without entropy= -0.111183383122E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4539 2 -59.5177 3 -59.2106 4 -59.5234 5 -58.3186
6 -59.9828 7 -42.6478 8 -42.3435 9 -42.3763 10 -41.7977
11 -41.8502 12 -41.8748 13 -41.8984 14 -41.9086 15 -41.9595
16 -42.1723 17 -42.2888 18 -42.2522 19 -80.4743 20 -79.7341
21 -80.9720
E-fermi : -5.1555 XC(G=0): -0.2830 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6850 1.00000
2 -24.8916 1.00000
3 -23.3541 1.00000
4 -19.1641 1.00000
5 -17.3459 1.00000
6 -16.7737 1.00000
7 -16.6832 1.00000
8 -14.4737 1.00000
9 -13.1373 1.00000
10 -12.0472 1.00000
11 -11.6026 1.00000
12 -11.3002 1.00000
13 -11.1750 1.00000
14 -10.7217 1.00000
15 -10.5667 1.00000
16 -10.3571 1.00000
17 -9.9846 1.00000
18 -9.9453 1.00000
19 -9.4699 1.00000
20 -8.4957 1.00000
21 -7.9895 1.00000
22 -7.6756 1.00000
23 -7.4213 1.00000
24 -7.1619 1.00000
25 -6.9076 1.00000
26 -6.7082 1.00000
27 -5.3487 1.02119
28 -5.3073 0.97881
29 -1.7757 -0.00000
30 -1.3802 -0.00000
31 -0.7486 -0.00000
32 -0.5185 -0.00000
33 -0.3625 -0.00000
34 -0.2425 -0.00000
35 -0.0451 -0.00000
36 0.0802 -0.00000
37 0.1936 0.00000
38 0.2474 0.00000
39 0.2906 0.00000
40 0.3364 0.00000
41 0.3589 0.00000
42 0.4055 0.00000
43 0.4140 0.00000
44 0.4806 0.00000
45 0.5028 0.00000
46 0.5246 0.00000
47 0.5430 0.00000
48 0.5658 0.00000
49 0.6049 0.00000
50 0.6111 0.00000
51 0.6347 0.00000
52 0.6741 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6454 1.00000
2 -24.8707 1.00000
3 -22.6194 1.00000
4 -18.9374 1.00000
5 -17.3288 1.00000
6 -16.7623 1.00000
7 -15.7293 1.00000
8 -14.2731 1.00000
9 -13.0953 1.00000
10 -11.9810 1.00000
11 -11.4639 1.00000
12 -11.2718 1.00000
13 -11.1469 1.00000
14 -10.7096 1.00000
15 -10.4082 1.00000
16 -10.3053 1.00000
17 -9.7308 1.00000
18 -9.6923 1.00000
19 -9.2042 1.00000
20 -8.1676 1.00000
21 -7.7019 1.00000
22 -7.4536 1.00000
23 -7.3122 1.00000
24 -6.9871 1.00000
25 -6.6925 1.00000
26 -6.6440 1.00000
27 -4.2358 -0.00000
28 -2.6319 -0.00000
29 -1.4313 -0.00000
30 -1.1939 -0.00000
31 -0.6565 -0.00000
32 -0.4692 -0.00000
33 -0.2550 -0.00000
34 -0.1172 -0.00000
35 -0.0158 -0.00000
36 0.1086 -0.00000
37 0.2083 0.00000
38 0.2612 0.00000
39 0.3045 0.00000
40 0.3671 0.00000
41 0.3940 0.00000
42 0.4432 0.00000
43 0.4596 0.00000
44 0.5073 0.00000
45 0.5234 0.00000
46 0.5362 0.00000
47 0.5720 0.00000
48 0.5933 0.00000
49 0.6198 0.00000
50 0.6263 0.00000
51 0.6401 0.00000
52 0.6831 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.497 0.001 -0.003 -0.015 0.002 -0.006 -0.029
27.497 38.380 0.001 -0.004 -0.021 0.003 -0.008 -0.040
0.001 0.001 4.357 0.003 0.000 8.130 0.005 0.001
-0.003 -0.004 0.003 4.362 0.001 0.005 8.138 0.002
-0.015 -0.021 0.000 0.001 4.358 0.001 0.002 8.131
0.002 0.003 8.130 0.005 0.001 15.179 0.009 0.002
-0.006 -0.008 0.005 8.138 0.002 0.009 15.193 0.004
-0.029 -0.040 0.001 0.002 8.131 0.002 0.004 15.180
pseudopotential strength for first ion, spin component: 2
19.701 27.495 0.001 -0.001 -0.013 0.001 -0.001 -0.025
27.495 38.376 0.001 -0.001 -0.019 0.001 -0.002 -0.035
0.001 0.001 4.357 0.004 0.001 8.129 0.007 0.002
-0.001 -0.001 0.004 4.359 0.000 0.007 8.134 0.000
-0.013 -0.019 0.001 0.000 4.359 0.002 0.000 8.133
0.001 0.001 8.129 0.007 0.002 15.176 0.012 0.003
-0.001 -0.002 0.007 8.134 0.000 0.012 15.185 0.001
-0.025 -0.035 0.002 0.000 8.133 0.003 0.001 15.183
total augmentation occupancy for first ion, spin component: 1
10.768 -5.577 -0.879 0.944 0.462 0.363 -0.379 -0.211
-5.577 3.116 0.579 -0.611 -0.194 -0.227 0.230 0.107
-0.879 0.579 5.048 -0.879 -0.294 -1.589 0.301 0.108
0.944 -0.611 -0.879 2.668 -1.192 0.303 -0.695 0.459
0.462 -0.194 -0.294 -1.192 7.185 0.109 0.458 -2.399
0.363 -0.227 -1.589 0.303 0.109 0.524 -0.105 -0.040
-0.379 0.230 0.301 -0.695 0.458 -0.105 0.195 -0.172
-0.211 0.107 0.108 0.459 -2.399 -0.040 -0.172 0.838
total augmentation occupancy for first ion, spin component: 2
0.082 -0.060 0.022 -0.029 0.019 -0.011 0.015 -0.009
-0.060 0.047 -0.010 -0.001 -0.032 0.007 -0.008 0.009
0.022 -0.010 0.013 -0.028 -0.005 -0.007 0.006 -0.002
-0.029 -0.001 -0.028 0.045 0.009 0.007 -0.010 0.003
0.019 -0.032 -0.005 0.009 0.027 -0.001 0.003 -0.018
-0.011 0.007 -0.007 0.007 -0.001 0.003 -0.002 0.001
0.015 -0.008 0.006 -0.010 0.003 -0.002 0.003 -0.002
-0.009 0.009 -0.002 0.003 -0.018 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1150.39267 1999.28789 500.09723 82.45731 -574.55765 -426.61582
Hartree 1731.82327 2523.73079 1309.00547 75.58728 -452.49367 -337.58609
E(xc) -214.23676 -213.70089 -213.94926 -0.03207 -0.22269 -0.04115
Local -3449.02537 -5086.28192 -2375.66337 -163.15910 1019.42482 762.94362
n-local -84.10637 -88.53428 -96.79456 -1.66081 -4.82322 -3.14923
augment 13.78981 14.07639 15.38763 0.57183 1.29659 0.51421
Kinetic 845.36880 846.39539 857.16105 5.84836 12.82269 4.75397
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0498089 -4.0824998 -3.8116700 -0.3871948 1.4468837 0.8195050
in kB -0.6742241 -0.5450740 -0.5089143 -0.0516962 0.1931804 0.1094160
external PRESSURE = -0.5760708 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.183E+02 0.942E+00 0.452E+02 0.244E+02 -.200E+01 -.438E+02 -.614E+01 0.113E+01 -.135E+01 -.679E-04 0.715E-04 0.127E-04
-.348E+01 -.167E+02 0.153E+03 0.502E+00 0.151E+02 -.153E+03 0.272E+01 0.914E+00 -.374E+00 -.517E-04 0.197E-04 0.272E-04
-.105E+03 -.180E+03 0.298E+01 0.106E+03 0.180E+03 -.273E+01 -.130E+01 0.286E-01 -.524E+00 -.452E-04 -.632E-05 0.873E-05
0.126E+03 0.150E+03 -.101E+03 -.131E+03 -.153E+03 0.105E+03 0.514E+01 0.254E+01 -.354E+01 0.336E-04 0.654E-04 -.491E-04
0.249E+02 0.125E+02 -.436E+00 -.256E+02 -.134E+02 0.464E+00 0.926E+00 0.998E+00 -.230E+00 0.478E-04 0.286E-04 -.667E-05
0.150E+03 -.162E+03 0.715E+01 -.154E+03 0.167E+03 -.864E+01 0.338E+01 -.617E+01 0.134E+01 0.815E-04 -.946E-04 0.335E-04
0.171E+01 -.227E+01 0.829E+02 -.238E+01 0.180E+01 -.882E+02 0.622E+00 0.443E+00 0.551E+01 -.445E-05 0.174E-05 0.435E-05
-.233E+02 -.687E+02 0.292E+02 0.242E+02 0.728E+02 -.316E+02 -.970E+00 -.469E+01 0.243E+01 -.364E-05 -.123E-04 -.325E-05
-.398E+02 -.315E+02 -.569E+02 0.416E+02 0.313E+02 0.626E+02 -.198E+01 0.248E+00 -.551E+01 -.881E-05 -.889E-05 -.505E-05
-.458E+01 0.772E+02 -.341E+02 0.613E+01 -.823E+02 0.360E+02 -.163E+01 0.506E+01 -.190E+01 0.522E-05 -.135E-04 -.523E-05
0.370E+02 -.700E+01 -.704E+02 -.387E+02 0.104E+02 0.748E+02 0.190E+01 -.311E+01 -.438E+01 0.103E-05 0.178E-04 -.821E-05
0.685E+02 0.344E+02 0.290E+02 -.731E+02 -.351E+02 -.327E+02 0.445E+01 0.626E+00 0.349E+01 0.111E-04 0.732E-05 -.345E-05
-.372E+02 0.266E+02 -.105E+01 0.420E+02 -.296E+02 0.122E+01 -.489E+01 0.295E+01 -.150E+00 0.123E-04 0.354E-05 -.221E-05
0.214E+02 -.142E+02 0.448E+02 -.236E+02 0.158E+02 -.499E+02 0.203E+01 -.169E+01 0.511E+01 0.101E-04 0.826E-05 -.812E-05
0.188E+02 -.239E+02 -.414E+02 -.207E+02 0.268E+02 0.464E+02 0.173E+01 -.283E+01 -.480E+01 0.920E-05 0.108E-04 0.587E-05
0.826E+02 -.544E+01 0.917E+01 -.876E+02 0.424E+01 -.976E+01 0.528E+01 0.131E+01 0.668E+00 0.216E-04 -.149E-05 0.955E-05
0.158E+02 -.625E+02 -.527E+02 -.153E+02 0.662E+02 0.570E+02 -.501E+00 -.361E+01 -.435E+01 0.648E-05 -.275E-04 -.963E-05
0.112E+02 -.518E+02 0.550E+02 -.937E+01 0.542E+02 -.597E+02 -.188E+01 -.240E+01 0.472E+01 0.111E-04 -.134E-04 0.123E-04
-.104E+03 0.212E+03 0.175E+02 0.132E+03 -.229E+03 -.252E+02 -.273E+02 0.174E+02 0.743E+01 -.120E-04 0.391E-04 0.673E-05
-.312E+03 0.812E+02 -.810E+01 0.346E+03 -.831E+02 0.554E+01 -.339E+02 0.199E+01 0.280E+01 0.391E-04 0.264E-04 -.337E-04
0.132E+03 -.387E+01 -.986E+02 -.142E+03 -.185E+02 0.116E+03 0.103E+02 0.228E+02 -.175E+02 -.669E-04 0.102E-03 -.429E-04
-----------------------------------------------------------------------------------------------
0.420E+02 -.340E+02 0.111E+02 0.568E-13 -.888E-13 0.284E-13 -.420E+02 0.340E+02 -.111E+02 0.296E-04 0.224E-03 -.565E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16714 9.73997 10.23066 -0.130542 0.076021 0.033462
6.78793 11.23901 8.95985 -0.257385 -0.673804 0.134195
7.38689 12.29786 9.52603 0.135316 0.860541 -0.274287
4.71474 7.66223 11.44457 0.016446 -0.233533 -0.211295
24.43348 9.93740 9.68439 0.319987 0.117468 -0.203423
4.01053 11.60315 10.46534 -0.020310 -0.467060 -0.148728
6.65609 11.15756 7.86938 -0.048660 -0.018686 0.159473
7.58491 13.26443 9.00938 -0.117794 -0.588528 -0.022258
7.73370 12.26533 10.55606 -0.111038 0.024604 0.213883
5.02999 6.67460 11.81548 -0.088065 0.013342 -0.015591
4.36688 8.26719 12.28991 0.202877 0.265906 0.092211
3.86280 7.53994 10.76844 -0.181763 -0.108640 -0.170454
25.36637 9.37503 9.71325 -0.081012 -0.080985 0.016045
24.04967 10.25771 8.71851 -0.093781 -0.068295 -0.032641
24.11393 10.46273 10.57473 -0.142907 0.030794 0.208422
2.93935 11.33537 10.33100 0.354230 0.105542 0.082937
4.11139 12.30091 11.30793 0.016564 0.051986 -0.007695
4.38098 12.07023 9.53788 -0.005067 0.069113 0.115308
5.83571 8.19975 10.74933 0.280003 0.163026 -0.254151
7.77416 9.72186 10.11743 -0.148157 0.028720 0.234584
4.72115 10.38686 10.75144 0.101059 0.432467 0.050005
-----------------------------------------------------------------------------------
total drift: -0.007241 -0.009851 0.033401
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1713649699 eV
energy without entropy= -111.1833831224 energy(sigma->0) = -111.17537102
d Force = 0.2980949E-01[ 0.310E-03, 0.593E-01] d Energy = 0.3044682E-01-0.637E-03
d Force = 0.9780005E+00[ 0.236E+01,-0.400E+00] d Ewald = 0.9843203E+00-0.632E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4821773E-02 (-0.7657394E+00)
number of electron 53.9999938 magnetization 2.0000006
augmentation part 2.3912690 magnetization 0.1882021
free energy = -0.111176180754E+03 energy without entropy= -0.111188257117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1294215E-01 (-0.1713279E-01)
number of electron 53.9999938 magnetization 2.0000006
augmentation part 2.3907265 magnetization 0.1881082
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7890
0.7890
free energy = -0.111189122907E+03 energy without entropy= -0.111201107360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1765375E-02 (-0.2762514E-03)
number of electron 53.9999938 magnetization 2.0000005
augmentation part 2.3905524 magnetization 0.1882845
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
0.7856 1.4430
free energy = -0.111190888282E+03 energy without entropy= -0.111202853815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.7579317E-04 (-0.1206239E-03)
number of electron 53.9999938 magnetization 2.0000005
augmentation part 2.3907534 magnetization 0.1879342
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
2.1405 0.9422 0.6802
free energy = -0.111190812489E+03 energy without entropy= -0.111202920267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5877360E-03 (-0.5105281E-04)
number of electron 53.9999938 magnetization 2.0000005
augmentation part 2.3911642 magnetization 0.1878992
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
2.3199 0.7990 0.7990 0.6774
free energy = -0.111191400225E+03 energy without entropy= -0.111203429322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.8431375E-04 (-0.4668421E-05)
number of electron 53.9999938 magnetization 2.0000005
augmentation part 2.3909288 magnetization 0.1880186
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
2.3743 1.0079 1.0079 0.6615 0.7551
free energy = -0.111191484539E+03 energy without entropy= -0.111203489860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4031735E-04 (-0.1813843E-05)
number of electron 53.9999938 magnetization 2.0000004
augmentation part 2.3907582 magnetization 0.1880104
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
2.3836 1.2035 1.2035 0.6803 0.6029 0.6029
free energy = -0.111191524856E+03 energy without entropy= -0.111203573938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3882938E-04 (-0.6049143E-06)
number of electron 53.9999938 magnetization 2.0000004
augmentation part 2.3908461 magnetization 0.1880262
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
2.4223 1.7256 1.1627 0.6838 0.6838 0.6797 0.6797
free energy = -0.111191563686E+03 energy without entropy= -0.111203588099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3571989E-04 (-0.2807596E-06)
number of electron 53.9999938 magnetization 2.0000004
augmentation part 2.3908538 magnetization 0.1880290
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
2.4562 1.9375 0.9871 0.9871 0.8141 0.6765 0.6765 0.6527
free energy = -0.111191599405E+03 energy without entropy= -0.111203616270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2460828E-04 (-0.1503571E-06)
number of electron 53.9999938 magnetization 2.0000004
augmentation part 2.3908437 magnetization 0.1880139
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
2.4915 1.9156 1.1664 1.1664 0.8727 0.6483 0.6483 0.6890 0.6420
free energy = -0.111191624014E+03 energy without entropy= -0.111203648221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1559083E-04 (-0.5305008E-07)
number of electron 53.9999938 magnetization 2.0000003
augmentation part 2.3908602 magnetization 0.1880129
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
2.5025 1.8987 1.3061 1.3061 0.8660 0.8660 0.6373 0.6373 0.6882 0.6338
free energy = -0.111191639605E+03 energy without entropy= -0.111203661538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 12) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2340740E-04 (-0.5540816E-07)
number of electron 53.9999938 magnetization 2.0000003
augmentation part 2.3908641 magnetization 0.1880076
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2121
2.4970 2.4970 1.4858 1.4858 0.9687 0.9687 0.8387 0.6424 0.6424 0.6809
0.6259
free energy = -0.111191663012E+03 energy without entropy= -0.111203686054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 13) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1948378E-04 (-0.6248963E-07)
number of electron 53.9999938 magnetization 2.0000003
augmentation part 2.3908565 magnetization 0.1880045
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
3.4251 2.5470 1.6535 1.2366 1.2366 0.9131 0.9131 0.6384 0.6384 0.7816
0.6689 0.6237
free energy = -0.111191682496E+03 energy without entropy= -0.111203706275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9821952E-05 (-0.3386703E-07)
number of electron 53.9999938 magnetization 2.0000003
augmentation part 2.3908565 magnetization 0.1880045
free energy = -0.111191692318E+03 energy without entropy= -0.111203714278E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4501 2 -59.5273 3 -59.2124 4 -59.5354 5 -58.3157
6 -59.9794 7 -42.6415 8 -42.3724 9 -42.3432 10 -41.8279
11 -41.8531 12 -41.8864 13 -41.9114 14 -41.9149 15 -41.9452
16 -42.1587 17 -42.2533 18 -42.2367 19 -80.4794 20 -79.7376
21 -80.9640
E-fermi : -5.1538 XC(G=0): -0.2806 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6808 1.00000
2 -24.8974 1.00000
3 -23.3710 1.00000
4 -19.1366 1.00000
5 -17.3306 1.00000
6 -16.7814 1.00000
7 -16.6847 1.00000
8 -14.4734 1.00000
9 -13.1305 1.00000
10 -12.0495 1.00000
11 -11.6055 1.00000
12 -11.2873 1.00000
13 -11.1693 1.00000
14 -10.7355 1.00000
15 -10.5475 1.00000
16 -10.3636 1.00000
17 -9.9771 1.00000
18 -9.9551 1.00000
19 -9.4757 1.00000
20 -8.5250 1.00000
21 -7.9852 1.00000
22 -7.6607 1.00000
23 -7.4307 1.00000
24 -7.1500 1.00000
25 -6.8954 1.00000
26 -6.7144 1.00000
27 -5.3471 1.02128
28 -5.3056 0.97872
29 -1.7719 -0.00000
30 -1.3736 -0.00000
31 -0.7264 -0.00000
32 -0.5121 -0.00000
33 -0.3608 -0.00000
34 -0.2460 -0.00000
35 -0.0453 -0.00000
36 0.0915 -0.00000
37 0.1949 0.00000
38 0.2541 0.00000
39 0.2890 0.00000
40 0.3334 0.00000
41 0.3536 0.00000
42 0.4014 0.00000
43 0.4150 0.00000
44 0.4849 0.00000
45 0.5149 0.00000
46 0.5321 0.00000
47 0.5407 0.00000
48 0.5722 0.00000
49 0.6092 0.00000
50 0.6136 0.00000
51 0.6429 0.00000
52 0.6798 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6418 1.00000
2 -24.8767 1.00000
3 -22.6391 1.00000
4 -18.9072 1.00000
5 -17.3137 1.00000
6 -16.7701 1.00000
7 -15.7307 1.00000
8 -14.2729 1.00000
9 -13.0886 1.00000
10 -11.9834 1.00000
11 -11.4690 1.00000
12 -11.2574 1.00000
13 -11.1439 1.00000
14 -10.7265 1.00000
15 -10.4090 1.00000
16 -10.2884 1.00000
17 -9.7234 1.00000
18 -9.7019 1.00000
19 -9.2136 1.00000
20 -8.1854 1.00000
21 -7.7006 1.00000
22 -7.4534 1.00000
23 -7.3192 1.00000
24 -6.9734 1.00000
25 -6.6841 1.00000
26 -6.6482 1.00000
27 -4.2332 -0.00000
28 -2.6304 -0.00000
29 -1.4177 -0.00000
30 -1.1878 -0.00000
31 -0.6346 -0.00000
32 -0.4608 -0.00000
33 -0.2569 -0.00000
34 -0.1183 -0.00000
35 -0.0158 -0.00000
36 0.1105 -0.00000
37 0.2076 0.00000
38 0.2636 0.00000
39 0.3061 0.00000
40 0.3670 0.00000
41 0.3989 0.00000
42 0.4393 0.00000
43 0.4582 0.00000
44 0.5073 0.00000
45 0.5260 0.00000
46 0.5379 0.00000
47 0.5702 0.00000
48 0.5942 0.00000
49 0.6149 0.00000
50 0.6289 0.00000
51 0.6507 0.00000
52 0.6832 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.703 27.497 0.001 -0.003 -0.015 0.002 -0.006 -0.029
27.497 38.379 0.001 -0.004 -0.021 0.002 -0.008 -0.040
0.001 0.001 4.357 0.003 0.000 8.130 0.005 0.001
-0.003 -0.004 0.003 4.362 0.001 0.005 8.138 0.002
-0.015 -0.021 0.000 0.001 4.358 0.001 0.002 8.131
0.002 0.002 8.130 0.005 0.001 15.179 0.009 0.002
-0.006 -0.008 0.005 8.138 0.002 0.009 15.193 0.004
-0.029 -0.040 0.001 0.002 8.131 0.002 0.004 15.180
pseudopotential strength for first ion, spin component: 2
19.700 27.494 0.000 -0.000 -0.013 0.001 -0.001 -0.025
27.494 38.375 0.001 -0.001 -0.018 0.001 -0.001 -0.035
0.000 0.001 4.357 0.004 0.001 8.128 0.006 0.002
-0.000 -0.001 0.004 4.359 0.000 0.006 8.133 0.000
-0.013 -0.018 0.001 0.000 4.359 0.002 0.000 8.133
0.001 0.001 8.128 0.006 0.002 15.176 0.012 0.003
-0.001 -0.001 0.006 8.133 0.000 0.012 15.185 0.000
-0.025 -0.035 0.002 0.000 8.133 0.003 0.000 15.183
total augmentation occupancy for first ion, spin component: 1
10.785 -5.586 -0.877 0.946 0.498 0.362 -0.380 -0.225
-5.586 3.121 0.578 -0.614 -0.218 -0.226 0.231 0.116
-0.877 0.578 5.074 -0.855 -0.283 -1.600 0.292 0.104
0.946 -0.614 -0.855 2.679 -1.191 0.293 -0.699 0.460
0.498 -0.218 -0.283 -1.191 7.168 0.105 0.459 -2.392
0.362 -0.226 -1.600 0.293 0.105 0.528 -0.101 -0.039
-0.380 0.231 0.292 -0.699 0.459 -0.101 0.196 -0.172
-0.225 0.116 0.104 0.460 -2.392 -0.039 -0.172 0.835
total augmentation occupancy for first ion, spin component: 2
0.083 -0.060 0.021 -0.028 0.019 -0.011 0.015 -0.009
-0.060 0.047 -0.010 -0.002 -0.032 0.007 -0.008 0.009
0.021 -0.010 0.012 -0.027 -0.004 -0.007 0.006 -0.002
-0.028 -0.002 -0.027 0.047 0.009 0.006 -0.010 0.003
0.019 -0.032 -0.004 0.009 0.027 -0.001 0.003 -0.018
-0.011 0.007 -0.007 0.006 -0.001 0.003 -0.002 0.001
0.015 -0.008 0.006 -0.010 0.003 -0.002 0.004 -0.002
-0.009 0.009 -0.002 0.003 -0.018 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1144.67958 1998.39046 506.14901 84.54546 -572.34324 -426.91844
Hartree 1728.23158 2522.84621 1312.98206 77.00434 -449.50805 -337.62101
E(xc) -214.23443 -213.69535 -213.92452 -0.02733 -0.22653 -0.04736
Local -3439.94499 -5084.56691 -2385.50722 -166.76223 1013.67086 763.16610
n-local -84.13341 -88.51405 -96.72705 -1.63907 -4.84875 -3.08374
augment 13.81794 14.09663 15.37799 0.57389 1.32251 0.50263
Kinetic 845.54622 846.41228 856.62342 5.75055 13.20891 4.76737
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0933690 -4.0865815 -4.0821575 -0.5543958 1.2757130 0.7655456
in kB -0.6800400 -0.5456190 -0.5450284 -0.0740200 0.1703265 0.1022117
external PRESSURE = -0.5902291 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.114E+01 0.448E+02 0.226E+02 -.214E+01 -.435E+02 -.623E+01 0.108E+01 -.131E+01 0.848E-04 -.506E-03 0.245E-04
-.287E+01 -.167E+02 0.155E+03 -.179E+00 0.153E+02 -.154E+03 0.285E+01 0.929E+00 -.295E+00 0.323E-03 -.343E-03 -.343E-03
-.104E+03 -.179E+03 0.377E+01 0.106E+03 0.180E+03 -.347E+01 -.131E+01 -.549E-01 -.518E+00 0.515E-03 -.109E-03 -.216E-03
0.125E+03 0.151E+03 -.100E+03 -.130E+03 -.154E+03 0.104E+03 0.514E+01 0.266E+01 -.354E+01 0.493E-04 -.654E-03 0.107E-03
0.250E+02 0.124E+02 -.509E+00 -.256E+02 -.133E+02 0.570E+00 0.896E+00 0.102E+01 -.195E+00 -.247E-04 -.698E-04 -.125E-04
0.151E+03 -.161E+03 0.881E+01 -.155E+03 0.167E+03 -.104E+02 0.344E+01 -.611E+01 0.149E+01 0.958E-04 -.534E-03 0.100E-03
0.125E+01 -.210E+01 0.829E+02 -.186E+01 0.163E+01 -.882E+02 0.573E+00 0.439E+00 0.551E+01 0.921E-04 -.769E-04 -.110E-03
-.243E+02 -.686E+02 0.295E+02 0.252E+02 0.728E+02 -.320E+02 -.107E+01 -.472E+01 0.248E+01 0.126E-03 0.210E-04 -.933E-04
-.391E+02 -.318E+02 -.570E+02 0.408E+02 0.315E+02 0.626E+02 -.188E+01 0.254E+00 -.550E+01 0.138E-03 -.608E-04 -.167E-04
-.520E+01 0.772E+02 -.341E+02 0.682E+01 -.823E+02 0.360E+02 -.169E+01 0.506E+01 -.192E+01 0.475E-04 -.172E-03 0.416E-04
0.365E+02 -.672E+01 -.705E+02 -.382E+02 0.101E+02 0.749E+02 0.185E+01 -.310E+01 -.440E+01 0.347E-06 -.127E-03 0.532E-04
0.684E+02 0.344E+02 0.289E+02 -.730E+02 -.352E+02 -.325E+02 0.445E+01 0.628E+00 0.348E+01 -.160E-04 -.144E-03 0.307E-05
-.372E+02 0.266E+02 -.109E+01 0.421E+02 -.297E+02 0.126E+01 -.491E+01 0.296E+01 -.156E+00 -.688E-04 0.260E-04 -.567E-05
0.215E+02 -.142E+02 0.448E+02 -.236E+02 0.159E+02 -.500E+02 0.204E+01 -.170E+01 0.512E+01 0.237E-04 -.311E-04 0.639E-04
0.189E+02 -.239E+02 -.414E+02 -.207E+02 0.267E+02 0.463E+02 0.172E+01 -.282E+01 -.479E+01 0.178E-04 -.439E-04 -.628E-04
0.826E+02 -.507E+01 0.914E+01 -.875E+02 0.385E+01 -.973E+01 0.527E+01 0.133E+01 0.648E+00 0.196E-04 -.975E-04 0.758E-05
0.162E+02 -.629E+02 -.521E+02 -.158E+02 0.665E+02 0.563E+02 -.462E+00 -.364E+01 -.429E+01 0.238E-05 -.127E-03 -.386E-04
0.111E+02 -.515E+02 0.552E+02 -.921E+01 0.539E+02 -.598E+02 -.190E+01 -.237E+01 0.471E+01 0.795E-05 -.846E-04 -.444E-05
-.103E+03 0.211E+03 0.203E+02 0.130E+03 -.229E+03 -.283E+02 -.271E+02 0.173E+02 0.776E+01 0.250E-03 -.834E-03 -.264E-03
-.312E+03 0.809E+02 -.105E+02 0.346E+03 -.828E+02 0.808E+01 -.340E+02 0.196E+01 0.265E+01 0.540E-03 -.635E-03 0.423E-04
0.130E+03 -.471E+01 -.104E+03 -.140E+03 -.174E+02 0.122E+03 0.997E+01 0.225E+02 -.182E+02 0.254E-04 -.246E-03 0.730E-03
-----------------------------------------------------------------------------------------------
0.424E+02 -.336E+02 0.113E+02 0.853E-13 0.178E-13 0.142E-13 -.424E+02 0.336E+02 -.112E+02 0.225E-02 -.485E-02 0.771E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15944 9.74832 10.23514 -0.187039 0.084587 0.006014
6.78667 11.23196 8.95330 -0.199648 -0.500860 0.243829
7.38950 12.29333 9.52248 0.055994 0.609799 -0.221926
4.71727 7.65431 11.43966 0.027175 -0.109771 -0.216360
24.43431 9.93703 9.68358 0.265432 0.162835 -0.135866
4.00538 11.60951 10.46820 -0.020497 -0.370847 -0.081393
6.66553 11.15059 7.86128 -0.032780 -0.036329 0.169227
7.60421 13.25079 9.00492 -0.112499 -0.479275 -0.074849
7.72201 12.25987 10.56019 -0.136625 0.038561 0.111527
5.04103 6.67153 11.81097 -0.071434 -0.042840 -0.029974
4.37653 8.25782 12.28952 0.166955 0.252563 0.068444
3.86299 7.53069 10.76566 -0.168094 -0.117547 -0.133718
25.36562 9.37529 9.71326 -0.033996 -0.109250 0.014115
24.04988 10.25745 8.71900 -0.101505 -0.061615 -0.061753
24.11387 10.46281 10.57497 -0.128598 0.007911 0.170825
2.93442 11.33622 10.33636 0.380920 0.112086 0.058308
4.09943 12.31744 11.30597 0.010958 0.017526 -0.057571
4.38054 12.07136 9.53884 -0.037134 0.050807 0.128255
5.83144 8.20342 10.73986 0.258483 0.148255 -0.249230
7.76613 9.73660 10.12665 -0.092247 0.000599 0.251712
4.72162 10.40279 10.77117 0.156181 0.342805 0.040385
-----------------------------------------------------------------------------------
total drift: -0.006510 -0.011224 0.038452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1916923177 eV
energy without entropy= -111.2037142780 energy(sigma->0) = -111.19569964
d Force = 0.2033285E-01[ 0.178E-01, 0.229E-01] d Energy = 0.2032735E-01 0.551E-05
d Force = 0.5587089E+00[ 0.710E+00, 0.407E+00] d Ewald = 0.5587594E+00-0.505E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020327 1 .order -0.020333 -0.022897 -0.017769
(g-gl).g = 0.158E+00 g.g = 0.157E+00 gl.gl = 0.941E-01
g(Force) = 0.157E+00 g(Stress)= 0.000E+00 ortho = 0.386E-03
gamma = 1.67599
trial = 0.14551
opt step = 0.58203 (harmonic = 0.64966) maximal distance =0.07888860
next E = -111.222480 (d E = -0.05112)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1232622E+00 (-0.6875259E+01)
number of electron 53.9999971 magnetization 2.0000003
augmentation part 2.3894374 magnetization 0.1855509
free energy = -0.111068420279E+03 energy without entropy= -0.111080776689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1420377E+00 (-0.1695837E+00)
number of electron 53.9999971 magnetization 2.0000003
augmentation part 2.3974582 magnetization 0.1867163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
0.7596
free energy = -0.111210457990E+03 energy without entropy= -0.111222067897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5642056E-02 (-0.3498709E-02)
number of electron 53.9999971 magnetization 2.0000003
augmentation part 2.3885737 magnetization 0.1867320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
1.0629 0.7654
free energy = -0.111216100046E+03 energy without entropy= -0.111228298812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.3662912E-03 (-0.1183312E-02)
number of electron 53.9999971 magnetization 2.0000003
augmentation part 2.3905688 magnetization 0.1855174
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
2.0939 0.8961 0.6356
free energy = -0.111215733755E+03 energy without entropy= -0.111227723283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3464676E-02 (-0.5219679E-03)
number of electron 53.9999971 magnetization 2.0000003
augmentation part 2.3903746 magnetization 0.1860135
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
2.3100 0.7632 0.7632 0.7645
free energy = -0.111219198431E+03 energy without entropy= -0.111230953867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5992196E-03 (-0.1525552E-03)
number of electron 53.9999971 magnetization 2.0000003
augmentation part 2.3885816 magnetization 0.1856998
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0408
2.3220 0.8330 0.8330 0.6080 0.6080
free energy = -0.111219797651E+03 energy without entropy= -0.111232009804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2820610E-03 (-0.1808977E-04)
number of electron 53.9999971 magnetization 2.0000004
augmentation part 2.3892732 magnetization 0.1856930
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
2.3695 1.1440 1.1440 0.6800 0.6360 0.6360
free energy = -0.111220079711E+03 energy without entropy= -0.111232172014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2831538E-03 (-0.8269319E-05)
number of electron 53.9999971 magnetization 2.0000004
augmentation part 2.3895407 magnetization 0.1857794
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
2.4906 1.7054 1.1914 0.6398 0.6398 0.7602 0.6721
free energy = -0.111220362865E+03 energy without entropy= -0.111232360126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2063043E-03 (-0.2562250E-05)
number of electron 53.9999971 magnetization 2.0000004
augmentation part 2.3893823 magnetization 0.1857324
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1288
2.4857 1.9696 0.9932 0.8486 0.8486 0.6202 0.6202 0.6441
free energy = -0.111220569170E+03 energy without entropy= -0.111232615212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1117594E-03 (-0.8472229E-06)
number of electron 53.9999971 magnetization 2.0000004
augmentation part 2.3894840 magnetization 0.1857465
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
2.4878 1.9698 1.0885 1.0885 0.6209 0.6209 0.8485 0.6992 0.6484
free energy = -0.111220680929E+03 energy without entropy= -0.111232710755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1034342E-03 (-0.3400481E-06)
number of electron 53.9999971 magnetization 2.0000004
augmentation part 2.3895295 magnetization 0.1857489
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
2.4876 2.0217 1.3497 1.3497 0.8259 0.8259 0.6229 0.6229 0.6865 0.6472
free energy = -0.111220784363E+03 energy without entropy= -0.111232808901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1432800E-03 (-0.4757222E-06)
number of electron 53.9999971 magnetization 2.0000004
augmentation part 2.3895189 magnetization 0.1857280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
2.5826 2.5826 1.7026 1.2261 0.9373 0.9373 0.6202 0.6202 0.7971 0.6886
0.6320
free energy = -0.111220927643E+03 energy without entropy= -0.111232959060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9123448E-04 (-0.4379361E-06)
number of electron 53.9999971 magnetization 2.0000004
augmentation part 2.3895034 magnetization 0.1857240
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
3.4398 2.5281 1.7845 1.1240 1.1240 0.6207 0.6207 0.8662 0.8662 0.8354
0.6692 0.6281
free energy = -0.111221018878E+03 energy without entropy= -0.111233049089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5364515E-04 (-0.2368271E-06)
number of electron 53.9999971 magnetization 2.0000004
augmentation part 2.3895067 magnetization 0.1857288
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
4.2132 2.5328 1.5561 1.5561 1.0816 1.0239 0.8761 0.8761 0.6221 0.6221
0.7971 0.6644 0.6241
free energy = -0.111221072523E+03 energy without entropy= -0.111233099674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3324364E-04 (-0.1618679E-06)
number of electron 53.9999971 magnetization 2.0000004
augmentation part 2.3895127 magnetization 0.1857249
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
5.1299 2.5511 1.8031 1.8031 1.1948 1.1948 0.8235 0.8235 0.9096 0.6222
0.6222 0.7308 0.6562 0.6233
free energy = -0.111221105766E+03 energy without entropy= -0.111233135181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 16) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2575548E-04 (-0.1166892E-06)
number of electron 53.9999971 magnetization 2.0000005
augmentation part 2.3895190 magnetization 0.1857221
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
5.8215 2.5705 2.2970 1.5146 1.5146 1.0472 1.0472 0.8439 0.8439 0.6224
0.6224 0.8965 0.7120 0.6500 0.6215
free energy = -0.111221131522E+03 energy without entropy= -0.111233161187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1510195E-04 (-0.5967572E-07)
number of electron 53.9999971 magnetization 2.0000005
augmentation part 2.3895185 magnetization 0.1857227
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
6.3399 2.7465 2.4075 1.6635 1.6635 1.1662 1.1662 0.8315 0.8315 0.6225
0.6225 0.9357 0.8174 0.6906 0.6369 0.6232
free energy = -0.111221146624E+03 energy without entropy= -0.111233175396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1149338E-04 (-0.4100938E-07)
number of electron 53.9999971 magnetization 2.0000005
augmentation part 2.3895157 magnetization 0.1857224
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
7.2041 3.1738 2.4367 1.9479 1.5540 1.2538 1.0992 1.0992 1.0267 0.8354
0.8354 0.6224 0.6224 0.7625 0.6744 0.6313 0.6235
free energy = -0.111221158117E+03 energy without entropy= -0.111233186931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6806244E-05 (-0.2288343E-07)
number of electron 53.9999971 magnetization 2.0000005
augmentation part 2.3895157 magnetization 0.1857224
free energy = -0.111221164924E+03 energy without entropy= -0.111233194012E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4421 2 -59.5588 3 -59.2232 4 -59.5739 5 -58.3084
6 -59.9713 7 -42.6207 8 -42.4494 9 -42.2363 10 -41.9168
11 -41.8608 12 -41.9220 13 -41.9519 14 -41.9348 15 -41.9038
16 -42.1179 17 -42.1408 18 -42.1901 19 -80.4921 20 -79.7473
21 -80.9360
E-fermi : -5.1499 XC(G=0): -0.2836 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6556 1.00000
2 -24.9035 1.00000
3 -23.4198 1.00000
4 -19.0540 1.00000
5 -17.2804 1.00000
6 -16.8000 1.00000
7 -16.6903 1.00000
8 -14.4663 1.00000
9 -13.1025 1.00000
10 -12.0520 1.00000
11 -11.6093 1.00000
12 -11.2498 1.00000
13 -11.1425 1.00000
14 -10.7777 1.00000
15 -10.4943 1.00000
16 -10.3583 1.00000
17 -9.9857 1.00000
18 -9.9556 1.00000
19 -9.4900 1.00000
20 -8.6125 1.00000
21 -7.9710 1.00000
22 -7.6213 1.00000
23 -7.4547 1.00000
24 -7.1067 1.00000
25 -6.8837 1.00000
26 -6.7081 1.00000
27 -5.3435 1.02145
28 -5.3015 0.97855
29 -1.7700 -0.00000
30 -1.3484 -0.00000
31 -0.6718 -0.00000
32 -0.5016 -0.00000
33 -0.3550 -0.00000
34 -0.2452 -0.00000
35 -0.0476 -0.00000
36 0.0960 -0.00000
37 0.1959 0.00000
38 0.2488 0.00000
39 0.2911 0.00000
40 0.3339 0.00000
41 0.3572 0.00000
42 0.4016 0.00000
43 0.4159 0.00000
44 0.4798 0.00000
45 0.5068 0.00000
46 0.5267 0.00000
47 0.5389 0.00000
48 0.5644 0.00000
49 0.6034 0.00000
50 0.6137 0.00000
51 0.6318 0.00000
52 0.6699 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6185 1.00000
2 -24.8834 1.00000
3 -22.6979 1.00000
4 -18.8151 1.00000
5 -17.2637 1.00000
6 -16.7893 1.00000
7 -15.7361 1.00000
8 -14.2661 1.00000
9 -13.0607 1.00000
10 -11.9851 1.00000
11 -11.4794 1.00000
12 -11.2155 1.00000
13 -11.1243 1.00000
14 -10.7729 1.00000
15 -10.4228 1.00000
16 -10.2107 1.00000
17 -9.7318 1.00000
18 -9.7019 1.00000
19 -9.2406 1.00000
20 -8.2430 1.00000
21 -7.7074 1.00000
22 -7.4494 1.00000
23 -7.3254 1.00000
24 -6.9305 1.00000
25 -6.7236 1.00000
26 -6.5945 1.00000
27 -4.2245 -0.00000
28 -2.6276 -0.00000
29 -1.3884 -0.00000
30 -1.1648 -0.00000
31 -0.5801 -0.00000
32 -0.4436 -0.00000
33 -0.2525 -0.00000
34 -0.1142 -0.00000
35 -0.0190 -0.00000
36 0.1275 -0.00000
37 0.2191 0.00000
38 0.2640 0.00000
39 0.3104 0.00000
40 0.3709 0.00000
41 0.3997 0.00000
42 0.4464 0.00000
43 0.4587 0.00000
44 0.5106 0.00000
45 0.5283 0.00000
46 0.5389 0.00000
47 0.5708 0.00000
48 0.5955 0.00000
49 0.6208 0.00000
50 0.6371 0.00000
51 0.6430 0.00000
52 0.6852 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.000 -0.002 -0.015 0.001 -0.004 -0.028
27.496 38.378 0.001 -0.003 -0.021 0.001 -0.006 -0.039
0.000 0.001 4.357 0.003 0.001 8.130 0.005 0.001
-0.002 -0.003 0.003 4.362 0.001 0.005 8.138 0.002
-0.015 -0.021 0.001 0.001 4.358 0.001 0.002 8.131
0.001 0.001 8.130 0.005 0.001 15.178 0.009 0.002
-0.004 -0.006 0.005 8.138 0.002 0.009 15.193 0.004
-0.028 -0.039 0.001 0.002 8.131 0.002 0.004 15.180
pseudopotential strength for first ion, spin component: 2
19.699 27.492 0.000 0.000 -0.013 0.000 0.001 -0.024
27.492 38.373 0.000 0.001 -0.018 0.000 0.001 -0.034
0.000 0.000 4.356 0.003 0.001 8.128 0.006 0.002
0.000 0.001 0.003 4.359 0.000 0.006 8.132 0.000
-0.013 -0.018 0.001 0.000 4.359 0.002 0.000 8.132
0.000 0.000 8.128 0.006 0.002 15.175 0.012 0.003
0.001 0.001 0.006 8.132 0.000 0.012 15.183 0.000
-0.024 -0.034 0.002 0.000 8.132 0.003 0.000 15.182
total augmentation occupancy for first ion, spin component: 1
10.801 -5.595 -0.870 0.946 0.619 0.358 -0.379 -0.274
-5.595 3.124 0.576 -0.615 -0.297 -0.224 0.231 0.146
-0.870 0.576 5.131 -0.779 -0.245 -1.623 0.261 0.089
0.946 -0.615 -0.779 2.708 -1.182 0.263 -0.710 0.459
0.619 -0.297 -0.245 -1.182 7.102 0.090 0.458 -2.365
0.358 -0.224 -1.623 0.263 0.090 0.537 -0.090 -0.033
-0.379 0.231 0.261 -0.710 0.458 -0.090 0.200 -0.172
-0.274 0.146 0.089 0.459 -2.365 -0.033 -0.172 0.825
total augmentation occupancy for first ion, spin component: 2
0.084 -0.060 0.018 -0.027 0.018 -0.010 0.015 -0.009
-0.060 0.048 -0.009 -0.005 -0.032 0.006 -0.007 0.009
0.018 -0.009 0.010 -0.024 -0.004 -0.006 0.005 -0.002
-0.027 -0.005 -0.024 0.052 0.011 0.006 -0.010 0.003
0.018 -0.032 -0.004 0.011 0.028 -0.001 0.003 -0.018
-0.010 0.006 -0.006 0.006 -0.001 0.003 -0.002 0.001
0.015 -0.007 0.005 -0.010 0.003 -0.002 0.004 -0.002
-0.009 0.009 -0.002 0.003 -0.018 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1126.83623 1993.35024 525.54124 91.14954 -564.57914 -426.92103
Hartree 1716.55385 2518.62445 1325.65965 81.38640 -439.88366 -337.22904
E(xc) -214.19152 -213.64602 -213.81576 -0.01307 -0.23750 -0.06503
Local -3411.03630 -5075.61591 -2417.02853 -178.00355 994.69218 762.49197
n-local -84.15380 -88.40474 -96.42817 -1.59385 -4.91440 -2.86744
augment 13.89767 14.15691 15.32958 0.57632 1.39271 0.47018
Kinetic 845.89781 846.36191 854.75414 5.46063 14.32022 4.80428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2519182 -4.2290060 -5.0437202 -1.0375884 0.7904132 0.6838963
in kB -0.7012087 -0.5646348 -0.6734112 -0.1385334 0.1055318 0.0913103
external PRESSURE = -0.6464182 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.173E+01 0.437E+02 0.171E+02 -.257E+01 -.426E+02 -.649E+01 0.940E+00 -.119E+01 -.585E-04 0.904E-04 -.471E-05
-.107E+01 -.167E+02 0.159E+03 -.220E+01 0.157E+02 -.158E+03 0.321E+01 0.975E+00 -.506E-01 -.280E-04 0.436E-04 0.146E-04
-.104E+03 -.178E+03 0.614E+01 0.105E+03 0.178E+03 -.566E+01 -.133E+01 -.300E+00 -.497E+00 -.482E-04 -.214E-04 -.318E-05
0.123E+03 0.153E+03 -.975E+02 -.128E+03 -.156E+03 0.101E+03 0.511E+01 0.300E+01 -.351E+01 0.155E-04 0.455E-04 -.340E-04
0.251E+02 0.122E+02 -.724E+00 -.258E+02 -.129E+02 0.883E+00 0.804E+00 0.108E+01 -.905E-01 0.164E-04 0.399E-05 -.408E-05
0.153E+03 -.160E+03 0.137E+02 -.157E+03 0.166E+03 -.155E+02 0.357E+01 -.589E+01 0.192E+01 0.945E-04 -.958E-04 0.184E-04
-.136E+00 -.162E+01 0.829E+02 -.281E+00 0.111E+01 -.881E+02 0.427E+00 0.423E+00 0.551E+01 -.926E-06 0.507E-05 0.850E-05
-.272E+02 -.679E+02 0.302E+02 0.285E+02 0.725E+02 -.331E+02 -.138E+01 -.478E+01 0.260E+01 -.471E-05 -.156E-04 -.163E-05
-.370E+02 -.325E+02 -.573E+02 0.384E+02 0.324E+02 0.625E+02 -.160E+01 0.276E+00 -.544E+01 -.117E-04 -.756E-05 -.111E-04
-.707E+01 0.769E+02 -.341E+02 0.890E+01 -.822E+02 0.360E+02 -.185E+01 0.507E+01 -.198E+01 0.693E-05 -.360E-04 0.713E-05
0.351E+02 -.591E+01 -.708E+02 -.367E+02 0.918E+01 0.752E+02 0.170E+01 -.306E+01 -.446E+01 -.768E-05 0.218E-04 0.850E-05
0.681E+02 0.344E+02 0.286E+02 -.726E+02 -.352E+02 -.321E+02 0.445E+01 0.637E+00 0.344E+01 -.107E-04 0.165E-05 -.135E-04
-.374E+02 0.268E+02 -.121E+01 0.425E+02 -.300E+02 0.139E+01 -.498E+01 0.301E+01 -.175E+00 0.543E-05 -.359E-05 -.135E-05
0.217E+02 -.143E+02 0.449E+02 -.239E+02 0.160E+02 -.501E+02 0.207E+01 -.172E+01 0.514E+01 0.371E-05 0.183E-05 -.461E-05
0.189E+02 -.238E+02 -.413E+02 -.207E+02 0.265E+02 0.460E+02 0.171E+01 -.279E+01 -.473E+01 0.284E-05 0.305E-05 0.220E-05
0.823E+02 -.395E+01 0.903E+01 -.871E+02 0.269E+01 -.962E+01 0.522E+01 0.139E+01 0.587E+00 0.442E-04 -.191E-05 0.697E-05
0.173E+02 -.638E+02 -.501E+02 -.170E+02 0.674E+02 0.540E+02 -.349E+00 -.369E+01 -.411E+01 0.136E-04 -.388E-04 -.251E-04
0.106E+02 -.505E+02 0.557E+02 -.875E+01 0.527E+02 -.602E+02 -.197E+01 -.227E+01 0.468E+01 0.994E-05 -.204E-04 0.236E-04
-.972E+02 0.209E+03 0.285E+02 0.124E+03 -.226E+03 -.375E+02 -.267E+02 0.168E+02 0.874E+01 0.788E-04 0.101E-03 -.347E-04
-.313E+03 0.799E+02 -.177E+02 0.347E+03 -.819E+02 0.159E+02 -.342E+02 0.183E+01 0.216E+01 0.388E-04 0.273E-04 -.850E-04
0.124E+03 -.729E+01 -.120E+03 -.132E+03 -.139E+02 0.140E+03 0.899E+01 0.213E+02 -.204E+02 -.109E-03 0.192E-03 -.968E-04
-----------------------------------------------------------------------------------------------
0.435E+02 -.322E+02 0.118E+02 0.853E-13 -.146E-12 0.000E+00 -.435E+02 0.322E+02 -.118E+02 0.517E-04 0.297E-03 -.230E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.13637 9.77335 10.24857 -0.354128 0.105153 -0.069217
6.78288 11.21081 8.93365 -0.049016 -0.018556 0.555788
7.39732 12.27976 9.51184 -0.182766 -0.081184 -0.018820
4.72484 7.63056 11.42494 0.049689 0.265160 -0.223451
24.43678 9.93592 9.68116 0.101204 0.298361 0.068345
3.98991 11.62856 10.47678 -0.024809 -0.080529 0.125909
6.69383 11.12966 7.83699 0.010399 -0.093107 0.222097
7.66210 13.20987 8.99153 -0.076526 -0.188641 -0.212289
7.68695 12.24348 10.57259 -0.204517 0.093011 -0.232921
5.07416 6.66232 11.79746 -0.020217 -0.200021 -0.077008
4.40548 8.22974 12.28834 0.061095 0.207885 -0.008227
3.86355 7.50292 10.75735 -0.120972 -0.143653 -0.021992
25.36337 9.37608 9.71327 0.109573 -0.196280 0.010590
24.05052 10.25669 8.72047 -0.125160 -0.041640 -0.147555
24.11367 10.46305 10.57567 -0.086117 -0.059930 0.061630
2.91960 11.33877 10.35246 0.466349 0.129892 -0.009252
4.06355 12.36703 11.30010 -0.003119 -0.109667 -0.219530
4.37922 12.07473 9.54173 -0.133872 -0.008506 0.177825
5.81863 8.21443 10.71144 0.184628 0.114836 -0.244036
7.74205 9.78082 10.15432 0.068102 -0.092135 0.296594
4.72304 10.45056 10.83033 0.330183 0.099552 -0.034483
-----------------------------------------------------------------------------------
total drift: -0.003797 -0.009188 0.014881
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.2211649235 eV
energy without entropy= -111.2331940125 energy(sigma->0) = -111.22517462
d Force = 0.2926795E-01[ 0.523E-02, 0.533E-01] d Energy = 0.2947261E-01-0.205E-03
d Force = 0.3488658E+01[ 0.485E+01, 0.213E+01] d Ewald = 0.3491155E+01-0.250E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1455242E-01 (-0.2527869E+00)
number of electron 53.9999959 magnetization 2.0000005
augmentation part 2.3893217 magnetization 0.1866015
free energy = -0.111235710533E+03 energy without entropy= -0.111247479950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.3661176E-02 (-0.5735474E-02)
number of electron 53.9999959 magnetization 2.0000005
augmentation part 2.3891425 magnetization 0.1862438
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
0.7143
free energy = -0.111239371709E+03 energy without entropy= -0.111251511481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8189512E-03 (-0.1427303E-03)
number of electron 53.9999959 magnetization 2.0000005
augmentation part 2.3902404 magnetization 0.1859367
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
1.1558 0.7744
free energy = -0.111240190660E+03 energy without entropy= -0.111252282378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1606781E-03 (-0.6123805E-04)
number of electron 53.9999959 magnetization 2.0000005
augmentation part 2.3898354 magnetization 0.1861067
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
1.6164 0.7945 0.7945
free energy = -0.111240351338E+03 energy without entropy= -0.111252301949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1622527E-03 (-0.2931295E-04)
number of electron 53.9999959 magnetization 2.0000005
augmentation part 2.3893750 magnetization 0.1860863
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
2.3207 0.7049 0.7049 0.7557
free energy = -0.111240513591E+03 energy without entropy= -0.111252596520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8336580E-04 (-0.6123639E-05)
number of electron 53.9999959 magnetization 2.0000006
augmentation part 2.3898537 magnetization 0.1860559
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
2.3277 0.8385 0.8385 0.6523 0.6523
free energy = -0.111240596957E+03 energy without entropy= -0.111252621901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5630856E-04 (-0.1075993E-05)
number of electron 53.9999959 magnetization 2.0000006
augmentation part 2.3899397 magnetization 0.1860502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
2.3384 1.1331 1.1331 0.6851 0.6851 0.6580
free energy = -0.111240653265E+03 energy without entropy= -0.111252666393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3859497E-04 (-0.6822173E-06)
number of electron 53.9999959 magnetization 2.0000006
augmentation part 2.3898354 magnetization 0.1860228
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1039
2.4099 1.3250 1.3250 0.6435 0.6435 0.7179 0.6627
free energy = -0.111240691860E+03 energy without entropy= -0.111252733490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2171035E-04 (-0.1924359E-06)
number of electron 53.9999959 magnetization 2.0000006
augmentation part 2.3898559 magnetization 0.1860353
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0807
2.4406 1.3819 1.3819 0.7832 0.7832 0.6454 0.6149 0.6149
free energy = -0.111240713571E+03 energy without entropy= -0.111252742923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1383272E-04 (-0.5809387E-07)
number of electron 53.9999959 magnetization 2.0000006
augmentation part 2.3898752 magnetization 0.1860440
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
2.4863 1.4826 1.4826 0.9001 0.9001 0.6335 0.6335 0.7317 0.6245
free energy = -0.111240727403E+03 energy without entropy= -0.111252752263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 11) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1402034E-04 (-0.3817582E-07)
number of electron 53.9999959 magnetization 2.0000006
augmentation part 2.3898717 magnetization 0.1860392
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
2.5182 1.7339 1.7339 1.1665 0.8140 0.8140 0.6307 0.6307 0.6974 0.6181
free energy = -0.111240741424E+03 energy without entropy= -0.111252770297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1648209E-04 (-0.3704091E-07)
number of electron 53.9999959 magnetization 2.0000006
augmentation part 2.3898708 magnetization 0.1860404
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.6244 2.1530 1.3843 1.3843 0.8301 0.8301 0.8656 0.6277 0.6277 0.6823
0.6199
free energy = -0.111240757906E+03 energy without entropy= -0.111252784999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9312994E-05 (-0.1826600E-07)
number of electron 53.9999959 magnetization 2.0000006
augmentation part 2.3898708 magnetization 0.1860404
free energy = -0.111240767219E+03 energy without entropy= -0.111252793929E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4323 2 -59.5463 3 -59.2074 4 -59.5922 5 -58.3130
6 -59.9731 7 -42.5691 8 -42.4510 9 -42.2219 10 -41.8884
11 -41.8557 12 -41.9281 13 -41.9370 14 -41.9256 15 -41.9147
16 -42.1683 17 -42.1572 18 -42.1917 19 -80.5031 20 -79.7319
21 -80.9520
E-fermi : -5.1448 XC(G=0): -0.2797 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6780 1.00000
2 -24.9164 1.00000
3 -23.3962 1.00000
4 -19.0521 1.00000
5 -17.3050 1.00000
6 -16.8053 1.00000
7 -16.6837 1.00000
8 -14.4455 1.00000
9 -13.1141 1.00000
10 -12.0574 1.00000
11 -11.6195 1.00000
12 -11.2616 1.00000
13 -11.1599 1.00000
14 -10.7841 1.00000
15 -10.4882 1.00000
16 -10.3508 1.00000
17 -9.9768 1.00000
18 -9.9635 1.00000
19 -9.4715 1.00000
20 -8.6087 1.00000
21 -7.9833 1.00000
22 -7.6194 1.00000
23 -7.4697 1.00000
24 -7.1038 1.00000
25 -6.8797 1.00000
26 -6.7118 1.00000
27 -5.3383 1.02140
28 -5.2965 0.97860
29 -1.7474 -0.00000
30 -1.3335 -0.00000
31 -0.6554 -0.00000
32 -0.5034 -0.00000
33 -0.3549 -0.00000
34 -0.2477 -0.00000
35 -0.0508 -0.00000
36 0.1081 -0.00000
37 0.2051 0.00000
38 0.2596 0.00000
39 0.2894 0.00000
40 0.3350 0.00000
41 0.3628 0.00000
42 0.4030 0.00000
43 0.4184 0.00000
44 0.4844 0.00000
45 0.5197 0.00000
46 0.5269 0.00000
47 0.5397 0.00000
48 0.5689 0.00000
49 0.6024 0.00000
50 0.6219 0.00000
51 0.6469 0.00000
52 0.6820 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6417 1.00000
2 -24.8969 1.00000
3 -22.6699 1.00000
4 -18.8124 1.00000
5 -17.2887 1.00000
6 -16.7942 1.00000
7 -15.7279 1.00000
8 -14.2465 1.00000
9 -13.0730 1.00000
10 -11.9936 1.00000
11 -11.4905 1.00000
12 -11.2264 1.00000
13 -11.1414 1.00000
14 -10.7794 1.00000
15 -10.4234 1.00000
16 -10.1945 1.00000
17 -9.7238 1.00000
18 -9.7104 1.00000
19 -9.2273 1.00000
20 -8.2428 1.00000
21 -7.7187 1.00000
22 -7.4662 1.00000
23 -7.3250 1.00000
24 -6.9350 1.00000
25 -6.7251 1.00000
26 -6.5767 1.00000
27 -4.2117 -0.00000
28 -2.6247 -0.00000
29 -1.3679 -0.00000
30 -1.1462 -0.00000
31 -0.5691 -0.00000
32 -0.4432 -0.00000
33 -0.2522 -0.00000
34 -0.1165 -0.00000
35 -0.0146 -0.00000
36 0.1215 -0.00000
37 0.2210 0.00000
38 0.2724 0.00000
39 0.3117 0.00000
40 0.3744 0.00000
41 0.4041 0.00000
42 0.4442 0.00000
43 0.4610 0.00000
44 0.5015 0.00000
45 0.5367 0.00000
46 0.5412 0.00000
47 0.5674 0.00000
48 0.5913 0.00000
49 0.6173 0.00000
50 0.6380 0.00000
51 0.6594 0.00000
52 0.6860 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.000 -0.002 -0.015 0.000 -0.004 -0.029
27.495 38.377 0.000 -0.003 -0.021 0.000 -0.006 -0.040
0.000 0.000 4.357 0.003 0.000 8.130 0.005 0.001
-0.002 -0.003 0.003 4.362 0.001 0.005 8.138 0.002
-0.015 -0.021 0.000 0.001 4.358 0.001 0.002 8.131
0.000 0.000 8.130 0.005 0.001 15.179 0.009 0.002
-0.004 -0.006 0.005 8.138 0.002 0.009 15.193 0.004
-0.029 -0.040 0.001 0.002 8.131 0.002 0.004 15.180
pseudopotential strength for first ion, spin component: 2
19.698 27.491 -0.000 0.001 -0.013 -0.000 0.001 -0.025
27.491 38.371 -0.000 0.001 -0.018 -0.001 0.001 -0.034
-0.000 -0.000 4.357 0.003 0.001 8.128 0.006 0.002
0.001 0.001 0.003 4.359 -0.000 0.006 8.132 -0.000
-0.013 -0.018 0.001 -0.000 4.359 0.002 -0.000 8.132
-0.000 -0.001 8.128 0.006 0.002 15.175 0.012 0.003
0.001 0.001 0.006 8.132 -0.000 0.012 15.183 -0.000
-0.025 -0.034 0.002 -0.000 8.132 0.003 -0.000 15.182
total augmentation occupancy for first ion, spin component: 1
10.844 -5.620 -0.853 0.982 0.537 0.351 -0.393 -0.241
-5.620 3.137 0.566 -0.637 -0.249 -0.220 0.240 0.127
-0.853 0.566 5.186 -0.761 -0.267 -1.644 0.254 0.098
0.982 -0.637 -0.761 2.730 -1.191 0.256 -0.718 0.462
0.537 -0.249 -0.267 -1.191 7.078 0.099 0.462 -2.356
0.351 -0.220 -1.644 0.256 0.099 0.545 -0.087 -0.036
-0.393 0.240 0.254 -0.718 0.462 -0.087 0.203 -0.174
-0.241 0.127 0.098 0.462 -2.356 -0.036 -0.174 0.821
total augmentation occupancy for first ion, spin component: 2
0.084 -0.060 0.018 -0.026 0.017 -0.009 0.015 -0.009
-0.060 0.048 -0.008 -0.006 -0.031 0.006 -0.007 0.009
0.018 -0.008 0.010 -0.024 -0.004 -0.006 0.005 -0.002
-0.026 -0.006 -0.024 0.053 0.011 0.006 -0.010 0.003
0.017 -0.031 -0.004 0.011 0.027 -0.001 0.003 -0.018
-0.009 0.006 -0.006 0.006 -0.001 0.003 -0.002 0.001
0.015 -0.007 0.005 -0.010 0.003 -0.002 0.003 -0.002
-0.009 0.009 -0.002 0.003 -0.018 0.001 -0.002 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1125.75525 1994.62151 527.72172 91.55802 -561.75999 -426.88755
Hartree 1716.34552 2519.26537 1327.51407 81.81342 -437.66396 -336.97976
E(xc) -214.20072 -213.66376 -213.82242 -0.00890 -0.23641 -0.06752
Local -3409.81962 -5077.53099 -2421.07340 -178.82018 989.61189 762.17531
n-local -84.26358 -88.27650 -96.38643 -1.66651 -4.95304 -2.84182
augment 13.91311 14.15578 15.32530 0.58885 1.40488 0.45976
Kinetic 846.08037 846.37773 854.66179 5.64632 14.48748 4.79757
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2455287 -4.1067260 -5.1152189 -0.8889793 0.8908428 0.6559838
in kB -0.7003556 -0.5483086 -0.6829573 -0.1186919 0.1189407 0.0875835
external PRESSURE = -0.6438738 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.212E+01 0.445E+02 0.170E+02 -.287E+01 -.434E+02 -.608E+01 0.857E+00 -.127E+01 -.871E-03 -.724E-03 0.580E-04
-.754E+00 -.163E+02 0.160E+03 -.259E+01 0.153E+02 -.159E+03 0.323E+01 0.955E+00 -.137E+00 -.491E-03 -.334E-03 -.238E-03
-.104E+03 -.179E+03 0.692E+01 0.105E+03 0.179E+03 -.639E+01 -.130E+01 -.308E+00 -.480E+00 -.303E-03 -.367E-04 -.308E-03
0.122E+03 0.153E+03 -.970E+02 -.127E+03 -.156E+03 0.100E+03 0.511E+01 0.296E+01 -.347E+01 -.836E-03 -.458E-03 0.177E-03
0.247E+02 0.117E+02 -.582E+00 -.254E+02 -.125E+02 0.705E+00 0.804E+00 0.102E+01 -.119E+00 -.139E-03 -.414E-03 0.296E-04
0.154E+03 -.159E+03 0.142E+02 -.157E+03 0.165E+03 -.160E+02 0.369E+01 -.585E+01 0.194E+01 -.943E-03 -.409E-03 -.623E-04
-.448E+00 -.151E+01 0.828E+02 0.753E-01 0.998E+00 -.879E+02 0.390E+00 0.418E+00 0.545E+01 -.789E-04 -.679E-04 -.483E-04
-.277E+02 -.678E+02 0.305E+02 0.291E+02 0.724E+02 -.334E+02 -.144E+01 -.478E+01 0.263E+01 -.254E-04 0.323E-04 -.966E-04
-.368E+02 -.328E+02 -.574E+02 0.382E+02 0.327E+02 0.626E+02 -.156E+01 0.275E+00 -.546E+01 -.847E-04 -.299E-04 -.521E-04
-.722E+01 0.767E+02 -.339E+02 0.902E+01 -.818E+02 0.357E+02 -.184E+01 0.501E+01 -.197E+01 -.146E-03 -.547E-04 0.618E-05
0.347E+02 -.566E+01 -.708E+02 -.363E+02 0.887E+01 0.752E+02 0.166E+01 -.303E+01 -.446E+01 -.182E-03 -.141E-03 -.455E-04
0.680E+02 0.346E+02 0.284E+02 -.725E+02 -.354E+02 -.318E+02 0.446E+01 0.668E+00 0.341E+01 -.153E-03 -.548E-04 0.464E-04
-.372E+02 0.269E+02 -.119E+01 0.422E+02 -.301E+02 0.137E+01 -.493E+01 0.301E+01 -.171E+00 -.432E-04 -.550E-04 0.930E-05
0.217E+02 -.141E+02 0.448E+02 -.239E+02 0.158E+02 -.500E+02 0.208E+01 -.169E+01 0.513E+01 -.145E-04 -.105E-03 0.605E-04
0.190E+02 -.237E+02 -.413E+02 -.208E+02 0.264E+02 0.461E+02 0.173E+01 -.278E+01 -.475E+01 -.191E-04 -.108E-03 -.261E-04
0.826E+02 -.376E+01 0.912E+01 -.876E+02 0.242E+01 -.974E+01 0.529E+01 0.141E+01 0.601E+00 -.156E-03 -.114E-03 0.624E-05
0.176E+02 -.642E+02 -.498E+02 -.172E+02 0.678E+02 0.537E+02 -.336E+00 -.373E+01 -.410E+01 -.249E-03 -.836E-04 -.527E-04
0.106E+02 -.504E+02 0.558E+02 -.874E+01 0.526E+02 -.603E+02 -.197E+01 -.226E+01 0.468E+01 -.258E-03 -.937E-04 0.574E-04
-.962E+02 0.210E+03 0.300E+02 0.123E+03 -.226E+03 -.391E+02 -.267E+02 0.168E+02 0.888E+01 -.119E-02 -.130E-02 0.650E-03
-.313E+03 0.798E+02 -.194E+02 0.347E+03 -.818E+02 0.178E+02 -.340E+02 0.187E+01 0.198E+01 -.401E-03 -.134E-02 -.671E-03
0.123E+03 -.823E+01 -.123E+03 -.131E+03 -.125E+02 0.144E+03 0.877E+01 0.209E+02 -.208E+02 -.221E-02 -.120E-02 -.550E-03
-----------------------------------------------------------------------------------------------
0.430E+02 -.317E+02 0.125E+02 0.142E-12 -.639E-13 -.853E-13 -.430E+02 0.317E+02 -.125E+02 -.879E-02 -.709E-02 -.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.12851 9.77874 10.25005 -0.092181 0.111330 -0.121451
6.78169 11.20704 8.93659 -0.111484 -0.082183 0.349793
7.39658 12.27657 9.50985 -0.155864 -0.047089 0.051584
4.72667 7.62955 11.41996 0.085024 0.178860 -0.140384
24.43833 9.93908 9.68152 0.146607 0.247723 0.004719
3.98703 11.63086 10.47964 0.118647 -0.022152 0.098691
6.69870 11.12510 7.83540 0.017036 -0.098117 0.340773
7.67097 13.20088 8.98690 -0.070950 -0.157904 -0.229419
7.67876 12.24177 10.57206 -0.190786 0.112845 -0.215161
5.07950 6.65853 11.79432 -0.046154 -0.082619 -0.131912
4.41103 8.22736 12.28805 0.061017 0.179809 -0.065862
3.86229 7.49664 10.75570 -0.087327 -0.119938 -0.004523
25.36422 9.37401 9.71339 0.047175 -0.151823 0.011821
24.04922 10.25610 8.71906 -0.104888 -0.051023 -0.096354
24.11267 10.46242 10.57649 -0.088553 -0.045753 0.076351
2.92235 11.34066 10.35506 0.327959 0.069826 -0.022801
4.05748 12.37413 11.29665 0.001342 -0.085593 -0.170661
4.37750 12.07520 9.54421 -0.136532 -0.012897 0.168436
5.81855 8.21757 10.70392 0.087957 0.045922 -0.213911
7.73876 9.78721 10.16230 -0.035699 -0.095246 0.305501
4.72698 10.45970 10.83989 0.227654 0.106019 0.004768
-----------------------------------------------------------------------------------
total drift: -0.000858 -0.006834 -0.000146
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.2407672189 eV
energy without entropy= -111.2527939290 energy(sigma->0) = -111.24477612
d Force = 0.1959853E-01[ 0.170E-01, 0.222E-01] d Energy = 0.1960230E-01-0.376E-05
d Force =-0.2370688E+01[-0.232E+01,-0.242E+01] d Ewald =-0.2370736E+01 0.477E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.019602 1 .order -0.019599 -0.022199 -0.016998
(g-gl).g = 0.494E-01 g.g = 0.916E-01 gl.gl = 0.157E+00
g(Force) = 0.916E-01 g(Stress)= 0.000E+00 ortho = 0.120E-01
gamma = 0.31503
trial = 0.23281
opt step = 0.93124 (harmonic = 0.99378) maximal distance =0.03821426
next E = -111.268544 (d E = -0.04738)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1958852E-01 (-0.2273166E+01)
number of electron 53.9999952 magnetization 2.0000007
augmentation part 2.3886093 magnetization 0.1884223
free energy = -0.111221169389E+03 energy without entropy= -0.111232768308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3814913E-01 (-0.5372117E-01)
number of electron 53.9999951 magnetization 2.0000007
augmentation part 2.3907562 magnetization 0.1876288
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
0.7166
free energy = -0.111259318521E+03 energy without entropy= -0.111271599822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5686745E-02 (-0.1232137E-02)
number of electron 53.9999952 magnetization 2.0000008
augmentation part 2.3918274 magnetization 0.1866490
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
1.1997 0.8023
free energy = -0.111265005267E+03 energy without entropy= -0.111277319517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7283180E-04 (-0.6809723E-03)
number of electron 53.9999952 magnetization 2.0000008
augmentation part 2.3902665 magnetization 0.1872211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0159
1.5036 0.7721 0.7721
free energy = -0.111265078099E+03 energy without entropy= -0.111276828146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1687677E-02 (-0.2660667E-03)
number of electron 53.9999952 magnetization 2.0000008
augmentation part 2.3886824 magnetization 0.1870881
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1118
2.2922 0.7502 0.7024 0.7024
free energy = -0.111266765776E+03 energy without entropy= -0.111278914061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6152460E-03 (-0.5860949E-04)
number of electron 53.9999952 magnetization 2.0000009
augmentation part 2.3901995 magnetization 0.1869265
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
2.3139 0.8393 0.8393 0.6774 0.6774
free energy = -0.111267381022E+03 energy without entropy= -0.111279422293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3159729E-03 (-0.9055122E-05)
number of electron 53.9999952 magnetization 2.0000009
augmentation part 2.3905518 magnetization 0.1869559
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.3478 1.1010 1.1010 0.6702 0.6702 0.6614
free energy = -0.111267696994E+03 energy without entropy= -0.111279681270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1979388E-03 (-0.4422945E-05)
number of electron 53.9999952 magnetization 2.0000009
augmentation part 2.3902373 magnetization 0.1868820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1119
2.4441 1.3307 1.3307 0.6474 0.6474 0.7228 0.6600
free energy = -0.111267894933E+03 energy without entropy= -0.111279958591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1376538E-03 (-0.9449587E-06)
number of electron 53.9999952 magnetization 2.0000009
augmentation part 2.3903053 magnetization 0.1869188
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
2.4777 1.4134 1.4134 0.7659 0.7659 0.6504 0.6289 0.6289
free energy = -0.111268032587E+03 energy without entropy= -0.111280063808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7786968E-04 (-0.3325831E-06)
number of electron 53.9999952 magnetization 2.0000010
augmentation part 2.3903715 magnetization 0.1869362
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
2.5166 1.4931 1.4931 0.8801 0.8801 0.6290 0.6290 0.7489 0.6287
free energy = -0.111268110457E+03 energy without entropy= -0.111280129807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7773785E-04 (-0.2537122E-06)
number of electron 53.9999952 magnetization 2.0000010
augmentation part 2.3903640 magnetization 0.1869169
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
2.5413 2.0494 1.2463 1.2463 0.8249 0.8249 0.6208 0.6208 0.6969 0.6226
free energy = -0.111268188195E+03 energy without entropy= -0.111280219217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7661363E-04 (-0.2349308E-06)
number of electron 53.9999952 magnetization 2.0000010
augmentation part 2.3903647 magnetization 0.1869165
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
2.6919 2.3167 1.4585 1.4585 0.8261 0.8261 0.8527 0.6234 0.6234 0.6800
0.6229
free energy = -0.111268264808E+03 energy without entropy= -0.111280293099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7664584E-04 (-0.2560365E-06)
number of electron 53.9999952 magnetization 2.0000011
augmentation part 2.3903648 magnetization 0.1869206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
3.4599 2.4561 1.8476 1.3107 1.0598 0.8223 0.8223 0.9018 0.6259 0.6259
0.6776 0.6197
free energy = -0.111268341454E+03 energy without entropy= -0.111280366494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5659570E-04 (-0.2967686E-06)
number of electron 53.9999952 magnetization 2.0000011
augmentation part 2.3903606 magnetization 0.1869147
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
4.5447 2.5303 1.8691 1.2571 1.2571 1.0975 0.8249 0.8249 0.6254 0.6254
0.7674 0.6699 0.6195
free energy = -0.111268398050E+03 energy without entropy= -0.111280424959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2437742E-04 (-0.1180886E-06)
number of electron 53.9999952 magnetization 2.0000011
augmentation part 2.3903599 magnetization 0.1869128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
5.3848 2.5073 1.9922 1.4683 1.4683 0.9641 0.9641 0.8250 0.8250 0.6259
0.6259 0.7318 0.6220 0.6609
free energy = -0.111268422427E+03 energy without entropy= -0.111280448992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1515219E-04 (-0.5878148E-07)
number of electron 53.9999952 magnetization 2.0000011
augmentation part 2.3903594 magnetization 0.1869141
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
5.9075 2.4727 2.2981 1.5304 1.5304 1.1068 1.1068 0.8241 0.8241 0.6259
0.6259 0.8312 0.7245 0.6219 0.6572
free energy = -0.111268437579E+03 energy without entropy= -0.111280463364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1231698E-04 (-0.4101510E-07)
number of electron 53.9999952 magnetization 2.0000012
augmentation part 2.3903600 magnetization 0.1869153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
6.6847 2.8535 2.4474 1.7391 1.7391 1.1337 1.1337 1.0812 0.8259 0.8259
0.6258 0.6258 0.7856 0.6841 0.6264 0.6377
free energy = -0.111268449896E+03 energy without entropy= -0.111280475492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8173162E-05 (-0.2587761E-07)
number of electron 53.9999952 magnetization 2.0000012
augmentation part 2.3903600 magnetization 0.1869153
free energy = -0.111268458070E+03 energy without entropy= -0.111280483918E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4055 2 -59.5113 3 -59.1626 4 -59.6499 5 -58.3263
6 -59.9815 7 -42.4170 8 -42.4523 9 -42.1768 10 -41.8096
11 -41.8426 12 -41.9466 13 -41.8912 14 -41.8962 15 -41.9452
16 -42.3288 17 -42.2074 18 -42.1998 19 -80.5367 20 -79.6853
21 -81.0020
E-fermi : -5.1296 XC(G=0): -0.2853 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7452 1.00000
2 -24.9526 1.00000
3 -23.3256 1.00000
4 -19.0462 1.00000
5 -17.3836 1.00000
6 -16.8169 1.00000
7 -16.6622 1.00000
8 -14.3834 1.00000
9 -13.1490 1.00000
10 -12.0736 1.00000
11 -11.6513 1.00000
12 -11.2977 1.00000
13 -11.2165 1.00000
14 -10.8001 1.00000
15 -10.4727 1.00000
16 -10.3243 1.00000
17 -9.9847 1.00000
18 -9.9474 1.00000
19 -9.4117 1.00000
20 -8.5987 1.00000
21 -8.0226 1.00000
22 -7.6285 1.00000
23 -7.5049 1.00000
24 -7.1006 1.00000
25 -6.8763 1.00000
26 -6.7041 1.00000
27 -5.3230 1.02138
28 -5.2812 0.97862
29 -1.6832 -0.00000
30 -1.2914 -0.00000
31 -0.6234 -0.00000
32 -0.4843 -0.00000
33 -0.3572 -0.00000
34 -0.2549 -0.00000
35 -0.0564 -0.00000
36 0.1026 -0.00000
37 0.2029 0.00000
38 0.2523 0.00000
39 0.2898 0.00000
40 0.3288 0.00000
41 0.3559 0.00000
42 0.3995 0.00000
43 0.4178 0.00000
44 0.4786 0.00000
45 0.5178 0.00000
46 0.5234 0.00000
47 0.5349 0.00000
48 0.5606 0.00000
49 0.5998 0.00000
50 0.6124 0.00000
51 0.6384 0.00000
52 0.6691 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7113 1.00000
2 -24.9344 1.00000
3 -22.5871 1.00000
4 -18.8033 1.00000
5 -17.3688 1.00000
6 -16.8048 1.00000
7 -15.7022 1.00000
8 -14.1880 1.00000
9 -13.1103 1.00000
10 -12.0179 1.00000
11 -11.5281 1.00000
12 -11.2574 1.00000
13 -11.1969 1.00000
14 -10.7951 1.00000
15 -10.4231 1.00000
16 -10.1478 1.00000
17 -9.7334 1.00000
18 -9.6968 1.00000
19 -9.1842 1.00000
20 -8.2451 1.00000
21 -7.7558 1.00000
22 -7.5196 1.00000
23 -7.3230 1.00000
24 -6.9568 1.00000
25 -6.7297 1.00000
26 -6.5113 1.00000
27 -4.1725 -0.00000
28 -2.6163 -0.00000
29 -1.3127 -0.00000
30 -1.0931 -0.00000
31 -0.5446 -0.00000
32 -0.4138 -0.00000
33 -0.2606 -0.00000
34 -0.1178 -0.00000
35 -0.0258 -0.00000
36 0.1302 -0.00000
37 0.2254 0.00000
38 0.2673 0.00000
39 0.3098 0.00000
40 0.3704 0.00000
41 0.4026 0.00000
42 0.4500 0.00000
43 0.4570 0.00000
44 0.5035 0.00000
45 0.5345 0.00000
46 0.5359 0.00000
47 0.5639 0.00000
48 0.5930 0.00000
49 0.6174 0.00000
50 0.6371 0.00000
51 0.6538 0.00000
52 0.6833 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.000 -0.002 -0.016 -0.001 -0.004 -0.031
27.493 38.373 -0.001 -0.003 -0.023 -0.001 -0.005 -0.042
-0.000 -0.001 4.358 0.003 0.000 8.131 0.005 0.001
-0.002 -0.003 0.003 4.362 0.001 0.005 8.138 0.002
-0.016 -0.023 0.000 0.001 4.358 0.001 0.002 8.131
-0.001 -0.001 8.131 0.005 0.001 15.180 0.009 0.001
-0.004 -0.005 0.005 8.138 0.002 0.009 15.194 0.003
-0.031 -0.042 0.001 0.002 8.131 0.001 0.003 15.180
pseudopotential strength for first ion, spin component: 2
19.696 27.488 -0.001 0.001 -0.014 -0.002 0.002 -0.026
27.488 38.367 -0.001 0.001 -0.020 -0.002 0.002 -0.037
-0.001 -0.001 4.357 0.003 0.001 8.129 0.006 0.001
0.001 0.001 0.003 4.359 -0.000 0.006 8.132 -0.000
-0.014 -0.020 0.001 -0.000 4.358 0.001 -0.000 8.132
-0.002 -0.002 8.129 0.006 0.001 15.176 0.012 0.002
0.002 0.002 0.006 8.132 -0.000 0.012 15.183 -0.001
-0.026 -0.037 0.001 -0.000 8.132 0.002 -0.001 15.181
total augmentation occupancy for first ion, spin component: 1
10.976 -5.695 -0.793 1.087 0.303 0.327 -0.436 -0.149
-5.695 3.176 0.533 -0.704 -0.113 -0.208 0.266 0.073
-0.793 0.533 5.349 -0.702 -0.337 -1.705 0.228 0.125
1.087 -0.704 -0.702 2.801 -1.225 0.231 -0.744 0.477
0.303 -0.113 -0.337 -1.225 7.006 0.127 0.477 -2.328
0.327 -0.208 -1.705 0.231 0.127 0.568 -0.077 -0.047
-0.436 0.266 0.228 -0.744 0.477 -0.077 0.212 -0.179
-0.149 0.073 0.125 0.477 -2.328 -0.047 -0.179 0.810
total augmentation occupancy for first ion, spin component: 2
0.083 -0.060 0.016 -0.025 0.014 -0.009 0.014 -0.007
-0.060 0.048 -0.007 -0.009 -0.029 0.005 -0.007 0.008
0.016 -0.007 0.010 -0.024 -0.004 -0.006 0.004 -0.001
-0.025 -0.009 -0.024 0.057 0.012 0.005 -0.010 0.002
0.014 -0.029 -0.004 0.012 0.024 -0.001 0.002 -0.017
-0.009 0.005 -0.006 0.005 -0.001 0.003 -0.002 0.001
0.014 -0.007 0.004 -0.010 0.002 -0.002 0.003 -0.002
-0.007 0.008 -0.001 0.002 -0.017 0.001 -0.002 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1122.23453 1997.68315 534.72080 92.85220 -552.84590 -426.63071
Hartree 1715.44337 2520.60262 1333.33645 83.09742 -430.76065 -336.04566
E(xc) -214.21676 -213.70642 -213.83162 0.00402 -0.23326 -0.07394
Local -3405.58182 -5081.94876 -2433.94671 -181.31996 973.68933 760.87165
n-local -84.55693 -87.90033 -96.22663 -1.90081 -5.05239 -2.77941
augment 13.95458 14.14494 15.30630 0.62544 1.43886 0.43090
Kinetic 846.57607 846.37861 854.33206 6.17373 14.98175 4.79180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2028113 -3.8020324 -5.3652127 -0.4679723 1.2177314 0.5646332
in kB -0.6946522 -0.5076275 -0.7163352 -0.0624812 0.1625851 0.0753869
external PRESSURE = -0.6395383 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.338E+01 0.468E+02 0.163E+02 -.384E+01 -.456E+02 -.489E+01 0.559E+00 -.150E+01 0.372E-04 0.900E-04 -.532E-04
0.130E+00 -.153E+02 0.162E+03 -.370E+01 0.141E+02 -.162E+03 0.328E+01 0.895E+00 -.394E+00 -.227E-04 -.300E-04 -.542E-04
-.105E+03 -.180E+03 0.932E+01 0.106E+03 0.181E+03 -.863E+01 -.120E+01 -.333E+00 -.428E+00 -.233E-04 0.228E-04 -.237E-04
0.121E+03 0.154E+03 -.954E+02 -.126E+03 -.157E+03 0.988E+02 0.512E+01 0.285E+01 -.336E+01 -.911E-04 -.701E-04 0.374E-04
0.235E+02 0.104E+02 -.153E+00 -.240E+02 -.112E+02 0.168E+00 0.799E+00 0.847E+00 -.206E+00 0.533E-04 -.385E-04 -.499E-05
0.155E+03 -.157E+03 0.155E+02 -.159E+03 0.163E+03 -.175E+02 0.405E+01 -.570E+01 0.203E+01 0.263E-04 -.131E-04 0.618E-05
-.137E+01 -.119E+01 0.824E+02 0.111E+01 0.677E+00 -.870E+02 0.285E+00 0.401E+00 0.527E+01 -.631E-05 -.248E-05 -.216E-05
-.294E+02 -.672E+02 0.313E+02 0.309E+02 0.718E+02 -.343E+02 -.160E+01 -.474E+01 0.270E+01 -.143E-04 -.822E-05 -.581E-05
-.360E+02 -.337E+02 -.577E+02 0.373E+02 0.336E+02 0.630E+02 -.145E+01 0.270E+00 -.551E+01 -.132E-04 -.105E-04 -.589E-05
-.768E+01 0.758E+02 -.335E+02 0.935E+01 -.804E+02 0.351E+02 -.180E+01 0.483E+01 -.192E+01 -.188E-04 -.129E-04 -.167E-05
0.338E+02 -.491E+01 -.708E+02 -.353E+02 0.795E+01 0.751E+02 0.156E+01 -.295E+01 -.445E+01 -.136E-04 -.164E-04 -.479E-05
0.677E+02 0.351E+02 0.277E+02 -.721E+02 -.359E+02 -.310E+02 0.446E+01 0.759E+00 0.331E+01 -.765E-05 -.168E-04 0.818E-05
-.367E+02 0.272E+02 -.113E+01 0.413E+02 -.303E+02 0.131E+01 -.481E+01 0.303E+01 -.160E+00 0.250E-04 -.104E-04 -.690E-07
0.219E+02 -.136E+02 0.447E+02 -.240E+02 0.151E+02 -.497E+02 0.209E+01 -.160E+01 0.508E+01 0.548E-05 -.117E-04 -.697E-06
0.193E+02 -.233E+02 -.415E+02 -.212E+02 0.260E+02 0.464E+02 0.178E+01 -.274E+01 -.479E+01 0.592E-05 -.977E-05 0.189E-05
0.834E+02 -.319E+01 0.941E+01 -.890E+02 0.158E+01 -.101E+02 0.551E+01 0.148E+01 0.644E+00 0.107E-05 0.571E-05 0.518E-05
0.183E+02 -.652E+02 -.489E+02 -.180E+02 0.690E+02 0.530E+02 -.296E+00 -.388E+01 -.406E+01 -.405E-05 -.705E-05 -.516E-05
0.106E+02 -.502E+02 0.562E+02 -.873E+01 0.524E+02 -.607E+02 -.199E+01 -.224E+01 0.468E+01 0.344E-05 -.203E-05 0.354E-05
-.932E+02 0.211E+03 0.345E+02 0.120E+03 -.228E+03 -.439E+02 -.271E+02 0.168E+02 0.927E+01 -.459E-05 -.796E-04 0.752E-04
-.314E+03 0.793E+02 -.247E+02 0.347E+03 -.814E+02 0.235E+02 -.335E+02 0.199E+01 0.144E+01 0.139E-04 0.106E-04 -.113E-03
0.120E+03 -.111E+02 -.132E+03 -.129E+03 -.818E+01 0.154E+03 0.804E+01 0.195E+02 -.220E+02 -.109E-03 0.866E-04 -.144E-03
-----------------------------------------------------------------------------------------------
0.416E+02 -.301E+02 0.144E+02 0.000E+00 0.195E-13 -.114E-12 -.416E+02 0.301E+02 -.144E+02 -.157E-03 -.124E-03 -.282E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.10495 9.79490 10.25449 0.680122 0.095914 -0.268170
6.77813 11.19576 8.94541 -0.290595 -0.269529 -0.262909
7.39437 12.26700 9.50385 -0.070455 0.074581 0.266004
4.73216 7.62651 11.40501 0.187686 -0.063103 0.095229
24.44299 9.94857 9.68261 0.277280 0.099225 -0.189032
3.97840 11.63775 10.48821 0.577546 0.162341 0.031302
6.71331 11.11142 7.83064 0.026909 -0.115460 0.685257
7.69758 13.17389 8.97299 -0.056012 -0.084740 -0.270065
7.65420 12.23664 10.57046 -0.152528 0.176634 -0.171679
5.09551 6.64715 11.78491 -0.122913 0.253460 -0.292084
4.42768 8.22020 12.28718 0.059781 0.096350 -0.240994
3.85850 7.47781 10.75077 0.018775 -0.047254 0.048633
25.36678 9.36780 9.71375 -0.136850 -0.016614 0.015197
24.04533 10.25431 8.71483 -0.043101 -0.077536 0.057588
24.10967 10.46052 10.57892 -0.096394 -0.005567 0.118452
2.93060 11.34632 10.36286 -0.111688 -0.121958 -0.066531
4.03929 12.39543 11.28629 0.014021 -0.017366 -0.032764
4.37232 12.07661 9.55166 -0.144433 -0.027678 0.140754
5.81831 8.22700 10.68138 -0.194830 -0.156521 -0.120730
7.72892 9.80639 10.18623 -0.330284 -0.102937 0.328488
4.73882 10.48714 10.86855 -0.092035 0.147758 0.128056
-----------------------------------------------------------------------------------
total drift: 0.004198 -0.004481 -0.031041
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.2684580695 eV
energy without entropy= -111.2804839184 energy(sigma->0) = -111.27246669
d Force = 0.2767229E-01[ 0.435E-02, 0.510E-01] d Energy = 0.2769085E-01-0.186E-04
d Force =-0.6538877E+01[-0.611E+01,-0.697E+01] d Ewald =-0.6540050E+01 0.117E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1398536E-01 (-0.2966567E+00)
number of electron 53.9999967 magnetization 2.0000012
augmentation part 2.3928519 magnetization 0.1884158
free energy = -0.111282435259E+03 energy without entropy= -0.111294031213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1942589E-02 (-0.7110951E-02)
number of electron 53.9999967 magnetization 2.0000012
augmentation part 2.3892144 magnetization 0.1874227
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5906
0.5906
free energy = -0.111284377848E+03 energy without entropy= -0.111296704386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2618167E-02 (-0.3136536E-03)
number of electron 53.9999967 magnetization 2.0000012
augmentation part 2.3913336 magnetization 0.1870622
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8176
0.8733 0.7619
free energy = -0.111286996015E+03 energy without entropy= -0.111299065384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6475832E-03 (-0.9757387E-04)
number of electron 53.9999967 magnetization 2.0000012
augmentation part 2.3922342 magnetization 0.1875053
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8559
1.0856 0.7410 0.7410
free energy = -0.111287643599E+03 energy without entropy= -0.111299392596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1914955E-03 (-0.4975386E-04)
number of electron 53.9999967 magnetization 2.0000012
augmentation part 2.3907895 magnetization 0.1872081
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.2112 0.8008 0.6124 0.6124
free energy = -0.111287835094E+03 energy without entropy= -0.111299897712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1634126E-03 (-0.1569078E-04)
number of electron 53.9999967 magnetization 2.0000012
augmentation part 2.3914044 magnetization 0.1872651
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
2.2743 0.6249 0.6249 0.7880 0.7880
free energy = -0.111287998507E+03 energy without entropy= -0.111299942812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1033454E-03 (-0.3168319E-05)
number of electron 53.9999967 magnetization 2.0000012
augmentation part 2.3916517 magnetization 0.1873291
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
2.2981 1.0197 1.0197 0.5986 0.5986 0.6472
free energy = -0.111288101852E+03 energy without entropy= -0.111300005332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8839565E-04 (-0.4945231E-06)
number of electron 53.9999967 magnetization 2.0000012
augmentation part 2.3915325 magnetization 0.1872916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
2.4014 1.3718 1.3718 0.5973 0.5973 0.7490 0.6411
free energy = -0.111288190248E+03 energy without entropy= -0.111300116774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 9) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.7018926E-04 (-0.2901626E-06)
number of electron 53.9999967 magnetization 2.0000012
augmentation part 2.3915157 magnetization 0.1872958
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
2.4640 1.8255 1.1625 0.5946 0.5946 0.7400 0.7400 0.6505
free energy = -0.111288260437E+03 energy without entropy= -0.111300184120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2983806E-04 (-0.7848530E-07)
number of electron 53.9999967 magnetization 2.0000013
augmentation part 2.3915240 magnetization 0.1872988
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
2.4794 1.7620 1.2628 0.9172 0.9172 0.5959 0.5959 0.7127 0.6228
free energy = -0.111288290275E+03 energy without entropy= -0.111300214778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2885512E-04 (-0.4375029E-07)
number of electron 53.9999967 magnetization 2.0000013
augmentation part 2.3915303 magnetization 0.1872940
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
2.4768 1.8508 1.6124 1.2557 0.8183 0.8183 0.5938 0.5938 0.7004 0.6192
free energy = -0.111288319130E+03 energy without entropy= -0.111300246358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 12) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3503203E-04 (-0.5481190E-07)
number of electron 53.9999967 magnetization 2.0000013
augmentation part 2.3915321 magnetization 0.1872940
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
2.5921 2.3117 1.4362 1.4362 0.8513 0.8513 0.5948 0.5948 0.8260 0.6833
0.6206
free energy = -0.111288354162E+03 energy without entropy= -0.111300281160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1854267E-04 (-0.3037725E-07)
number of electron 53.9999967 magnetization 2.0000013
augmentation part 2.3915311 magnetization 0.1872964
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
3.0777 2.4279 1.6456 1.6456 0.5947 0.5947 0.8782 0.8782 0.8770 0.8770
0.6766 0.6178
free energy = -0.111288372705E+03 energy without entropy= -0.111300299161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 14) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2084558E-04 (-0.4151828E-07)
number of electron 53.9999967 magnetization 2.0000013
augmentation part 2.3915304 magnetization 0.1872938
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
4.1378 2.4996 1.6475 1.6475 1.0647 1.0647 0.8487 0.8487 0.5946 0.5946
0.7509 0.6659 0.6193
free energy = -0.111288393550E+03 energy without entropy= -0.111300321460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9062414E-05 (-0.2279600E-07)
number of electron 53.9999967 magnetization 2.0000013
augmentation part 2.3915304 magnetization 0.1872938
free energy = -0.111288402613E+03 energy without entropy= -0.111300330937E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3832 2 -59.5049 3 -59.1645 4 -59.6437 5 -58.3517
6 -59.9575 7 -42.4336 8 -42.4483 9 -42.2038 10 -41.7988
11 -41.8258 12 -41.9163 13 -41.9123 14 -41.9143 15 -41.9504
16 -42.3002 17 -42.2111 18 -42.2092 19 -80.5217 20 -79.6832
21 -80.9839
E-fermi : -5.1437 XC(G=0): -0.2778 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7358 1.00000
2 -24.9426 1.00000
3 -23.3439 1.00000
4 -19.0419 1.00000
5 -17.3712 1.00000
6 -16.7993 1.00000
7 -16.6747 1.00000
8 -14.4008 1.00000
9 -13.1450 1.00000
10 -12.0716 1.00000
11 -11.6552 1.00000
12 -11.2898 1.00000
13 -11.2032 1.00000
14 -10.7819 1.00000
15 -10.4621 1.00000
16 -10.3154 1.00000
17 -9.9980 1.00000
18 -9.9709 1.00000
19 -9.4217 1.00000
20 -8.6076 1.00000
21 -8.0191 1.00000
22 -7.6070 1.00000
23 -7.5011 1.00000
24 -7.0880 1.00000
25 -6.8737 1.00000
26 -6.6836 1.00000
27 -5.3333 1.01887
28 -5.2971 0.98113
29 -1.6826 -0.00000
30 -1.2787 -0.00000
31 -0.6028 -0.00000
32 -0.4674 -0.00000
33 -0.3578 -0.00000
34 -0.2474 -0.00000
35 -0.0443 -0.00000
36 0.1170 -0.00000
37 0.2099 0.00000
38 0.2550 0.00000
39 0.2992 0.00000
40 0.3234 0.00000
41 0.3486 0.00000
42 0.4079 0.00000
43 0.4225 0.00000
44 0.4896 0.00000
45 0.5221 0.00000
46 0.5351 0.00000
47 0.5512 0.00000
48 0.5684 0.00000
49 0.6118 0.00000
50 0.6192 0.00000
51 0.6491 0.00000
52 0.6803 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7022 1.00000
2 -24.9239 1.00000
3 -22.6047 1.00000
4 -18.7955 1.00000
5 -17.3565 1.00000
6 -16.7869 1.00000
7 -15.7141 1.00000
8 -14.2054 1.00000
9 -13.1060 1.00000
10 -12.0133 1.00000
11 -11.5323 1.00000
12 -11.2517 1.00000
13 -11.1832 1.00000
14 -10.7763 1.00000
15 -10.4129 1.00000
16 -10.1420 1.00000
17 -9.7480 1.00000
18 -9.7214 1.00000
19 -9.1935 1.00000
20 -8.2434 1.00000
21 -7.7549 1.00000
22 -7.5052 1.00000
23 -7.3108 1.00000
24 -6.9434 1.00000
25 -6.7254 1.00000
26 -6.5005 1.00000
27 -4.1803 -0.00000
28 -2.6324 -0.00000
29 -1.3031 -0.00000
30 -1.0838 -0.00000
31 -0.5273 -0.00000
32 -0.3876 -0.00000
33 -0.2560 -0.00000
34 -0.1291 -0.00000
35 -0.0192 -0.00000
36 0.1345 -0.00000
37 0.2228 0.00000
38 0.2732 0.00000
39 0.3287 0.00000
40 0.3700 0.00000
41 0.4040 0.00000
42 0.4553 0.00000
43 0.4720 0.00000
44 0.5197 0.00000
45 0.5383 0.00000
46 0.5515 0.00000
47 0.5783 0.00000
48 0.5952 0.00000
49 0.6225 0.00000
50 0.6251 0.00000
51 0.6411 0.00000
52 0.7003 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.698 27.490 -0.001 -0.002 -0.016 -0.001 -0.004 -0.030
27.490 38.370 -0.001 -0.003 -0.023 -0.002 -0.006 -0.042
-0.001 -0.001 4.358 0.003 0.000 8.131 0.005 0.001
-0.002 -0.003 0.003 4.362 0.001 0.005 8.138 0.002
-0.016 -0.023 0.000 0.001 4.358 0.001 0.002 8.131
-0.001 -0.002 8.131 0.005 0.001 15.179 0.009 0.001
-0.004 -0.006 0.005 8.138 0.002 0.009 15.193 0.003
-0.030 -0.042 0.001 0.002 8.131 0.001 0.003 15.180
pseudopotential strength for first ion, spin component: 2
19.694 27.485 -0.001 0.001 -0.014 -0.002 0.002 -0.026
27.485 38.363 -0.001 0.001 -0.020 -0.003 0.002 -0.037
-0.001 -0.001 4.357 0.003 0.001 8.129 0.006 0.001
0.001 0.001 0.003 4.359 -0.000 0.006 8.132 -0.000
-0.014 -0.020 0.001 -0.000 4.358 0.001 -0.000 8.132
-0.002 -0.003 8.129 0.006 0.001 15.176 0.012 0.002
0.002 0.002 0.006 8.132 -0.000 0.012 15.182 -0.001
-0.026 -0.037 0.001 -0.000 8.132 0.002 -0.001 15.181
total augmentation occupancy for first ion, spin component: 1
11.021 -5.721 -0.761 1.078 0.383 0.315 -0.433 -0.181
-5.721 3.189 0.515 -0.700 -0.162 -0.201 0.265 0.092
-0.761 0.515 5.355 -0.692 -0.333 -1.707 0.224 0.124
1.078 -0.700 -0.692 2.826 -1.216 0.226 -0.752 0.474
0.383 -0.162 -0.333 -1.216 7.034 0.125 0.474 -2.339
0.315 -0.201 -1.707 0.226 0.125 0.569 -0.075 -0.047
-0.433 0.265 0.224 -0.752 0.474 -0.075 0.215 -0.178
-0.181 0.092 0.124 0.474 -2.339 -0.047 -0.178 0.815
total augmentation occupancy for first ion, spin component: 2
0.083 -0.059 0.016 -0.025 0.015 -0.009 0.014 -0.008
-0.059 0.047 -0.007 -0.009 -0.029 0.005 -0.007 0.008
0.016 -0.007 0.010 -0.023 -0.004 -0.006 0.004 -0.001
-0.025 -0.009 -0.023 0.057 0.012 0.005 -0.010 0.002
0.015 -0.029 -0.004 0.012 0.025 -0.001 0.002 -0.017
-0.009 0.005 -0.006 0.005 -0.001 0.003 -0.002 0.001
0.014 -0.007 0.004 -0.010 0.002 -0.002 0.003 -0.002
-0.008 0.008 -0.001 0.002 -0.017 0.001 -0.002 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1120.23401 1998.36472 539.29678 93.64828 -550.53901 -426.34935
Hartree 1714.52330 2521.95000 1336.34788 83.73358 -428.34616 -335.59831
E(xc) -214.26294 -213.74820 -213.86666 0.00611 -0.23269 -0.07846
Local -3402.87141 -5084.11194 -2441.21815 -182.84260 968.74736 760.03005
n-local -84.59539 -87.94064 -96.23868 -1.89787 -5.07798 -2.72716
augment 13.98071 14.14973 15.29194 0.62837 1.45350 0.42655
Kinetic 847.03500 846.52390 854.32985 6.22646 15.14105 4.84159
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0125779 -3.8682825 -5.1128972 -0.4976769 1.1460753 0.5449124
in kB -0.6692532 -0.5164729 -0.6826473 -0.0664472 0.1530180 0.0727539
external PRESSURE = -0.6227911 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.875E+01 0.410E+01 0.471E+02 0.145E+02 -.443E+01 -.459E+02 -.520E+01 0.369E+00 -.142E+01 0.894E-04 0.656E-04 -.110E-03
0.662E-01 -.155E+02 0.163E+03 -.366E+01 0.144E+02 -.162E+03 0.334E+01 0.947E+00 -.365E+00 0.146E-03 0.180E-04 -.314E-04
-.105E+03 -.181E+03 0.102E+02 0.106E+03 0.181E+03 -.962E+01 -.119E+01 -.378E+00 -.522E+00 0.150E-03 -.298E-04 -.108E-03
0.121E+03 0.154E+03 -.953E+02 -.126E+03 -.157E+03 0.987E+02 0.507E+01 0.284E+01 -.339E+01 0.131E-03 0.135E-04 -.104E-03
0.230E+02 0.971E+01 -.105E+00 -.235E+02 -.104E+02 0.134E+00 0.736E+00 0.800E+00 -.176E+00 -.107E-03 -.916E-04 0.177E-05
0.156E+03 -.157E+03 0.160E+02 -.159E+03 0.163E+03 -.180E+02 0.400E+01 -.569E+01 0.206E+01 0.266E-03 -.114E-03 -.697E-04
-.173E+01 -.110E+01 0.827E+02 0.150E+01 0.565E+00 -.874E+02 0.250E+00 0.401E+00 0.532E+01 0.468E-04 0.296E-05 -.317E-04
-.299E+02 -.668E+02 0.317E+02 0.315E+02 0.715E+02 -.347E+02 -.165E+01 -.470E+01 0.273E+01 0.407E-04 -.137E-04 -.283E-04
-.358E+02 -.340E+02 -.578E+02 0.371E+02 0.339E+02 0.634E+02 -.142E+01 0.265E+00 -.558E+01 0.390E-04 -.113E-04 -.591E-04
-.780E+01 0.758E+02 -.333E+02 0.949E+01 -.804E+02 0.350E+02 -.180E+01 0.482E+01 -.191E+01 0.322E-04 -.497E-05 -.221E-04
0.336E+02 -.477E+01 -.708E+02 -.351E+02 0.779E+01 0.750E+02 0.154E+01 -.294E+01 -.445E+01 0.354E-04 -.342E-05 -.392E-04
0.676E+02 0.352E+02 0.275E+02 -.719E+02 -.360E+02 -.307E+02 0.444E+01 0.781E+00 0.327E+01 0.473E-04 0.247E-05 -.128E-04
-.365E+02 0.275E+02 -.119E+01 0.411E+02 -.305E+02 0.137E+01 -.479E+01 0.306E+01 -.168E+00 -.923E-05 -.506E-04 0.663E-06
0.221E+02 -.133E+02 0.446E+02 -.242E+02 0.148E+02 -.496E+02 0.211E+01 -.157E+01 0.507E+01 -.427E-04 -.160E-04 -.362E-04
0.195E+02 -.230E+02 -.414E+02 -.214E+02 0.257E+02 0.463E+02 0.180E+01 -.270E+01 -.478E+01 -.417E-04 -.776E-05 0.357E-04
0.834E+02 -.300E+01 0.949E+01 -.890E+02 0.139E+01 -.102E+02 0.550E+01 0.149E+01 0.647E+00 0.796E-04 -.382E-05 -.168E-04
0.187E+02 -.656E+02 -.487E+02 -.184E+02 0.695E+02 0.528E+02 -.258E+00 -.393E+01 -.407E+01 0.498E-04 -.447E-04 -.587E-04
0.107E+02 -.502E+02 0.565E+02 -.881E+01 0.524E+02 -.612E+02 -.199E+01 -.225E+01 0.473E+01 0.555E-04 -.237E-04 -.408E-05
-.920E+02 0.211E+03 0.366E+02 0.119E+03 -.228E+03 -.462E+02 -.270E+02 0.167E+02 0.953E+01 0.180E-03 0.773E-04 -.230E-03
-.314E+03 0.790E+02 -.267E+02 0.348E+03 -.812E+02 0.258E+02 -.336E+02 0.205E+01 0.121E+01 0.133E-03 0.700E-04 -.145E-03
0.119E+03 -.112E+02 -.135E+03 -.127E+03 -.805E+01 0.157E+03 0.776E+01 0.193E+02 -.225E+02 0.306E-03 0.390E-04 -.125E-03
-----------------------------------------------------------------------------------------------
0.424E+02 -.297E+02 0.147E+02 0.142E-13 -.462E-13 -.568E-13 -.424E+02 0.297E+02 -.147E+02 0.163E-02 -.127E-03 -.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.10252 9.80074 10.25391 0.536003 0.043336 -0.211802
6.77484 11.19018 8.94626 -0.244055 -0.148924 -0.169403
7.39314 12.26452 9.50392 -0.141864 -0.005424 0.108033
4.73529 7.62508 11.40098 0.122257 -0.061887 0.075141
24.44652 9.95232 9.68155 0.242011 0.119089 -0.145553
3.97995 11.64114 10.49116 0.457254 0.119758 0.029828
6.71815 11.10623 7.83420 0.019954 -0.134825 0.595424
7.70560 13.16471 8.96659 -0.058597 -0.088939 -0.251888
7.64528 12.23633 10.56868 -0.122731 0.191201 -0.064282
5.09968 6.64542 11.77977 -0.105394 0.264183 -0.293748
4.43340 8.21865 12.28511 0.055612 0.080521 -0.262433
3.85744 7.47149 10.74956 0.072307 -0.021416 0.086408
25.36658 9.36570 9.71398 -0.137133 -0.007364 0.012370
24.04377 10.25317 8.71391 -0.030023 -0.078080 0.071979
24.10800 10.45988 10.58057 -0.071507 -0.031823 0.063526
2.93239 11.34721 10.36484 -0.103977 -0.127263 -0.063893
4.03363 12.40205 11.28276 0.031776 0.042331 0.037921
4.36961 12.07685 9.55506 -0.094145 0.005182 0.058113
5.81679 8.22882 10.67333 -0.211453 -0.129976 -0.132133
7.72335 9.81171 10.19626 -0.186991 -0.108312 0.328413
4.74190 10.49693 10.87858 -0.029303 0.078631 0.127980
-----------------------------------------------------------------------------------
total drift: -0.000508 -0.009062 -0.032990
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.2884026128 eV
energy without entropy= -111.3003309373 energy(sigma->0) = -111.29237872
d Force = 0.1996310E-01[ 0.181E-01, 0.218E-01] d Energy = 0.1994454E-01 0.186E-04
d Force =-0.3256925E+01[-0.321E+01,-0.331E+01] d Ewald =-0.3256962E+01 0.371E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.019945 1 .order -0.019963 -0.021789 -0.018137
(g-gl).g = 0.132E+00 g.g = 0.133E+00 gl.gl = 0.916E-01
g(Force) = 0.133E+00 g(Stress)= 0.000E+00 ortho = 0.623E-02
gamma = 1.44144
trial = 0.15362
opt step = 0.61447 (harmonic = 0.91649) maximal distance =0.04014247
next E = -111.333456 (d E = -0.06500)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1843146E-01 (-0.2671587E+01)
number of electron 53.9999966 magnetization 2.0000012
augmentation part 2.3972857 magnetization 0.1906430
free energy = -0.111269962088E+03 energy without entropy= -0.111282739114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3470373E-01 (-0.6765328E-01)
number of electron 53.9999966 magnetization 2.0000012
augmentation part 2.3924124 magnetization 0.1889239
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6559
0.6559
free energy = -0.111304665820E+03 energy without entropy= -0.111316820804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1455636E-01 (-0.2139466E-02)
number of electron 53.9999966 magnetization 2.0000011
augmentation part 2.3949793 magnetization 0.1878991
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
0.9609 0.8005
free energy = -0.111319222181E+03 energy without entropy= -0.111331188107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2750338E-02 (-0.1467059E-02)
number of electron 53.9999966 magnetization 2.0000011
augmentation part 2.3963878 magnetization 0.1892423
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8476
1.0913 0.7257 0.7257
free energy = -0.111321972519E+03 energy without entropy= -0.111333640319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1252788E-02 (-0.9958838E-03)
number of electron 53.9999966 magnetization 2.0000011
augmentation part 2.3924808 magnetization 0.1883023
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0498
2.1943 0.8091 0.5980 0.5980
free energy = -0.111323225308E+03 energy without entropy= -0.111335143606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1004926E-02 (-0.1180079E-03)
number of electron 53.9999966 magnetization 2.0000010
augmentation part 2.3939079 magnetization 0.1882255
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0207
2.2518 0.8101 0.8101 0.6159 0.6159
free energy = -0.111324230234E+03 energy without entropy= -0.111336002887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5354880E-03 (-0.2582072E-04)
number of electron 53.9999966 magnetization 2.0000010
augmentation part 2.3948765 magnetization 0.1884865
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0343
2.3041 1.0454 1.0454 0.5778 0.5778 0.6556
free energy = -0.111324765722E+03 energy without entropy= -0.111336435016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4096646E-03 (-0.4439702E-05)
number of electron 53.9999966 magnetization 2.0000009
augmentation part 2.3944190 magnetization 0.1883630
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
2.4110 1.3676 1.3676 0.5764 0.5764 0.7319 0.6424
free energy = -0.111325175387E+03 energy without entropy= -0.111336893102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3608373E-03 (-0.1807013E-05)
number of electron 53.9999966 magnetization 2.0000009
augmentation part 2.3943831 magnetization 0.1883837
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
2.4777 1.8133 1.1954 0.5733 0.5733 0.7306 0.7306 0.6471
free energy = -0.111325536224E+03 energy without entropy= -0.111337248785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1531487E-03 (-0.4520264E-06)
number of electron 53.9999966 magnetization 2.0000009
augmentation part 2.3944482 magnetization 0.1883984
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0931
2.4925 1.8635 1.1107 0.9517 0.9517 0.5759 0.5759 0.6980 0.6182
free energy = -0.111325689373E+03 energy without entropy= -0.111337400444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 11) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1508236E-03 (-0.3045705E-06)
number of electron 53.9999966 magnetization 2.0000008
augmentation part 2.3944818 magnetization 0.1883802
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
2.5172 2.0774 1.2579 1.2579 0.7871 0.7871 0.5723 0.5723 0.6975 0.6160
free energy = -0.111325840197E+03 energy without entropy= -0.111337556757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1562499E-03 (-0.3227990E-06)
number of electron 53.9999966 magnetization 2.0000008
augmentation part 2.3944885 magnetization 0.1883810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
2.6390 2.3094 1.4131 1.4131 0.8251 0.8251 0.5739 0.5739 0.8014 0.6813
0.6184
free energy = -0.111325996446E+03 energy without entropy= -0.111337711429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1255588E-03 (-0.3296094E-06)
number of electron 53.9999966 magnetization 2.0000007
augmentation part 2.3944790 magnetization 0.1883888
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
3.2941 2.4507 1.5661 1.5661 0.5737 0.5737 0.8692 0.8692 0.8771 0.8771
0.6144 0.6765
free energy = -0.111326122005E+03 energy without entropy= -0.111337836495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 14) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9763574E-04 (-0.2964255E-06)
number of electron 53.9999966 magnetization 2.0000007
augmentation part 2.3944748 magnetization 0.1883797
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
4.3779 2.4925 1.6580 1.6580 0.9855 0.9855 0.8380 0.8380 0.5737 0.5737
0.7692 0.6175 0.6692
free energy = -0.111326219641E+03 energy without entropy= -0.111337937296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4169196E-04 (-0.1591704E-06)
number of electron 53.9999966 magnetization 2.0000006
augmentation part 2.3944794 magnetization 0.1883763
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
5.4368 2.5152 1.7817 1.7817 1.1013 1.1013 1.0027 0.8440 0.8440 0.5737
0.5737 0.7074 0.6185 0.6606
free energy = -0.111326261333E+03 energy without entropy= -0.111337979480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2626577E-04 (-0.1011985E-06)
number of electron 53.9999966 magnetization 2.0000006
augmentation part 2.3944821 magnetization 0.1883767
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
6.3221 2.5682 2.2210 1.5604 1.5604 0.8640 0.8640 0.9668 0.9668 0.5737
0.5737 0.8768 0.7134 0.6221 0.6421
free energy = -0.111326287599E+03 energy without entropy= -0.111338005555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 17) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1293066E-04 (-0.4940935E-07)
number of electron 53.9999966 magnetization 2.0000006
augmentation part 2.3944828 magnetization 0.1883771
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
6.8628 2.6597 2.3597 1.7396 1.7396 1.0706 1.0706 0.8532 0.8532 0.9688
0.5737 0.5737 0.7817 0.6876 0.6273 0.6273
free energy = -0.111326300529E+03 energy without entropy= -0.111338018492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9630435E-05 (-0.2976012E-07)
number of electron 53.9999966 magnetization 2.0000006
augmentation part 2.3944828 magnetization 0.1883771
free energy = -0.111326310160E+03 energy without entropy= -0.111338028293E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3187 2 -59.4884 3 -59.1749 4 -59.6262 5 -58.4275
6 -59.8869 7 -42.4860 8 -42.4313 9 -42.2892 10 -41.7672
11 -41.7763 12 -41.8253 13 -41.9718 14 -41.9646 15 -41.9628
16 -42.2146 17 -42.2202 18 -42.2402 19 -80.4778 20 -79.6768
21 -80.9287
E-fermi : -5.1859 XC(G=0): -0.2817 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7064 1.00000
2 -24.9107 1.00000
3 -23.3965 1.00000
4 -19.0321 1.00000
5 -17.3322 1.00000
6 -16.7463 1.00000
7 -16.7098 1.00000
8 -14.4526 1.00000
9 -13.1334 1.00000
10 -12.0678 1.00000
11 -11.6656 1.00000
12 -11.2672 1.00000
13 -11.1588 1.00000
14 -10.7259 1.00000
15 -10.4280 1.00000
16 -10.2875 1.00000
17 -10.0373 1.00000
18 -10.0333 1.00000
19 -9.4546 1.00000
20 -8.6338 1.00000
21 -8.0086 1.00000
22 -7.5532 1.00000
23 -7.4807 1.00000
24 -7.0559 1.00000
25 -6.8616 1.00000
26 -6.6221 1.00000
27 -5.3660 1.01154
28 -5.3446 0.98846
29 -1.6947 -0.00000
30 -1.2355 -0.00000
31 -0.5659 -0.00000
32 -0.4436 -0.00000
33 -0.3362 -0.00000
34 -0.2376 -0.00000
35 -0.0283 -0.00000
36 0.1184 -0.00000
37 0.2142 0.00000
38 0.2561 0.00000
39 0.2997 0.00000
40 0.3175 0.00000
41 0.3459 0.00000
42 0.4053 0.00000
43 0.4301 0.00000
44 0.4856 0.00000
45 0.5129 0.00000
46 0.5313 0.00000
47 0.5557 0.00000
48 0.5677 0.00000
49 0.6107 0.00000
50 0.6166 0.00000
51 0.6440 0.00000
52 0.6877 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6738 1.00000
2 -24.8899 1.00000
3 -22.6563 1.00000
4 -18.7751 1.00000
5 -17.3181 1.00000
6 -16.7331 1.00000
7 -15.7479 1.00000
8 -14.2571 1.00000
9 -13.0935 1.00000
10 -12.0002 1.00000
11 -11.5458 1.00000
12 -11.2340 1.00000
13 -11.1379 1.00000
14 -10.7182 1.00000
15 -10.3811 1.00000
16 -10.1228 1.00000
17 -9.7910 1.00000
18 -9.7868 1.00000
19 -9.2250 1.00000
20 -8.2389 1.00000
21 -7.7571 1.00000
22 -7.4557 1.00000
23 -7.2753 1.00000
24 -6.9081 1.00000
25 -6.7137 1.00000
26 -6.4644 1.00000
27 -4.2020 -0.00000
28 -2.6803 -0.00000
29 -1.2898 -0.00000
30 -1.0519 -0.00000
31 -0.4932 -0.00000
32 -0.3288 -0.00000
33 -0.2471 -0.00000
34 -0.1385 -0.00000
35 -0.0031 -0.00000
36 0.1473 0.00000
37 0.2315 0.00000
38 0.2778 0.00000
39 0.3234 0.00000
40 0.3616 0.00000
41 0.4046 0.00000
42 0.4555 0.00000
43 0.4704 0.00000
44 0.5175 0.00000
45 0.5381 0.00000
46 0.5508 0.00000
47 0.5818 0.00000
48 0.5953 0.00000
49 0.6211 0.00000
50 0.6392 0.00000
51 0.6415 0.00000
52 0.7082 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.001 -0.002 -0.016 -0.002 -0.004 -0.030
27.482 38.358 -0.002 -0.003 -0.022 -0.003 -0.006 -0.042
-0.001 -0.002 4.357 0.003 0.000 8.130 0.005 0.001
-0.002 -0.003 0.003 4.361 0.001 0.005 8.137 0.001
-0.016 -0.022 0.000 0.001 4.358 0.001 0.001 8.131
-0.002 -0.003 8.130 0.005 0.001 15.178 0.009 0.001
-0.004 -0.006 0.005 8.137 0.001 0.009 15.191 0.003
-0.030 -0.042 0.001 0.001 8.131 0.001 0.003 15.180
pseudopotential strength for first ion, spin component: 2
19.689 27.478 -0.002 0.001 -0.014 -0.003 0.001 -0.026
27.478 38.352 -0.002 0.001 -0.019 -0.004 0.002 -0.037
-0.002 -0.002 4.356 0.003 0.001 8.128 0.006 0.001
0.001 0.001 0.003 4.358 -0.000 0.006 8.131 -0.000
-0.014 -0.019 0.001 -0.000 4.359 0.001 -0.000 8.132
-0.003 -0.004 8.128 0.006 0.001 15.174 0.011 0.003
0.001 0.002 0.006 8.131 -0.000 0.011 15.181 -0.001
-0.026 -0.037 0.001 -0.000 8.132 0.003 -0.001 15.182
total augmentation occupancy for first ion, spin component: 1
11.152 -5.794 -0.665 1.049 0.629 0.277 -0.425 -0.279
-5.794 3.227 0.462 -0.686 -0.313 -0.181 0.261 0.151
-0.665 0.462 5.371 -0.664 -0.317 -1.712 0.210 0.117
1.049 -0.686 -0.664 2.906 -1.181 0.213 -0.779 0.462
0.629 -0.313 -0.317 -1.181 7.110 0.118 0.462 -2.368
0.277 -0.181 -1.712 0.213 0.118 0.570 -0.069 -0.044
-0.425 0.261 0.210 -0.779 0.462 -0.069 0.223 -0.174
-0.279 0.151 0.117 0.462 -2.368 -0.044 -0.174 0.826
total augmentation occupancy for first ion, spin component: 2
0.081 -0.057 0.015 -0.024 0.016 -0.008 0.013 -0.009
-0.057 0.046 -0.006 -0.010 -0.030 0.005 -0.006 0.009
0.015 -0.006 0.009 -0.022 -0.003 -0.006 0.004 -0.002
-0.024 -0.010 -0.022 0.058 0.012 0.005 -0.010 0.002
0.016 -0.030 -0.003 0.012 0.026 -0.001 0.002 -0.018
-0.008 0.005 -0.006 0.005 -0.001 0.003 -0.002 0.001
0.013 -0.006 0.004 -0.010 0.002 -0.002 0.003 -0.002
-0.009 0.009 -0.002 0.002 -0.018 0.001 -0.002 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1113.78694 1999.64229 553.61297 96.04780 -543.31367 -425.10766
Hartree 1711.39027 2525.41314 1345.69777 85.59947 -420.85302 -333.99674
E(xc) -214.38840 -213.86176 -213.96007 0.01187 -0.23009 -0.09172
Local -3393.91688 -5089.26409 -2463.94680 -187.36293 953.38060 756.84557
n-local -84.68840 -88.05460 -96.22326 -1.88388 -5.16579 -2.57484
augment 14.05651 14.16563 15.24334 0.63451 1.49379 0.41546
Kinetic 848.33984 846.90583 854.25984 6.35839 15.61747 5.00809
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4759770 -4.1094030 -4.3720690 -0.5947558 0.9292939 0.4981650
in kB -0.5976091 -0.5486660 -0.5837358 -0.0794087 0.1240745 0.0665124
external PRESSURE = -0.5766703 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.281E+01 0.628E+01 0.479E+02 0.904E+01 -.619E+01 -.468E+02 -.614E+01 -.194E+00 -.116E+01 -.148E-04 0.255E-04 0.452E-04
-.124E+00 -.162E+02 0.165E+03 -.354E+01 0.153E+02 -.164E+03 0.356E+01 0.112E+01 -.288E+00 -.199E-04 0.174E-04 0.519E-04
-.105E+03 -.181E+03 0.131E+02 0.106E+03 0.181E+03 -.126E+02 -.117E+01 -.515E+00 -.813E+00 -.110E-04 0.779E-05 0.462E-04
0.120E+03 0.155E+03 -.948E+02 -.125E+03 -.158E+03 0.983E+02 0.490E+01 0.282E+01 -.347E+01 0.461E-04 0.786E-04 -.422E-04
0.215E+02 0.751E+01 0.381E-01 -.219E+02 -.800E+01 0.315E-01 0.545E+00 0.654E+00 -.874E-01 -.647E-04 -.423E-04 -.439E-05
0.157E+03 -.157E+03 0.174E+02 -.161E+03 0.162E+03 -.195E+02 0.384E+01 -.566E+01 0.213E+01 0.760E-04 -.144E-04 0.392E-04
-.284E+01 -.818E+00 0.834E+02 0.270E+01 0.226E+00 -.885E+02 0.142E+00 0.398E+00 0.546E+01 0.797E-05 -.158E-05 -.118E-04
-.314E+02 -.657E+02 0.328E+02 0.331E+02 0.702E+02 -.358E+02 -.179E+01 -.457E+01 0.283E+01 0.114E-04 0.231E-05 -.493E-05
-.351E+02 -.350E+02 -.583E+02 0.364E+02 0.350E+02 0.643E+02 -.135E+01 0.250E+00 -.578E+01 -.511E-05 -.878E-05 0.652E-06
-.815E+01 0.757E+02 -.330E+02 0.989E+01 -.803E+02 0.346E+02 -.180E+01 0.482E+01 -.189E+01 0.173E-04 0.837E-05 -.157E-04
0.330E+02 -.438E+01 -.708E+02 -.344E+02 0.733E+01 0.750E+02 0.149E+01 -.291E+01 -.444E+01 0.165E-04 0.288E-04 -.227E-04
0.672E+02 0.355E+02 0.267E+02 -.714E+02 -.363E+02 -.296E+02 0.438E+01 0.843E+00 0.314E+01 0.209E-04 0.197E-04 -.108E-04
-.360E+02 0.281E+02 -.134E+01 0.406E+02 -.312E+02 0.153E+01 -.474E+01 0.315E+01 -.190E+00 -.242E-04 -.175E-04 -.772E-06
0.227E+02 -.127E+02 0.444E+02 -.248E+02 0.141E+02 -.494E+02 0.219E+01 -.149E+01 0.505E+01 -.169E-04 -.102E-04 -.744E-05
0.200E+02 -.223E+02 -.413E+02 -.218E+02 0.247E+02 0.460E+02 0.185E+01 -.258E+01 -.473E+01 -.181E-04 -.825E-05 0.717E-05
0.835E+02 -.245E+01 0.974E+01 -.890E+02 0.792E+00 -.104E+02 0.545E+01 0.151E+01 0.657E+00 0.833E-04 0.141E-05 0.131E-04
0.199E+02 -.666E+02 -.480E+02 -.197E+02 0.709E+02 0.523E+02 -.140E+00 -.409E+01 -.407E+01 0.279E-04 -.519E-04 -.404E-04
0.111E+02 -.501E+02 0.574E+02 -.908E+01 0.525E+02 -.625E+02 -.197E+01 -.228E+01 0.488E+01 0.662E-05 -.201E-04 0.457E-04
-.881E+02 0.211E+03 0.427E+02 0.115E+03 -.227E+03 -.532E+02 -.270E+02 0.164E+02 0.103E+02 0.860E-04 0.103E-03 -.634E-04
-.317E+03 0.780E+02 -.330E+02 0.351E+03 -.804E+02 0.329E+02 -.339E+02 0.220E+01 0.497E+00 0.105E-04 -.237E-04 0.102E-03
0.115E+03 -.114E+02 -.144E+03 -.122E+03 -.759E+01 0.168E+03 0.691E+01 0.188E+02 -.237E+02 -.923E-04 0.185E-03 0.308E-04
-----------------------------------------------------------------------------------------------
0.447E+02 -.287E+02 0.157E+02 0.000E+00 0.728E-13 0.000E+00 -.447E+02 0.287E+02 -.157E+02 0.144E-03 0.280E-03 0.157E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09522 9.81824 10.25217 0.089937 -0.108567 -0.044154
6.76499 11.17346 8.94881 -0.106220 0.218372 0.091584
7.38947 12.25707 9.50413 -0.335665 -0.218760 -0.383323
4.74468 7.62079 11.38888 -0.077466 -0.060244 0.022429
24.45711 9.96355 9.67838 0.130722 0.167293 -0.015953
3.98458 11.65130 10.50000 0.103799 -0.004703 0.042691
6.73265 11.09065 7.84491 0.003632 -0.195190 0.325562
7.72965 13.13716 8.94736 -0.073554 -0.125882 -0.180182
7.61853 12.23538 10.56334 -0.039756 0.240069 0.264354
5.11218 6.64023 11.76432 -0.053890 0.295585 -0.299716
4.45057 8.21399 12.27893 0.042490 0.031745 -0.327814
3.85425 7.45252 10.74595 0.233788 0.057803 0.197001
25.36597 9.35942 9.71466 -0.144785 0.022274 0.003732
24.03911 10.24974 8.71117 0.011283 -0.082404 0.120932
24.10301 10.45796 10.58551 0.006066 -0.110263 -0.104862
2.93775 11.34989 10.37078 -0.081399 -0.145276 -0.054915
4.01664 12.42193 11.27218 0.077584 0.218666 0.241206
4.36148 12.07758 9.56527 0.057443 0.102463 -0.197873
5.81223 8.23430 10.64921 -0.265566 -0.046040 -0.159916
7.70664 9.82767 10.22633 0.252110 -0.124175 0.332686
4.75111 10.52630 10.90869 0.169446 -0.132766 0.126533
-----------------------------------------------------------------------------------
total drift: 0.002995 0.001413 -0.037960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3263101598 eV
energy without entropy= -111.3380282932 energy(sigma->0) = -111.33021620
d Force = 0.3794458E-01[ 0.215E-01, 0.544E-01] d Energy = 0.3790755E-01 0.370E-04
d Force =-0.9145845E+01[-0.868E+01,-0.962E+01] d Ewald =-0.9146708E+01 0.863E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.2847880E+00 (-0.1064204E+02)
number of electron 53.9999978 magnetization 2.0000005
augmentation part 2.3972396 magnetization 0.1892471
free energy = -0.111041512575E+03 energy without entropy= -0.111052106990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2353303E+00 (-0.2896769E+00)
number of electron 53.9999978 magnetization 2.0000005
augmentation part 2.4107429 magnetization 0.1921900
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7699
0.7699
free energy = -0.111276842893E+03 energy without entropy= -0.111289428271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1222747E-01 (-0.7517008E-02)
number of electron 53.9999978 magnetization 2.0000004
augmentation part 2.3993322 magnetization 0.1919083
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
0.8751 0.8751
free energy = -0.111289070367E+03 energy without entropy= -0.111300687255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1277534E-03 (-0.2813234E-02)
number of electron 53.9999978 magnetization 2.0000003
augmentation part 2.3987765 magnetization 0.1900305
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
1.8300 0.8813 0.6486
free energy = -0.111288942613E+03 energy without entropy= -0.111300573973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7451865E-02 (-0.8101352E-03)
number of electron 53.9999978 magnetization 2.0000003
augmentation part 2.3978558 magnetization 0.1903172
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
2.1675 0.8020 0.8020 0.7248
free energy = -0.111296394478E+03 energy without entropy= -0.111308069011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2739834E-02 (-0.4558515E-03)
number of electron 53.9999978 magnetization 2.0000002
augmentation part 2.3957988 magnetization 0.1899206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
2.2220 0.8749 0.8749 0.5928 0.5928
free energy = -0.111299134312E+03 energy without entropy= -0.111310760000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1068851E-02 (-0.7410373E-04)
number of electron 53.9999978 magnetization 2.0000002
augmentation part 2.3973678 magnetization 0.1902446
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
2.3248 1.0974 1.0974 0.6556 0.5995 0.5995
free energy = -0.111300203163E+03 energy without entropy= -0.111311800974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1104431E-02 (-0.1594624E-04)
number of electron 53.9999978 magnetization 2.0000002
augmentation part 2.3979635 magnetization 0.1904593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.4234 1.2868 1.2868 0.6358 0.6358 0.7421 0.6372
free energy = -0.111301307593E+03 energy without entropy= -0.111312919983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8823016E-03 (-0.5568142E-05)
number of electron 53.9999978 magnetization 2.0000001
augmentation part 2.3974263 magnetization 0.1902239
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0522
2.4305 1.3270 1.3270 0.8100 0.8100 0.6423 0.5353 0.5353
free energy = -0.111302189895E+03 energy without entropy= -0.111313785749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4479843E-03 (-0.2717673E-05)
number of electron 53.9999978 magnetization 2.0000001
augmentation part 2.3977072 magnetization 0.1903239
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
2.5329 1.8655 1.0510 0.9452 0.9452 0.6930 0.6339 0.5675 0.5675
free energy = -0.111302637879E+03 energy without entropy= -0.111314239050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 11) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4320024E-03 (-0.1159425E-05)
number of electron 53.9999978 magnetization 2.0000000
augmentation part 2.3977738 magnetization 0.1903497
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
2.5685 2.0324 1.1395 1.1395 0.9138 0.9138 0.5687 0.5687 0.6889 0.6190
free energy = -0.111303069882E+03 energy without entropy= -0.111314671923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4946377E-03 (-0.1342017E-05)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.3977614 magnetization 0.1903086
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
2.7418 2.4182 1.3796 1.3796 0.8568 0.8568 0.5674 0.5674 0.7156 0.7156
0.6158
free energy = -0.111303564520E+03 energy without entropy= -0.111315163785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3821667E-03 (-0.1209624E-05)
number of electron 53.9999978 magnetization 1.9999999
augmentation part 2.3977655 magnetization 0.1902904
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
3.5637 2.5023 1.5271 1.5271 0.8832 0.8832 0.8621 0.8621 0.5698 0.5698
0.6176 0.6634
free energy = -0.111303946686E+03 energy without entropy= -0.111315545579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 14) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2439557E-03 (-0.1248923E-05)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3977482 magnetization 0.1902979
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
4.9106 2.5231 1.6987 1.6987 1.0914 0.8579 0.8579 0.8968 0.5699 0.5699
0.7287 0.6316 0.6316
free energy = -0.111304190642E+03 energy without entropy= -0.111315789690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1042137E-03 (-0.2955150E-06)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3977435 magnetization 0.1902959
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
5.5579 2.5188 1.8180 1.8180 1.0651 0.9185 0.9185 0.8621 0.8621 0.5704
0.5704 0.6989 0.6470 0.6200
free energy = -0.111304294856E+03 energy without entropy= -0.111315893587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4808754E-04 (-0.1228776E-06)
number of electron 53.9999978 magnetization 1.9999998
augmentation part 2.3977602 magnetization 0.1902947
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
6.1331 2.4925 2.2092 1.5370 1.5370 1.0236 1.0236 0.8591 0.8591 0.5701
0.5701 0.8440 0.6706 0.6234 0.6234
free energy = -0.111304342943E+03 energy without entropy= -0.111315941712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4341389E-04 (-0.1095790E-06)
number of electron 53.9999978 magnetization 1.9999997
augmentation part 2.3977607 magnetization 0.1902920
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
6.6609 2.6702 2.3937 1.7531 1.7531 1.0291 1.0291 1.0194 0.8478 0.8478
0.5702 0.5702 0.7592 0.6739 0.6180 0.6180
free energy = -0.111304386357E+03 energy without entropy= -0.111315985035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2471409E-04 (-0.7196316E-07)
number of electron 53.9999978 magnetization 1.9999997
augmentation part 2.3977572 magnetization 0.1902922
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
7.0220 3.0940 2.4392 1.7470 1.7470 1.2576 1.2576 0.8523 0.8523 0.9482
0.9482 0.5702 0.5702 0.7330 0.6640 0.6193 0.6193
free energy = -0.111304411071E+03 energy without entropy= -0.111316009743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1482417E-04 (-0.3943569E-07)
number of electron 53.9999978 magnetization 1.9999997
augmentation part 2.3977559 magnetization 0.1902936
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
7.4147 3.6894 2.4627 2.1069 1.5860 1.5860 1.1140 1.1140 1.0431 0.8501
0.8501 0.5702 0.5702 0.8408 0.7266 0.6559 0.6197 0.6197
free energy = -0.111304425895E+03 energy without entropy= -0.111316024608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9991197E-05 (-0.2642350E-07)
number of electron 53.9999978 magnetization 1.9999997
augmentation part 2.3977559 magnetization 0.1902936
free energy = -0.111304435886E+03 energy without entropy= -0.111316034637E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2043 2 -59.4731 3 -59.2164 4 -59.6000 5 -58.5724
6 -59.7560 7 -42.6070 8 -42.3858 9 -42.4776 10 -41.7103
11 -41.6846 12 -41.6472 13 -42.0709 14 -42.0454 15 -41.9713
16 -42.0487 17 -42.2310 18 -42.3184 19 -80.3969 20 -79.6689
21 -80.8195
E-fermi : -5.2697 XC(G=0): -0.2820 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6455 1.00000
2 -24.8425 1.00000
3 -23.4939 1.00000
4 -19.0288 1.00000
5 -17.2513 1.00000
6 -16.7655 1.00000
7 -16.6433 1.00000
8 -14.5580 1.00000
9 -13.1151 1.00000
10 -12.0731 1.00000
11 -11.6795 1.00000
12 -11.2229 1.00000
13 -11.0594 1.00000
14 -10.6140 1.00000
15 -10.3532 1.00000
16 -10.2280 1.00000
17 -10.1466 1.00000
18 -10.0812 1.00000
19 -9.5343 1.00000
20 -8.6854 1.00000
21 -7.9931 1.00000
22 -7.5297 1.00000
23 -7.3749 1.00000
24 -7.0273 1.00000
25 -6.8124 1.00000
26 -6.5053 1.00000
27 -5.4397 1.00180
28 -5.4364 0.99820
29 -1.7699 -0.00000
30 -1.1370 -0.00000
31 -0.5325 -0.00000
32 -0.4407 -0.00000
33 -0.2583 -0.00000
34 -0.2163 -0.00000
35 0.0049 -0.00000
36 0.1256 0.00000
37 0.2283 0.00000
38 0.2683 0.00000
39 0.3008 0.00000
40 0.3074 0.00000
41 0.3400 0.00000
42 0.4050 0.00000
43 0.4470 0.00000
44 0.4883 0.00000
45 0.5140 0.00000
46 0.5302 0.00000
47 0.5651 0.00000
48 0.5690 0.00000
49 0.6142 0.00000
50 0.6324 0.00000
51 0.6421 0.00000
52 0.7104 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6157 1.00000
2 -24.8147 1.00000
3 -22.7557 1.00000
4 -18.7499 1.00000
5 -17.2388 1.00000
6 -16.6283 1.00000
7 -15.8036 1.00000
8 -14.3616 1.00000
9 -13.0733 1.00000
10 -11.9819 1.00000
11 -11.5745 1.00000
12 -11.1958 1.00000
13 -11.0381 1.00000
14 -10.6004 1.00000
15 -10.3150 1.00000
16 -10.0781 1.00000
17 -9.9056 1.00000
18 -9.8411 1.00000
19 -9.3061 1.00000
20 -8.2364 1.00000
21 -7.7723 1.00000
22 -7.3526 1.00000
23 -7.2162 1.00000
24 -6.8664 1.00000
25 -6.6886 1.00000
26 -6.3832 1.00000
27 -4.2405 -0.00000
28 -2.7735 -0.00000
29 -1.3193 -0.00000
30 -0.9774 -0.00000
31 -0.4482 -0.00000
32 -0.2583 -0.00000
33 -0.2252 -0.00000
34 -0.1382 -0.00000
35 0.0313 -0.00000
36 0.1536 0.00000
37 0.2429 0.00000
38 0.2899 0.00000
39 0.3240 0.00000
40 0.3615 0.00000
41 0.4070 0.00000
42 0.4642 0.00000
43 0.4750 0.00000
44 0.5296 0.00000
45 0.5392 0.00000
46 0.5530 0.00000
47 0.5790 0.00000
48 0.6010 0.00000
49 0.6270 0.00000
50 0.6460 0.00000
51 0.6622 0.00000
52 0.7258 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.683 27.469 -0.002 -0.003 -0.016 -0.004 -0.005 -0.030
27.469 38.340 -0.003 -0.004 -0.022 -0.006 -0.007 -0.041
-0.002 -0.003 4.357 0.002 0.001 8.129 0.005 0.001
-0.003 -0.004 0.002 4.361 0.001 0.005 8.136 0.001
-0.016 -0.022 0.001 0.001 4.359 0.001 0.001 8.132
-0.004 -0.006 8.129 0.005 0.001 15.176 0.008 0.002
-0.005 -0.007 0.005 8.136 0.001 0.008 15.189 0.002
-0.030 -0.041 0.001 0.001 8.132 0.002 0.002 15.182
pseudopotential strength for first ion, spin component: 2
19.680 27.465 -0.002 0.000 -0.014 -0.005 0.000 -0.026
27.465 38.334 -0.003 0.000 -0.019 -0.007 0.000 -0.036
-0.002 -0.003 4.356 0.003 0.001 8.127 0.006 0.002
0.000 0.000 0.003 4.358 -0.000 0.006 8.131 -0.000
-0.014 -0.019 0.001 -0.000 4.359 0.002 -0.000 8.133
-0.005 -0.007 8.127 0.006 0.002 15.173 0.011 0.003
0.000 0.000 0.006 8.131 -0.000 0.011 15.179 -0.001
-0.026 -0.036 0.002 -0.000 8.133 0.003 -0.001 15.183
total augmentation occupancy for first ion, spin component: 1
11.389 -5.925 -0.475 0.974 1.138 0.205 -0.402 -0.482
-5.925 3.293 0.359 -0.649 -0.625 -0.142 0.252 0.272
-0.475 0.359 5.384 -0.626 -0.271 -1.716 0.190 0.097
0.974 -0.649 -0.626 3.091 -1.084 0.193 -0.840 0.427
1.138 -0.625 -0.271 -1.084 7.229 0.099 0.427 -2.415
0.205 -0.142 -1.716 0.193 0.099 0.570 -0.060 -0.036
-0.402 0.252 0.190 -0.840 0.427 -0.060 0.243 -0.160
-0.482 0.272 0.097 0.427 -2.415 -0.036 -0.160 0.845
total augmentation occupancy for first ion, spin component: 2
0.074 -0.052 0.013 -0.022 0.018 -0.007 0.012 -0.010
-0.052 0.041 -0.006 -0.011 -0.031 0.004 -0.005 0.010
0.013 -0.006 0.006 -0.017 -0.001 -0.005 0.003 -0.002
-0.022 -0.011 -0.017 0.056 0.012 0.004 -0.010 0.001
0.018 -0.031 -0.001 0.012 0.028 -0.002 0.001 -0.018
-0.007 0.004 -0.005 0.004 -0.002 0.002 -0.001 0.001
0.012 -0.005 0.003 -0.010 0.001 -0.001 0.003 -0.001
-0.010 0.010 -0.002 0.001 -0.018 0.001 -0.001 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1098.91983 1998.85429 584.72193 100.80614 -527.51316 -420.86355
Hartree 1703.45721 2529.75369 1365.67989 89.08090 -404.76732 -329.65048
E(xc) -214.57768 -214.03331 -214.09235 0.02091 -0.22071 -0.11619
Local -3372.33744 -5093.67801 -2513.21936 -196.03367 920.25515 747.57324
n-local -84.74954 -88.15328 -95.94650 -1.81471 -5.37886 -2.27292
augment 14.18645 14.18114 15.13227 0.63780 1.57005 0.39854
Kinetic 850.59327 847.42992 853.82457 6.49370 16.54929 5.40824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5637438 -4.7014032 -2.9553879 -0.8089218 0.4944379 0.4768894
in kB -0.4758125 -0.6277068 -0.3945880 -0.1080030 0.0660148 0.0636718
external PRESSURE = -0.4993691 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.924E+01 0.106E+02 0.493E+02 -.200E+01 -.967E+01 -.484E+02 -.808E+01 -.138E+01 -.574E+00 -.151E-03 -.228E-04 0.282E-04
-.493E+00 -.172E+02 0.168E+03 -.332E+01 0.166E+02 -.168E+03 0.396E+01 0.151E+01 -.177E+00 -.598E-04 -.519E-04 -.534E-04
-.105E+03 -.182E+03 0.189E+02 0.106E+03 0.183E+03 -.189E+02 -.110E+01 -.810E+00 -.142E+01 0.948E-05 0.312E-04 -.112E-04
0.118E+03 0.155E+03 -.939E+02 -.123E+03 -.158E+03 0.975E+02 0.457E+01 0.279E+01 -.364E+01 0.246E-04 0.341E-04 -.209E-04
0.187E+02 0.319E+01 0.322E+00 -.189E+02 -.331E+01 -.179E+00 0.166E+00 0.372E+00 0.845E-01 -.866E-04 -.582E-04 0.412E-05
0.159E+03 -.155E+03 0.201E+02 -.163E+03 0.160E+03 -.222E+02 0.351E+01 -.556E+01 0.229E+01 0.100E-03 -.161E-03 0.389E-04
-.520E+01 -.249E+00 0.847E+02 0.529E+01 -.459E+00 -.906E+02 -.100E+00 0.388E+00 0.572E+01 0.230E-05 -.947E-05 -.247E-04
-.341E+02 -.632E+02 0.348E+02 0.360E+02 0.672E+02 -.377E+02 -.202E+01 -.425E+01 0.297E+01 0.135E-04 0.156E-04 -.179E-04
-.337E+02 -.369E+02 -.590E+02 0.349E+02 0.371E+02 0.661E+02 -.117E+01 0.212E+00 -.618E+01 0.117E-05 0.394E-05 0.157E-04
-.884E+01 0.756E+02 -.323E+02 0.107E+02 -.800E+02 0.338E+02 -.179E+01 0.481E+01 -.185E+01 0.446E-05 0.115E-04 -.965E-05
0.317E+02 -.361E+01 -.708E+02 -.330E+02 0.641E+01 0.747E+02 0.137E+01 -.286E+01 -.442E+01 0.521E-05 0.365E-05 -.198E-04
0.665E+02 0.362E+02 0.251E+02 -.702E+02 -.369E+02 -.276E+02 0.425E+01 0.952E+00 0.289E+01 0.171E-04 0.110E-04 0.622E-05
-.349E+02 0.294E+02 -.165E+01 0.393E+02 -.326E+02 0.186E+01 -.460E+01 0.332E+01 -.232E+00 -.449E-04 -.198E-05 -.192E-06
0.237E+02 -.115E+02 0.440E+02 -.259E+02 0.127E+02 -.488E+02 0.232E+01 -.133E+01 0.498E+01 -.726E-05 -.180E-04 0.188E-04
0.208E+02 -.207E+02 -.411E+02 -.226E+02 0.228E+02 0.452E+02 0.193E+01 -.234E+01 -.461E+01 -.943E-05 -.218E-04 -.168E-04
0.836E+02 -.133E+01 0.102E+02 -.890E+02 -.409E+00 -.109E+02 0.535E+01 0.155E+01 0.676E+00 0.191E-04 -.214E-04 0.523E-05
0.224E+02 -.686E+02 -.463E+02 -.223E+02 0.735E+02 0.510E+02 0.118E+00 -.440E+01 -.404E+01 0.142E-04 -.145E-04 0.243E-05
0.120E+02 -.498E+02 0.592E+02 -.967E+01 0.524E+02 -.652E+02 -.192E+01 -.234E+01 0.519E+01 0.123E-04 -.131E-04 -.903E-06
-.805E+02 0.210E+03 0.547E+02 0.107E+03 -.225E+03 -.667E+02 -.269E+02 0.156E+02 0.118E+02 -.278E-04 -.355E-04 0.710E-04
-.321E+03 0.759E+02 -.461E+02 0.357E+03 -.786E+02 0.474E+02 -.342E+02 0.252E+01 -.956E+00 -.620E-04 -.101E-03 -.767E-04
0.108E+03 -.119E+02 -.161E+03 -.113E+03 -.639E+01 0.187E+03 0.512E+01 0.178E+02 -.263E+02 -.302E-04 -.172E-03 -.631E-04
-----------------------------------------------------------------------------------------------
0.492E+02 -.266E+02 0.178E+02 0.853E-13 -.639E-13 0.568E-13 -.492E+02 0.266E+02 -.178E+02 -.256E-03 -.593E-03 -.125E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08064 9.85325 10.24869 -0.837001 -0.481905 0.352491
6.74529 11.14000 8.95390 0.145339 0.964203 0.496433
7.38212 12.24217 9.50456 -0.632483 -0.546550 -1.438282
4.76347 7.61220 11.36468 -0.453756 -0.061661 -0.075823
24.47830 9.98602 9.67203 -0.100784 0.252300 0.227810
3.99384 11.67163 10.51769 -0.589395 -0.266749 0.132726
6.76164 11.05949 7.86632 -0.007335 -0.319897 -0.204992
7.77777 13.08207 8.90891 -0.146799 -0.288764 0.046017
7.56502 12.23348 10.55267 0.099694 0.364394 0.940625
5.13718 6.62985 11.73344 0.047663 0.361870 -0.319075
4.48490 8.20467 12.26655 0.017244 -0.064842 -0.464746
3.84788 7.41459 10.73873 0.562278 0.229456 0.402137
25.36474 9.34686 9.71602 -0.185767 0.099819 -0.017462
24.02978 10.24289 8.70568 0.107523 -0.094530 0.241042
24.09301 10.45410 10.59541 0.177245 -0.255475 -0.456201
2.94847 11.35524 10.38266 -0.035808 -0.183761 -0.034576
3.98266 12.46168 11.25102 0.146561 0.552574 0.599997
4.34522 12.07904 9.58570 0.364954 0.295643 -0.747441
5.80311 8.24526 10.60095 -0.384530 0.117559 -0.187708
7.67322 9.85958 10.28647 1.114197 -0.140293 0.397938
4.76954 10.58506 10.96890 0.590959 -0.533390 0.109088
-----------------------------------------------------------------------------------
total drift: 0.012597 -0.011032 0.005876
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3044358865 eV
energy without entropy= -111.3160346369 energy(sigma->0) = -111.30830214
d Force =-0.2231271E-01[-0.876E-01, 0.430E-01] d Energy =-0.2187427E-01-0.438E-03
d Force =-0.1544931E+02[-0.135E+02,-0.174E+02] d Ewald =-0.1545365E+02 0.434E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8009965E-01 (-0.4806236E+01)
number of electron 53.9999975 magnetization 1.9999997
augmentation part 2.3926236 magnetization 0.1872233
free energy = -0.111224326245E+03 energy without entropy= -0.111236506923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9377349E-01 (-0.1256725E+00)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.4087934 magnetization 0.1883627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
0.7479
free energy = -0.111318099730E+03 energy without entropy= -0.111329718739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7715901E-02 (-0.3233784E-02)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3983681 magnetization 0.1887834
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
1.1530 0.7624
free energy = -0.111325815631E+03 energy without entropy= -0.111337566970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.9355618E-04 (-0.1328432E-02)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3943756 magnetization 0.1890830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1610
1.9336 0.8717 0.6777
free energy = -0.111325722075E+03 energy without entropy= -0.111337434798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3367862E-02 (-0.5473460E-03)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3972657 magnetization 0.1897830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
2.1644 0.8300 0.6105 0.6105
free energy = -0.111329089937E+03 energy without entropy= -0.111340699397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3576174E-03 (-0.2498847E-03)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3953341 magnetization 0.1891875
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
2.2378 0.8321 0.8321 0.6584 0.4543
free energy = -0.111329447554E+03 energy without entropy= -0.111341130867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1176896E-02 (-0.2526001E-04)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3953679 magnetization 0.1888587
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
2.3410 1.1177 1.1177 0.6009 0.6009 0.6840
free energy = -0.111330624450E+03 energy without entropy= -0.111342325604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9789164E-03 (-0.1676800E-04)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3961302 magnetization 0.1891079
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
2.3794 1.2198 1.2198 0.6801 0.6801 0.5412 0.5412
free energy = -0.111331603367E+03 energy without entropy= -0.111343219664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3624356E-03 (-0.3114857E-05)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3958718 magnetization 0.1890419
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0811
2.4072 1.6879 0.9622 0.9101 0.9101 0.6355 0.5679 0.5679
free energy = -0.111331965802E+03 energy without entropy= -0.111343606963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3842025E-03 (-0.1612145E-05)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3959641 magnetization 0.1890081
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0789
2.5034 1.8116 1.0571 0.9395 0.9395 0.5665 0.5665 0.7070 0.6187
free energy = -0.111332350005E+03 energy without entropy= -0.111343996418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2261828E-03 (-0.5476304E-06)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3959975 magnetization 0.1890139
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1039
2.4956 1.9626 1.2042 1.2042 0.8709 0.8709 0.5651 0.5651 0.6879 0.6130
free energy = -0.111332576188E+03 energy without entropy= -0.111344220466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3036831E-03 (-0.7528188E-06)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3959732 magnetization 0.1890318
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
2.8257 2.5229 1.4427 1.4427 0.8951 0.8951 0.5672 0.5672 0.8334 0.6164
0.6801
free energy = -0.111332879871E+03 energy without entropy= -0.111344521914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2971249E-03 (-0.1388400E-05)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3959484 magnetization 0.1890460
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
3.7705 2.4901 1.5999 1.5999 0.9874 0.8993 0.8993 0.5666 0.5666 0.7304
0.6640 0.6203
free energy = -0.111333176996E+03 energy without entropy= -0.111344817108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1209666E-03 (-0.4060320E-06)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3959576 magnetization 0.1890486
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
5.0079 2.5066 1.7433 1.7433 1.1650 0.9013 0.9013 0.5669 0.5669 0.8545
0.7267 0.6274 0.6439
free energy = -0.111333297962E+03 energy without entropy= -0.111344937103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7739200E-04 (-0.2716910E-06)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3959571 magnetization 0.1890437
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
5.6515 2.5451 2.0268 1.4730 1.4730 0.9076 0.9076 0.5668 0.5668 0.8965
0.8419 0.7229 0.6328 0.6328
free energy = -0.111333375354E+03 energy without entropy= -0.111345015214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3348208E-04 (-0.9168448E-07)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3959537 magnetization 0.1890440
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
6.2342 2.6180 2.2768 1.6760 1.6760 1.0100 1.0100 0.9115 0.9115 0.5669
0.5669 0.7169 0.6650 0.6273 0.6273
free energy = -0.111333408836E+03 energy without entropy= -0.111345048410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2633533E-04 (-0.7478680E-07)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3959525 magnetization 0.1890465
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
6.9033 2.8996 2.4588 1.6993 1.6993 1.1100 1.1100 0.9150 0.9150 0.5669
0.5669 0.7802 0.7802 0.6681 0.6270 0.6270
free energy = -0.111333435172E+03 energy without entropy= -0.111345074318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1427100E-04 (-0.4552694E-07)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3959536 magnetization 0.1890461
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
7.3844 3.3219 2.5021 1.8912 1.4648 1.4648 0.9221 0.9221 1.0504 1.0504
0.5669 0.5669 0.7546 0.7546 0.6271 0.6271 0.6594
free energy = -0.111333449443E+03 energy without entropy= -0.111345088700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6524567E-05 (-0.1781349E-07)
number of electron 53.9999974 magnetization 1.9999997
augmentation part 2.3959536 magnetization 0.1890461
free energy = -0.111333455967E+03 energy without entropy= -0.111345095369E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2786 2 -59.4806 3 -59.1855 4 -59.6162 5 -58.4765
6 -59.8422 7 -42.5232 8 -42.4180 9 -42.3489 10 -41.7475
11 -41.7450 12 -41.7660 13 -42.0076 14 -41.9943 15 -41.9682
16 -42.1592 17 -42.2252 18 -42.2635 19 -80.4500 20 -79.6734
21 -80.8924
E-fermi : -5.2136 XC(G=0): -0.2819 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6867 1.00000
2 -24.8887 1.00000
3 -23.4297 1.00000
4 -19.0287 1.00000
5 -17.3058 1.00000
6 -16.7305 1.00000
7 -16.7119 1.00000
8 -14.4868 1.00000
9 -13.1265 1.00000
10 -12.0674 1.00000
11 -11.6713 1.00000
12 -11.2528 1.00000
13 -11.1272 1.00000
14 -10.6889 1.00000
15 -10.4043 1.00000
16 -10.2684 1.00000
17 -10.0768 1.00000
18 -10.0527 1.00000
19 -9.4788 1.00000
20 -8.6509 1.00000
21 -8.0024 1.00000
22 -7.5351 1.00000
23 -7.4529 1.00000
24 -7.0410 1.00000
25 -6.8493 1.00000
26 -6.5825 1.00000
27 -5.3887 1.00691
28 -5.3760 0.99309
29 -1.7128 -0.00000
30 -1.2042 -0.00000
31 -0.5559 -0.00000
32 -0.4372 -0.00000
33 -0.3155 -0.00000
34 -0.2328 -0.00000
35 -0.0231 -0.00000
36 0.1238 0.00000
37 0.2251 0.00000
38 0.2650 0.00000
39 0.2976 0.00000
40 0.3245 0.00000
41 0.3520 0.00000
42 0.4157 0.00000
43 0.4393 0.00000
44 0.4896 0.00000
45 0.5156 0.00000
46 0.5401 0.00000
47 0.5456 0.00000
48 0.5654 0.00000
49 0.6101 0.00000
50 0.6140 0.00000
51 0.6490 0.00000
52 0.6977 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6548 1.00000
2 -24.8660 1.00000
3 -22.6895 1.00000
4 -18.7645 1.00000
5 -17.2923 1.00000
6 -16.6981 1.00000
7 -15.7683 1.00000
8 -14.2912 1.00000
9 -13.0860 1.00000
10 -11.9928 1.00000
11 -11.5552 1.00000
12 -11.2220 1.00000
13 -11.1060 1.00000
14 -10.6794 1.00000
15 -10.3597 1.00000
16 -10.1090 1.00000
17 -9.8324 1.00000
18 -9.8085 1.00000
19 -9.2490 1.00000
20 -8.2372 1.00000
21 -7.7611 1.00000
22 -7.4210 1.00000
23 -7.2538 1.00000
24 -6.8899 1.00000
25 -6.7064 1.00000
26 -6.4387 1.00000
27 -4.2153 -0.00000
28 -2.7118 -0.00000
29 -1.2922 -0.00000
30 -1.0281 -0.00000
31 -0.4831 -0.00000
32 -0.3028 -0.00000
33 -0.2406 -0.00000
34 -0.1379 -0.00000
35 0.0110 -0.00000
36 0.1392 0.00000
37 0.2408 0.00000
38 0.2812 0.00000
39 0.3135 0.00000
40 0.3681 0.00000
41 0.4037 0.00000
42 0.4585 0.00000
43 0.4675 0.00000
44 0.5111 0.00000
45 0.5250 0.00000
46 0.5539 0.00000
47 0.5604 0.00000
48 0.6000 0.00000
49 0.6287 0.00000
50 0.6411 0.00000
51 0.6668 0.00000
52 0.7042 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 -0.002 -0.016 -0.003 -0.005 -0.030
27.477 38.352 -0.002 -0.003 -0.022 -0.004 -0.006 -0.042
-0.002 -0.002 4.357 0.003 0.000 8.129 0.005 0.001
-0.002 -0.003 0.003 4.361 0.001 0.005 8.137 0.001
-0.016 -0.022 0.000 0.001 4.358 0.001 0.001 8.131
-0.003 -0.004 8.129 0.005 0.001 15.177 0.009 0.002
-0.005 -0.006 0.005 8.137 0.001 0.009 15.191 0.003
-0.030 -0.042 0.001 0.001 8.131 0.002 0.003 15.181
pseudopotential strength for first ion, spin component: 2
19.686 27.473 -0.002 0.001 -0.014 -0.004 0.001 -0.026
27.473 38.346 -0.003 0.001 -0.019 -0.005 0.001 -0.036
-0.002 -0.003 4.356 0.003 0.001 8.128 0.006 0.001
0.001 0.001 0.003 4.358 -0.000 0.006 8.131 -0.000
-0.014 -0.019 0.001 -0.000 4.359 0.001 -0.000 8.132
-0.004 -0.005 8.128 0.006 0.001 15.174 0.011 0.003
0.001 0.001 0.006 8.131 -0.000 0.011 15.180 -0.001
-0.026 -0.036 0.001 -0.000 8.132 0.003 -0.001 15.182
total augmentation occupancy for first ion, spin component: 1
11.233 -5.839 -0.602 1.027 0.795 0.254 -0.418 -0.346
-5.839 3.249 0.429 -0.675 -0.415 -0.168 0.258 0.190
-0.602 0.429 5.378 -0.649 -0.303 -1.714 0.203 0.111
1.027 -0.675 -0.649 2.962 -1.153 0.205 -0.798 0.452
0.795 -0.415 -0.303 -1.153 7.153 0.112 0.452 -2.385
0.254 -0.168 -1.714 0.205 0.112 0.570 -0.066 -0.042
-0.418 0.258 0.203 -0.798 0.452 -0.066 0.229 -0.170
-0.346 0.190 0.111 0.452 -2.385 -0.042 -0.170 0.833
total augmentation occupancy for first ion, spin component: 2
0.079 -0.056 0.014 -0.024 0.017 -0.008 0.013 -0.009
-0.056 0.044 -0.006 -0.010 -0.030 0.005 -0.006 0.009
0.014 -0.006 0.008 -0.020 -0.002 -0.006 0.004 -0.002
-0.024 -0.010 -0.020 0.058 0.012 0.005 -0.010 0.002
0.017 -0.030 -0.002 0.012 0.027 -0.001 0.002 -0.018
-0.008 0.005 -0.006 0.005 -0.001 0.003 -0.002 0.001
0.013 -0.006 0.004 -0.010 0.002 -0.002 0.003 -0.002
-0.009 0.009 -0.002 0.002 -0.018 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1109.18260 1999.86649 563.49850 97.62614 -538.31109 -423.96744
Hartree 1709.02453 2527.22050 1352.09556 86.78553 -415.71958 -332.73244
E(xc) -214.45985 -213.92646 -214.01159 0.01523 -0.22764 -0.10012
Local -3387.35332 -5091.57349 -2479.62356 -190.28099 942.82858 754.21566
n-local -84.72584 -88.10125 -96.17339 -1.86745 -5.23114 -2.47353
augment 14.10307 14.17618 15.20975 0.63632 1.52038 0.40847
Kinetic 849.13570 847.11292 854.16077 6.42241 15.92832 5.13072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1489580 -4.2809655 -3.8998043 -0.6628166 0.7878343 0.4813239
in kB -0.5539472 -0.5715722 -0.5206815 -0.0884958 0.1051875 0.0642638
external PRESSURE = -0.5487336 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.114E+01 0.770E+01 0.484E+02 0.542E+01 -.734E+01 -.473E+02 -.677E+01 -.578E+00 -.976E+00 0.789E-05 -.181E-04 -.246E-04
-.248E+00 -.165E+02 0.166E+03 -.346E+01 0.158E+02 -.165E+03 0.369E+01 0.124E+01 -.248E+00 -.219E-04 0.764E-05 0.388E-04
-.105E+03 -.182E+03 0.150E+02 0.106E+03 0.182E+03 -.147E+02 -.115E+01 -.608E+00 -.101E+01 -.121E-04 0.142E-04 0.412E-04
0.119E+03 0.155E+03 -.945E+02 -.124E+03 -.158E+03 0.981E+02 0.479E+01 0.281E+01 -.353E+01 0.319E-04 -.170E-04 -.236E-04
0.206E+02 0.608E+01 0.132E+00 -.209E+02 -.644E+01 -.368E-01 0.418E+00 0.561E+00 -.289E-01 0.980E-04 0.765E-04 -.731E-05
0.158E+03 -.156E+03 0.183E+02 -.162E+03 0.162E+03 -.204E+02 0.374E+01 -.563E+01 0.219E+01 -.428E-04 0.811E-04 -.298E-04
-.360E+01 -.632E+00 0.838E+02 0.353E+01 0.115E-02 -.892E+02 0.665E-01 0.395E+00 0.555E+01 -.126E-04 0.388E-05 0.717E-05
-.323E+02 -.650E+02 0.335E+02 0.341E+02 0.693E+02 -.365E+02 -.187E+01 -.448E+01 0.288E+01 -.145E-04 -.314E-05 0.125E-04
-.347E+02 -.356E+02 -.585E+02 0.360E+02 0.356E+02 0.649E+02 -.129E+01 0.238E+00 -.591E+01 -.482E-05 0.363E-05 -.849E-05
-.838E+01 0.757E+02 -.328E+02 0.102E+02 -.802E+02 0.343E+02 -.179E+01 0.481E+01 -.187E+01 -.556E-05 -.389E-05 0.626E-05
0.325E+02 -.412E+01 -.708E+02 -.340E+02 0.702E+01 0.749E+02 0.145E+01 -.290E+01 -.443E+01 -.302E-05 -.121E-04 0.124E-04
0.670E+02 0.358E+02 0.262E+02 -.710E+02 -.365E+02 -.290E+02 0.434E+01 0.881E+00 0.306E+01 -.842E-05 -.973E-05 -.226E-05
-.356E+02 0.285E+02 -.144E+01 0.402E+02 -.317E+02 0.164E+01 -.470E+01 0.321E+01 -.204E+00 0.423E-04 0.118E-04 -.694E-06
0.230E+02 -.123E+02 0.443E+02 -.252E+02 0.137E+02 -.492E+02 0.223E+01 -.144E+01 0.503E+01 0.134E-04 0.209E-04 -.123E-04
0.202E+02 -.218E+02 -.413E+02 -.221E+02 0.241E+02 0.457E+02 0.188E+01 -.250E+01 -.469E+01 0.148E-04 0.236E-04 0.985E-05
0.835E+02 -.208E+01 0.989E+01 -.890E+02 0.399E+00 -.106E+02 0.541E+01 0.152E+01 0.664E+00 -.285E-04 0.113E-04 -.923E-05
0.207E+02 -.673E+02 -.475E+02 -.205E+02 0.718E+02 0.519E+02 -.578E-01 -.420E+01 -.407E+01 -.121E-04 0.151E-04 0.199E-05
0.114E+02 -.500E+02 0.580E+02 -.927E+01 0.525E+02 -.634E+02 -.195E+01 -.230E+01 0.498E+01 -.479E-05 0.731E-05 -.101E-04
-.856E+02 0.210E+03 0.467E+02 0.112E+03 -.227E+03 -.577E+02 -.270E+02 0.161E+02 0.108E+02 -.583E-04 0.195E-04 -.102E-03
-.319E+03 0.773E+02 -.373E+02 0.353E+03 -.798E+02 0.376E+02 -.340E+02 0.231E+01 0.219E-01 -.145E-03 0.889E-04 0.105E-03
0.113E+03 -.115E+02 -.150E+03 -.119E+03 -.724E+01 0.174E+03 0.633E+01 0.185E+02 -.246E+02 0.124E-03 0.113E-03 0.871E-04
-----------------------------------------------------------------------------------------------
0.462E+02 -.280E+02 0.164E+02 -.568E-13 0.249E-13 -.284E-13 -.462E+02 0.280E+02 -.164E+02 -.430E-04 0.434E-03 0.924E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09043 9.82976 10.25103 -0.212884 -0.222108 0.080854
6.75851 11.16245 8.95048 -0.024830 0.460746 0.240083
7.38705 12.25217 9.50427 -0.445995 -0.339452 -0.720396
4.75086 7.61796 11.38091 -0.203105 -0.059158 -0.010589
24.46409 9.97094 9.67629 0.055122 0.199387 0.066833
3.98762 11.65799 10.50582 -0.126506 -0.091245 0.064137
6.74219 11.08039 7.85195 -0.002616 -0.235688 0.148134
7.74549 13.11903 8.93471 -0.090064 -0.167570 -0.118819
7.60092 12.23475 10.55983 0.011019 0.277253 0.483983
5.12041 6.63681 11.75416 -0.019926 0.316906 -0.305963
4.46187 8.21092 12.27486 0.034345 -0.000186 -0.372723
3.85215 7.44004 10.74357 0.341627 0.112499 0.266256
25.36556 9.35529 9.71511 -0.154472 0.045030 -0.003468
24.03604 10.24749 8.70936 0.041062 -0.086051 0.156411
24.09972 10.45669 10.58877 0.060222 -0.159927 -0.219502
2.94128 11.35165 10.37469 -0.066223 -0.157587 -0.049389
4.00546 12.43501 11.26522 0.103663 0.332161 0.365880
4.35613 12.07806 9.57200 0.158377 0.166297 -0.374025
5.80923 8.23791 10.63333 -0.303300 0.008417 -0.174162
7.69564 9.83817 10.24612 0.538334 -0.130154 0.344855
4.75718 10.54564 10.92850 0.306148 -0.269571 0.131610
-----------------------------------------------------------------------------------
total drift: 0.000792 0.001521 -0.014540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3334559672 eV
energy without entropy= -111.3450953687 energy(sigma->0) = -111.33733577
d Force = 0.2918321E-01[-0.395E-03, 0.588E-01] d Energy = 0.2902008E-01 0.163E-03
d Force = 0.9947216E+01[ 0.108E+02, 0.909E+01] d Ewald = 0.9948356E+01-0.114E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1145096E-01 (-0.5296507E+00)
number of electron 53.9999976 magnetization 1.9999996
augmentation part 2.3977002 magnetization 0.1917121
free energy = -0.111344900404E+03 energy without entropy= -0.111356742368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4903405E-02 (-0.1299182E-01)
number of electron 53.9999976 magnetization 1.9999996
augmentation part 2.3951405 magnetization 0.1908924
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6238
0.6238
free energy = -0.111349803809E+03 energy without entropy= -0.111361535277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4254357E-02 (-0.4350763E-03)
number of electron 53.9999976 magnetization 1.9999996
augmentation part 2.3972198 magnetization 0.1904686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8327
0.9169 0.7484
free energy = -0.111354058166E+03 energy without entropy= -0.111365691965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8476552E-03 (-0.1864853E-03)
number of electron 53.9999976 magnetization 1.9999996
augmentation part 2.3973569 magnetization 0.1909914
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9118
1.1819 0.7767 0.7767
free energy = -0.111354905821E+03 energy without entropy= -0.111366508978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3108332E-03 (-0.1796341E-03)
number of electron 53.9999976 magnetization 1.9999996
augmentation part 2.3955667 magnetization 0.1905009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.2429 0.5938 0.5938 0.7962
free energy = -0.111355216654E+03 energy without entropy= -0.111366907114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2280050E-03 (-0.2964230E-04)
number of electron 53.9999976 magnetization 1.9999995
augmentation part 2.3965292 magnetization 0.1906509
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
2.2771 0.7734 0.7734 0.6116 0.6116
free energy = -0.111355444659E+03 energy without entropy= -0.111367057343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1455373E-03 (-0.5308612E-05)
number of electron 53.9999976 magnetization 1.9999995
augmentation part 2.3969136 magnetization 0.1907342
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
2.2959 0.9544 0.9544 0.5771 0.5771 0.6466
free energy = -0.111355590196E+03 energy without entropy= -0.111367193034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1001143E-03 (-0.5665776E-06)
number of electron 53.9999976 magnetization 1.9999995
augmentation part 2.3967685 magnetization 0.1906603
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
2.3672 1.3146 1.3146 0.5683 0.5683 0.7557 0.6492
free energy = -0.111355690311E+03 energy without entropy= -0.111367300707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1102618E-03 (-0.5298086E-06)
number of electron 53.9999976 magnetization 1.9999995
augmentation part 2.3967599 magnetization 0.1906710
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
2.5037 1.8991 1.0933 0.5626 0.5626 0.7308 0.7308 0.6565
free energy = -0.111355800572E+03 energy without entropy= -0.111367409263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5159127E-04 (-0.1507589E-06)
number of electron 53.9999976 magnetization 1.9999995
augmentation part 2.3967684 magnetization 0.1906767
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
2.5285 1.8809 1.0939 0.8529 0.8529 0.5685 0.5685 0.7306 0.6128
free energy = -0.111355852164E+03 energy without entropy= -0.111367460963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2815943E-04 (-0.6222405E-07)
number of electron 53.9999976 magnetization 1.9999995
augmentation part 2.3967701 magnetization 0.1906680
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0819
2.5228 1.9206 1.1679 1.1679 0.8033 0.8033 0.5641 0.5641 0.6948 0.6102
free energy = -0.111355880323E+03 energy without entropy= -0.111367490081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4138657E-04 (-0.7326999E-07)
number of electron 53.9999976 magnetization 1.9999994
augmentation part 2.3967740 magnetization 0.1906665
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
2.5508 2.2582 1.4465 1.4465 0.8270 0.8270 0.5666 0.5666 0.8146 0.6772
0.6165
free energy = -0.111355921710E+03 energy without entropy= -0.111367531406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3629953E-04 (-0.8006203E-07)
number of electron 53.9999976 magnetization 1.9999994
augmentation part 2.3967750 magnetization 0.1906690
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
3.1239 2.4632 1.5404 1.5404 0.8768 0.8768 0.5660 0.5660 0.8692 0.8692
0.6125 0.6800
free energy = -0.111355958009E+03 energy without entropy= -0.111367567557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 14) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2174489E-04 (-0.5651739E-07)
number of electron 53.9999976 magnetization 1.9999994
augmentation part 2.3967744 magnetization 0.1906650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
3.9693 2.4982 1.5090 1.5090 1.1074 1.1074 0.8268 0.8268 0.5662 0.5662
0.7446 0.6623 0.6175
free energy = -0.111355979754E+03 energy without entropy= -0.111367589665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1079723E-04 (-0.3034626E-07)
number of electron 53.9999976 magnetization 1.9999994
augmentation part 2.3967749 magnetization 0.1906627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
4.8749 2.5262 1.6493 1.5351 1.5351 1.1428 0.8390 0.8390 0.5662 0.5662
0.8756 0.6171 0.7139 0.6681
free energy = -0.111355990551E+03 energy without entropy= -0.111367600569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8517814E-05 (-0.2459870E-07)
number of electron 53.9999976 magnetization 1.9999994
augmentation part 2.3967749 magnetization 0.1906627
free energy = -0.111355999069E+03 energy without entropy= -0.111367609093E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2563 2 -59.4512 3 -59.1807 4 -59.6063 5 -58.5036
6 -59.8331 7 -42.5247 8 -42.4021 9 -42.2957 10 -41.7601
11 -41.7481 12 -41.7660 13 -42.0328 14 -42.0187 15 -41.9915
16 -42.1398 17 -42.2087 18 -42.2551 19 -80.4365 20 -79.6573
21 -80.8777
E-fermi : -5.2323 XC(G=0): -0.2793 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6737 1.00000
2 -24.8763 1.00000
3 -23.4171 1.00000
4 -19.0465 1.00000
5 -17.2918 1.00000
6 -16.7531 1.00000
7 -16.7122 1.00000
8 -14.4708 1.00000
9 -13.1194 1.00000
10 -12.0646 1.00000
11 -11.6734 1.00000
12 -11.2386 1.00000
13 -11.1082 1.00000
14 -10.6823 1.00000
15 -10.4010 1.00000
16 -10.2688 1.00000
17 -10.1032 1.00000
18 -10.0781 1.00000
19 -9.4495 1.00000
20 -8.6439 1.00000
21 -8.0056 1.00000
22 -7.5288 1.00000
23 -7.4438 1.00000
24 -7.0343 1.00000
25 -6.8396 1.00000
26 -6.5562 1.00000
27 -5.4044 1.00395
28 -5.3972 0.99605
29 -1.6919 -0.00000
30 -1.1816 -0.00000
31 -0.5441 -0.00000
32 -0.4380 -0.00000
33 -0.2975 -0.00000
34 -0.2267 -0.00000
35 -0.0105 -0.00000
36 0.1256 0.00000
37 0.2282 0.00000
38 0.2655 0.00000
39 0.3005 0.00000
40 0.3157 0.00000
41 0.3412 0.00000
42 0.4046 0.00000
43 0.4428 0.00000
44 0.4915 0.00000
45 0.5241 0.00000
46 0.5311 0.00000
47 0.5621 0.00000
48 0.5651 0.00000
49 0.6202 0.00000
50 0.6224 0.00000
51 0.6564 0.00000
52 0.6916 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6426 1.00000
2 -24.8532 1.00000
3 -22.6666 1.00000
4 -18.7812 1.00000
5 -17.2784 1.00000
6 -16.6983 1.00000
7 -15.7909 1.00000
8 -14.2764 1.00000
9 -13.0787 1.00000
10 -11.9880 1.00000
11 -11.5601 1.00000
12 -11.2079 1.00000
13 -11.0873 1.00000
14 -10.6724 1.00000
15 -10.3604 1.00000
16 -10.1044 1.00000
17 -9.8597 1.00000
18 -9.8349 1.00000
19 -9.2242 1.00000
20 -8.2203 1.00000
21 -7.7639 1.00000
22 -7.4118 1.00000
23 -7.2468 1.00000
24 -6.8862 1.00000
25 -6.6971 1.00000
26 -6.4083 1.00000
27 -4.2196 -0.00000
28 -2.7332 -0.00000
29 -1.2711 -0.00000
30 -1.0070 -0.00000
31 -0.4707 -0.00000
32 -0.2808 -0.00000
33 -0.2424 -0.00000
34 -0.1429 -0.00000
35 0.0148 -0.00000
36 0.1508 0.00000
37 0.2415 0.00000
38 0.2836 0.00000
39 0.3299 0.00000
40 0.3638 0.00000
41 0.4026 0.00000
42 0.4662 0.00000
43 0.4770 0.00000
44 0.5232 0.00000
45 0.5478 0.00000
46 0.5539 0.00000
47 0.5732 0.00000
48 0.5952 0.00000
49 0.6305 0.00000
50 0.6420 0.00000
51 0.6519 0.00000
52 0.7190 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.687 27.474 -0.002 -0.003 -0.016 -0.003 -0.005 -0.030
27.474 38.347 -0.003 -0.004 -0.023 -0.005 -0.007 -0.042
-0.002 -0.003 4.357 0.003 0.000 8.129 0.005 0.001
-0.003 -0.004 0.003 4.361 0.001 0.005 8.136 0.001
-0.016 -0.023 0.000 0.001 4.358 0.001 0.001 8.131
-0.003 -0.005 8.129 0.005 0.001 15.176 0.009 0.002
-0.005 -0.007 0.005 8.136 0.001 0.009 15.190 0.002
-0.030 -0.042 0.001 0.001 8.131 0.002 0.002 15.180
pseudopotential strength for first ion, spin component: 2
19.684 27.470 -0.002 0.000 -0.014 -0.004 0.001 -0.027
27.470 38.342 -0.003 0.000 -0.020 -0.006 0.001 -0.037
-0.002 -0.003 4.356 0.003 0.001 8.127 0.006 0.001
0.000 0.000 0.003 4.358 -0.000 0.006 8.131 -0.000
-0.014 -0.020 0.001 -0.000 4.359 0.001 -0.000 8.132
-0.004 -0.006 8.127 0.006 0.001 15.173 0.011 0.003
0.001 0.001 0.006 8.131 -0.000 0.011 15.179 -0.001
-0.027 -0.037 0.001 -0.000 8.132 0.003 -0.001 15.181
total augmentation occupancy for first ion, spin component: 1
11.253 -5.848 -0.571 1.039 0.808 0.241 -0.424 -0.351
-5.848 3.252 0.412 -0.684 -0.424 -0.162 0.263 0.193
-0.571 0.412 5.400 -0.632 -0.300 -1.722 0.195 0.109
1.039 -0.684 -0.632 2.997 -1.140 0.197 -0.810 0.447
0.808 -0.424 -0.300 -1.140 7.129 0.111 0.447 -2.376
0.241 -0.162 -1.722 0.197 0.111 0.573 -0.063 -0.041
-0.424 0.263 0.195 -0.810 0.447 -0.063 0.233 -0.168
-0.351 0.193 0.109 0.447 -2.376 -0.041 -0.168 0.830
total augmentation occupancy for first ion, spin component: 2
0.077 -0.055 0.014 -0.023 0.017 -0.007 0.013 -0.009
-0.055 0.043 -0.006 -0.010 -0.030 0.005 -0.006 0.009
0.014 -0.006 0.007 -0.020 -0.002 -0.005 0.004 -0.002
-0.023 -0.010 -0.020 0.057 0.013 0.005 -0.010 0.002
0.017 -0.030 -0.002 0.013 0.026 -0.001 0.001 -0.018
-0.007 0.005 -0.005 0.005 -0.001 0.002 -0.002 0.001
0.013 -0.006 0.004 -0.010 0.001 -0.002 0.003 -0.002
-0.009 0.009 -0.002 0.002 -0.018 0.001 -0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1105.87069 2000.55031 569.18743 99.51202 -533.64368 -422.75813
Hartree 1707.42571 2527.91755 1356.32390 87.73217 -412.21411 -331.65660
E(xc) -214.49842 -213.96884 -214.04525 0.02067 -0.22032 -0.10468
Local -3382.67531 -5092.86178 -2489.41090 -193.01452 934.65562 751.87701
n-local -84.85766 -88.09284 -96.11163 -1.85557 -5.29480 -2.43791
augment 14.12551 14.16838 15.18313 0.63734 1.53871 0.40202
Kinetic 849.65981 847.21506 854.16156 6.36091 16.06031 5.19330
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0055132 -4.1280060 -3.7676144 -0.6069755 0.8817270 0.5150170
in kB -0.5347952 -0.5511498 -0.5030322 -0.0810402 0.1177236 0.0687624
external PRESSURE = -0.5296591 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.227E+01 0.855E+01 0.493E+02 0.432E+01 -.802E+01 -.482E+02 -.676E+01 -.808E+00 -.964E+00 0.336E-04 -.220E-04 -.479E-04
0.330E+00 -.158E+02 0.166E+03 -.409E+01 0.149E+02 -.166E+03 0.367E+01 0.126E+01 -.292E+00 0.501E-04 0.563E-04 -.484E-04
-.105E+03 -.183E+03 0.158E+02 0.106E+03 0.183E+03 -.154E+02 -.107E+01 -.581E+00 -.933E+00 0.235E-04 -.261E-04 -.616E-04
0.119E+03 0.155E+03 -.945E+02 -.123E+03 -.158E+03 0.980E+02 0.475E+01 0.283E+01 -.358E+01 0.778E-04 -.130E-04 -.115E-03
0.198E+02 0.505E+01 0.269E+00 -.201E+02 -.534E+01 -.182E+00 0.341E+00 0.468E+00 -.156E-01 -.625E-04 -.807E-04 0.158E-05
0.158E+03 -.155E+03 0.187E+02 -.162E+03 0.161E+03 -.208E+02 0.372E+01 -.557E+01 0.221E+01 0.733E-04 0.488E-05 -.408E-04
-.411E+01 -.272E+00 0.841E+02 0.408E+01 -.399E+00 -.896E+02 0.980E-02 0.416E+00 0.558E+01 0.187E-04 0.209E-05 -.203E-04
-.330E+02 -.645E+02 0.338E+02 0.348E+02 0.687E+02 -.368E+02 -.193E+01 -.442E+01 0.289E+01 0.902E-05 -.114E-04 -.223E-04
-.343E+02 -.362E+02 -.583E+02 0.355E+02 0.362E+02 0.646E+02 -.124E+01 0.203E+00 -.586E+01 0.298E-05 -.184E-04 -.393E-04
-.864E+01 0.758E+02 -.326E+02 0.105E+02 -.804E+02 0.342E+02 -.182E+01 0.484E+01 -.187E+01 0.108E-04 -.158E-04 -.213E-04
0.323E+02 -.405E+01 -.709E+02 -.337E+02 0.696E+01 0.750E+02 0.143E+01 -.291E+01 -.445E+01 0.104E-04 -.858E-05 -.282E-04
0.671E+02 0.360E+02 0.259E+02 -.711E+02 -.367E+02 -.287E+02 0.436E+01 0.912E+00 0.304E+01 0.177E-04 -.101E-04 -.159E-04
-.354E+02 0.289E+02 -.149E+01 0.399E+02 -.321E+02 0.170E+01 -.467E+01 0.326E+01 -.210E+00 -.210E-04 -.247E-04 0.708E-06
0.233E+02 -.120E+02 0.443E+02 -.255E+02 0.133E+02 -.492E+02 0.227E+01 -.140E+01 0.503E+01 -.184E-04 -.234E-04 0.219E-06
0.205E+02 -.214E+02 -.413E+02 -.223E+02 0.237E+02 0.458E+02 0.191E+01 -.246E+01 -.470E+01 -.188E-04 -.230E-04 0.208E-05
0.835E+02 -.182E+01 0.100E+02 -.889E+02 0.111E+00 -.107E+02 0.540E+01 0.154E+01 0.674E+00 0.306E-04 0.202E-06 -.839E-05
0.211E+02 -.675E+02 -.470E+02 -.210E+02 0.721E+02 0.514E+02 -.131E-01 -.423E+01 -.402E+01 0.155E-04 -.270E-04 -.377E-04
0.116E+02 -.498E+02 0.582E+02 -.950E+01 0.523E+02 -.636E+02 -.193E+01 -.229E+01 0.499E+01 0.200E-04 -.774E-05 -.358E-05
-.839E+02 0.210E+03 0.498E+02 0.110E+03 -.226E+03 -.611E+02 -.269E+02 0.160E+02 0.111E+02 0.981E-05 -.343E-04 -.221E-03
-.319E+03 0.768E+02 -.403E+02 0.353E+03 -.792E+02 0.409E+02 -.339E+02 0.227E+01 -.240E+00 0.105E-03 -.118E-04 0.827E-04
0.112E+03 -.126E+02 -.153E+03 -.117E+03 -.582E+01 0.179E+03 0.597E+01 0.181E+02 -.252E+02 0.156E-03 0.938E-04 0.462E-04
-----------------------------------------------------------------------------------------------
0.464E+02 -.275E+02 0.167E+02 -.426E-13 -.622E-13 -.568E-13 -.464E+02 0.275E+02 -.168E+02 0.544E-03 -.201E-03 -.597E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08591 9.83577 10.25082 -0.163988 -0.278821 0.138602
6.75414 11.15834 8.95315 -0.097638 0.360055 0.146535
7.38254 12.24674 9.49961 -0.317154 -0.176186 -0.489949
4.75354 7.61574 11.37567 -0.200275 -0.010171 -0.048068
24.46898 9.97706 9.67538 0.031012 0.180218 0.072019
3.98877 11.66173 10.51002 -0.177639 -0.068941 0.070532
6.74836 11.07218 7.85750 -0.021203 -0.254025 0.061091
7.75517 13.10616 8.92571 -0.105813 -0.195351 -0.100981
7.58956 12.23618 10.56074 -0.020180 0.300548 0.345924
5.12561 6.63669 11.74555 0.018336 0.270380 -0.279663
4.46943 8.20893 12.26975 0.012232 0.004891 -0.348244
3.85305 7.43268 10.74379 0.316581 0.127089 0.249062
25.36428 9.35290 9.71538 -0.146544 0.051681 -0.004680
24.03432 10.24546 8.70922 0.047366 -0.077950 0.155488
24.09798 10.45481 10.58944 0.068627 -0.153216 -0.225121
2.94313 11.35175 10.37690 -0.052092 -0.169092 -0.036642
3.99888 12.44569 11.26312 0.112865 0.313586 0.363127
4.35370 12.07947 9.57389 0.181611 0.155574 -0.378379
5.80528 8.24031 10.62187 -0.313373 0.015145 -0.184554
7.69206 9.84413 10.26124 0.545073 -0.142677 0.365958
4.76313 10.55641 10.94223 0.282195 -0.252736 0.127945
-----------------------------------------------------------------------------------
total drift: 0.003496 -0.007765 -0.008355
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3559990692 eV
energy without entropy= -111.3676090929 energy(sigma->0) = -111.35986908
d Force = 0.2254212E-01[ 0.209E-01, 0.242E-01] d Energy = 0.2254310E-01-0.978E-06
d Force =-0.3060908E+01[-0.294E+01,-0.318E+01] d Ewald =-0.3060878E+01-0.302E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.022543 1 .order -0.022542 -0.024195 -0.020889
(g-gl).g = 0.191E+00 g.g = 0.176E+00 gl.gl = 0.133E+00
g(Force) = 0.176E+00 g(Stress)= 0.000E+00 ortho = 0.638E-03
gamma = 1.43924
trial = 0.13680
opt step = 0.54720 (harmonic = 1.00121) maximal distance =0.06049127
next E = -111.421995 (d E = -0.08854)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.6175544E-01 (-0.4752388E+01)
number of electron 54.0000011 magnetization 1.9999994
augmentation part 2.3981617 magnetization 0.1963482
free energy = -0.111294235114E+03 energy without entropy= -0.111307103883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8171769E-01 (-0.1178392E+00)
number of electron 54.0000010 magnetization 1.9999994
augmentation part 2.4030916 magnetization 0.1981041
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7539
0.7539
free energy = -0.111375952806E+03 energy without entropy= -0.111388021181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1676806E-01 (-0.3796876E-02)
number of electron 54.0000010 magnetization 1.9999994
augmentation part 2.3985803 magnetization 0.1954544
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
0.7886 0.7886
free energy = -0.111392720866E+03 energy without entropy= -0.111404427797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2701450E-02 (-0.2488916E-02)
number of electron 54.0000010 magnetization 1.9999995
augmentation part 2.4011681 magnetization 0.1958724
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
1.5882 0.7864 0.4826
free energy = -0.111395422316E+03 energy without entropy= -0.111407501222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2755699E-02 (-0.4771320E-03)
number of electron 54.0000010 magnetization 1.9999995
augmentation part 2.3977703 magnetization 0.1963113
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
2.2122 0.7436 0.6791 0.6791
free energy = -0.111398178015E+03 energy without entropy= -0.111410126789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2129835E-02 (-0.2071981E-03)
number of electron 54.0000010 magnetization 1.9999995
augmentation part 2.3966439 magnetization 0.1955032
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
2.2504 0.7176 0.7176 0.6764 0.6764
free energy = -0.111400307850E+03 energy without entropy= -0.111411904459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6691741E-03 (-0.2853360E-04)
number of electron 54.0000010 magnetization 1.9999995
augmentation part 2.3980480 magnetization 0.1957171
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0302
2.3101 0.9980 0.9980 0.6658 0.6047 0.6047
free energy = -0.111400977024E+03 energy without entropy= -0.111412614854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6094882E-03 (-0.5581045E-05)
number of electron 54.0000010 magnetization 1.9999995
augmentation part 2.3979213 magnetization 0.1955830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
2.3852 1.2285 1.2285 0.6064 0.6064 0.7305 0.6754
free energy = -0.111401586512E+03 energy without entropy= -0.111413197703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4436363E-03 (-0.2151010E-05)
number of electron 54.0000010 magnetization 1.9999996
augmentation part 2.3978065 magnetization 0.1955653
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
2.4717 1.6792 1.0815 0.5959 0.5959 0.8289 0.8289 0.6182
free energy = -0.111402030148E+03 energy without entropy= -0.111413639144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3266755E-03 (-0.1388828E-05)
number of electron 54.0000010 magnetization 1.9999996
augmentation part 2.3979802 magnetization 0.1956455
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0864
2.5243 1.8416 1.0373 0.9254 0.9254 0.5907 0.5907 0.7152 0.6269
free energy = -0.111402356824E+03 energy without entropy= -0.111413975880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1416216E-03 (-0.4490614E-06)
number of electron 54.0000010 magnetization 1.9999996
augmentation part 2.3980088 magnetization 0.1956248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
2.5467 2.0225 1.0917 1.0917 0.7768 0.7768 0.5857 0.5857 0.6976 0.6122
free energy = -0.111402498445E+03 energy without entropy= -0.111414114269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1796158E-03 (-0.3812772E-06)
number of electron 54.0000010 magnetization 1.9999996
augmentation part 2.3980151 magnetization 0.1956002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.8940 2.4797 1.4331 1.4331 0.8316 0.8316 0.5895 0.5895 0.8096 0.6900
0.6166
free energy = -0.111402678061E+03 energy without entropy= -0.111414291952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2318478E-03 (-0.1046940E-05)
number of electron 54.0000010 magnetization 1.9999996
augmentation part 2.3980208 magnetization 0.1955977
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
3.3897 2.5262 1.6778 1.2736 0.8365 0.8365 0.5900 0.5900 0.8236 0.8236
0.6698 0.6163
free energy = -0.111402909909E+03 energy without entropy= -0.111414524228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7140539E-04 (-0.2573450E-06)
number of electron 54.0000010 magnetization 1.9999997
augmentation part 2.3980035 magnetization 0.1955967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
4.2576 2.5349 1.7878 1.1751 1.1751 0.9972 0.8324 0.8324 0.5895 0.5895
0.7561 0.6598 0.6185
free energy = -0.111402981314E+03 energy without entropy= -0.111414595131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 15) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6520075E-04 (-0.2513229E-06)
number of electron 54.0000010 magnetization 1.9999997
augmentation part 2.3979916 magnetization 0.1955931
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
5.0634 2.5422 1.9481 1.4065 1.4065 0.8271 0.8271 0.8737 0.8737 0.5900
0.5900 0.7313 0.6591 0.6193
free energy = -0.111403046515E+03 energy without entropy= -0.111414659895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2968641E-04 (-0.1025686E-06)
number of electron 54.0000010 magnetization 1.9999997
augmentation part 2.3979948 magnetization 0.1955921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
5.5422 2.5529 2.1050 1.4199 1.4199 1.1066 1.1066 0.8347 0.8347 0.5898
0.5898 0.7655 0.7025 0.6225 0.6388
free energy = -0.111403076201E+03 energy without entropy= -0.111414689521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2252802E-04 (-0.6444745E-07)
number of electron 54.0000010 magnetization 1.9999997
augmentation part 2.3980034 magnetization 0.1955917
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
6.3750 2.6366 2.4398 1.6008 1.6008 1.0838 1.0838 0.8300 0.8300 0.5899
0.5899 0.8254 0.8254 0.6917 0.6241 0.6415
free energy = -0.111403098729E+03 energy without entropy= -0.111414712139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1322732E-04 (-0.3912276E-07)
number of electron 54.0000010 magnetization 1.9999997
augmentation part 2.3980055 magnetization 0.1955898
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
6.8787 2.8705 2.4882 1.5936 1.5936 1.1534 1.1534 0.8351 0.8351 0.5898
0.5898 0.9393 0.8058 0.8058 0.6238 0.6334 0.6720
free energy = -0.111403111957E+03 energy without entropy= -0.111414725285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7002508E-05 (-0.1570490E-07)
number of electron 54.0000010 magnetization 1.9999997
augmentation part 2.3980055 magnetization 0.1955898
free energy = -0.111403118959E+03 energy without entropy= -0.111414732283E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1979 2 -59.3674 3 -59.1718 4 -59.5817 5 -58.5835
6 -59.8085 7 -42.5299 8 -42.3473 9 -42.1368 10 -41.8012
11 -41.7617 12 -41.7676 13 -42.0989 14 -42.0828 15 -42.0523
16 -42.0836 17 -42.1540 18 -42.2320 19 -80.4010 20 -79.6145
21 -80.8342
E-fermi : -5.2905 XC(G=0): -0.2832 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6304 1.00000
2 -24.8393 1.00000
3 -23.3803 1.00000
4 -19.1023 1.00000
5 -17.2472 1.00000
6 -16.8145 1.00000
7 -16.7161 1.00000
8 -14.4193 1.00000
9 -13.0973 1.00000
10 -12.0573 1.00000
11 -11.6786 1.00000
12 -11.1939 1.00000
13 -11.0494 1.00000
14 -10.6636 1.00000
15 -10.3934 1.00000
16 -10.2696 1.00000
17 -10.1721 1.00000
18 -10.1440 1.00000
19 -9.3597 1.00000
20 -8.6260 1.00000
21 -8.0163 1.00000
22 -7.5242 1.00000
23 -7.4123 1.00000
24 -7.0181 1.00000
25 -6.8101 1.00000
26 -6.4826 1.00000
27 -5.4630 1.00438
28 -5.4550 0.99562
29 -1.6362 -0.00000
30 -1.1198 -0.00000
31 -0.5351 -0.00000
32 -0.4355 -0.00000
33 -0.2590 -0.00000
34 -0.2066 -0.00000
35 0.0055 -0.00000
36 0.1238 0.00000
37 0.2323 0.00000
38 0.2675 0.00000
39 0.2962 0.00000
40 0.3057 0.00000
41 0.3360 0.00000
42 0.3997 0.00000
43 0.4517 0.00000
44 0.4887 0.00000
45 0.5196 0.00000
46 0.5289 0.00000
47 0.5601 0.00000
48 0.5705 0.00000
49 0.6172 0.00000
50 0.6303 0.00000
51 0.6493 0.00000
52 0.7026 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6015 1.00000
2 -24.8147 1.00000
3 -22.5980 1.00000
4 -18.8339 1.00000
5 -17.2341 1.00000
6 -16.7020 1.00000
7 -15.8538 1.00000
8 -14.2291 1.00000
9 -13.0554 1.00000
10 -11.9746 1.00000
11 -11.5741 1.00000
12 -11.1636 1.00000
13 -11.0292 1.00000
14 -10.6524 1.00000
15 -10.3639 1.00000
16 -10.0927 1.00000
17 -9.9310 1.00000
18 -9.9032 1.00000
19 -9.1475 1.00000
20 -8.1690 1.00000
21 -7.7759 1.00000
22 -7.3884 1.00000
23 -7.2378 1.00000
24 -6.8743 1.00000
25 -6.6697 1.00000
26 -6.3218 1.00000
27 -4.2321 -0.00000
28 -2.7975 -0.00000
29 -1.2175 -0.00000
30 -0.9507 -0.00000
31 -0.4521 -0.00000
32 -0.2542 -0.00000
33 -0.2275 -0.00000
34 -0.1372 -0.00000
35 0.0307 -0.00000
36 0.1512 0.00000
37 0.2439 0.00000
38 0.2864 0.00000
39 0.3230 0.00000
40 0.3566 0.00000
41 0.4003 0.00000
42 0.4623 0.00000
43 0.4752 0.00000
44 0.5266 0.00000
45 0.5441 0.00000
46 0.5515 0.00000
47 0.5716 0.00000
48 0.5952 0.00000
49 0.6298 0.00000
50 0.6492 0.00000
51 0.6529 0.00000
52 0.7271 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.681 27.466 -0.003 -0.003 -0.017 -0.005 -0.006 -0.031
27.466 38.336 -0.004 -0.005 -0.023 -0.007 -0.009 -0.044
-0.003 -0.004 4.357 0.003 0.000 8.128 0.005 0.001
-0.003 -0.005 0.003 4.360 0.001 0.005 8.135 0.001
-0.017 -0.023 0.000 0.001 4.358 0.001 0.001 8.130
-0.005 -0.007 8.128 0.005 0.001 15.174 0.009 0.001
-0.006 -0.009 0.005 8.135 0.001 0.009 15.188 0.002
-0.031 -0.044 0.001 0.001 8.130 0.001 0.002 15.178
pseudopotential strength for first ion, spin component: 2
19.678 27.462 -0.003 -0.000 -0.015 -0.006 -0.001 -0.027
27.462 38.331 -0.004 -0.001 -0.020 -0.008 -0.001 -0.038
-0.003 -0.004 4.356 0.003 0.001 8.127 0.006 0.001
-0.000 -0.001 0.003 4.358 -0.000 0.006 8.130 -0.000
-0.015 -0.020 0.001 -0.000 4.358 0.001 -0.000 8.131
-0.006 -0.008 8.127 0.006 0.001 15.172 0.011 0.002
-0.001 -0.001 0.006 8.130 -0.000 0.011 15.178 -0.001
-0.027 -0.038 0.001 -0.000 8.131 0.002 -0.001 15.180
total augmentation occupancy for first ion, spin component: 1
11.288 -5.860 -0.477 1.067 0.847 0.205 -0.440 -0.366
-5.860 3.252 0.364 -0.706 -0.450 -0.143 0.274 0.202
-0.477 0.364 5.455 -0.583 -0.284 -1.742 0.171 0.103
1.067 -0.706 -0.583 3.109 -1.100 0.174 -0.847 0.431
0.847 -0.450 -0.284 -1.100 7.033 0.105 0.431 -2.339
0.205 -0.143 -1.742 0.174 0.105 0.580 -0.053 -0.039
-0.440 0.274 0.171 -0.847 0.431 -0.053 0.246 -0.162
-0.366 0.202 0.103 0.431 -2.339 -0.039 -0.162 0.816
total augmentation occupancy for first ion, spin component: 2
0.070 -0.050 0.013 -0.021 0.016 -0.007 0.012 -0.009
-0.050 0.040 -0.005 -0.012 -0.029 0.004 -0.005 0.009
0.013 -0.005 0.005 -0.018 -0.001 -0.005 0.003 -0.002
-0.021 -0.012 -0.018 0.056 0.013 0.004 -0.010 0.001
0.016 -0.029 -0.001 0.013 0.024 -0.002 0.001 -0.017
-0.007 0.004 -0.005 0.004 -0.002 0.002 -0.001 0.001
0.012 -0.005 0.003 -0.010 0.001 -0.001 0.003 -0.001
-0.009 0.009 -0.002 0.001 -0.017 0.001 -0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1094.98138 2001.24775 587.14887 105.19341 -519.10683 -418.48472
Hartree 1701.84660 2528.78380 1369.56952 90.46462 -401.25423 -327.96692
E(xc) -214.58111 -214.06689 -214.11781 0.03549 -0.19666 -0.11648
Local -3366.90469 -5094.12494 -2520.30413 -201.07080 909.15267 743.77040
n-local -85.24343 -87.99882 -95.83512 -1.78975 -5.48123 -2.34172
augment 14.19327 14.13300 15.10245 0.63648 1.59477 0.38747
Kinetic 851.07392 847.33086 854.02998 6.10979 16.47496 5.39581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6899136 -3.7510921 -3.4620731 -0.4207570 1.1834388 0.6438431
in kB -0.4926580 -0.5008262 -0.4622379 -0.0561773 0.1580066 0.0859626
external PRESSURE = -0.4852407 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.574E+01 0.111E+02 0.520E+02 0.967E+00 -.100E+02 -.507E+02 -.674E+01 -.149E+01 -.881E+00 -.166E-04 0.379E-04 -.394E-05
0.207E+01 -.135E+02 0.168E+03 -.599E+01 0.122E+02 -.168E+03 0.359E+01 0.133E+01 -.444E+00 0.121E-04 0.793E-04 -.334E-04
-.107E+03 -.186E+03 0.185E+02 0.108E+03 0.186E+03 -.176E+02 -.794E+00 -.493E+00 -.698E+00 -.183E-04 0.115E-04 -.248E-04
0.117E+03 0.156E+03 -.942E+02 -.121E+03 -.158E+03 0.978E+02 0.463E+01 0.290E+01 -.373E+01 0.394E-04 0.426E-04 -.394E-04
0.175E+02 0.196E+01 0.684E+00 -.177E+02 -.203E+01 -.620E+00 0.117E+00 0.195E+00 0.253E-01 -.521E-04 -.740E-04 0.991E-06
0.159E+03 -.154E+03 0.196E+02 -.163E+03 0.159E+03 -.218E+02 0.367E+01 -.540E+01 0.229E+01 0.606E-04 0.264E-04 -.919E-05
-.569E+01 0.826E+00 0.848E+02 0.578E+01 -.162E+01 -.907E+02 -.167E+00 0.480E+00 0.568E+01 0.802E-05 0.526E-05 -.677E-05
-.351E+02 -.630E+02 0.346E+02 0.370E+02 0.670E+02 -.375E+02 -.212E+01 -.424E+01 0.290E+01 -.346E-05 -.171E-04 -.531E-05
-.333E+02 -.377E+02 -.577E+02 0.342E+02 0.380E+02 0.633E+02 -.108E+01 0.104E+00 -.569E+01 -.154E-04 -.689E-05 -.214E-04
-.945E+01 0.762E+02 -.322E+02 0.115E+02 -.810E+02 0.339E+02 -.188E+01 0.492E+01 -.186E+01 0.669E-05 0.429E-05 -.194E-04
0.315E+02 -.381E+01 -.712E+02 -.329E+02 0.678E+01 0.754E+02 0.136E+01 -.295E+01 -.450E+01 0.125E-04 0.996E-05 -.288E-04
0.672E+02 0.366E+02 0.252E+02 -.714E+02 -.374E+02 -.280E+02 0.441E+01 0.100E+01 0.298E+01 0.184E-04 0.512E-05 -.555E-05
-.347E+02 0.299E+02 -.163E+01 0.391E+02 -.332E+02 0.185E+01 -.458E+01 0.340E+01 -.229E+00 -.276E-04 -.119E-04 0.271E-07
0.240E+02 -.110E+02 0.442E+02 -.263E+02 0.122E+02 -.490E+02 0.237E+01 -.127E+01 0.502E+01 -.719E-05 -.226E-04 0.126E-04
0.213E+02 -.204E+02 -.414E+02 -.232E+02 0.226E+02 0.459E+02 0.201E+01 -.233E+01 -.472E+01 -.843E-05 -.248E-04 -.107E-04
0.833E+02 -.102E+01 0.104E+02 -.886E+02 -.747E+00 -.111E+02 0.535E+01 0.157E+01 0.706E+00 0.443E-04 0.131E-05 0.568E-05
0.223E+02 -.682E+02 -.455E+02 -.223E+02 0.727E+02 0.497E+02 0.119E+00 -.431E+01 -.388E+01 0.220E-04 -.213E-04 -.216E-04
0.123E+02 -.493E+02 0.587E+02 -.102E+02 0.517E+02 -.641E+02 -.185E+01 -.227E+01 0.503E+01 0.185E-04 -.343E-05 0.141E-04
-.788E+02 0.210E+03 0.588E+02 0.105E+03 -.225E+03 -.711E+02 -.265E+02 0.157E+02 0.121E+02 0.717E-05 -.113E-04 0.412E-04
-.320E+03 0.751E+02 -.493E+02 0.354E+03 -.774E+02 0.507E+02 -.336E+02 0.215E+01 -.100E+01 0.243E-04 0.846E-04 -.494E-04
0.108E+03 -.156E+02 -.164E+03 -.112E+03 -.154E+01 0.191E+03 0.487E+01 0.169E+02 -.268E+02 -.170E-04 0.718E-04 -.565E-04
-----------------------------------------------------------------------------------------------
0.468E+02 -.260E+02 0.178E+02 0.000E+00 -.888E-14 -.853E-13 -.468E+02 0.260E+02 -.178E+02 0.108E-03 0.187E-03 -.262E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07235 9.85381 10.25019 -0.035177 -0.445776 0.341154
6.74102 11.14603 8.96117 -0.327926 0.056698 -0.165943
7.36900 12.23048 9.48562 0.105251 0.366822 0.192061
4.76155 7.60907 11.35996 -0.196012 0.141865 -0.161861
24.48365 9.99540 9.67263 -0.037414 0.120020 0.088985
3.99220 11.67296 10.52263 -0.328280 0.003197 0.100849
6.76690 11.04755 7.87416 -0.072874 -0.316421 -0.186701
7.78422 13.06753 8.89871 -0.172190 -0.311818 -0.019994
7.55549 12.24045 10.56349 -0.101711 0.363808 -0.072088
5.14124 6.63631 11.71970 0.137923 0.128441 -0.203734
4.49211 8.20295 12.25444 -0.051114 0.017706 -0.276944
3.85573 7.41060 10.74443 0.248090 0.170308 0.201816
25.36044 9.34574 9.71618 -0.135232 0.078870 -0.009378
24.02916 10.23936 8.70880 0.072878 -0.058920 0.165947
24.09277 10.44917 10.59143 0.099726 -0.140401 -0.254867
2.94869 11.35206 10.38354 -0.006882 -0.203893 0.004371
3.97916 12.47774 11.25680 0.142222 0.236693 0.340752
4.34641 12.08370 9.57957 0.251977 0.120206 -0.387210
5.79343 8.24750 10.58749 -0.350038 0.046337 -0.211407
7.68130 9.86200 10.30661 0.537671 -0.179613 0.439120
4.78100 10.58872 10.98343 0.219111 -0.194131 0.075073
-----------------------------------------------------------------------------------
total drift: 0.006893 -0.002501 0.019960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4031189592 eV
energy without entropy= -111.4147322827 energy(sigma->0) = -111.40699007
d Force = 0.4694084E-01[ 0.312E-01, 0.627E-01] d Energy = 0.4711989E-01-0.179E-03
d Force =-0.7771196E+01[-0.671E+01,-0.883E+01] d Ewald =-0.7769610E+01-0.159E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5570775E+00 (-0.1883156E+02)
number of electron 53.9999960 magnetization 1.9999998
augmentation part 2.3877251 magnetization 0.2013218
free energy = -0.110846034480E+03 energy without entropy= -0.110856110781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5046652E+00 (-0.6096093E+00)
number of electron 53.9999959 magnetization 1.9999999
augmentation part 2.4207620 magnetization 0.2044597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
0.7327
free energy = -0.111350699705E+03 energy without entropy= -0.111357831532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3050316E-01 (-0.1525947E-01)
number of electron 53.9999959 magnetization 2.0000000
augmentation part 2.4067089 magnetization 0.2057932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
1.0925 0.8381
free energy = -0.111381202868E+03 energy without entropy= -0.111390625278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1193031E-01 (-0.9283969E-02)
number of electron 53.9999960 magnetization 2.0000001
augmentation part 2.3884703 magnetization 0.2072666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
1.9094 0.8387 0.6730
free energy = -0.111369272556E+03 energy without entropy= -0.111381423905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1075396E-01 (-0.1455487E-02)
number of electron 53.9999960 magnetization 2.0000001
augmentation part 2.3910767 magnetization 0.2077301
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
2.0735 0.8804 0.8804 0.6791
free energy = -0.111380026516E+03 energy without entropy= -0.111392904771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1453615E-03 (-0.5759858E-03)
number of electron 53.9999960 magnetization 2.0000001
augmentation part 2.3941801 magnetization 0.2061314
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
2.1914 0.8401 0.8401 0.7637 0.5734
free energy = -0.111379881154E+03 energy without entropy= -0.111391755470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2590361E-02 (-0.1146124E-03)
number of electron 53.9999960 magnetization 2.0000001
augmentation part 2.3943970 magnetization 0.2059858
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
2.2879 1.0740 1.0740 0.7552 0.7552 0.6069
free energy = -0.111382471515E+03 energy without entropy= -0.111394502570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2566911E-02 (-0.5834533E-04)
number of electron 53.9999960 magnetization 2.0000001
augmentation part 2.3946636 magnetization 0.2061397
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
2.3974 1.1854 1.1854 0.8194 0.8194 0.6793 0.6336
free energy = -0.111385038426E+03 energy without entropy= -0.111397185018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 9) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1191873E-02 (-0.8489039E-05)
number of electron 53.9999960 magnetization 2.0000001
augmentation part 2.3942785 magnetization 0.2057782
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0551
2.4098 1.3269 1.3269 0.7983 0.7983 0.6597 0.5605 0.5605
free energy = -0.111386230300E+03 energy without entropy= -0.111398134848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 10) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6797360E-03 (-0.4726490E-05)
number of electron 53.9999960 magnetization 2.0000001
augmentation part 2.3946683 magnetization 0.2057824
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0917
2.4430 1.4509 1.4509 0.9495 0.9495 0.7065 0.6252 0.6250 0.6250
free energy = -0.111386910036E+03 energy without entropy= -0.111398855714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1060615E-02 (-0.4981991E-05)
number of electron 53.9999960 magnetization 2.0000000
augmentation part 2.3949492 magnetization 0.2057020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
2.3872 2.1347 1.5733 1.0941 0.8970 0.8970 0.6227 0.6227 0.6648 0.6235
free energy = -0.111387970650E+03 energy without entropy= -0.111399906107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 12) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6179093E-03 (-0.1880315E-05)
number of electron 53.9999960 magnetization 2.0000000
augmentation part 2.3948189 magnetization 0.2056508
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.9498 2.4820 1.4885 1.2981 0.8794 0.8794 0.8206 0.6891 0.6131 0.6049
0.6049
free energy = -0.111388588559E+03 energy without entropy= -0.111400505950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4436691E-03 (-0.1505920E-05)
number of electron 53.9999960 magnetization 2.0000000
augmentation part 2.3947971 magnetization 0.2056548
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
3.2726 2.4625 1.6306 1.4152 0.9013 0.9013 0.8492 0.8492 0.6105 0.6105
0.6149 0.6749
free energy = -0.111389032229E+03 energy without entropy= -0.111400947644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3100795E-03 (-0.6769790E-06)
number of electron 53.9999960 magnetization 1.9999999
augmentation part 2.3947918 magnetization 0.2056382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
4.0782 2.5383 1.8616 1.5903 0.8801 0.8801 0.9997 0.9997 0.6071 0.6071
0.7384 0.6681 0.6178
free energy = -0.111389342308E+03 energy without entropy= -0.111401250461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 15) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2694482E-03 (-0.1214238E-05)
number of electron 53.9999960 magnetization 1.9999999
augmentation part 2.3948006 magnetization 0.2056229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
5.1752 2.5796 2.1444 1.6059 1.2148 0.8929 0.8929 0.8906 0.8906 0.6081
0.6081 0.7321 0.6179 0.6593
free energy = -0.111389611756E+03 energy without entropy= -0.111401517161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1113182E-03 (-0.3532515E-06)
number of electron 53.9999960 magnetization 1.9999999
augmentation part 2.3947965 magnetization 0.2056198
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
5.8922 2.6027 2.3918 1.5516 1.5516 0.8848 0.8848 0.9919 0.9919 0.6070
0.6070 0.7706 0.7150 0.6259 0.6403
free energy = -0.111389723074E+03 energy without entropy= -0.111401626768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6570212E-04 (-0.1673423E-06)
number of electron 53.9999960 magnetization 1.9999999
augmentation part 2.3947992 magnetization 0.2056207
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
6.1729 2.8052 2.4229 1.7360 1.7360 0.8814 0.8814 0.9864 0.9864 0.9279
0.6076 0.6076 0.7886 0.6808 0.6283 0.6283
free energy = -0.111389788777E+03 energy without entropy= -0.111401692302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3371839E-04 (-0.7146233E-07)
number of electron 53.9999960 magnetization 1.9999998
augmentation part 2.3947989 magnetization 0.2056194
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
6.6479 3.0633 2.4716 1.8004 1.8004 1.1315 1.1315 0.8901 0.8901 0.9673
0.9673 0.6075 0.6075 0.7492 0.6272 0.6272 0.6737
free energy = -0.111389822495E+03 energy without entropy= -0.111401725455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2357116E-04 (-0.6040067E-07)
number of electron 53.9999960 magnetization 1.9999998
augmentation part 2.3947977 magnetization 0.2056190
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
7.2539 3.6631 2.5322 2.0579 1.6473 1.6473 0.8868 0.8868 0.9939 0.9939
1.0092 0.6075 0.6075 0.8639 0.7359 0.6653 0.6238 0.6238
free energy = -0.111389846066E+03 energy without entropy= -0.111401748956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1085293E-04 (-0.2867701E-07)
number of electron 53.9999960 magnetization 1.9999998
augmentation part 2.3947991 magnetization 0.2056213
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
7.4452 4.1631 2.5746 2.2419 1.6481 1.6481 1.0972 1.0972 0.8925 0.8925
0.9604 0.9604 0.6075 0.6075 0.7593 0.7180 0.6642 0.6208 0.6208
free energy = -0.111389856919E+03 energy without entropy= -0.111401760621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5262029E-05 (-0.1094830E-07)
number of electron 53.9999960 magnetization 1.9999998
augmentation part 2.3947991 magnetization 0.2056213
free energy = -0.111389862181E+03 energy without entropy= -0.111401765874E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1229 2 -59.2242 3 -59.1787 4 -59.5549 5 -58.7314
6 -59.7748 7 -42.5424 8 -42.2042 9 -41.8330 10 -41.9030
11 -41.8034 12 -41.7796 13 -42.1871 14 -42.1672 15 -42.1307
16 -41.9851 17 -42.0325 18 -42.1990 19 -80.3552 20 -79.5509
21 -80.7585
E-fermi : -5.4168 XC(G=0): -0.2827 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5300 1.00000
2 -24.7675 1.00000
3 -23.3101 1.00000
4 -19.2282 1.00000
5 -17.1527 1.00000
6 -16.9048 1.00000
7 -16.7366 1.00000
8 -14.3066 1.00000
9 -13.0516 1.00000
10 -12.0504 1.00000
11 -11.6844 1.00000
12 -11.1009 1.00000
13 -10.9284 1.00000
14 -10.6337 1.00000
15 -10.3889 1.00000
16 -10.2686 1.00000
17 -10.2605 1.00000
18 -10.2268 1.00000
19 -9.1761 1.00000
20 -8.6066 1.00000
21 -8.0398 1.00000
22 -7.5539 1.00000
23 -7.3588 1.00000
24 -7.0045 1.00000
25 -6.7545 1.00000
26 -6.3640 1.00000
27 -5.6054 1.01817
28 -5.5707 0.98183
29 -1.5594 -0.00000
30 -1.0207 -0.00000
31 -0.5479 -0.00000
32 -0.4324 -0.00000
33 -0.2234 -0.00000
34 -0.1714 -0.00000
35 0.0368 0.00000
36 0.1273 0.00000
37 0.2383 0.00000
38 0.2767 0.00000
39 0.2914 0.00000
40 0.2951 0.00000
41 0.3333 0.00000
42 0.3964 0.00000
43 0.4568 0.00000
44 0.4963 0.00000
45 0.5249 0.00000
46 0.5338 0.00000
47 0.5642 0.00000
48 0.5789 0.00000
49 0.6207 0.00000
50 0.6424 0.00000
51 0.6473 0.00000
52 0.7152 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5051 1.00000
2 -24.7395 1.00000
3 -22.4627 1.00000
4 -18.9534 1.00000
5 -17.1399 1.00000
6 -16.7231 1.00000
7 -15.9525 1.00000
8 -14.1264 1.00000
9 -13.0066 1.00000
10 -11.9557 1.00000
11 -11.5998 1.00000
12 -11.0711 1.00000
13 -10.9100 1.00000
14 -10.6205 1.00000
15 -10.3744 1.00000
16 -10.0801 1.00000
17 -10.0220 1.00000
18 -9.9887 1.00000
19 -8.9874 1.00000
20 -8.0667 1.00000
21 -7.8151 1.00000
22 -7.3685 1.00000
23 -7.2672 1.00000
24 -6.8510 1.00000
25 -6.6185 1.00000
26 -6.1718 1.00000
27 -4.2582 -0.00000
28 -2.9228 -0.00000
29 -1.1574 -0.00000
30 -0.8626 -0.00000
31 -0.4349 -0.00000
32 -0.2632 -0.00000
33 -0.1986 -0.00000
34 -0.1207 -0.00000
35 0.0630 0.00000
36 0.1458 0.00000
37 0.2491 0.00000
38 0.2972 0.00000
39 0.3249 0.00000
40 0.3490 0.00000
41 0.3919 0.00000
42 0.4643 0.00000
43 0.4789 0.00000
44 0.5358 0.00000
45 0.5466 0.00000
46 0.5537 0.00000
47 0.5724 0.00000
48 0.6018 0.00000
49 0.6320 0.00000
50 0.6535 0.00000
51 0.6654 0.00000
52 0.7419 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.004 -0.005 -0.018 -0.008 -0.009 -0.033
27.456 38.321 -0.006 -0.007 -0.025 -0.011 -0.012 -0.046
-0.004 -0.006 4.356 0.002 0.000 8.127 0.004 0.001
-0.005 -0.007 0.002 4.360 0.001 0.004 8.134 0.001
-0.018 -0.025 0.000 0.001 4.357 0.001 0.001 8.129
-0.008 -0.011 8.127 0.004 0.001 15.172 0.008 0.002
-0.009 -0.012 0.004 8.134 0.001 0.008 15.185 0.002
-0.033 -0.046 0.001 0.001 8.129 0.002 0.002 15.176
pseudopotential strength for first ion, spin component: 2
19.672 27.453 -0.004 -0.002 -0.016 -0.008 -0.004 -0.029
27.453 38.318 -0.006 -0.003 -0.022 -0.011 -0.005 -0.041
-0.004 -0.006 4.356 0.003 0.001 8.126 0.005 0.001
-0.002 -0.003 0.003 4.357 -0.000 0.005 8.130 -0.000
-0.016 -0.022 0.001 -0.000 4.358 0.001 -0.000 8.130
-0.008 -0.011 8.126 0.005 0.001 15.171 0.010 0.002
-0.004 -0.005 0.005 8.130 -0.000 0.010 15.177 -0.000
-0.029 -0.041 0.001 -0.000 8.130 0.002 -0.000 15.178
total augmentation occupancy for first ion, spin component: 1
11.235 -5.810 -0.288 1.057 0.940 0.133 -0.447 -0.401
-5.810 3.209 0.267 -0.713 -0.512 -0.105 0.283 0.223
-0.288 0.267 5.513 -0.504 -0.222 -1.763 0.132 0.080
1.057 -0.713 -0.504 3.351 -1.011 0.135 -0.928 0.394
0.940 -0.512 -0.222 -1.011 6.728 0.082 0.394 -2.223
0.133 -0.105 -1.763 0.135 0.082 0.587 -0.036 -0.031
-0.447 0.283 0.132 -0.928 0.394 -0.036 0.272 -0.147
-0.401 0.223 0.080 0.394 -2.223 -0.031 -0.147 0.771
total augmentation occupancy for first ion, spin component: 2
0.054 -0.039 0.009 -0.016 0.014 -0.005 0.009 -0.009
-0.039 0.031 -0.004 -0.013 -0.027 0.003 -0.003 0.009
0.009 -0.004 0.002 -0.013 0.000 -0.004 0.002 -0.002
-0.016 -0.013 -0.013 0.048 0.013 0.003 -0.008 0.000
0.014 -0.027 0.000 0.013 0.018 -0.002 -0.000 -0.015
-0.005 0.003 -0.004 0.003 -0.002 0.002 -0.001 0.001
0.009 -0.003 0.002 -0.008 -0.000 -0.001 0.003 -0.001
-0.009 0.009 -0.002 0.000 -0.015 0.001 -0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.12749 1996.85893 626.65410 116.45154 -487.95688 -407.19502
Hartree 1687.25535 2525.19271 1398.30715 95.29924 -377.53507 -318.65187
E(xc) -214.59942 -214.13059 -214.13746 0.05695 -0.14138 -0.13417
Local -3327.85664 -5085.43551 -2588.27511 -216.16950 854.22821 722.96582
n-local -85.92141 -87.54093 -94.88525 -1.50271 -5.93392 -2.22759
augment 14.31480 14.02890 14.90892 0.60777 1.69624 0.36408
Kinetic 853.18337 846.77713 853.14815 5.31319 17.35038 5.84877
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5523114 -3.3052287 -3.3353642 0.0564822 1.7075782 0.9700134
in kB -0.4742861 -0.4412969 -0.4453204 0.0075412 0.2279869 0.1295111
external PRESSURE = -0.4536345 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.129E+02 0.161E+02 0.561E+02 -.597E+01 -.141E+02 -.547E+02 -.674E+01 -.292E+01 -.467E+00 0.907E-05 -.161E-04 -.208E-04
0.558E+01 -.883E+01 0.171E+03 -.977E+01 0.682E+01 -.171E+03 0.341E+01 0.147E+01 -.846E+00 -.215E-05 -.541E-04 -.556E-05
-.110E+03 -.192E+03 0.243E+02 0.111E+03 0.194E+03 -.226E+02 -.250E+00 -.320E+00 -.249E+00 0.151E-04 -.131E-04 -.138E-04
0.113E+03 0.156E+03 -.933E+02 -.117E+03 -.159E+03 0.969E+02 0.439E+01 0.305E+01 -.402E+01 -.299E-04 -.171E-04 0.263E-04
0.130E+02 -.422E+01 0.152E+01 -.129E+02 0.453E+01 -.149E+01 -.314E+00 -.328E+00 0.107E+00 -.668E-04 -.810E-04 0.386E-05
0.160E+03 -.149E+03 0.209E+02 -.164E+03 0.154E+03 -.231E+02 0.355E+01 -.499E+01 0.243E+01 0.601E-05 -.358E-04 -.330E-04
-.901E+01 0.308E+01 0.859E+02 0.940E+01 -.416E+01 -.923E+02 -.550E+00 0.608E+00 0.580E+01 0.599E-05 -.974E-05 -.157E-04
-.389E+02 -.596E+02 0.359E+02 0.409E+02 0.628E+02 -.385E+02 -.241E+01 -.380E+01 0.285E+01 0.443E-05 -.337E-05 -.109E-04
-.313E+02 -.408E+02 -.561E+02 0.319E+02 0.413E+02 0.605E+02 -.788E+00 -.617E-01 -.533E+01 -.976E-06 -.884E-05 -.106E-04
-.111E+02 0.769E+02 -.314E+02 0.135E+02 -.821E+02 0.331E+02 -.202E+01 0.509E+01 -.183E+01 0.244E-05 -.713E-05 -.247E-05
0.299E+02 -.336E+01 -.716E+02 -.313E+02 0.644E+01 0.761E+02 0.122E+01 -.303E+01 -.460E+01 -.215E-05 -.234E-05 -.967E-05
0.673E+02 0.378E+02 0.236E+02 -.717E+02 -.387E+02 -.263E+02 0.450E+01 0.119E+01 0.285E+01 0.379E-05 -.147E-06 0.536E-05
-.330E+02 0.318E+02 -.190E+01 0.372E+02 -.352E+02 0.215E+01 -.435E+01 0.363E+01 -.264E+00 -.115E-04 -.234E-04 0.136E-05
0.255E+02 -.898E+01 0.437E+02 -.279E+02 0.996E+01 -.484E+02 0.255E+01 -.101E+01 0.494E+01 -.156E-04 -.172E-04 -.504E-05
0.227E+02 -.184E+02 -.415E+02 -.247E+02 0.203E+02 0.459E+02 0.219E+01 -.206E+01 -.471E+01 -.158E-04 -.155E-04 0.679E-05
0.828E+02 0.532E+00 0.110E+02 -.879E+02 -.243E+01 -.117E+02 0.524E+01 0.163E+01 0.769E+00 0.119E-04 -.927E-05 -.892E-06
0.247E+02 -.691E+02 -.422E+02 -.248E+02 0.735E+02 0.460E+02 0.370E+00 -.440E+01 -.355E+01 0.395E-05 -.659E-05 -.936E-05
0.136E+02 -.482E+02 0.595E+02 -.115E+02 0.504E+02 -.650E+02 -.169E+01 -.221E+01 0.510E+01 0.578E-05 -.354E-05 -.623E-05
-.688E+02 0.207E+03 0.761E+02 0.940E+02 -.222E+03 -.904E+02 -.256E+02 0.152E+02 0.140E+02 0.737E-04 -.163E-04 0.826E-04
-.320E+03 0.717E+02 -.670E+02 0.353E+03 -.738E+02 0.700E+02 -.328E+02 0.189E+01 -.245E+01 -.174E-04 -.106E-03 -.172E-03
0.995E+02 -.215E+02 -.185E+03 -.102E+03 0.697E+01 0.215E+03 0.251E+01 0.144E+02 -.302E+02 -.661E-04 -.181E-03 -.184E-03
-----------------------------------------------------------------------------------------------
0.476E+02 -.231E+02 0.196E+02 0.426E-13 -.176E-12 -.284E-13 -.476E+02 0.231E+02 -.196E+02 -.862E-04 -.627E-03 -.373E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04522 9.88988 10.24893 0.219722 -0.880314 0.910064
6.71479 11.12139 8.97720 -0.783924 -0.536433 -0.952794
7.34192 12.19794 9.45763 1.024586 1.641045 1.457443
4.77759 7.59572 11.32852 -0.206972 0.465946 -0.396151
24.51298 10.03209 9.66715 -0.190403 -0.022656 0.131208
3.99906 11.69540 10.54784 -0.618998 0.184168 0.223361
6.80396 10.99827 7.90746 -0.168394 -0.465751 -0.598101
7.84233 12.99028 8.84473 -0.413830 -0.643154 0.267625
7.48735 12.24900 10.56897 -0.196667 0.466728 -0.897349
5.17249 6.63555 11.66800 0.392859 -0.157498 -0.063245
4.53747 8.19100 12.22383 -0.165765 0.039392 -0.136642
3.86108 7.36644 10.74572 0.143965 0.266195 0.130873
25.35276 9.33142 9.71779 -0.163149 0.181276 -0.018571
24.01883 10.22718 8.70796 0.157795 -0.027731 0.249109
24.08234 10.43790 10.59542 0.192006 -0.131676 -0.365804
2.95981 11.35267 10.39681 0.096367 -0.266679 0.104588
3.93971 12.54184 11.24417 0.213980 -0.008775 0.245202
4.33184 12.09215 9.59094 0.396106 0.044674 -0.380944
5.76974 8.26188 10.51875 -0.451931 0.155770 -0.261334
7.65979 9.89775 10.39735 0.410627 -0.236380 0.542415
4.81675 10.65335 11.06581 0.112020 -0.068146 -0.190952
-----------------------------------------------------------------------------------
total drift: 0.010157 0.004093 -0.005138
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3898621811 eV
energy without entropy= -111.4017658741 energy(sigma->0) = -111.39383008
d Force =-0.1735977E-01[-0.971E-01, 0.624E-01] d Energy =-0.1325678E-01-0.410E-02
d Force =-0.9288378E+01[-0.515E+01,-0.134E+02] d Ewald =-0.9262562E+01-0.258E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1417275E+00 (-0.7055428E+01)
number of electron 54.0000044 magnetization 1.9999998
augmentation part 2.3939840 magnetization 0.1964739
free energy = -0.111248129393E+03 energy without entropy= -0.111260917342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1375202E+00 (-0.1910598E+00)
number of electron 54.0000045 magnetization 1.9999998
augmentation part 2.4153289 magnetization 0.1989179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6784
0.6784
free energy = -0.111385649621E+03 energy without entropy= -0.111398470009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1961470E-01 (-0.6213591E-02)
number of electron 54.0000044 magnetization 1.9999997
augmentation part 2.4002487 magnetization 0.2000528
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8384
0.9478 0.7289
free energy = -0.111405264323E+03 energy without entropy= -0.111416989354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2855065E-02 (-0.1919040E-02)
number of electron 54.0000044 magnetization 1.9999997
augmentation part 2.3956830 magnetization 0.1988169
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9921
1.3656 0.8054 0.8054
free energy = -0.111408119387E+03 energy without entropy= -0.111419775032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2990646E-02 (-0.1986004E-02)
number of electron 54.0000044 magnetization 1.9999997
augmentation part 2.4016019 magnetization 0.2001654
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0446
2.1910 0.8026 0.5924 0.5924
free energy = -0.111411110033E+03 energy without entropy= -0.111423655162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1881226E-02 (-0.3791027E-03)
number of electron 54.0000044 magnetization 1.9999996
augmentation part 2.3984312 magnetization 0.1999109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0181
2.2651 0.7519 0.7519 0.6608 0.6608
free energy = -0.111412991260E+03 energy without entropy= -0.111424812836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9343037E-03 (-0.1020234E-03)
number of electron 54.0000044 magnetization 1.9999996
augmentation part 2.3968126 magnetization 0.1992044
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
2.2884 0.9640 0.9640 0.6542 0.5924 0.5924
free energy = -0.111413925563E+03 energy without entropy= -0.111425543525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8434557E-03 (-0.1466994E-04)
number of electron 54.0000044 magnetization 1.9999996
augmentation part 2.3975927 magnetization 0.1995148
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
2.3445 1.2244 1.2244 0.5781 0.5781 0.6742 0.6742
free energy = -0.111414769019E+03 energy without entropy= -0.111426471420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5778198E-03 (-0.5359390E-05)
number of electron 54.0000044 magnetization 1.9999996
augmentation part 2.3976039 magnetization 0.1995519
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0963
2.4682 1.8571 0.9649 0.9649 0.5789 0.5789 0.7212 0.6363
free energy = -0.111415346839E+03 energy without entropy= -0.111427037529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4383474E-03 (-0.1540309E-05)
number of electron 54.0000044 magnetization 1.9999995
augmentation part 2.3976863 magnetization 0.1994972
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
2.5155 1.8470 1.0474 0.8801 0.8801 0.5816 0.5816 0.7075 0.6212
free energy = -0.111415785186E+03 energy without entropy= -0.111427469863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2203683E-03 (-0.5167989E-06)
number of electron 54.0000044 magnetization 1.9999995
augmentation part 2.3977100 magnetization 0.1994991
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0934
2.4879 1.6847 1.4725 1.2197 0.5784 0.5784 0.7988 0.7988 0.6990 0.6154
free energy = -0.111416005554E+03 energy without entropy= -0.111427694884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2999352E-03 (-0.7947522E-06)
number of electron 54.0000044 magnetization 1.9999995
augmentation part 2.3976815 magnetization 0.1995111
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
2.4322 2.4322 1.4153 1.4153 0.8607 0.8607 0.5806 0.5806 0.7879 0.6684
0.6177
free energy = -0.111416305490E+03 energy without entropy= -0.111427995910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2356638E-03 (-0.8426085E-06)
number of electron 54.0000044 magnetization 1.9999994
augmentation part 2.3976753 magnetization 0.1995088
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
2.9642 2.4309 1.5027 1.5027 0.5803 0.5803 0.8452 0.8452 0.9489 0.8353
0.6203 0.6556
free energy = -0.111416541153E+03 energy without entropy= -0.111428229519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1383420E-03 (-0.5090099E-06)
number of electron 54.0000044 magnetization 1.9999994
augmentation part 2.3976724 magnetization 0.1995177
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
3.9011 2.5040 1.4639 1.4639 1.2579 1.0240 0.5804 0.5804 0.8255 0.8255
0.7094 0.6212 0.6591
free energy = -0.111416679495E+03 energy without entropy= -0.111428369706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7901796E-04 (-0.2967755E-06)
number of electron 54.0000044 magnetization 1.9999994
augmentation part 2.3976696 magnetization 0.1995310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
4.4960 2.5376 1.4805 1.4805 1.2324 1.2324 0.5805 0.5805 0.8347 0.8347
0.8968 0.7069 0.6234 0.6454
free energy = -0.111416758513E+03 energy without entropy= -0.111428451275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5630691E-04 (-0.2152001E-06)
number of electron 54.0000044 magnetization 1.9999994
augmentation part 2.3976734 magnetization 0.1995354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
5.7034 2.5562 2.0542 1.5121 1.5121 1.0956 1.0956 0.8443 0.8443 0.5805
0.5805 0.7597 0.6907 0.6237 0.6237
free energy = -0.111416814820E+03 energy without entropy= -0.111428508235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3559546E-04 (-0.1352019E-06)
number of electron 54.0000044 magnetization 1.9999994
augmentation part 2.3976741 magnetization 0.1995330
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
6.2432 2.6310 2.3310 1.5475 1.5475 1.0243 1.0243 0.5805 0.5805 0.8711
0.8711 0.9385 0.7615 0.6713 0.6216 0.6216
free energy = -0.111416850416E+03 energy without entropy= -0.111428543077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1619991E-04 (-0.4904223E-07)
number of electron 54.0000044 magnetization 1.9999994
augmentation part 2.3976716 magnetization 0.1995317
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4829
6.7652 2.8461 2.4302 1.6665 1.6665 1.2175 1.2175 0.5805 0.5805 0.8603
0.8603 0.9898 0.8852 0.7325 0.6703 0.6205 0.6205
free energy = -0.111416866616E+03 energy without entropy= -0.111428559125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1821507E-04 (-0.4981000E-07)
number of electron 54.0000044 magnetization 1.9999993
augmentation part 2.3976682 magnetization 0.1995316
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
7.2968 3.3894 2.5018 1.9103 1.4980 1.4980 1.0568 1.0568 1.0757 0.8595
0.8595 0.5805 0.5805 0.7764 0.7014 0.6616 0.6180 0.6180
free energy = -0.111416884831E+03 energy without entropy= -0.111428577416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6487036E-05 (-0.1743443E-07)
number of electron 54.0000044 magnetization 1.9999993
augmentation part 2.3976682 magnetization 0.1995316
free energy = -0.111416891318E+03 energy without entropy= -0.111428583955E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1618 2 -59.3072 3 -59.1706 4 -59.5677 5 -58.6436
6 -59.7927 7 -42.5344 8 -42.2962 9 -42.0156 10 -41.8378
11 -41.7758 12 -41.7710 13 -42.1407 14 -42.1230 15 -42.0901
16 -42.0427 17 -42.1082 18 -42.2168 19 -80.3792 20 -79.5857
21 -80.8025
E-fermi : -5.3385 XC(G=0): -0.2807 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5930 1.00000
2 -24.8108 1.00000
3 -23.3522 1.00000
4 -19.1491 1.00000
5 -17.2106 1.00000
6 -16.8553 1.00000
7 -16.7222 1.00000
8 -14.3764 1.00000
9 -13.0794 1.00000
10 -12.0534 1.00000
11 -11.6817 1.00000
12 -11.1577 1.00000
13 -11.0023 1.00000
14 -10.6506 1.00000
15 -10.3901 1.00000
16 -10.2697 1.00000
17 -10.2148 1.00000
18 -10.1844 1.00000
19 -9.2880 1.00000
20 -8.6157 1.00000
21 -8.0254 1.00000
22 -7.5310 1.00000
23 -7.3885 1.00000
24 -7.0100 1.00000
25 -6.7875 1.00000
26 -6.4316 1.00000
27 -5.5172 1.01028
28 -5.4983 0.98972
29 -1.6007 -0.00000
30 -1.0772 -0.00000
31 -0.5398 -0.00000
32 -0.4344 -0.00000
33 -0.2431 -0.00000
34 -0.1893 -0.00000
35 0.0111 0.00000
36 0.1276 0.00000
37 0.2390 0.00000
38 0.2756 0.00000
39 0.3051 0.00000
40 0.3111 0.00000
41 0.3347 0.00000
42 0.4102 0.00000
43 0.4586 0.00000
44 0.5007 0.00000
45 0.5205 0.00000
46 0.5467 0.00000
47 0.5551 0.00000
48 0.5722 0.00000
49 0.6141 0.00000
50 0.6220 0.00000
51 0.6488 0.00000
52 0.7114 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5658 1.00000
2 -24.7849 1.00000
3 -22.5445 1.00000
4 -18.8782 1.00000
5 -17.1978 1.00000
6 -16.7082 1.00000
7 -15.8970 1.00000
8 -14.1897 1.00000
9 -13.0366 1.00000
10 -11.9659 1.00000
11 -11.5847 1.00000
12 -11.1276 1.00000
13 -10.9828 1.00000
14 -10.6386 1.00000
15 -10.3678 1.00000
16 -10.0860 1.00000
17 -9.9751 1.00000
18 -9.9450 1.00000
19 -9.0857 1.00000
20 -8.1287 1.00000
21 -7.7889 1.00000
22 -7.3754 1.00000
23 -7.2433 1.00000
24 -6.8644 1.00000
25 -6.6489 1.00000
26 -6.2593 1.00000
27 -4.2420 -0.00000
28 -2.8475 -0.00000
29 -1.1864 -0.00000
30 -0.9125 -0.00000
31 -0.4465 -0.00000
32 -0.2562 -0.00000
33 -0.2120 -0.00000
34 -0.1275 -0.00000
35 0.0446 0.00000
36 0.1468 0.00000
37 0.2523 0.00000
38 0.2975 0.00000
39 0.3225 0.00000
40 0.3547 0.00000
41 0.3921 0.00000
42 0.4691 0.00000
43 0.4725 0.00000
44 0.5200 0.00000
45 0.5447 0.00000
46 0.5615 0.00000
47 0.5676 0.00000
48 0.6046 0.00000
49 0.6411 0.00000
50 0.6456 0.00000
51 0.6699 0.00000
52 0.7370 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.003 -0.004 -0.017 -0.006 -0.007 -0.032
27.461 38.329 -0.005 -0.005 -0.024 -0.009 -0.010 -0.045
-0.003 -0.005 4.356 0.002 0.000 8.128 0.005 0.001
-0.004 -0.005 0.002 4.360 0.001 0.005 8.135 0.001
-0.017 -0.024 0.000 0.001 4.357 0.001 0.001 8.130
-0.006 -0.009 8.128 0.005 0.001 15.173 0.008 0.001
-0.007 -0.010 0.005 8.135 0.001 0.008 15.186 0.002
-0.032 -0.045 0.001 0.001 8.130 0.001 0.002 15.177
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.004 -0.001 -0.015 -0.007 -0.002 -0.028
27.458 38.324 -0.005 -0.001 -0.021 -0.009 -0.003 -0.039
-0.004 -0.005 4.356 0.003 0.001 8.126 0.006 0.001
-0.001 -0.001 0.003 4.357 -0.000 0.006 8.130 -0.000
-0.015 -0.021 0.001 -0.000 4.358 0.001 -0.000 8.131
-0.007 -0.009 8.126 0.006 0.001 15.171 0.011 0.002
-0.002 -0.003 0.006 8.130 -0.000 0.011 15.177 -0.001
-0.028 -0.039 0.001 -0.000 8.131 0.002 -0.001 15.179
total augmentation occupancy for first ion, spin component: 1
11.284 -5.851 -0.403 1.073 0.881 0.177 -0.447 -0.379
-5.851 3.241 0.326 -0.715 -0.474 -0.128 0.280 0.210
-0.403 0.326 5.484 -0.548 -0.263 -1.753 0.154 0.095
1.073 -0.715 -0.548 3.200 -1.065 0.158 -0.878 0.417
0.881 -0.474 -0.263 -1.065 6.927 0.097 0.417 -2.299
0.177 -0.128 -1.753 0.158 0.097 0.584 -0.046 -0.036
-0.447 0.280 0.154 -0.878 0.417 -0.046 0.256 -0.156
-0.379 0.210 0.095 0.417 -2.299 -0.036 -0.156 0.800
total augmentation occupancy for first ion, spin component: 2
0.064 -0.046 0.012 -0.019 0.015 -0.006 0.011 -0.009
-0.046 0.037 -0.005 -0.012 -0.029 0.004 -0.004 0.009
0.012 -0.005 0.004 -0.016 -0.001 -0.005 0.003 -0.002
-0.019 -0.012 -0.016 0.053 0.013 0.004 -0.009 0.001
0.015 -0.029 -0.001 0.013 0.022 -0.002 0.000 -0.017
-0.006 0.004 -0.005 0.004 -0.002 0.002 -0.001 0.001
0.011 -0.004 0.003 -0.009 0.000 -0.001 0.003 -0.001
-0.009 0.009 -0.002 0.001 -0.017 0.001 -0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1085.49408 2000.42031 602.07489 109.63160 -507.22195 -414.48750
Hartree 1696.67422 2528.20613 1380.48159 92.46808 -392.24313 -324.61753
E(xc) -214.61155 -214.11302 -214.14538 0.04527 -0.17629 -0.12421
Local -3352.79137 -5092.45864 -2545.97980 -207.16824 888.24289 736.33096
n-local -85.52653 -87.85768 -95.52199 -1.69603 -5.65241 -2.28109
augment 14.24223 14.09376 15.03266 0.62898 1.63443 0.37642
Kinetic 852.01275 847.23007 853.78583 5.84415 16.81293 5.56754
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5620305 -3.5349234 -3.3280655 -0.2461936 1.3964715 0.7645999
in kB -0.4755837 -0.4719645 -0.4443459 -0.0328705 0.1864496 0.1020854
external PRESSURE = -0.4639647 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.851E+01 0.131E+02 0.538E+02 -.172E+01 -.116E+02 -.525E+02 -.673E+01 -.204E+01 -.760E+00 -.641E-04 -.198E-04 0.111E-04
0.344E+01 -.117E+02 0.169E+03 -.748E+01 0.101E+02 -.169E+03 0.352E+01 0.139E+01 -.589E+00 0.151E-04 0.101E-03 0.219E-05
-.108E+03 -.188E+03 0.207E+02 0.109E+03 0.189E+03 -.194E+02 -.580E+00 -.425E+00 -.517E+00 -.199E-04 0.942E-05 -.113E-04
0.115E+03 0.156E+03 -.939E+02 -.120E+03 -.159E+03 0.975E+02 0.453E+01 0.296E+01 -.384E+01 0.274E-04 0.161E-04 -.417E-04
0.158E+02 -.468E+00 0.101E+01 -.158E+02 0.550E+00 -.963E+00 -.553E-01 -.133E-01 0.579E-01 0.527E-04 0.729E-04 -.330E-05
0.159E+03 -.152E+03 0.202E+02 -.164E+03 0.157E+03 -.224E+02 0.363E+01 -.525E+01 0.235E+01 0.386E-05 -.408E-04 0.141E-04
-.696E+01 0.170E+01 0.853E+02 0.717E+01 -.260E+01 -.914E+02 -.313E+00 0.531E+00 0.574E+01 -.362E-05 0.132E-04 0.150E-04
-.366E+02 -.618E+02 0.352E+02 0.386E+02 0.654E+02 -.380E+02 -.225E+01 -.407E+01 0.289E+01 -.116E-04 -.937E-05 0.133E-04
-.325E+02 -.390E+02 -.571E+02 0.333E+02 0.393E+02 0.623E+02 -.962E+00 0.343E-01 -.555E+01 -.897E-06 0.832E-05 -.178E-04
-.101E+02 0.765E+02 -.319E+02 0.123E+02 -.814E+02 0.336E+02 -.193E+01 0.499E+01 -.185E+01 -.645E-06 -.383E-05 0.597E-05
0.309E+02 -.363E+01 -.714E+02 -.323E+02 0.665E+01 0.757E+02 0.130E+01 -.299E+01 -.454E+01 -.638E-05 0.620E-06 0.140E-04
0.673E+02 0.371E+02 0.246E+02 -.715E+02 -.379E+02 -.273E+02 0.445E+01 0.108E+01 0.294E+01 -.148E-04 -.133E-05 -.899E-05
-.340E+02 0.307E+02 -.174E+01 0.384E+02 -.340E+02 0.197E+01 -.450E+01 0.349E+01 -.243E+00 0.169E-04 0.159E-04 -.110E-05
0.246E+02 -.102E+02 0.440E+02 -.270E+02 0.113E+02 -.488E+02 0.244E+01 -.117E+01 0.500E+01 0.104E-04 0.184E-04 -.375E-05
0.218E+02 -.197E+02 -.415E+02 -.238E+02 0.218E+02 0.459E+02 0.208E+01 -.223E+01 -.473E+01 0.106E-04 0.185E-04 0.176E-05
0.831E+02 -.411E+00 0.106E+02 -.884E+02 -.141E+01 -.113E+02 0.530E+01 0.159E+01 0.731E+00 -.198E-04 -.188E-05 -.566E-05
0.233E+02 -.686E+02 -.442E+02 -.233E+02 0.731E+02 0.483E+02 0.220E+00 -.435E+01 -.375E+01 -.838E-05 0.522E-05 0.506E-05
0.128E+02 -.489E+02 0.590E+02 -.107E+02 0.512E+02 -.645E+02 -.179E+01 -.225E+01 0.506E+01 -.519E-05 -.162E-06 -.665E-05
-.749E+02 0.209E+03 0.657E+02 0.101E+03 -.224E+03 -.788E+02 -.261E+02 0.155E+02 0.128E+02 -.472E-04 -.481E-05 -.821E-04
-.320E+03 0.738E+02 -.563E+02 0.354E+03 -.760E+02 0.584E+02 -.333E+02 0.205E+01 -.158E+01 -.121E-04 0.312E-04 0.810E-04
0.104E+03 -.179E+02 -.173E+03 -.108E+03 0.180E+01 0.201E+03 0.397E+01 0.160E+02 -.282E+02 -.490E-06 0.604E-04 0.776E-04
-----------------------------------------------------------------------------------------------
0.471E+02 -.248E+02 0.186E+02 0.711E-13 0.178E-14 0.284E-13 -.471E+02 0.248E+02 -.185E+02 -.782E-04 0.290E-03 0.588E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06174 9.86792 10.24970 0.062451 -0.598271 0.536447
6.73076 11.13639 8.96744 -0.508924 -0.175258 -0.450308
7.35841 12.21775 9.47467 0.452835 0.838046 0.705914
4.76783 7.60384 11.34766 -0.197821 0.266126 -0.252650
24.49512 10.00976 9.67049 -0.094679 0.069235 0.104023
3.99488 11.68174 10.53249 -0.443948 0.068373 0.142899
6.78139 11.02827 7.88719 -0.110150 -0.371124 -0.363146
7.80695 13.03731 8.87759 -0.249006 -0.428616 0.073929
7.52883 12.24380 10.56563 -0.150094 0.408234 -0.398516
5.15347 6.63601 11.69947 0.236003 0.016706 -0.147196
4.50985 8.19828 12.24247 -0.097973 0.026484 -0.221847
3.85782 7.39333 10.74494 0.202579 0.206187 0.169954
25.35744 9.34014 9.71681 -0.138323 0.110641 -0.013392
24.02512 10.23460 8.70847 0.100703 -0.046421 0.188323
24.08869 10.44476 10.59299 0.131112 -0.135178 -0.290792
2.95304 11.35230 10.38873 0.032116 -0.229677 0.040158
3.96373 12.50282 11.25186 0.168040 0.154993 0.310346
4.34071 12.08700 9.58402 0.308270 0.091087 -0.389079
5.78416 8.25312 10.56060 -0.385473 0.081563 -0.233911
7.67289 9.87599 10.34211 0.506624 -0.206116 0.494211
4.79499 10.61401 11.01566 0.175656 -0.147016 -0.005368
-----------------------------------------------------------------------------------
total drift: -0.001391 0.003358 0.033606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4168913177 eV
energy without entropy= -111.4285839546 energy(sigma->0) = -111.42078886
d Force = 0.2764629E-01[-0.385E-02, 0.591E-01] d Energy = 0.2702914E-01 0.617E-03
d Force = 0.4657845E+01[ 0.618E+01, 0.313E+01] d Ewald = 0.4651285E+01 0.656E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8526239E-02 (-0.1232456E+01)
number of electron 54.0000023 magnetization 1.9999994
augmentation part 2.3974113 magnetization 0.2015925
free energy = -0.111425411070E+03 energy without entropy= -0.111437445983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1971283E-01 (-0.2953290E-01)
number of electron 54.0000023 magnetization 1.9999994
augmentation part 2.3982172 magnetization 0.2022859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7548
0.7548
free energy = -0.111445123901E+03 energy without entropy= -0.111457032661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5833561E-02 (-0.6514033E-03)
number of electron 54.0000023 magnetization 1.9999994
augmentation part 2.3970086 magnetization 0.2019237
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9851
1.1874 0.7827
free energy = -0.111450957463E+03 energy without entropy= -0.111462682230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3297221E-03 (-0.3418508E-03)
number of electron 54.0000023 magnetization 1.9999994
augmentation part 2.3972453 magnetization 0.2020313
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
1.8940 0.7947 0.5967
free energy = -0.111451287185E+03 energy without entropy= -0.111463241766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1375797E-02 (-0.1017888E-03)
number of electron 54.0000023 magnetization 1.9999994
augmentation part 2.3960821 magnetization 0.2020516
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0943
2.2172 0.7363 0.7363 0.6876
free energy = -0.111452662981E+03 energy without entropy= -0.111464461051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3808646E-03 (-0.1896889E-04)
number of electron 54.0000023 magnetization 1.9999994
augmentation part 2.3964160 magnetization 0.2018013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
2.2403 0.7707 0.7707 0.7452 0.6976
free energy = -0.111453043846E+03 energy without entropy= -0.111464768747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2062896E-03 (-0.4036561E-05)
number of electron 54.0000023 magnetization 1.9999995
augmentation part 2.3969049 magnetization 0.2019179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
2.2934 1.0936 1.0936 0.6668 0.5931 0.5931
free energy = -0.111453250136E+03 energy without entropy= -0.111465048439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2071372E-03 (-0.1581709E-05)
number of electron 54.0000023 magnetization 1.9999995
augmentation part 2.3967138 magnetization 0.2018684
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.4312 1.3468 1.3468 0.7548 0.6577 0.6047 0.6047
free energy = -0.111453457273E+03 energy without entropy= -0.111465217010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1826172E-03 (-0.7437802E-06)
number of electron 54.0000023 magnetization 1.9999995
augmentation part 2.3966524 magnetization 0.2018478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
2.4996 1.7473 1.1091 0.9621 0.5928 0.5928 0.7143 0.6173
free energy = -0.111453639890E+03 energy without entropy= -0.111465391899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8671800E-04 (-0.2550069E-06)
number of electron 54.0000023 magnetization 1.9999995
augmentation part 2.3967125 magnetization 0.2018725
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
2.5051 1.8123 1.0472 1.0472 0.8851 0.5881 0.5881 0.7013 0.6270
free energy = -0.111453726608E+03 energy without entropy= -0.111465489280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5750802E-04 (-0.1042736E-06)
number of electron 54.0000023 magnetization 1.9999995
augmentation part 2.3967177 magnetization 0.2018660
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
2.5116 2.0468 1.2693 1.2693 0.5851 0.5851 0.7676 0.7676 0.6870 0.6191
free energy = -0.111453784116E+03 energy without entropy= -0.111465544065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.8421483E-04 (-0.1749065E-06)
number of electron 54.0000023 magnetization 1.9999995
augmentation part 2.3967201 magnetization 0.2018539
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
2.9979 2.5049 1.4528 1.4528 0.8472 0.8472 0.5889 0.5889 0.7863 0.6836
0.6174
free energy = -0.111453868331E+03 energy without entropy= -0.111465625947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5979289E-04 (-0.1976760E-06)
number of electron 54.0000023 magnetization 1.9999996
augmentation part 2.3967187 magnetization 0.2018538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
3.6804 2.5035 1.4818 1.4818 0.8654 0.8654 0.9079 0.5889 0.5889 0.7745
0.6659 0.6196
free energy = -0.111453928124E+03 energy without entropy= -0.111465686227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2392349E-04 (-0.7678071E-07)
number of electron 54.0000023 magnetization 1.9999996
augmentation part 2.3967131 magnetization 0.2018528
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
4.3245 2.5057 1.5609 1.5609 1.2458 0.8430 0.8430 0.9427 0.5887 0.5887
0.7389 0.6239 0.6548
free energy = -0.111453952047E+03 energy without entropy= -0.111465709422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2019496E-04 (-0.6307523E-07)
number of electron 54.0000023 magnetization 1.9999996
augmentation part 2.3967117 magnetization 0.2018503
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
5.2121 2.5381 2.1133 1.6647 1.3041 0.8596 0.8596 0.5889 0.5889 0.8814
0.8814 0.7219 0.6244 0.6517
free energy = -0.111453972242E+03 energy without entropy= -0.111465729196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1150384E-04 (-0.4010833E-07)
number of electron 54.0000023 magnetization 1.9999996
augmentation part 2.3967131 magnetization 0.2018501
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
5.9066 2.6846 2.3930 1.5112 1.5112 0.9808 0.9808 0.8647 0.8647 0.5890
0.5890 0.7594 0.6874 0.6299 0.6299
free energy = -0.111453983746E+03 energy without entropy= -0.111465740929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5318957E-05 (-0.1740626E-07)
number of electron 54.0000023 magnetization 1.9999996
augmentation part 2.3967131 magnetization 0.2018501
free energy = -0.111453989065E+03 energy without entropy= -0.111465746231E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1368 2 -59.2803 3 -59.1712 4 -59.5691 5 -58.6693
6 -59.7929 7 -42.5375 8 -42.3075 9 -42.0206 10 -41.8404
11 -41.8017 12 -41.8142 13 -42.1596 14 -42.1483 15 -42.1335
16 -42.0518 17 -42.0778 18 -42.1623 19 -80.3918 20 -79.5558
21 -80.7691
E-fermi : -5.3667 XC(G=0): -0.2816 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5497 1.00000
2 -24.8190 1.00000
3 -23.2994 1.00000
4 -19.1177 1.00000
5 -17.1870 1.00000
6 -16.8863 1.00000
7 -16.7449 1.00000
8 -14.3798 1.00000
9 -13.0561 1.00000
10 -12.0512 1.00000
11 -11.6834 1.00000
12 -11.1193 1.00000
13 -10.9775 1.00000
14 -10.6653 1.00000
15 -10.3930 1.00000
16 -10.2336 1.00000
17 -10.2308 1.00000
18 -10.2197 1.00000
19 -9.2857 1.00000
20 -8.5875 1.00000
21 -8.0191 1.00000
22 -7.5204 1.00000
23 -7.3809 1.00000
24 -7.0032 1.00000
25 -6.7861 1.00000
26 -6.4047 1.00000
27 -5.5489 1.01323
28 -5.5242 0.98677
29 -1.6250 -0.00000
30 -1.0409 -0.00000
31 -0.5401 -0.00000
32 -0.4296 -0.00000
33 -0.2388 -0.00000
34 -0.1816 -0.00000
35 0.0298 0.00000
36 0.1267 0.00000
37 0.2355 0.00000
38 0.2763 0.00000
39 0.2926 0.00000
40 0.3034 0.00000
41 0.3316 0.00000
42 0.3987 0.00000
43 0.4603 0.00000
44 0.4965 0.00000
45 0.5307 0.00000
46 0.5317 0.00000
47 0.5645 0.00000
48 0.5749 0.00000
49 0.6168 0.00000
50 0.6308 0.00000
51 0.6507 0.00000
52 0.7007 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5238 1.00000
2 -24.7948 1.00000
3 -22.4734 1.00000
4 -18.8446 1.00000
5 -17.1740 1.00000
6 -16.7314 1.00000
7 -15.9303 1.00000
8 -14.1966 1.00000
9 -13.0134 1.00000
10 -11.9669 1.00000
11 -11.5902 1.00000
12 -11.0900 1.00000
13 -10.9579 1.00000
14 -10.6548 1.00000
15 -10.3776 1.00000
16 -10.0452 1.00000
17 -9.9941 1.00000
18 -9.9802 1.00000
19 -9.0830 1.00000
20 -8.1006 1.00000
21 -7.7774 1.00000
22 -7.3795 1.00000
23 -7.2202 1.00000
24 -6.8625 1.00000
25 -6.6445 1.00000
26 -6.2180 1.00000
27 -4.2435 -0.00000
28 -2.8756 -0.00000
29 -1.2001 -0.00000
30 -0.8952 -0.00000
31 -0.4365 -0.00000
32 -0.2572 -0.00000
33 -0.2111 -0.00000
34 -0.1261 -0.00000
35 0.0573 0.00000
36 0.1547 0.00000
37 0.2510 0.00000
38 0.2960 0.00000
39 0.3295 0.00000
40 0.3545 0.00000
41 0.3944 0.00000
42 0.4587 0.00000
43 0.4863 0.00000
44 0.5332 0.00000
45 0.5489 0.00000
46 0.5499 0.00000
47 0.5690 0.00000
48 0.5967 0.00000
49 0.6359 0.00000
50 0.6579 0.00000
51 0.6655 0.00000
52 0.7468 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.004 -0.017 -0.007 -0.007 -0.032
27.457 38.323 -0.005 -0.005 -0.024 -0.010 -0.010 -0.045
-0.004 -0.005 4.356 0.002 0.000 8.127 0.004 0.001
-0.004 -0.005 0.002 4.360 0.001 0.004 8.134 0.001
-0.017 -0.024 0.000 0.001 4.357 0.001 0.001 8.128
-0.007 -0.010 8.127 0.004 0.001 15.172 0.008 0.001
-0.007 -0.010 0.004 8.134 0.001 0.008 15.184 0.002
-0.032 -0.045 0.001 0.001 8.128 0.001 0.002 15.175
pseudopotential strength for first ion, spin component: 2
19.672 27.454 -0.004 -0.001 -0.015 -0.008 -0.002 -0.029
27.454 38.319 -0.006 -0.002 -0.021 -0.011 -0.003 -0.040
-0.004 -0.006 4.356 0.003 0.001 8.126 0.006 0.001
-0.001 -0.002 0.003 4.357 -0.000 0.006 8.129 -0.000
-0.015 -0.021 0.001 -0.000 4.358 0.001 -0.000 8.130
-0.008 -0.011 8.126 0.006 0.001 15.170 0.010 0.002
-0.002 -0.003 0.006 8.129 -0.000 0.010 15.176 -0.001
-0.029 -0.040 0.001 -0.000 8.130 0.002 -0.001 15.177
total augmentation occupancy for first ion, spin component: 1
11.273 -5.840 -0.413 1.082 0.831 0.180 -0.452 -0.359
-5.840 3.231 0.335 -0.722 -0.445 -0.131 0.284 0.198
-0.413 0.335 5.547 -0.521 -0.240 -1.777 0.142 0.087
1.082 -0.722 -0.521 3.247 -1.040 0.145 -0.893 0.407
0.831 -0.445 -0.240 -1.040 6.819 0.089 0.407 -2.257
0.180 -0.131 -1.777 0.145 0.089 0.593 -0.041 -0.033
-0.452 0.284 0.142 -0.893 0.407 -0.041 0.261 -0.152
-0.359 0.198 0.087 0.407 -2.257 -0.033 -0.152 0.784
total augmentation occupancy for first ion, spin component: 2
0.057 -0.041 0.010 -0.018 0.014 -0.006 0.010 -0.009
-0.041 0.033 -0.004 -0.012 -0.028 0.003 -0.004 0.009
0.010 -0.004 0.003 -0.014 -0.000 -0.004 0.003 -0.002
-0.018 -0.012 -0.014 0.049 0.012 0.004 -0.009 0.000
0.014 -0.028 -0.000 0.012 0.019 -0.002 0.000 -0.016
-0.006 0.003 -0.004 0.004 -0.002 0.002 -0.001 0.001
0.010 -0.004 0.003 -0.009 0.000 -0.001 0.003 -0.001
-0.009 0.009 -0.002 0.000 -0.016 0.001 -0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1079.03584 1996.78633 611.51657 112.88168 -497.44374 -410.90402
Hartree 1692.86328 2525.83724 1386.45101 94.04037 -384.97858 -321.19891
E(xc) -214.59057 -214.12021 -214.12803 0.04944 -0.16039 -0.13173
Local -3342.74565 -5086.71619 -2561.02653 -211.88827 871.17351 729.15189
n-local -85.77230 -87.66848 -95.39417 -1.63753 -5.72599 -2.22084
augment 14.28346 14.09008 15.00897 0.61735 1.65307 0.37240
Kinetic 852.26014 846.93885 853.46413 5.69366 16.85927 5.62521
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7216463 -3.9082388 -3.1639004 -0.2432960 1.3771491 0.6939902
in kB -0.4968948 -0.5218076 -0.4224275 -0.0324836 0.1838698 0.0926579
external PRESSURE = -0.4803766 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.854E+01 0.134E+02 0.545E+02 -.186E+01 -.118E+02 -.531E+02 -.642E+01 -.212E+01 -.746E+00 -.211E-04 0.153E-04 -.233E-04
0.386E+01 -.117E+02 0.169E+03 -.784E+01 0.102E+02 -.169E+03 0.362E+01 0.154E+01 -.605E+00 -.406E-04 -.536E-04 -.727E-04
-.108E+03 -.187E+03 0.221E+02 0.109E+03 0.188E+03 -.209E+02 -.604E+00 -.607E+00 -.617E+00 -.114E-04 -.136E-04 -.189E-04
0.114E+03 0.156E+03 -.940E+02 -.119E+03 -.159E+03 0.977E+02 0.457E+01 0.296E+01 -.389E+01 0.159E-04 -.240E-04 -.913E-04
0.146E+02 -.190E+01 0.129E+01 -.145E+02 0.205E+01 -.128E+01 -.129E+00 -.163E+00 0.442E-01 -.247E-04 -.529E-04 0.913E-05
0.160E+03 -.151E+03 0.203E+02 -.164E+03 0.156E+03 -.226E+02 0.372E+01 -.513E+01 0.233E+01 0.369E-04 -.105E-04 0.257E-04
-.789E+01 0.230E+01 0.854E+02 0.819E+01 -.326E+01 -.916E+02 -.418E+00 0.578E+00 0.577E+01 0.399E-05 -.139E-04 -.157E-04
-.376E+02 -.610E+02 0.360E+02 0.397E+02 0.646E+02 -.389E+02 -.234E+01 -.401E+01 0.298E+01 0.814E-05 0.151E-06 -.251E-04
-.318E+02 -.395E+02 -.570E+02 0.326E+02 0.400E+02 0.622E+02 -.892E+00 0.766E-02 -.560E+01 -.133E-04 -.197E-04 -.606E-05
-.106E+02 0.765E+02 -.317E+02 0.128E+02 -.815E+02 0.334E+02 -.197E+01 0.498E+01 -.182E+01 0.586E-05 -.415E-04 -.123E-04
0.306E+02 -.347E+01 -.716E+02 -.320E+02 0.653E+01 0.760E+02 0.127E+01 -.300E+01 -.458E+01 -.528E-05 0.410E-05 -.749E-05
0.675E+02 0.375E+02 0.242E+02 -.720E+02 -.384E+02 -.271E+02 0.452E+01 0.114E+01 0.293E+01 -.109E-04 -.198E-04 -.235E-04
-.337E+02 0.311E+02 -.177E+01 0.380E+02 -.346E+02 0.201E+01 -.445E+01 0.356E+01 -.246E+00 -.206E-04 -.949E-05 0.199E-05
0.250E+02 -.972E+01 0.440E+02 -.274E+02 0.108E+02 -.488E+02 0.249E+01 -.111E+01 0.500E+01 -.330E-05 -.224E-04 0.170E-04
0.222E+02 -.192E+02 -.417E+02 -.243E+02 0.213E+02 0.462E+02 0.215E+01 -.218E+01 -.477E+01 -.302E-05 -.262E-04 -.142E-04
0.830E+02 0.988E-01 0.108E+02 -.883E+02 -.199E+01 -.115E+02 0.531E+01 0.164E+01 0.760E+00 0.430E-04 0.426E-05 0.752E-05
0.236E+02 -.687E+02 -.434E+02 -.237E+02 0.731E+02 0.473E+02 0.251E+00 -.436E+01 -.367E+01 0.815E-05 -.399E-04 -.318E-04
0.130E+02 -.484E+02 0.590E+02 -.110E+02 0.506E+02 -.642E+02 -.176E+01 -.219E+01 0.501E+01 0.324E-05 -.142E-04 0.217E-04
-.724E+02 0.208E+03 0.707E+02 0.978E+02 -.224E+03 -.844E+02 -.258E+02 0.156E+02 0.134E+02 -.592E-05 0.278E-04 -.225E-03
-.320E+03 0.722E+02 -.604E+02 0.353E+03 -.743E+02 0.628E+02 -.331E+02 0.193E+01 -.190E+01 0.920E-04 0.335E-04 0.151E-03
0.102E+03 -.204E+02 -.177E+03 -.106E+03 0.520E+01 0.206E+03 0.341E+01 0.151E+02 -.288E+02 0.259E-04 0.243E-03 0.109E-03
-----------------------------------------------------------------------------------------------
0.465E+02 -.241E+02 0.190E+02 0.711E-13 0.117E-12 -.853E-13 -.465E+02 0.241E+02 -.190E+02 0.829E-04 -.338E-04 -.225E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05562 9.87235 10.25324 0.265932 -0.512024 0.556416
6.72076 11.12917 8.96809 -0.362496 0.049996 -0.295228
7.35511 12.21589 9.47297 0.268702 0.505504 0.568716
4.77029 7.60253 11.33824 -0.084536 0.232201 -0.214088
24.50154 10.01913 9.66991 -0.076793 -0.011372 0.050476
3.99335 11.68766 10.53962 -0.289605 0.135331 0.074444
6.78957 11.01369 7.89264 -0.118446 -0.380510 -0.461946
7.81922 13.01555 8.86507 -0.217712 -0.365097 0.080887
7.51127 12.24879 10.56410 -0.133226 0.439036 -0.360240
5.16272 6.63595 11.68591 0.253259 0.021591 -0.136065
4.52012 8.19558 12.23347 -0.129453 0.051047 -0.166316
3.86057 7.38413 10.74647 0.086088 0.207466 0.089859
25.35459 9.33747 9.71711 -0.132861 0.125732 -0.011175
24.02334 10.23132 8.70962 0.098691 -0.027760 0.173207
24.08711 10.44107 10.59187 0.108719 -0.088567 -0.221916
2.95596 11.35080 10.39223 -0.003360 -0.255331 0.063465
3.95539 12.51943 11.25103 0.169563 0.060815 0.256665
4.33940 12.08970 9.58398 0.271010 0.021134 -0.241528
5.77566 8.25719 10.54229 -0.399735 0.043651 -0.243146
7.67132 9.88315 10.36760 0.361385 -0.197116 0.497789
4.80489 10.62858 11.03555 0.064873 -0.055728 -0.060275
-----------------------------------------------------------------------------------
total drift: 0.008782 0.005073 0.019044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4539890649 eV
energy without entropy= -111.4657462311 energy(sigma->0) = -111.45790812
d Force = 0.3709130E-01[ 0.327E-01, 0.415E-01] d Energy = 0.3709775E-01-0.644E-05
d Force = 0.6501815E+00[ 0.922E+00, 0.378E+00] d Ewald = 0.6505278E+00-0.346E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.037098 1 .order -0.037091 -0.041460 -0.032723
(g-gl).g = 0.235E+00 g.g = 0.268E+00 gl.gl = 0.176E+00
g(Force) = 0.268E+00 g(Stress)= 0.000E+00 ortho = 0.770E-02
gamma = 1.33425
trial = 0.14879
opt step = 0.59518 (harmonic = 0.70604) maximal distance =0.10197740
next E = -111.515257 (d E = -0.09837)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2415042E+00 (-0.1100706E+02)
number of electron 53.9999938 magnetization 1.9999993
augmentation part 2.3898278 magnetization 0.2048677
free energy = -0.111212479502E+03 energy without entropy= -0.111224681196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2636463E+00 (-0.3233958E+00)
number of electron 53.9999938 magnetization 1.9999993
augmentation part 2.4088086 magnetization 0.2080953
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
0.7387
free energy = -0.111476125805E+03 energy without entropy= -0.111488770350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2595234E-01 (-0.7845052E-02)
number of electron 53.9999938 magnetization 1.9999975
augmentation part 2.3971039 magnetization 0.2094701
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
1.2547 0.7817
free energy = -0.111502078140E+03 energy without entropy= -0.111514578076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.6034215E-02 (-0.4227721E-02)
number of electron 53.9999938 magnetization 1.9999936
augmentation part 2.3857777 magnetization 0.2086199
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
1.8632 0.8651 0.6459
free energy = -0.111496043925E+03 energy without entropy= -0.111507806372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9817883E-02 (-0.9751278E-03)
number of electron 53.9999938 magnetization 1.9999924
augmentation part 2.3899089 magnetization 0.2084589
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
2.1091 0.7412 0.7412 0.7120
free energy = -0.111505861809E+03 energy without entropy= -0.111517975277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2208121E-02 (-0.2351107E-03)
number of electron 53.9999938 magnetization 1.9999904
augmentation part 2.3897386 magnetization 0.2082708
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.2845 1.0021 1.0021 0.6831 0.5988
free energy = -0.111508069930E+03 energy without entropy= -0.111520000649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1669575E-02 (-0.4242749E-04)
number of electron 53.9999938 magnetization 1.9999886
augmentation part 2.3905140 magnetization 0.2081678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
2.3337 1.1292 1.1292 0.7213 0.7213 0.6441
free energy = -0.111509739505E+03 energy without entropy= -0.111521676445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9682458E-03 (-0.1235112E-04)
number of electron 53.9999938 magnetization 1.9999873
augmentation part 2.3913330 magnetization 0.2083677
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
2.3933 1.2992 1.2992 0.8060 0.6733 0.6267 0.6267
free energy = -0.111510707750E+03 energy without entropy= -0.111522791575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5776246E-03 (-0.5611651E-05)
number of electron 53.9999938 magnetization 1.9999860
augmentation part 2.3908474 magnetization 0.2082735
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0917
2.4427 1.7031 1.0111 1.0111 0.7229 0.6701 0.5861 0.5861
free energy = -0.111511285375E+03 energy without entropy= -0.111523269408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4133962E-03 (-0.1650189E-05)
number of electron 53.9999938 magnetization 1.9999845
augmentation part 2.3908668 magnetization 0.2082156
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
2.5123 1.8876 0.9743 0.9743 0.9032 0.7106 0.6382 0.6323 0.6323
free energy = -0.111511698771E+03 energy without entropy= -0.111523669166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3140407E-03 (-0.1159592E-05)
number of electron 53.9999938 magnetization 1.9999827
augmentation part 2.3910132 magnetization 0.2082274
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
2.5179 1.9705 1.1149 1.1149 0.8184 0.8184 0.6946 0.6224 0.6279 0.6279
free energy = -0.111512012812E+03 energy without entropy= -0.111524008849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3226242E-03 (-0.7652653E-06)
number of electron 53.9999938 magnetization 1.9999801
augmentation part 2.3909962 magnetization 0.2082193
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
2.7149 2.4795 1.3837 1.3837 0.8422 0.8422 0.6216 0.6216 0.7570 0.6728
0.6175
free energy = -0.111512335436E+03 energy without entropy= -0.111524320507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3115814E-03 (-0.1302773E-05)
number of electron 53.9999938 magnetization 1.9999782
augmentation part 2.3909960 magnetization 0.2081932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
3.2662 2.5068 1.4951 1.3470 0.8792 0.8792 0.7838 0.7838 0.6250 0.6250
0.6525 0.6255
free energy = -0.111512647017E+03 energy without entropy= -0.111524623364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1407840E-03 (-0.5964654E-06)
number of electron 53.9999938 magnetization 1.9999766
augmentation part 2.3909644 magnetization 0.2081841
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
4.3904 2.5369 1.8347 1.2020 1.2020 0.8293 0.8293 0.9297 0.6260 0.6260
0.7131 0.6529 0.6187
free energy = -0.111512787801E+03 energy without entropy= -0.111524764085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 15) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.8334542E-04 (-0.3754760E-06)
number of electron 53.9999938 magnetization 1.9999754
augmentation part 2.3909467 magnetization 0.2081869
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
4.8652 2.5252 1.9829 1.3284 1.3284 0.8946 0.8946 0.8050 0.8050 0.6262
0.6262 0.7244 0.6227 0.6462
free energy = -0.111512871147E+03 energy without entropy= -0.111524847709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4655761E-04 (-0.1629263E-06)
number of electron 53.9999938 magnetization 1.9999741
augmentation part 2.3909518 magnetization 0.2081851
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
5.5044 2.4874 2.3338 1.4260 1.4260 1.0377 1.0377 0.8127 0.8127 0.6274
0.6274 0.8133 0.6909 0.6281 0.6281
free energy = -0.111512917704E+03 energy without entropy= -0.111524893628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3621429E-04 (-0.1391333E-06)
number of electron 53.9999938 magnetization 1.9999733
augmentation part 2.3909691 magnetization 0.2081821
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
6.0956 2.6706 2.4330 1.5352 1.5352 1.0376 1.0376 0.9649 0.8423 0.8423
0.6267 0.6267 0.7474 0.6825 0.6226 0.6226
free energy = -0.111512953919E+03 energy without entropy= -0.111524929581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1837378E-04 (-0.5673641E-07)
number of electron 53.9999938 magnetization 1.9999722
augmentation part 2.3909715 magnetization 0.2081817
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
6.6452 3.0292 2.4493 1.9624 1.3448 1.3448 1.0889 1.0889 0.8313 0.8313
0.9006 0.6267 0.6267 0.7283 0.6741 0.6231 0.6231
free energy = -0.111512972292E+03 energy without entropy= -0.111524948216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1819415E-04 (-0.5397868E-07)
number of electron 53.9999938 magnetization 1.9999716
augmentation part 2.3909684 magnetization 0.2081817
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
7.2467 3.6559 2.4964 2.1452 1.4533 1.4533 1.1103 1.1103 0.8406 0.8406
0.6266 0.6266 0.9102 0.7615 0.7615 0.6577 0.6230 0.6230
free energy = -0.111512990487E+03 energy without entropy= -0.111524966651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6137961E-05 (-0.1964769E-07)
number of electron 53.9999938 magnetization 1.9999716
augmentation part 2.3909684 magnetization 0.2081817
free energy = -0.111512996625E+03 energy without entropy= -0.111524972548E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0849 2 -59.2205 3 -59.1914 4 -59.5823 5 -58.7329
6 -59.8059 7 -42.5463 8 -42.3297 9 -42.0425 10 -41.8536
11 -41.8860 12 -41.9491 13 -42.1896 14 -42.1973 15 -42.2381
16 -42.0879 17 -41.9926 18 -42.0156 19 -80.4371 20 -79.4835
21 -80.6832
E-fermi : -5.4496 XC(G=0): -0.2823 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 -24.8314 1.00000
3 -23.1469 1.00000
4 -19.0336 1.00000
5 -17.1269 1.00000
6 -16.9581 1.00000
7 -16.8079 1.00000
8 -14.3887 1.00000
9 -12.9970 1.00000
10 -12.0474 1.00000
11 -11.6851 1.00000
12 -11.0280 1.00000
13 -10.9069 1.00000
14 -10.6964 1.00000
15 -10.4173 1.00000
16 -10.2964 1.00000
17 -10.2605 1.00000
18 -10.0964 1.00000
19 -9.2866 1.00000
20 -8.5080 1.00000
21 -8.0135 1.00000
22 -7.5276 1.00000
23 -7.3526 1.00000
24 -6.9999 1.00000
25 -6.7850 1.00000
26 -6.3366 1.00000
27 -5.6407 1.01992
28 -5.6022 0.98007
29 -1.7300 -0.00000
30 -0.9345 -0.00000
31 -0.5431 -0.00000
32 -0.4172 -0.00000
33 -0.2380 -0.00000
34 -0.1639 -0.00000
35 0.0558 0.00000
36 0.1271 0.00000
37 0.2374 0.00000
38 0.2775 0.00000
39 0.2958 0.00000
40 0.2971 0.00000
41 0.3345 0.00000
42 0.3962 0.00000
43 0.4641 0.00000
44 0.5002 0.00000
45 0.5281 0.00000
46 0.5370 0.00000
47 0.5639 0.00000
48 0.5770 0.00000
49 0.6200 0.00000
50 0.6419 0.00000
51 0.6493 0.00000
52 0.7017 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4104 1.00000
2 -24.8123 1.00000
3 -22.2684 1.00000
4 -18.7565 1.00000
5 -17.1126 1.00000
6 -16.7974 1.00000
7 -16.0107 1.00000
8 -14.2158 1.00000
9 -12.9538 1.00000
10 -11.9711 1.00000
11 -11.6049 1.00000
12 -11.0023 1.00000
13 -10.8871 1.00000
14 -10.6866 1.00000
15 -10.4071 1.00000
16 -10.0557 1.00000
17 -10.0204 1.00000
18 -9.9232 1.00000
19 -9.0873 1.00000
20 -8.0326 1.00000
21 -7.7548 1.00000
22 -7.3933 1.00000
23 -7.1748 1.00000
24 -6.8695 1.00000
25 -6.6358 1.00000
26 -6.1091 1.00002
27 -4.2499 -0.00000
28 -2.9514 -0.00000
29 -1.2877 -0.00000
30 -0.8333 -0.00000
31 -0.4187 -0.00000
32 -0.2590 -0.00000
33 -0.2123 -0.00000
34 -0.1170 0.00000
35 0.0803 0.00000
36 0.1517 0.00000
37 0.2511 0.00000
38 0.3014 0.00000
39 0.3257 0.00000
40 0.3546 0.00000
41 0.3924 0.00000
42 0.4566 0.00000
43 0.4832 0.00000
44 0.5387 0.00000
45 0.5491 0.00000
46 0.5540 0.00000
47 0.5687 0.00000
48 0.5991 0.00000
49 0.6349 0.00000
50 0.6588 0.00000
51 0.6720 0.00000
52 0.7407 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.667 27.447 -0.006 -0.004 -0.018 -0.010 -0.007 -0.033
27.447 38.310 -0.008 -0.005 -0.025 -0.015 -0.009 -0.046
-0.006 -0.008 4.355 0.002 0.000 8.126 0.004 0.001
-0.004 -0.005 0.002 4.358 0.000 0.004 8.131 0.001
-0.018 -0.025 0.000 0.000 4.355 0.001 0.001 8.126
-0.010 -0.015 8.126 0.004 0.001 15.170 0.008 0.002
-0.007 -0.009 0.004 8.131 0.001 0.008 15.180 0.001
-0.033 -0.046 0.001 0.001 8.126 0.002 0.001 15.169
pseudopotential strength for first ion, spin component: 2
19.667 27.447 -0.006 -0.002 -0.016 -0.011 -0.003 -0.030
27.447 38.309 -0.008 -0.002 -0.022 -0.015 -0.004 -0.042
-0.006 -0.008 4.355 0.003 0.001 8.126 0.005 0.001
-0.002 -0.002 0.003 4.357 -0.000 0.005 8.128 -0.000
-0.016 -0.022 0.001 -0.000 4.356 0.001 -0.000 8.127
-0.011 -0.015 8.126 0.005 0.001 15.170 0.010 0.002
-0.003 -0.004 0.005 8.128 -0.000 0.010 15.174 -0.000
-0.030 -0.042 0.001 -0.000 8.127 0.002 -0.000 15.173
total augmentation occupancy for first ion, spin component: 1
11.190 -5.777 -0.438 1.066 0.689 0.190 -0.452 -0.301
-5.777 3.184 0.358 -0.720 -0.363 -0.140 0.288 0.163
-0.438 0.358 5.710 -0.432 -0.167 -1.840 0.103 0.061
1.066 -0.720 -0.432 3.390 -0.972 0.106 -0.941 0.378
0.689 -0.363 -0.167 -0.972 6.467 0.063 0.378 -2.122
0.190 -0.140 -1.840 0.106 0.063 0.617 -0.025 -0.024
-0.452 0.288 0.103 -0.941 0.378 -0.025 0.276 -0.140
-0.301 0.163 0.061 0.378 -2.122 -0.024 -0.140 0.732
total augmentation occupancy for first ion, spin component: 2
0.036 -0.027 0.007 -0.013 0.011 -0.004 0.007 -0.007
-0.027 0.022 -0.003 -0.011 -0.024 0.003 -0.002 0.008
0.007 -0.003 -0.001 -0.010 0.001 -0.003 0.002 -0.002
-0.013 -0.011 -0.010 0.036 0.010 0.002 -0.007 -0.000
0.011 -0.024 0.001 0.010 0.010 -0.002 -0.001 -0.012
-0.004 0.003 -0.003 0.002 -0.002 0.002 -0.001 0.001
0.007 -0.002 0.002 -0.007 -0.001 -0.001 0.002 -0.000
-0.007 0.008 -0.002 -0.000 -0.012 0.001 -0.000 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1057.55365 1983.50878 641.09397 122.43514 -466.62316 -399.15353
Hartree 1679.61522 2516.24247 1405.20141 98.41253 -362.40600 -309.99037
E(xc) -214.45491 -214.06943 -214.00817 0.05884 -0.11108 -0.15241
Local -3308.68544 -5064.56705 -2608.44102 -225.36468 817.80612 705.64492
n-local -86.40830 -86.98775 -94.83379 -1.42942 -5.94997 -2.05903
augment 14.39390 14.05993 14.92511 0.57208 1.69734 0.35906
Kinetic 852.66600 845.66611 852.14819 5.10673 16.95570 5.80569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3757362 -5.2027955 -2.9701537 -0.2087828 1.3689442 0.4543325
in kB -0.5842254 -0.6946501 -0.3965594 -0.0278756 0.1827743 0.0606601
external PRESSURE = -0.5584783 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.873E+01 0.143E+02 0.557E+02 -.237E+01 -.123E+02 -.544E+02 -.554E+01 -.233E+01 -.547E+00 -.390E-04 0.637E-04 0.175E-06
0.514E+01 -.116E+02 0.170E+03 -.892E+01 0.104E+02 -.169E+03 0.387E+01 0.196E+01 -.656E+00 -.815E-05 0.329E-04 -.716E-05
-.107E+03 -.185E+03 0.263E+02 0.108E+03 0.186E+03 -.252E+02 -.677E+00 -.114E+01 -.907E+00 -.341E-04 -.884E-05 -.236E-04
0.111E+03 0.157E+03 -.941E+02 -.116E+03 -.160E+03 0.980E+02 0.465E+01 0.296E+01 -.403E+01 -.202E-04 -.113E-05 0.286E-04
0.110E+02 -.624E+01 0.214E+01 -.107E+02 0.658E+01 -.225E+01 -.340E+00 -.596E+00 0.509E-02 -.317E-04 -.714E-04 0.531E-05
0.159E+03 -.146E+03 0.204E+02 -.163E+03 0.152E+03 -.228E+02 0.398E+01 -.477E+01 0.227E+01 0.969E-04 -.742E-04 -.846E-05
-.107E+02 0.408E+01 0.854E+02 0.113E+02 -.521E+01 -.919E+02 -.745E+00 0.716E+00 0.584E+01 0.113E-05 0.368E-05 -.719E-05
-.402E+02 -.582E+02 0.381E+02 0.426E+02 0.617E+02 -.411E+02 -.259E+01 -.374E+01 0.321E+01 -.733E-05 -.782E-05 -.592E-05
-.299E+02 -.412E+02 -.564E+02 0.305E+02 0.418E+02 0.619E+02 -.669E+00 -.741E-01 -.571E+01 -.131E-04 -.516E-05 -.124E-04
-.120E+02 0.766E+02 -.309E+02 0.144E+02 -.816E+02 0.325E+02 -.206E+01 0.496E+01 -.176E+01 -.218E-05 -.911E-05 -.342E-05
0.294E+02 -.299E+01 -.721E+02 -.308E+02 0.617E+01 0.768E+02 0.117E+01 -.305E+01 -.470E+01 -.360E-06 0.440E-05 -.960E-05
0.682E+02 0.388E+02 0.230E+02 -.732E+02 -.400E+02 -.260E+02 0.473E+01 0.134E+01 0.289E+01 0.261E-05 -.303E-05 0.318E-05
-.325E+02 0.325E+02 -.187E+01 0.366E+02 -.360E+02 0.211E+01 -.428E+01 0.372E+01 -.255E+00 -.174E-04 -.565E-05 0.122E-05
0.260E+02 -.820E+01 0.438E+02 -.285E+02 0.913E+01 -.487E+02 0.262E+01 -.906E+00 0.498E+01 0.422E-06 -.184E-04 0.154E-04
0.234E+02 -.179E+02 -.421E+02 -.257E+02 0.199E+02 0.469E+02 0.232E+01 -.203E+01 -.488E+01 -.949E-07 -.208E-04 -.125E-04
0.826E+02 0.161E+01 0.114E+02 -.880E+02 -.371E+01 -.122E+02 0.532E+01 0.177E+01 0.847E+00 0.171E-04 -.785E-05 0.183E-05
0.246E+02 -.689E+02 -.410E+02 -.247E+02 0.731E+02 0.445E+02 0.339E+00 -.438E+01 -.341E+01 0.137E-04 -.548E-05 -.354E-05
0.137E+02 -.471E+02 0.588E+02 -.118E+02 0.489E+02 -.634E+02 -.166E+01 -.203E+01 0.484E+01 0.180E-04 -.340E-05 -.275E-05
-.651E+02 0.207E+03 0.852E+02 0.893E+02 -.222E+03 -.101E+03 -.247E+02 0.156E+02 0.152E+02 0.530E-04 0.433E-04 0.900E-04
-.318E+03 0.678E+02 -.722E+02 0.350E+03 -.695E+02 0.755E+02 -.322E+02 0.159E+01 -.282E+01 -.499E-04 -.187E-04 -.148E-03
0.966E+02 -.275E+02 -.190E+03 -.985E+02 0.151E+02 0.220E+03 0.170E+01 0.126E+02 -.305E+02 -.387E-04 -.790E-04 -.191E-03
-----------------------------------------------------------------------------------------------
0.448E+02 -.222E+02 0.200E+02 -.284E-13 0.870E-13 0.000E+00 -.448E+02 0.222E+02 -.200E+02 -.596E-04 -.192E-03 -.290E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.03729 9.88564 10.26388 0.819634 -0.296129 0.698805
6.69077 11.10753 8.97002 0.084723 0.703579 0.069172
7.34521 12.21033 9.46787 -0.228737 -0.385644 0.164320
4.77766 7.59857 11.30999 0.266518 0.132365 -0.110814
24.52079 10.04724 9.66817 -0.024545 -0.258719 -0.108420
3.98877 11.70541 10.56099 0.144919 0.347998 -0.095709
6.81409 10.96994 7.90898 -0.140373 -0.416116 -0.688666
7.85602 12.95026 8.82748 -0.168045 -0.256986 0.173145
7.45859 12.26379 10.55949 -0.076550 0.537212 -0.282706
5.19048 6.63576 11.64523 0.303358 0.046301 -0.108801
4.55092 8.18747 12.20647 -0.213738 0.124644 -0.000750
3.86882 7.35653 10.75106 -0.259619 0.204021 -0.138229
25.34603 9.32946 9.71799 -0.134759 0.196378 -0.005513
24.01802 10.22147 8.71306 0.110253 0.025074 0.156381
24.08237 10.42998 10.58850 0.048221 0.035600 -0.034471
2.96472 11.34630 10.40273 -0.095785 -0.327090 0.138621
3.93039 12.56928 11.24855 0.185120 -0.250537 0.094206
4.33546 12.09780 9.58384 0.172147 -0.170157 0.189073
5.75017 8.26938 10.48737 -0.461736 -0.044772 -0.294981
7.66662 9.90465 10.44408 -0.095320 -0.155462 0.449056
4.83461 10.67231 11.09521 -0.235684 0.208441 -0.263720
-----------------------------------------------------------------------------------
total drift: 0.003208 0.004263 -0.048875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5129966246 eV
energy without entropy= -111.5249725480 energy(sigma->0) = -111.51698860
d Force = 0.5878656E-01[ 0.194E-01, 0.982E-01] d Energy = 0.5900756E-01-0.221E-03
d Force = 0.5169197E+01[ 0.757E+01, 0.277E+01] d Ewald = 0.5182366E+01-0.132E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2233387E-01 (-0.1406350E+01)
number of electron 53.9999960 magnetization 1.9999664
augmentation part 2.3934859 magnetization 0.2104944
free energy = -0.111535324358E+03 energy without entropy= -0.111548094972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2253650E-01 (-0.3395656E-01)
number of electron 53.9999959 magnetization 1.9999598
augmentation part 2.3950458 magnetization 0.2113937
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
0.7436
free energy = -0.111557860855E+03 energy without entropy= -0.111570360215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8002578E-02 (-0.7438573E-03)
number of electron 53.9999960 magnetization 1.9999395
augmentation part 2.3928083 magnetization 0.2109658
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9946
1.2306 0.7585
free energy = -0.111565863433E+03 energy without entropy= -0.111578010356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3246606E-03 (-0.4024426E-03)
number of electron 53.9999960 magnetization 1.9999286
augmentation part 2.3927242 magnetization 0.2108171
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
1.9599 0.7856 0.6107
free energy = -0.111566188094E+03 energy without entropy= -0.111578649732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1577314E-02 (-0.1130913E-03)
number of electron 53.9999960 magnetization 1.9999202
augmentation part 2.3919544 magnetization 0.2109394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
2.1970 0.7859 0.7859 0.6809
free energy = -0.111567765408E+03 energy without entropy= -0.111580118752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3892553E-03 (-0.3107621E-04)
number of electron 53.9999960 magnetization 1.9999138
augmentation part 2.3920629 magnetization 0.2106735
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0291
2.2324 0.7373 0.7373 0.7670 0.6714
free energy = -0.111568154663E+03 energy without entropy= -0.111580303595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1410888E-03 (-0.4377056E-05)
number of electron 53.9999960 magnetization 1.9999046
augmentation part 2.3924521 magnetization 0.2106902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
2.2877 1.0448 1.0448 0.6673 0.6446 0.6446
free energy = -0.111568295752E+03 energy without entropy= -0.111580542000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 8) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2391810E-03 (-0.1317945E-05)
number of electron 53.9999960 magnetization 1.9998909
augmentation part 2.3923669 magnetization 0.2106656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.4538 1.3583 1.3583 0.7487 0.6551 0.6597 0.6597
free energy = -0.111568534933E+03 energy without entropy= -0.111580757197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2395629E-03 (-0.9930548E-06)
number of electron 53.9999960 magnetization 1.9998843
augmentation part 2.3923395 magnetization 0.2106361
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
2.4997 1.7861 1.0455 0.6371 0.6371 0.8169 0.7436 0.6256
free energy = -0.111568774496E+03 energy without entropy= -0.111580980064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7999209E-04 (-0.3858220E-06)
number of electron 53.9999960 magnetization 1.9998737
augmentation part 2.3924118 magnetization 0.2106287
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.4981 1.9218 1.1168 1.1168 0.6367 0.6367 0.8193 0.6917 0.6316
free energy = -0.111568854488E+03 energy without entropy= -0.111581070487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1034624E-03 (-0.2094408E-06)
number of electron 53.9999960 magnetization 1.9998590
augmentation part 2.3924233 magnetization 0.2106052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
2.5340 2.2088 1.3133 1.3133 0.7834 0.7834 0.6349 0.6349 0.6857 0.6290
free energy = -0.111568957951E+03 energy without entropy= -0.111581170004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1060350E-03 (-0.3180423E-06)
number of electron 53.9999960 magnetization 1.9998484
augmentation part 2.3924208 magnetization 0.2105808
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
3.1150 2.4896 1.4046 1.4046 0.9051 0.9051 0.6320 0.6320 0.7470 0.6680
0.6211
free energy = -0.111569063986E+03 energy without entropy= -0.111581271933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4969732E-04 (-0.1725725E-06)
number of electron 53.9999960 magnetization 1.9998395
augmentation part 2.3924157 magnetization 0.2105728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
3.2536 2.4880 1.5602 1.1862 1.0560 1.0560 0.6305 0.6305 0.7886 0.7886
0.6721 0.6267
free energy = -0.111569113683E+03 energy without entropy= -0.111581322480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3203038E-04 (-0.9521437E-07)
number of electron 53.9999960 magnetization 1.9998298
augmentation part 2.3924096 magnetization 0.2105613
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
4.0664 2.5185 1.6230 1.3671 1.3671 0.9359 0.8498 0.8498 0.6305 0.6305
0.7502 0.6599 0.6242
free energy = -0.111569145713E+03 energy without entropy= -0.111581352694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2522698E-04 (-0.9025471E-07)
number of electron 53.9999960 magnetization 1.9998237
augmentation part 2.3924133 magnetization 0.2105494
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
4.7883 2.5396 1.6699 1.1695 1.1695 1.1614 1.1614 0.8959 0.8959 0.6308
0.6308 0.7209 0.6509 0.6248
free energy = -0.111569170940E+03 energy without entropy= -0.111581376542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1183785E-04 (-0.4106915E-07)
number of electron 53.9999960 magnetization 1.9998156
augmentation part 2.3924150 magnetization 0.2105396
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
5.7555 2.5809 1.9824 1.5677 1.5677 1.0803 1.0803 0.8862 0.8862 0.6305
0.6305 0.7772 0.7056 0.6224 0.6535
free energy = -0.111569182778E+03 energy without entropy= -0.111581388324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1287448E-04 (-0.4382113E-07)
number of electron 53.9999960 magnetization 1.9998116
augmentation part 2.3924154 magnetization 0.2105352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
6.3692 2.7009 2.3673 1.4760 1.4760 1.1540 1.1540 0.8776 0.8776 0.6307
0.6307 0.8572 0.7786 0.6722 0.6227 0.6427
free energy = -0.111569195653E+03 energy without entropy= -0.111581401088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4839164E-05 (-0.1528896E-07)
number of electron 53.9999960 magnetization 1.9998116
augmentation part 2.3924154 magnetization 0.2105352
free energy = -0.111569200492E+03 energy without entropy= -0.111581405795E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0652 2 -59.1860 3 -59.1795 4 -59.5904 5 -58.7677
6 -59.7812 7 -42.4506 8 -42.2940 9 -42.0876 10 -41.8401
11 -41.8867 12 -41.9285 13 -42.2462 14 -42.2473 15 -42.2664
16 -42.0287 17 -41.9791 18 -41.9875 19 -80.4657 20 -79.4878
21 -80.6131
E-fermi : -5.4958 XC(G=0): -0.2779 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3910 1.00000
2 -24.8417 1.00000
3 -23.1586 1.00000
4 -19.0469 1.00000
5 -17.0886 1.00000
6 -17.0080 1.00000
7 -16.7993 1.00000
8 -14.3465 1.00000
9 -12.9636 1.00000
10 -12.0482 1.00000
11 -11.6652 1.00000
12 -11.0000 1.00000
13 -10.8698 1.00000
14 -10.6872 1.00000
15 -10.4211 1.00000
16 -10.3256 1.00000
17 -10.3086 1.00000
18 -10.0831 1.00000
19 -9.2770 1.00000
20 -8.5123 1.00000
21 -7.9962 1.00000
22 -7.5266 1.00000
23 -7.3125 1.00000
24 -7.0043 1.00000
25 -6.7830 1.00000
26 -6.3137 1.00000
27 -5.6941 1.02420
28 -5.6455 0.97569
29 -1.7107 -0.00000
30 -0.8603 -0.00000
31 -0.5457 -0.00000
32 -0.4033 -0.00000
33 -0.2319 -0.00000
34 -0.1559 0.00000
35 0.0699 0.00000
36 0.1282 0.00000
37 0.2387 0.00000
38 0.2771 0.00000
39 0.2956 0.00000
40 0.2990 0.00000
41 0.3334 0.00000
42 0.3995 0.00000
43 0.4675 0.00000
44 0.5035 0.00000
45 0.5317 0.00000
46 0.5359 0.00000
47 0.5683 0.00000
48 0.5858 0.00000
49 0.6216 0.00000
50 0.6477 0.00000
51 0.6589 0.00000
52 0.6981 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3646 1.00000
2 -24.8253 1.00000
3 -22.2624 1.00000
4 -18.7711 1.00000
5 -17.0727 1.00000
6 -16.7904 1.00000
7 -16.0653 1.00000
8 -14.1774 1.00000
9 -12.9192 1.00000
10 -11.9756 1.00000
11 -11.5839 1.00000
12 -10.9761 1.00000
13 -10.8498 1.00000
14 -10.6766 1.00000
15 -10.4108 1.00000
16 -10.0846 1.00000
17 -10.0679 1.00000
18 -9.9166 1.00000
19 -9.0625 1.00000
20 -8.0199 1.00000
21 -7.7386 1.00000
22 -7.3764 1.00000
23 -7.1498 1.00000
24 -6.8605 1.00000
25 -6.6416 1.00000
26 -6.0904 1.00011
27 -4.2904 -0.00000
28 -2.9958 -0.00000
29 -1.2738 -0.00000
30 -0.7728 -0.00000
31 -0.4021 -0.00000
32 -0.2686 -0.00000
33 -0.2059 -0.00000
34 -0.1124 0.00000
35 0.0939 0.00000
36 0.1560 0.00000
37 0.2536 0.00000
38 0.3067 0.00000
39 0.3346 0.00000
40 0.3388 0.00000
41 0.3836 0.00000
42 0.4647 0.00000
43 0.4866 0.00000
44 0.5501 0.00000
45 0.5569 0.00000
46 0.5614 0.00000
47 0.5857 0.00000
48 0.5955 0.00000
49 0.6331 0.00000
50 0.6594 0.00000
51 0.6734 0.00000
52 0.7493 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.665 27.444 -0.006 -0.003 -0.017 -0.012 -0.006 -0.033
27.444 38.305 -0.009 -0.004 -0.024 -0.016 -0.008 -0.046
-0.006 -0.009 4.355 0.002 0.001 8.125 0.004 0.001
-0.003 -0.004 0.002 4.358 0.000 0.004 8.130 0.001
-0.017 -0.024 0.001 0.000 4.355 0.001 0.001 8.125
-0.012 -0.016 8.125 0.004 0.001 15.169 0.008 0.002
-0.006 -0.008 0.004 8.130 0.001 0.008 15.178 0.001
-0.033 -0.046 0.001 0.001 8.125 0.002 0.001 15.168
pseudopotential strength for first ion, spin component: 2
19.665 27.444 -0.006 -0.001 -0.016 -0.012 -0.002 -0.029
27.444 38.305 -0.009 -0.002 -0.022 -0.017 -0.003 -0.041
-0.006 -0.009 4.355 0.003 0.001 8.126 0.005 0.001
-0.001 -0.002 0.003 4.356 -0.000 0.005 8.128 -0.000
-0.016 -0.022 0.001 -0.000 4.356 0.001 -0.000 8.127
-0.012 -0.017 8.126 0.005 0.001 15.169 0.009 0.003
-0.002 -0.003 0.005 8.128 -0.000 0.009 15.173 -0.000
-0.029 -0.041 0.001 -0.000 8.127 0.003 -0.000 15.172
total augmentation occupancy for first ion, spin component: 1
11.186 -5.774 -0.509 1.023 0.760 0.216 -0.435 -0.329
-5.774 3.181 0.401 -0.693 -0.404 -0.155 0.278 0.180
-0.509 0.401 5.745 -0.392 -0.109 -1.854 0.087 0.039
1.023 -0.693 -0.392 3.375 -0.887 0.090 -0.935 0.346
0.760 -0.404 -0.109 -0.887 6.452 0.041 0.345 -2.117
0.216 -0.155 -1.854 0.090 0.041 0.622 -0.019 -0.016
-0.435 0.278 0.087 -0.935 0.345 -0.019 0.274 -0.128
-0.329 0.180 0.039 0.346 -2.117 -0.016 -0.128 0.730
total augmentation occupancy for first ion, spin component: 2
0.033 -0.025 0.008 -0.013 0.012 -0.004 0.007 -0.008
-0.025 0.020 -0.004 -0.010 -0.025 0.003 -0.002 0.008
0.008 -0.004 -0.001 -0.009 0.001 -0.003 0.002 -0.002
-0.013 -0.010 -0.009 0.032 0.010 0.002 -0.006 -0.000
0.012 -0.025 0.001 0.010 0.010 -0.002 -0.001 -0.013
-0.004 0.003 -0.003 0.002 -0.002 0.002 -0.001 0.001
0.007 -0.002 0.002 -0.006 -0.001 -0.001 0.002 -0.000
-0.008 0.008 -0.002 -0.000 -0.013 0.001 -0.000 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1052.22682 1980.41784 649.08547 127.11969 -454.81849 -392.65964
Hartree 1675.54375 2513.77626 1411.68643 99.85183 -354.58588 -304.97219
E(xc) -214.46655 -214.09493 -214.00675 0.06319 -0.08915 -0.16773
Local -3299.47806 -5058.89593 -2622.82628 -230.97634 798.49054 694.03048
n-local -86.50117 -86.91791 -94.83360 -1.31129 -5.94672 -1.86678
augment 14.43180 14.05178 14.92509 0.54501 1.69447 0.35520
Kinetic 853.01908 845.56918 851.95444 4.73234 16.50191 5.88858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2801900 -5.1495669 -3.0710597 0.0244238 1.2466793 0.6079243
in kB -0.5714686 -0.6875433 -0.4100318 0.0032609 0.1664501 0.0811669
external PRESSURE = -0.5563479 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.880E+01 0.140E+02 0.535E+02 -.234E+01 -.119E+02 -.524E+02 -.587E+01 -.210E+01 -.445E+00 -.327E-04 0.117E-03 0.205E-04
0.647E+01 -.106E+02 0.171E+03 -.103E+02 0.914E+01 -.170E+03 0.385E+01 0.190E+01 -.789E+00 0.108E-04 -.264E-05 0.107E-04
-.108E+03 -.186E+03 0.271E+02 0.109E+03 0.187E+03 -.262E+02 -.660E+00 -.109E+01 -.103E+01 0.179E-04 -.372E-04 0.419E-05
0.111E+03 0.158E+03 -.951E+02 -.115E+03 -.161E+03 0.992E+02 0.458E+01 0.300E+01 -.412E+01 0.231E-04 0.198E-04 -.269E-04
0.102E+02 -.749E+01 0.222E+01 -.989E+01 0.790E+01 -.231E+01 -.431E+00 -.650E+00 0.505E-01 -.528E-04 -.405E-04 -.477E-05
0.160E+03 -.146E+03 0.207E+02 -.163E+03 0.151E+03 -.231E+02 0.395E+01 -.479E+01 0.228E+01 0.148E-03 -.821E-04 0.514E-04
-.114E+02 0.510E+01 0.847E+02 0.121E+02 -.625E+01 -.908E+02 -.805E+00 0.813E+00 0.568E+01 0.161E-04 -.850E-05 -.194E-05
-.411E+02 -.573E+02 0.387E+02 0.436E+02 0.606E+02 -.417E+02 -.266E+01 -.362E+01 0.325E+01 0.159E-04 -.134E-04 -.676E-05
-.294E+02 -.422E+02 -.563E+02 0.300E+02 0.429E+02 0.620E+02 -.615E+00 -.176E+00 -.579E+01 -.197E-05 -.164E-04 -.109E-05
-.125E+02 0.766E+02 -.306E+02 0.149E+02 -.815E+02 0.323E+02 -.208E+01 0.494E+01 -.172E+01 0.130E-04 -.324E-06 -.144E-04
0.292E+02 -.276E+01 -.722E+02 -.306E+02 0.592E+01 0.769E+02 0.117E+01 -.304E+01 -.471E+01 0.195E-04 0.742E-05 -.315E-04
0.683E+02 0.391E+02 0.224E+02 -.733E+02 -.403E+02 -.253E+02 0.474E+01 0.136E+01 0.283E+01 0.367E-04 0.869E-05 -.135E-06
-.323E+02 0.330E+02 -.196E+01 0.365E+02 -.366E+02 0.223E+01 -.427E+01 0.380E+01 -.271E+00 -.167E-04 -.202E-04 0.958E-06
0.263E+02 -.788E+01 0.438E+02 -.289E+02 0.879E+01 -.488E+02 0.268E+01 -.868E+00 0.500E+01 -.166E-04 -.988E-05 -.109E-04
0.237E+02 -.175E+02 -.421E+02 -.260E+02 0.195E+02 0.470E+02 0.236E+01 -.198E+01 -.488E+01 -.173E-04 -.692E-05 0.116E-04
0.823E+02 0.231E+01 0.115E+02 -.876E+02 -.439E+01 -.121E+02 0.524E+01 0.183E+01 0.840E+00 0.561E-04 -.317E-05 0.112E-04
0.249E+02 -.690E+02 -.405E+02 -.251E+02 0.732E+02 0.440E+02 0.368E+00 -.440E+01 -.339E+01 0.295E-04 -.346E-04 -.151E-04
0.138E+02 -.466E+02 0.590E+02 -.119E+02 0.484E+02 -.637E+02 -.166E+01 -.198E+01 0.486E+01 0.261E-04 -.191E-04 0.226E-04
-.620E+02 0.205E+03 0.917E+02 0.854E+02 -.221E+03 -.109E+03 -.238E+02 0.156E+02 0.165E+02 -.498E-04 0.605E-04 -.388E-04
-.317E+03 0.664E+02 -.762E+02 0.350E+03 -.679E+02 0.796E+02 -.324E+02 0.133E+01 -.298E+01 0.102E-03 0.133E-03 0.101E-04
0.947E+02 -.288E+02 -.192E+03 -.961E+02 0.169E+02 0.222E+03 0.132E+01 0.120E+02 -.306E+02 0.242E-04 0.974E-04 0.341E-04
-----------------------------------------------------------------------------------------------
0.450E+02 -.218E+02 0.194E+02 0.568E-13 0.107E-13 0.568E-13 -.450E+02 0.218E+02 -.195E+02 0.351E-03 0.149E-03 0.252E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04081 9.88651 10.27533 0.585262 -0.044024 0.650293
6.68210 11.10865 8.97144 0.053465 0.403477 -0.206421
7.33941 12.20412 9.46811 -0.130945 -0.229342 -0.056826
4.78310 7.59882 11.29964 0.150619 0.027252 -0.061701
24.52669 10.05330 9.66636 -0.099059 -0.234713 -0.035280
3.98896 11.71511 10.56676 0.096567 0.176563 -0.119512
6.82035 10.95111 7.90633 -0.181742 -0.336243 -0.390578
7.86591 12.92634 8.81740 -0.191041 -0.245429 0.241567
7.44079 12.27477 10.55477 -0.061128 0.529980 -0.132067
5.20288 6.63623 11.63091 0.294429 0.082037 -0.108301
4.55837 8.18630 12.19779 -0.200569 0.117964 0.005834
3.86849 7.35000 10.75095 -0.240511 0.207038 -0.123327
25.34174 9.32914 9.71821 -0.037599 0.131512 -0.005627
24.01757 10.21860 8.71597 0.080504 0.048801 0.072635
24.08140 10.42682 10.58703 0.052669 0.051284 -0.024520
2.96643 11.34110 10.40769 -0.000195 -0.250396 0.159918
3.92448 12.58242 11.24883 0.176922 -0.247229 0.091725
4.33617 12.09844 9.58597 0.162476 -0.153601 0.204905
5.73667 8.27278 10.46634 -0.376033 -0.016027 -0.327603
7.66401 9.90978 10.47382 0.006106 -0.165991 0.490989
4.84146 10.68876 11.11135 -0.140198 0.147086 -0.326102
-----------------------------------------------------------------------------------
total drift: 0.011296 0.005552 -0.053377
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5692004919 eV
energy without entropy= -111.5814057945 energy(sigma->0) = -111.57326893
d Force = 0.5614972E-01[ 0.496E-01, 0.627E-01] d Energy = 0.5620387E-01-0.541E-04
d Force = 0.4260363E+00[ 0.709E+00, 0.143E+00] d Ewald = 0.4262808E+00-0.244E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.056204 1 .order -0.056150 -0.062690 -0.049610
(g-gl).g = 0.162E+00 g.g = 0.237E+00 gl.gl = 0.268E+00
g(Force) = 0.237E+00 g(Stress)= 0.000E+00 ortho = 0.435E-01
gamma = 0.60245
trial = 0.23807
opt step = 0.95228 (harmonic = 1.14105) maximal distance =0.11892752
next E = -111.663229 (d E = -0.15023)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2757784E+00 (-0.1256107E+02)
number of electron 54.0000006 magnetization 1.9996424
augmentation part 2.3906781 magnetization 0.2139414
free energy = -0.111293417225E+03 energy without entropy= -0.111305666436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3205327E+00 (-0.3812098E+00)
number of electron 54.0000008 magnetization 1.9996572
augmentation part 2.4143073 magnetization 0.2122684
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7188
0.7188
free energy = -0.111613949968E+03 energy without entropy= -0.111621376606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3384766E-01 (-0.8992339E-02)
number of electron 54.0000008 magnetization 1.9996755
augmentation part 2.4010364 magnetization 0.2132044
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
1.2671 0.7599
free energy = -0.111647797628E+03 energy without entropy= -0.111655352458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1011345E-01 (-0.5695559E-02)
number of electron 54.0000008 magnetization 1.9996938
augmentation part 2.3866356 magnetization 0.2135572
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
1.9532 0.8150 0.6657
free energy = -0.111637684176E+03 energy without entropy= -0.111643954441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.7071368E-02 (-0.1069437E-02)
number of electron 54.0000007 magnetization 1.9997143
augmentation part 2.3902119 magnetization 0.2128491
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0942
2.1248 0.7778 0.7778 0.6963
free energy = -0.111644755545E+03 energy without entropy= -0.111650722719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1377436E-02 (-0.3147679E-03)
number of electron 54.0000008 magnetization 1.9997340
augmentation part 2.3924964 magnetization 0.2123022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
2.2809 0.9614 0.9614 0.6559 0.7623
free energy = -0.111646132981E+03 energy without entropy= -0.111652027575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1462831E-02 (-0.3707001E-04)
number of electron 54.0000008 magnetization 1.9997587
augmentation part 2.3922144 magnetization 0.2123743
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.2989 1.0980 1.0980 0.7854 0.7854 0.6472
free energy = -0.111647595811E+03 energy without entropy= -0.111653450612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1405815E-02 (-0.1872856E-04)
number of electron 54.0000008 magnetization 1.9997832
augmentation part 2.3928716 magnetization 0.2123659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
2.4409 1.6171 1.1085 0.8435 0.8435 0.6938 0.6363
free energy = -0.111649001627E+03 energy without entropy= -0.111654828624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9936878E-03 (-0.9660840E-05)
number of electron 54.0000008 magnetization 1.9998067
augmentation part 2.3931275 magnetization 0.2123536
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
2.4941 1.7984 0.9997 0.9997 0.8261 0.8261 0.6232 0.6949
free energy = -0.111649995315E+03 energy without entropy= -0.111655809751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8007231E-03 (-0.4255991E-05)
number of electron 54.0000008 magnetization 1.9998407
augmentation part 2.3929920 magnetization 0.2124145
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
2.5321 2.1685 1.2346 1.2346 0.8082 0.8082 0.7742 0.6831 0.6221
free energy = -0.111650796038E+03 energy without entropy= -0.111656605022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8282018E-03 (-0.4025953E-05)
number of electron 54.0000008 magnetization 1.9998831
augmentation part 2.3931124 magnetization 0.2124417
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
2.9259 2.4562 1.4896 1.2227 0.8193 0.8193 0.8769 0.8769 0.6675 0.6226
free energy = -0.111651624240E+03 energy without entropy= -0.111657429735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7493317E-03 (-0.5898530E-05)
number of electron 54.0000008 magnetization 1.9999051
augmentation part 2.3931101 magnetization 0.2124464
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
4.1849 2.5625 1.6937 1.0849 1.0373 1.0373 0.7919 0.7919 0.7340 0.6197
0.6676
free energy = -0.111652373571E+03 energy without entropy= -0.111658179341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3729207E-03 (-0.1594985E-05)
number of electron 54.0000008 magnetization 1.9999237
augmentation part 2.3930392 magnetization 0.2124832
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4091
4.8415 2.5274 1.7548 1.1828 1.1828 0.9147 0.9147 0.7967 0.7967 0.7143
0.6613 0.6215
free energy = -0.111652746492E+03 energy without entropy= -0.111658553282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3331690E-03 (-0.8928143E-06)
number of electron 54.0000008 magnetization 1.9999442
augmentation part 2.3930493 magnetization 0.2125059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
5.8801 2.4950 2.1699 1.4068 1.4068 0.9769 0.9769 0.7947 0.7947 0.8153
0.7170 0.6251 0.6475
free energy = -0.111653079661E+03 energy without entropy= -0.111658887258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 15) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3403269E-03 (-0.1106787E-05)
number of electron 54.0000008 magnetization 1.9999556
augmentation part 2.3930881 magnetization 0.2125066
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
6.6872 2.8080 2.4166 1.4736 1.4736 0.9670 0.9670 0.9786 0.8005 0.8005
0.7457 0.7038 0.6291 0.6388
free energy = -0.111653419988E+03 energy without entropy= -0.111659228293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1463965E-03 (-0.2661282E-06)
number of electron 54.0000008 magnetization 1.9999699
augmentation part 2.3930860 magnetization 0.2125173
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6482
7.4183 3.2760 2.4701 1.5741 1.5741 0.9997 0.9997 1.0788 1.0788 0.7984
0.7984 0.7271 0.6736 0.6277 0.6277
free energy = -0.111653566384E+03 energy without entropy= -0.111659374872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1307526E-03 (-0.3477649E-06)
number of electron 54.0000008 magnetization 1.9999780
augmentation part 2.3930828 magnetization 0.2125235
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
8.0899 3.9285 2.5187 2.0416 1.4411 1.4411 0.9734 0.9734 1.0175 0.8019
0.8019 0.8048 0.7417 0.6587 0.6249 0.6249
free energy = -0.111653697137E+03 energy without entropy= -0.111659505752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 18) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4874255E-04 (-0.1077693E-06)
number of electron 54.0000008 magnetization 1.9999841
augmentation part 2.3930853 magnetization 0.2125302
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7303
8.4501 4.2947 2.5105 2.1987 1.4868 1.4868 1.0347 1.0347 0.9701 0.9701
0.7994 0.7994 0.7606 0.7125 0.6616 0.6224 0.6224
free energy = -0.111653745879E+03 energy without entropy= -0.111659554492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2152000E-04 (-0.3880640E-07)
number of electron 54.0000008 magnetization 1.9999918
augmentation part 2.3930869 magnetization 0.2125389
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
8.7829 4.6528 2.4661 2.4661 1.8049 1.3345 1.3345 1.1963 0.9862 0.9862
0.8008 0.8008 0.9170 0.7513 0.6996 0.6525 0.6235 0.6235
free energy = -0.111653767399E+03 energy without entropy= -0.111659575999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1676924E-04 (-0.3961910E-07)
number of electron 54.0000008 magnetization 1.9999954
augmentation part 2.3930858 magnetization 0.2125427
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7913
8.9569 5.1889 2.8366 2.5229 1.9295 1.3852 1.3852 1.0372 1.0372 0.9963
0.9963 0.7993 0.7993 0.8503 0.7417 0.6858 0.6255 0.6255 0.6347
free energy = -0.111653784169E+03 energy without entropy= -0.111659592776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4615018E-05 (-0.1014287E-07)
number of electron 54.0000008 magnetization 1.9999954
augmentation part 2.3930858 magnetization 0.2125427
free energy = -0.111653788784E+03 energy without entropy= -0.111659597393E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1851 2 -59.3081 3 -59.3660 4 -59.6974 5 -58.5119
6 -59.8147 7 -42.3490 8 -42.3476 9 -42.3943 10 -41.8730
11 -41.9732 12 -41.9382 13 -42.1221 14 -42.1011 15 -42.0540
16 -41.9388 17 -42.0375 18 -42.0150 19 -80.6625 20 -79.7389
21 -80.5369
E-fermi : -5.3263 XC(G=0): -0.2833 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4873 1.00000
2 -24.8639 1.00000
3 -23.3917 1.00000
4 -19.2873 1.00000
5 -17.1000 1.00000
6 -16.8540 1.00000
7 -16.8337 1.00000
8 -14.3889 1.00000
9 -13.0101 1.00000
10 -12.1800 1.00000
11 -11.7181 1.00000
12 -11.0504 1.00000
13 -10.8801 1.00000
14 -10.7338 1.00000
15 -10.4926 1.00000
16 -10.2321 1.00000
17 -10.1562 1.00000
18 -10.1156 1.00000
19 -9.4149 1.00000
20 -8.7081 1.00000
21 -8.0826 1.00000
22 -7.6493 1.00000
23 -7.3773 1.00000
24 -7.1445 1.00000
25 -6.8702 1.00000
26 -6.3913 1.00000
27 -6.0439 1.00000
28 -5.4947 1.00001
29 -1.8289 -0.00000
30 -0.7783 -0.00000
31 -0.4868 -0.00000
32 -0.3996 -0.00000
33 -0.2967 -0.00000
34 -0.2093 -0.00000
35 0.0163 0.00000
36 0.1282 0.00000
37 0.2383 0.00000
38 0.2724 0.00000
39 0.3120 0.00000
40 0.3429 0.00000
41 0.3608 0.00000
42 0.4168 0.00000
43 0.4619 0.00000
44 0.4995 0.00000
45 0.5151 0.00000
46 0.5281 0.00000
47 0.5640 0.00000
48 0.5689 0.00000
49 0.6167 0.00000
50 0.6330 0.00000
51 0.6553 0.00000
52 0.6985 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4537 1.00000
2 -24.8523 1.00000
3 -22.4768 1.00000
4 -19.0255 1.00000
5 -17.0810 1.00000
6 -16.8287 1.00000
7 -15.9079 1.00000
8 -14.2347 1.00000
9 -12.9627 1.00000
10 -12.1051 1.00000
11 -11.6483 1.00000
12 -11.0301 1.00000
13 -10.8609 1.00000
14 -10.7230 1.00000
15 -10.4797 1.00000
16 -10.0892 1.00000
17 -9.9068 1.00000
18 -9.8668 1.00000
19 -9.1562 1.00000
20 -8.1518 1.00000
21 -7.8490 1.00000
22 -7.4770 1.00000
23 -7.2160 1.00000
24 -6.9920 1.00000
25 -6.7669 1.00000
26 -6.2054 1.00000
27 -4.6539 -0.00001
28 -2.8052 -0.00000
29 -1.4252 -0.00000
30 -0.7206 -0.00000
31 -0.4024 -0.00000
32 -0.2683 -0.00000
33 -0.2367 -0.00000
34 -0.1389 -0.00000
35 0.0432 0.00000
36 0.1436 0.00000
37 0.2441 0.00000
38 0.2925 0.00000
39 0.3220 0.00000
40 0.3829 0.00000
41 0.4081 0.00000
42 0.4606 0.00000
43 0.4676 0.00000
44 0.5274 0.00000
45 0.5377 0.00000
46 0.5557 0.00000
47 0.5685 0.00000
48 0.5920 0.00000
49 0.6284 0.00000
50 0.6482 0.00000
51 0.6704 0.00000
52 0.7295 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.678 27.462 -0.008 -0.002 -0.015 -0.015 -0.004 -0.029
27.462 38.330 -0.011 -0.003 -0.022 -0.021 -0.005 -0.040
-0.008 -0.011 4.357 0.002 0.001 8.128 0.004 0.002
-0.002 -0.003 0.002 4.359 0.001 0.004 8.133 0.001
-0.015 -0.022 0.001 0.001 4.357 0.002 0.001 8.128
-0.015 -0.021 8.128 0.004 0.002 15.175 0.007 0.003
-0.004 -0.005 0.004 8.133 0.001 0.007 15.183 0.002
-0.029 -0.040 0.002 0.001 8.128 0.003 0.002 15.175
pseudopotential strength for first ion, spin component: 2
19.679 27.464 -0.008 -0.000 -0.014 -0.015 -0.001 -0.026
27.464 38.333 -0.011 -0.001 -0.019 -0.021 -0.001 -0.036
-0.008 -0.011 4.357 0.002 0.001 8.130 0.004 0.002
-0.000 -0.001 0.002 4.359 0.000 0.004 8.132 0.000
-0.014 -0.019 0.001 0.000 4.358 0.002 0.000 8.131
-0.015 -0.021 8.130 0.004 0.002 15.177 0.008 0.004
-0.001 -0.001 0.004 8.132 0.000 0.008 15.181 0.001
-0.026 -0.036 0.002 0.000 8.131 0.004 0.001 15.180
total augmentation occupancy for first ion, spin component: 1
11.101 -5.721 -0.662 0.885 0.967 0.273 -0.380 -0.409
-5.721 3.151 0.493 -0.607 -0.528 -0.188 0.245 0.227
-0.662 0.493 5.771 -0.257 0.057 -1.864 0.035 -0.024
0.885 -0.607 -0.257 3.322 -0.626 0.039 -0.914 0.245
0.967 -0.528 0.057 -0.626 6.392 -0.023 0.245 -2.094
0.273 -0.188 -1.864 0.039 -0.023 0.626 0.000 0.009
-0.380 0.245 0.035 -0.914 0.245 0.000 0.266 -0.090
-0.409 0.227 -0.024 0.245 -2.094 0.009 -0.090 0.721
total augmentation occupancy for first ion, spin component: 2
0.024 -0.020 0.008 -0.012 0.015 -0.004 0.006 -0.009
-0.020 0.015 -0.005 -0.006 -0.026 0.003 -0.002 0.009
0.008 -0.005 -0.003 -0.006 0.003 -0.002 0.002 -0.003
-0.012 -0.006 -0.006 0.021 0.009 0.002 -0.006 -0.001
0.015 -0.026 0.003 0.009 0.010 -0.002 -0.001 -0.013
-0.004 0.003 -0.002 0.002 -0.002 0.001 -0.001 0.001
0.006 -0.002 0.002 -0.006 -0.001 -0.001 0.002 -0.000
-0.009 0.009 -0.003 -0.001 -0.013 0.001 -0.000 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1034.53010 1967.81719 674.73886 139.40300 -418.79934 -371.18910
Hartree 1662.00764 2500.96458 1429.95831 103.07271 -330.29017 -288.63895
E(xc) -214.42337 -214.08600 -213.92316 0.07577 -0.02736 -0.21049
Local -3268.84414 -5033.34849 -2666.28187 -245.39424 738.92452 656.24515
n-local -86.64844 -86.70557 -94.61657 -1.10154 -5.95370 -1.22304
augment 14.52314 14.00740 14.88125 0.46660 1.69852 0.32446
Kinetic 853.79734 845.13915 850.62406 4.30636 15.45670 5.75747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1135772 -5.2676026 -3.6749719 0.8286485 1.0091737 1.0655047
in kB -0.5492233 -0.7033028 -0.4906631 0.1106368 0.1347396 0.1422606
external PRESSURE = -0.5810631 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.849E+01 0.137E+02 0.470E+02 -.197E+01 -.116E+02 -.463E+02 -.676E+01 -.152E+01 -.192E+00 -.375E-04 0.548E-04 0.445E-04
0.103E+02 -.764E+01 0.174E+03 -.143E+02 0.537E+01 -.174E+03 0.401E+01 0.162E+01 -.105E+01 -.178E-04 0.355E-04 -.238E-04
-.111E+03 -.186E+03 0.296E+02 0.112E+03 0.187E+03 -.289E+02 -.584E+00 -.977E+00 -.140E+01 -.245E-04 0.346E-04 -.191E-04
0.108E+03 0.161E+03 -.980E+02 -.113E+03 -.165E+03 0.103E+03 0.437E+01 0.311E+01 -.439E+01 -.849E-04 -.745E-04 0.104E-03
0.779E+01 -.112E+02 0.248E+01 -.734E+01 0.119E+02 -.250E+01 -.747E+00 -.873E+00 0.207E+00 0.781E-06 -.140E-04 0.684E-05
0.160E+03 -.144E+03 0.215E+02 -.164E+03 0.148E+03 -.240E+02 0.392E+01 -.485E+01 0.227E+01 0.527E-04 -.388E-04 0.510E-04
-.134E+02 0.789E+01 0.825E+02 0.140E+02 -.902E+01 -.872E+02 -.942E+00 0.105E+01 0.519E+01 -.674E-05 0.808E-05 -.893E-05
-.436E+02 -.542E+02 0.403E+02 0.460E+02 0.572E+02 -.432E+02 -.281E+01 -.323E+01 0.334E+01 -.103E-04 0.813E-05 -.395E-05
-.277E+02 -.450E+02 -.557E+02 0.281E+02 0.460E+02 0.619E+02 -.433E+00 -.503E+00 -.601E+01 -.376E-05 0.751E-05 -.175E-06
-.140E+02 0.765E+02 -.298E+02 0.165E+02 -.812E+02 0.313E+02 -.214E+01 0.487E+01 -.164E+01 -.205E-04 0.927E-05 0.855E-05
0.286E+02 -.207E+01 -.723E+02 -.300E+02 0.518E+01 0.770E+02 0.116E+01 -.300E+01 -.473E+01 -.486E-05 -.183E-04 0.126E-05
0.686E+02 0.400E+02 0.204E+02 -.735E+02 -.412E+02 -.231E+02 0.476E+01 0.145E+01 0.262E+01 0.119E-04 -.588E-05 0.226E-04
-.317E+02 0.343E+02 -.226E+01 0.362E+02 -.384E+02 0.257E+01 -.424E+01 0.402E+01 -.315E+00 0.219E-04 -.156E-04 0.367E-05
0.274E+02 -.690E+01 0.439E+02 -.303E+02 0.774E+01 -.490E+02 0.284E+01 -.744E+00 0.503E+01 -.120E-04 -.970E-06 -.135E-04
0.245E+02 -.164E+02 -.422E+02 -.269E+02 0.183E+02 0.470E+02 0.246E+01 -.182E+01 -.486E+01 -.908E-05 0.272E-05 0.156E-04
0.812E+02 0.432E+01 0.115E+02 -.859E+02 -.633E+01 -.121E+02 0.499E+01 0.201E+01 0.817E+00 -.205E-04 -.812E-05 0.224E-05
0.259E+02 -.693E+02 -.392E+02 -.262E+02 0.735E+02 0.426E+02 0.460E+00 -.447E+01 -.332E+01 -.107E-05 0.238E-04 0.240E-04
0.140E+02 -.451E+02 0.596E+02 -.122E+02 0.469E+02 -.642E+02 -.166E+01 -.182E+01 0.491E+01 0.771E-05 0.128E-04 -.222E-04
-.528E+02 0.199E+03 0.111E+03 0.737E+02 -.214E+03 -.131E+03 -.210E+02 0.153E+02 0.203E+02 -.181E-03 -.866E-04 0.993E-04
-.315E+03 0.625E+02 -.875E+02 0.348E+03 -.633E+02 0.918E+02 -.329E+02 0.742E+00 -.382E+01 0.126E-04 -.187E-04 0.197E-04
0.891E+02 -.324E+02 -.199E+03 -.892E+02 0.222E+02 0.229E+03 0.306E+00 0.102E+02 -.310E+02 0.790E-04 -.359E-04 0.138E-03
-----------------------------------------------------------------------------------------------
0.450E+02 -.205E+02 0.181E+02 0.000E+00 -.107E-12 -.568E-13 -.450E+02 0.206E+02 -.181E+02 -.248E-03 -.120E-03 0.450E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05138 9.88912 10.30966 -0.248966 0.545941 0.537465
6.65611 11.11203 8.97569 0.013541 -0.652004 -0.984076
7.32199 12.18547 9.46886 0.321760 0.329689 -0.680519
4.79939 7.59958 11.26859 -0.211830 -0.318881 0.107639
24.54440 10.07149 9.66095 -0.289151 -0.116196 0.185950
3.98954 11.74422 10.58406 -0.058621 -0.329087 -0.194131
6.83915 10.89461 7.89836 -0.324182 -0.077252 0.487520
7.89559 12.85455 8.78714 -0.330100 -0.233758 0.508533
7.38738 12.30774 10.54059 -0.010710 0.525201 0.262627
5.24009 6.63765 11.58794 0.267065 0.199140 -0.119248
4.58069 8.18279 12.17175 -0.154772 0.098703 0.013997
3.86750 7.33042 10.75061 -0.146129 0.225927 -0.072624
25.32885 9.32819 9.71886 0.232381 -0.074285 -0.007112
24.01624 10.20998 8.72468 -0.011982 0.102011 -0.166064
24.07849 10.41736 10.58259 0.070781 0.083217 -0.015493
2.97158 11.32549 10.42259 0.301674 -0.002168 0.223115
3.90676 12.62183 11.24969 0.158807 -0.254776 0.072329
4.33831 12.10038 9.59236 0.134295 -0.107622 0.257282
5.69619 8.28299 10.40324 -0.103782 0.211109 -0.434369
7.65620 9.92515 10.56301 0.250198 -0.120338 0.529559
4.86198 10.73809 11.15978 0.139724 -0.034571 -0.512382
-----------------------------------------------------------------------------------
total drift: -0.005812 0.018186 0.020807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6537887837 eV
energy without entropy= -111.6595973932 energy(sigma->0) = -111.65572499
d Force = 0.8355824E-01[ 0.183E-01, 0.149E+00] d Energy = 0.8458829E-01-0.103E-02
d Force = 0.4632844E+01[ 0.714E+01, 0.213E+01] d Ewald = 0.4643964E+01-0.111E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6772563E-02 (-0.2330851E+01)
number of electron 53.9999960 magnetization 2.0000035
augmentation part 2.3916647 magnetization 0.2132056
free energy = -0.111660556732E+03 energy without entropy= -0.111666386263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4086362E-01 (-0.5751446E-01)
number of electron 53.9999961 magnetization 2.0000136
augmentation part 2.3969722 magnetization 0.2136683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7368
0.7368
free energy = -0.111701420351E+03 energy without entropy= -0.111707296236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1234894E-01 (-0.9879455E-03)
number of electron 53.9999961 magnetization 2.0000291
augmentation part 2.3933914 magnetization 0.2141721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0730
1.4145 0.7316
free energy = -0.111713769293E+03 energy without entropy= -0.111719629971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2145967E-03 (-0.5740130E-03)
number of electron 53.9999961 magnetization 2.0000389
augmentation part 2.3903337 magnetization 0.2144659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
2.0924 0.8707 0.6642
free energy = -0.111713983890E+03 energy without entropy= -0.111719839126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2022072E-02 (-0.1527542E-03)
number of electron 53.9999961 magnetization 2.0000475
augmentation part 2.3914904 magnetization 0.2142383
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
2.1726 0.8008 0.8008 0.6798
free energy = -0.111716005962E+03 energy without entropy= -0.111721874212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3037035E-03 (-0.1919907E-04)
number of electron 53.9999961 magnetization 2.0000570
augmentation part 2.3917882 magnetization 0.2141375
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
2.2835 1.0514 1.0514 0.7296 0.6504
free energy = -0.111716309666E+03 energy without entropy= -0.111722175034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2823073E-03 (-0.4583446E-05)
number of electron 53.9999961 magnetization 2.0000660
augmentation part 2.3916463 magnetization 0.2141664
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
2.3110 1.2000 1.2000 0.6558 0.7498 0.7498
free energy = -0.111716591973E+03 energy without entropy= -0.111722454805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1883001E-03 (-0.1610695E-05)
number of electron 53.9999961 magnetization 2.0000756
augmentation part 2.3918555 magnetization 0.2141472
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
2.4763 1.6039 1.1738 0.8243 0.8243 0.6446 0.7116
free energy = -0.111716780273E+03 energy without entropy= -0.111722645828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1358289E-03 (-0.5689516E-06)
number of electron 53.9999961 magnetization 2.0000823
augmentation part 2.3919008 magnetization 0.2141428
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
2.5136 1.7433 1.0249 1.0249 0.8025 0.8025 0.6342 0.6854
free energy = -0.111716916102E+03 energy without entropy= -0.111722782203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6948840E-04 (-0.1713958E-06)
number of electron 53.9999961 magnetization 2.0000944
augmentation part 2.3918847 magnetization 0.2141644
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
2.5241 2.0272 1.2889 1.2889 0.7952 0.7952 0.8156 0.6698 0.6326
free energy = -0.111716985590E+03 energy without entropy= -0.111722851084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9840072E-04 (-0.2219620E-06)
number of electron 53.9999961 magnetization 2.0001037
augmentation part 2.3918820 magnetization 0.2141755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
2.6316 2.3915 1.4208 1.4208 0.7886 0.7886 0.7816 0.7816 0.6257 0.6678
free energy = -0.111717083991E+03 energy without entropy= -0.111722949368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5436663E-04 (-0.1584024E-06)
number of electron 53.9999961 magnetization 2.0001153
augmentation part 2.3918887 magnetization 0.2141804
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
2.9484 2.5318 1.4118 1.4118 1.0631 1.0631 0.8097 0.8097 0.7253 0.6585
0.6248
free energy = -0.111717138358E+03 energy without entropy= -0.111723004036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4639491E-04 (-0.1647267E-06)
number of electron 53.9999961 magnetization 2.0001244
augmentation part 2.3918873 magnetization 0.2141847
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
3.7034 2.5433 1.6224 1.3429 1.3429 0.8075 0.8075 0.9193 0.9193 0.7239
0.6555 0.6264
free energy = -0.111717184753E+03 energy without entropy= -0.111723050777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2233221E-04 (-0.9262110E-07)
number of electron 53.9999961 magnetization 2.0001306
augmentation part 2.3918816 magnetization 0.2141927
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
4.2203 2.5300 1.9086 1.3515 1.3515 1.0189 1.0189 0.8165 0.8165 0.7946
0.6992 0.6258 0.6495
free energy = -0.111717207085E+03 energy without entropy= -0.111723073098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 15) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1030053E-04 (-0.4267542E-07)
number of electron 53.9999961 magnetization 2.0001385
augmentation part 2.3918827 magnetization 0.2142007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
5.0308 2.5567 2.1378 1.4434 1.4434 1.1610 1.1610 0.8143 0.8143 0.9045
0.7536 0.6809 0.6285 0.6380
free energy = -0.111717217385E+03 energy without entropy= -0.111723083346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1009068E-04 (-0.4175222E-07)
number of electron 53.9999961 magnetization 2.0001444
augmentation part 2.3918868 magnetization 0.2142054
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4900
5.7407 2.6636 2.2981 1.5891 1.5891 1.1128 1.1128 1.0628 0.8168 0.8168
0.8739 0.7435 0.6677 0.6286 0.6335
free energy = -0.111717227476E+03 energy without entropy= -0.111723093433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5696993E-05 (-0.2047996E-07)
number of electron 53.9999961 magnetization 2.0001444
augmentation part 2.3918868 magnetization 0.2142054
free energy = -0.111717233173E+03 energy without entropy= -0.111723099140E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1796 2 -59.2916 3 -59.3897 4 -59.7100 5 -58.5092
6 -59.8218 7 -42.3919 8 -42.4404 9 -42.3618 10 -41.9036
11 -41.9827 12 -41.9346 13 -42.1135 14 -42.0990 15 -42.0736
16 -41.9529 17 -42.0309 18 -42.0375 19 -80.6493 20 -79.7632
21 -80.5298
E-fermi : -5.3387 XC(G=0): -0.2805 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 -24.8572 1.00000
3 -23.3815 1.00000
4 -19.2722 1.00000
5 -17.0961 1.00000
6 -16.8616 1.00000
7 -16.8403 1.00000
8 -14.4003 1.00000
9 -13.0002 1.00000
10 -12.1695 1.00000
11 -11.7155 1.00000
12 -11.0358 1.00000
13 -10.8869 1.00000
14 -10.7310 1.00000
15 -10.5173 1.00000
16 -10.1931 1.00000
17 -10.1448 1.00000
18 -10.1223 1.00000
19 -9.4330 1.00000
20 -8.7148 1.00000
21 -8.0868 1.00000
22 -7.6471 1.00000
23 -7.3977 1.00000
24 -7.1481 1.00000
25 -6.8744 1.00000
26 -6.3756 1.00000
27 -6.1341 1.00000
28 -5.5072 1.00008
29 -1.8833 -0.00000
30 -0.7019 -0.00000
31 -0.4671 -0.00000
32 -0.3794 -0.00000
33 -0.3029 -0.00000
34 -0.2037 -0.00000
35 0.0287 0.00000
36 0.1317 0.00000
37 0.2378 0.00000
38 0.2767 0.00000
39 0.3098 0.00000
40 0.3349 0.00000
41 0.3482 0.00000
42 0.4153 0.00000
43 0.4687 0.00000
44 0.5025 0.00000
45 0.5167 0.00000
46 0.5377 0.00000
47 0.5654 0.00000
48 0.5755 0.00000
49 0.6243 0.00000
50 0.6474 0.00000
51 0.6596 0.00000
52 0.6996 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4259 1.00000
2 -24.8461 1.00000
3 -22.4503 1.00000
4 -19.0154 1.00000
5 -17.0778 1.00000
6 -16.8353 1.00000
7 -15.9181 1.00000
8 -14.2503 1.00000
9 -12.9528 1.00000
10 -12.0972 1.00000
11 -11.6506 1.00000
12 -11.0164 1.00000
13 -10.8685 1.00000
14 -10.7201 1.00000
15 -10.5040 1.00000
16 -10.0581 1.00000
17 -9.8945 1.00000
18 -9.8722 1.00000
19 -9.1607 1.00000
20 -8.1594 1.00000
21 -7.8534 1.00000
22 -7.4709 1.00000
23 -7.2112 1.00000
24 -7.0035 1.00000
25 -6.7776 1.00000
26 -6.1870 1.00000
27 -4.7351 -0.00008
28 -2.8125 -0.00000
29 -1.4857 -0.00000
30 -0.6590 -0.00000
31 -0.3641 -0.00000
32 -0.2738 -0.00000
33 -0.2343 -0.00000
34 -0.1408 -0.00000
35 0.0508 0.00000
36 0.1522 0.00000
37 0.2433 0.00000
38 0.2910 0.00000
39 0.3298 0.00000
40 0.3786 0.00000
41 0.4063 0.00000
42 0.4578 0.00000
43 0.4853 0.00000
44 0.5295 0.00000
45 0.5492 0.00000
46 0.5614 0.00000
47 0.5727 0.00000
48 0.5834 0.00000
49 0.6367 0.00000
50 0.6529 0.00000
51 0.6750 0.00000
52 0.7358 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.676 27.460 -0.008 -0.000 -0.015 -0.015 -0.001 -0.028
27.460 38.327 -0.011 -0.000 -0.021 -0.020 -0.001 -0.039
-0.008 -0.011 4.356 0.002 0.001 8.127 0.004 0.002
-0.000 -0.000 0.002 4.358 0.000 0.004 8.132 0.001
-0.015 -0.021 0.001 0.000 4.356 0.002 0.001 8.127
-0.015 -0.020 8.127 0.004 0.002 15.173 0.007 0.003
-0.001 -0.001 0.004 8.132 0.001 0.007 15.181 0.002
-0.028 -0.039 0.002 0.001 8.127 0.003 0.002 15.173
pseudopotential strength for first ion, spin component: 2
19.678 27.462 -0.008 0.001 -0.013 -0.015 0.002 -0.025
27.462 38.331 -0.011 0.002 -0.019 -0.021 0.003 -0.035
-0.008 -0.011 4.357 0.002 0.001 8.129 0.004 0.002
0.001 0.002 0.002 4.358 0.000 0.004 8.131 0.000
-0.013 -0.019 0.001 0.000 4.358 0.002 0.000 8.131
-0.015 -0.021 8.129 0.004 0.002 15.176 0.008 0.004
0.002 0.003 0.004 8.131 0.000 0.008 15.180 0.001
-0.025 -0.035 0.002 0.000 8.131 0.004 0.001 15.179
total augmentation occupancy for first ion, spin component: 1
11.041 -5.685 -0.636 0.860 0.888 0.262 -0.368 -0.377
-5.685 3.130 0.473 -0.593 -0.480 -0.181 0.239 0.209
-0.636 0.473 5.731 -0.142 0.040 -1.849 -0.007 -0.017
0.860 -0.593 -0.142 3.329 -0.567 -0.004 -0.917 0.222
0.888 -0.480 0.040 -0.567 6.365 -0.016 0.222 -2.084
0.262 -0.181 -1.849 -0.004 -0.016 0.621 0.016 0.006
-0.368 0.239 -0.007 -0.917 0.222 0.016 0.267 -0.082
-0.377 0.209 -0.017 0.222 -2.084 0.006 -0.082 0.717
total augmentation occupancy for first ion, spin component: 2
0.019 -0.016 0.008 -0.011 0.015 -0.004 0.005 -0.009
-0.016 0.012 -0.006 -0.004 -0.026 0.003 -0.002 0.009
0.008 -0.006 -0.004 -0.005 0.003 -0.002 0.002 -0.003
-0.011 -0.004 -0.005 0.015 0.008 0.002 -0.005 -0.001
0.015 -0.026 0.003 0.008 0.009 -0.003 -0.001 -0.012
-0.004 0.003 -0.002 0.002 -0.003 0.001 -0.001 0.001
0.005 -0.002 0.002 -0.005 -0.001 -0.001 0.002 -0.000
-0.009 0.009 -0.003 -0.001 -0.012 0.001 -0.000 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1027.32414 1956.75886 687.25236 139.68009 -402.49442 -361.28581
Hartree 1655.39238 2492.83620 1438.99094 103.77147 -319.94563 -280.28636
E(xc) -214.37924 -214.05860 -213.87397 0.07727 -0.00297 -0.21826
Local -3255.01925 -5014.38803 -2687.60566 -246.42658 712.48709 637.65029
n-local -86.69259 -86.73709 -94.53665 -1.17102 -5.78853 -1.02581
augment 14.55100 14.01550 14.87399 0.44135 1.68398 0.32590
Kinetic 853.65366 844.88786 850.14544 4.39421 14.83517 5.62543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2257462 -5.7411492 -3.8094009 0.7667805 0.7746766 0.7853730
in kB -0.5641996 -0.7665283 -0.5086113 0.1023765 0.1034308 0.1048589
external PRESSURE = -0.6131130 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.571E+01 0.138E+02 0.429E+02 0.550E+00 -.118E+02 -.425E+02 -.647E+01 -.147E+01 -.139E+00 0.104E-03 0.605E-04 -.297E-04
0.106E+02 -.648E+01 0.174E+03 -.146E+02 0.417E+01 -.173E+03 0.414E+01 0.177E+01 -.853E+00 0.353E-04 -.138E-04 0.373E-04
-.111E+03 -.184E+03 0.301E+02 0.112E+03 0.185E+03 -.293E+02 -.680E+00 -.109E+01 -.128E+01 0.563E-05 -.566E-04 -.159E-05
0.106E+03 0.162E+03 -.986E+02 -.110E+03 -.165E+03 0.103E+03 0.421E+01 0.328E+01 -.444E+01 -.279E-04 -.458E-04 0.505E-04
0.701E+01 -.121E+02 0.270E+01 -.648E+01 0.129E+02 -.277E+01 -.775E+00 -.969E+00 0.181E+00 -.129E-04 -.453E-04 0.318E-05
0.161E+03 -.143E+03 0.217E+02 -.165E+03 0.148E+03 -.242E+02 0.401E+01 -.483E+01 0.239E+01 0.552E-05 0.542E-04 0.225E-05
-.142E+02 0.904E+01 0.824E+02 0.149E+02 -.103E+02 -.873E+02 -.103E+01 0.117E+01 0.524E+01 0.110E-04 -.247E-05 0.167E-04
-.449E+02 -.535E+02 0.411E+02 0.477E+02 0.567E+02 -.442E+02 -.298E+01 -.321E+01 0.348E+01 0.796E-05 -.527E-05 -.518E-05
-.267E+02 -.459E+02 -.548E+02 0.270E+02 0.470E+02 0.607E+02 -.323E+00 -.625E+00 -.590E+01 -.737E-06 -.182E-04 -.106E-04
-.150E+02 0.765E+02 -.295E+02 0.175E+02 -.812E+02 0.310E+02 -.224E+01 0.488E+01 -.161E+01 0.866E-05 -.270E-04 0.140E-04
0.283E+02 -.192E+01 -.721E+02 -.296E+02 0.497E+01 0.768E+02 0.114E+01 -.300E+01 -.470E+01 -.262E-05 -.220E-05 0.159E-04
0.687E+02 0.400E+02 0.197E+02 -.736E+02 -.413E+02 -.223E+02 0.478E+01 0.144E+01 0.257E+01 0.596E-06 -.636E-05 0.679E-05
-.314E+02 0.346E+02 -.227E+01 0.359E+02 -.387E+02 0.258E+01 -.419E+01 0.405E+01 -.315E+00 -.795E-05 -.987E-05 0.309E-05
0.276E+02 -.657E+01 0.438E+02 -.305E+02 0.738E+01 -.490E+02 0.287E+01 -.699E+00 0.502E+01 -.340E-05 -.126E-04 0.212E-05
0.248E+02 -.161E+02 -.423E+02 -.273E+02 0.180E+02 0.473E+02 0.251E+01 -.179E+01 -.489E+01 -.239E-05 -.125E-04 -.789E-06
0.812E+02 0.508E+01 0.113E+02 -.859E+02 -.714E+01 -.119E+02 0.498E+01 0.209E+01 0.799E+00 0.174E-04 0.131E-04 0.138E-04
0.262E+02 -.693E+02 -.388E+02 -.266E+02 0.735E+02 0.421E+02 0.476E+00 -.446E+01 -.328E+01 -.896E-06 -.747E-06 -.829E-07
0.140E+02 -.449E+02 0.598E+02 -.122E+02 0.466E+02 -.646E+02 -.170E+01 -.179E+01 0.495E+01 0.947E-05 0.225E-06 0.144E-04
-.481E+02 0.197E+03 0.118E+03 0.675E+02 -.212E+03 -.140E+03 -.196E+02 0.152E+02 0.220E+02 0.759E-04 0.102E-03 -.805E-04
-.313E+03 0.605E+02 -.922E+02 0.347E+03 -.613E+02 0.968E+02 -.329E+02 0.716E+00 -.405E+01 0.100E-03 0.708E-04 -.477E-05
0.872E+02 -.343E+02 -.201E+03 -.871E+02 0.250E+02 0.232E+03 0.541E-01 0.926E+01 -.311E+02 0.211E-04 0.739E-04 -.532E-04
-----------------------------------------------------------------------------------------------
0.438E+02 -.199E+02 0.160E+02 0.284E-13 0.284E-13 -.853E-13 -.438E+02 0.199E+02 -.160E+02 0.344E-03 0.116E-03 -.644E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05272 9.89647 10.32955 -0.210647 0.565962 0.225113
6.64591 11.10584 8.96602 0.156101 -0.543692 -0.456847
7.31876 12.18185 9.46129 0.037872 -0.086872 -0.445989
4.80343 7.59619 11.25746 -0.238302 -0.180304 0.057068
24.54812 10.07739 9.66094 -0.251810 -0.185327 0.118340
3.98909 11.75202 10.58871 -0.010699 -0.357769 -0.078063
6.84290 10.87120 7.90081 -0.302894 -0.078528 0.331829
7.90360 12.82326 8.78095 -0.156567 0.012568 0.326686
7.36597 12.32693 10.53797 -0.026725 0.454242 0.017161
5.25800 6.64051 11.56945 0.266297 0.160201 -0.099231
4.58780 8.18253 12.16153 -0.122654 0.050403 -0.014402
3.86542 7.32523 10.74964 -0.115239 0.194782 -0.045259
25.32640 9.32695 9.71904 0.232894 -0.060340 -0.005572
24.01557 10.20772 8.72623 -0.016271 0.114978 -0.179131
24.07815 10.41455 10.58065 0.035312 0.123490 0.064878
2.97711 11.31925 10.43110 0.282220 0.027876 0.213117
3.90153 12.63460 11.25086 0.147613 -0.310718 0.022813
4.34071 12.09991 9.59788 0.125685 -0.071689 0.193384
5.67886 8.28950 10.37308 -0.111654 0.284088 -0.323609
7.65598 9.92988 10.60466 0.169942 -0.074989 0.516072
4.87177 10.75735 11.17315 0.109525 -0.038363 -0.438358
-----------------------------------------------------------------------------------
total drift: 0.004278 0.025448 0.018471
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7172331731 eV
energy without entropy= -111.7230991405 energy(sigma->0) = -111.71918850
d Force = 0.6341135E-01[ 0.521E-01, 0.747E-01] d Energy = 0.6344439E-01-0.330E-04
d Force = 0.5748908E+01[ 0.624E+01, 0.526E+01] d Ewald = 0.5750815E+01-0.191E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.063444 1 .order -0.063411 -0.074689 -0.052134
(g-gl).g = 0.282E+00 g.g = 0.282E+00 gl.gl = 0.237E+00
g(Force) = 0.282E+00 g(Stress)= 0.000E+00 ortho = 0.256E-01
gamma = 1.18861
trial = 0.23939
opt step = 0.79273 (harmonic = 0.79273) maximal distance =0.13792580
next E = -111.777454 (d E = -0.12366)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3010169E+00 (-0.1235194E+02)
number of electron 54.0000038 magnetization 2.0002524
augmentation part 2.3817431 magnetization 0.2118480
free energy = -0.111416210552E+03 energy without entropy= -0.111422618811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3129060E+00 (-0.3849876E+00)
number of electron 54.0000038 magnetization 2.0016994
augmentation part 2.4081942 magnetization 0.1894597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7220
0.7220
free energy = -0.111729116509E+03 energy without entropy= -0.111743698886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.3598334E-01 (-0.8535596E-02)
number of electron 54.0000038 magnetization 2.0029942
augmentation part 2.3940740 magnetization 0.2062940
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9887
1.2172 0.7601
free energy = -0.111765099851E+03 energy without entropy= -0.111775609093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5168396E-02 (-0.5670322E-02)
number of electron 54.0000038 magnetization 2.0036535
augmentation part 2.3783054 magnetization 0.2118748
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
1.9042 0.8121 0.6778
free energy = -0.111759931454E+03 energy without entropy= -0.111769238722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7742302E-02 (-0.1035113E-02)
number of electron 54.0000039 magnetization 2.0047552
augmentation part 2.3823277 magnetization 0.2051604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
2.1391 0.7653 0.7653 0.6990
free energy = -0.111767673757E+03 energy without entropy= -0.111779235373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1998205E-02 (-0.2699970E-03)
number of electron 54.0000039 magnetization 2.0061112
augmentation part 2.3843840 magnetization 0.2013392
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
2.2779 0.9518 0.9518 0.6593 0.7752
free energy = -0.111769671962E+03 energy without entropy= -0.111782650292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9013676E-03 (-0.3964599E-04)
number of electron 54.0000039 magnetization 2.0076183
augmentation part 2.3839681 magnetization 0.1965340
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
2.3032 1.0275 1.0275 0.6551 0.6967 0.6967
free energy = -0.111770573330E+03 energy without entropy= -0.111785488858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 8) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.7785108E-04 (-0.2514141E-04)
number of electron 54.0000038 magnetization 2.0071237
augmentation part 2.3840876 magnetization 0.1838823
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
2.2972 1.0274 1.0274 0.7154 0.7154 0.6541 0.1042
free energy = -0.111770495478E+03 energy without entropy= -0.111788974882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1266831E-03 (-0.3750816E-05)
number of electron 54.0000038 magnetization 2.0052988
augmentation part 2.3842547 magnetization 0.1864265
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.3720 1.3448 1.2023 1.2023 0.8507 0.8507 0.6822 0.6377
free energy = -0.111770622162E+03 energy without entropy= -0.111787838848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1064686E-02 (-0.5658618E-04)
number of electron 54.0000039 magnetization 2.0038227
augmentation part 2.3845188 magnetization 0.2009342
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
1.6917 2.4368 1.3255 1.3255 0.8834 0.8834 0.7361 0.6625 0.5851
free energy = -0.111771686848E+03 energy without entropy= -0.111784093801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 11) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6291695E-03 (-0.2789042E-04)
number of electron 54.0000039 magnetization 2.0027593
augmentation part 2.3847528 magnetization 0.2065249
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
1.8862 2.4256 1.3527 1.3527 0.8683 0.8683 0.7192 0.6458 0.6017 0.6017
free energy = -0.111772316017E+03 energy without entropy= -0.111782562501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1802688E-03 (-0.5014205E-05)
number of electron 54.0000039 magnetization 2.0021326
augmentation part 2.3847399 magnetization 0.2089760
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
1.9523 2.4227 1.3508 1.3508 0.8611 0.8611 0.7183 0.6473 0.5332 0.5332
0.3978
free energy = -0.111772496286E+03 energy without entropy= -0.111781733444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5859451E-04 (-0.1443247E-05)
number of electron 54.0000039 magnetization 2.0049610
augmentation part 2.3847054 magnetization 0.2132059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
1.9208 1.9208 2.4412 1.3811 1.3811 0.8809 0.8809 0.7624 0.7624 0.7333
0.6495 0.5868
free energy = -0.111772554881E+03 energy without entropy= -0.111781323541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2050178E-03 (-0.1305755E-04)
number of electron 54.0000039 magnetization 2.0015364
augmentation part 2.3845067 magnetization 0.2026343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
2.4042 2.4453 1.7154 1.7154 1.3889 1.3889 0.8857 0.8857 0.8018 0.6945
0.6945 0.6630 0.6189
free energy = -0.111772349863E+03 energy without entropy= -0.111783450423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 15) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3424336E-03 (-0.1332359E-04)
number of electron 54.0000039 magnetization 1.9950246
augmentation part 2.3847367 magnetization 0.2039257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
2.5256 2.4025 2.4025 2.5200 1.8022 1.1296 1.1296 0.8901 0.8901 0.7658
0.6607 0.6607 0.6692 0.6251
free energy = -0.111772692296E+03 energy without entropy= -0.111781246780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 16) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5998134E-03 (-0.4019480E-04)
number of electron 54.0000039 magnetization 1.9918819
augmentation part 2.3845327 magnetization 0.2063270
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
2.5865 2.7830 2.7830 2.5506 1.8618 1.1363 1.1363 0.8848 0.8848 0.8099
0.6424 0.6424 0.6819 0.6287 0.4029
free energy = -0.111773292110E+03 energy without entropy= -0.111779895752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 17) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1755071E-03 (-0.1478550E-04)
number of electron 54.0000039 magnetization 1.9974234
augmentation part 2.3843588 magnetization 0.2128502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
2.4189 2.1878 2.1878 2.5956 1.9744 0.9919 1.1562 1.1562 0.8803 0.8803
0.8497 0.6625 0.6625 0.6860 0.6297 0.5975
free energy = -0.111773467617E+03 energy without entropy= -0.111779695866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 18) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.7809782E-04 (-0.2345879E-04)
number of electron 54.0000039 magnetization 2.0006780
augmentation part 2.3846031 magnetization 0.2138631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
2.1873 2.1873 2.5721 1.9454 1.9454 1.9524 1.1777 1.1777 0.8887 0.8887
0.9792 0.6438 0.6438 0.7022 0.6378 0.5642 0.5642
free energy = -0.111773389519E+03 energy without entropy= -0.111780448250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 19) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.4410586E-04 (-0.1638873E-04)
number of electron 54.0000039 magnetization 2.0050460
augmentation part 2.3848430 magnetization 0.2154801
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
2.8558 2.8558 2.5408 1.6491 1.6491 1.9006 1.2087 1.2087 0.9210 0.9210
0.9938 0.6837 0.6837 0.7625 0.6766 0.6224 0.5944 0.5944
free energy = -0.111773345413E+03 energy without entropy= -0.111781375718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 20) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4702190E-05 (-0.1363760E-04)
number of electron 54.0000039 magnetization 2.0112237
augmentation part 2.3847244 magnetization 0.2151425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
3.3699 3.3699 2.5486 2.2343 1.3396 1.3396 1.2888 1.2888 1.0321 1.0321
0.8897 0.7885 0.7885 0.6943 0.6943 0.6863 0.6364 0.5882 0.5882
free energy = -0.111773340711E+03 energy without entropy= -0.111783537947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 21) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.3079735E-03 (-0.2570559E-04)
number of electron 54.0000038 magnetization 2.0089497
augmentation part 2.3841355 magnetization 0.1937885
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
3.2111 3.2111 2.4660 2.2677 1.3678 1.3678 1.3253 1.3253 1.1116 1.1116
0.8265 0.8265 0.8718 0.6794 0.6794 0.6833 0.6329 0.5751 0.5751 0.2325
free energy = -0.111773032738E+03 energy without entropy= -0.111789085888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 22) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8736886E-04 (-0.5728375E-05)
number of electron 54.0000039 magnetization 2.0065513
augmentation part 2.3844963 magnetization 0.2000392
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.9608 2.9608 2.5049 2.2704 1.4909 1.4909 1.3891 1.3891 0.6662 1.0358
1.0358 0.8098 0.8098 0.9007 0.6849 0.6849 0.6784 0.6560 0.6266 0.5925
0.4644
free energy = -0.111773120106E+03 energy without entropy= -0.111786585152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 23) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1971648E-03 (-0.3387777E-05)
number of electron 54.0000039 magnetization 2.0005776
augmentation part 2.3847008 magnetization 0.2003381
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
2.3710 2.3710 2.6357 2.3923 1.7297 1.7297 1.2186 1.4031 1.4031 1.0842
1.0842 0.8714 0.8714 0.9317 0.6927 0.6927 0.6499 0.6499 0.6982 0.6493
0.5549 0.5549
free energy = -0.111773317271E+03 energy without entropy= -0.111784836123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3491468E-03 (-0.1797159E-04)
number of electron 54.0000039 magnetization 1.9962926
augmentation part 2.3849429 magnetization 0.2059079
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
2.1823 3.0717 1.6799 1.6799 2.4973 1.9193 1.9193 1.4118 1.4118 1.2103
1.2103 0.8882 0.8882 0.8258 0.8258 0.8080 0.6780 0.6780 0.6581 0.6443
0.6443 0.5470 0.5279
free energy = -0.111773666418E+03 energy without entropy= -0.111781968376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 25) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2381789E-03 (-0.1353021E-04)
number of electron 54.0000039 magnetization 1.9939684
augmentation part 2.3848525 magnetization 0.2070133
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
3.3623 2.3156 2.5437 1.5915 1.5915 2.0054 2.0054 1.4514 1.4514 1.1373
1.1373 1.0512 1.0512 0.8581 0.8581 0.6913 0.6913 0.7717 0.6603 0.6603
0.6340 0.6340 0.5297 0.5297
free energy = -0.111773904597E+03 energy without entropy= -0.111781001975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 26) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1303828E-03 (-0.2684393E-05)
number of electron 54.0000039 magnetization 1.9913734
augmentation part 2.3848275 magnetization 0.2054081
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
3.3719 2.3677 2.5588 1.5451 1.5451 2.0058 2.0058 1.5371 1.5371 1.1119
1.1119 1.1795 1.1795 0.8495 0.8495 0.8168 0.7103 0.7103 0.6747 0.6322
0.6049 0.6049 0.5652 0.5652 0.4848
free energy = -0.111774034980E+03 energy without entropy= -0.111780770295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 27) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8696180E-04 (-0.2881468E-05)
number of electron 54.0000039 magnetization 1.9895144
augmentation part 2.3847522 magnetization 0.2043943
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
3.3558 2.4021 2.5309 1.5090 1.5090 2.0943 2.0943 1.5902 1.5902 1.2422
1.2422 1.1601 1.1601 0.8239 0.8239 0.8390 0.7677 0.7677 0.5923 0.5923
0.6686 0.6309 0.6309 0.6332 0.4672 0.4672
free energy = -0.111774121941E+03 energy without entropy= -0.111780541240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 28) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6818012E-04 (-0.1902276E-05)
number of electron 54.0000039 magnetization 1.9882581
augmentation part 2.3846735 magnetization 0.2035460
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.4098 3.3217 2.5290 1.5005 1.5005 2.1416 2.1416 1.5514 1.5514 1.2679
1.2679 1.1641 1.1641 0.8155 0.8155 0.8388 0.7789 0.7789 0.6008 0.6008
0.6702 0.6297 0.6297 0.6331 0.4692 0.4692 0.1747
free energy = -0.111774190122E+03 energy without entropy= -0.111780450817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 29) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4698427E-04 (-0.7251161E-06)
number of electron 54.0000039 magnetization 1.9907280
augmentation part 2.3846370 magnetization 0.2062366
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
3.5235 2.3551 2.5261 2.0575 2.0575 1.5293 1.5293 1.6637 1.6637 0.9082
1.2563 1.2563 1.1204 1.1204 0.8215 0.8215 0.7915 0.7915 0.8270 0.6307
0.6307 0.6369 0.6369 0.6550 0.6415 0.4927 0.4927 0.3424
free energy = -0.111774237106E+03 energy without entropy= -0.111780412312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7074345E-04 (-0.2585522E-05)
number of electron 54.0000039 magnetization 1.9938395
augmentation part 2.3847029 magnetization 0.2088471
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
3.7743 2.2628 2.2628 2.5381 2.0074 2.0074 1.4125 1.4125 1.7215 1.7215
1.2221 1.2221 1.1023 1.1023 0.8555 0.8055 0.8055 0.6866 0.6866 0.7557
0.7557 0.6449 0.6449 0.6593 0.6230 0.4993 0.4993 0.4843 0.4201
free energy = -0.111774166362E+03 energy without entropy= -0.111780534584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 31) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.7492250E-04 (-0.5726853E-05)
number of electron 54.0000039 magnetization 1.9994880
augmentation part 2.3848391 magnetization 0.2135243
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
3.6305 4.0772 2.6879 2.5609 1.9436 1.9436 1.4043 1.4043 1.7733 1.7733
1.2294 1.2294 1.2356 0.9890 0.9890 0.8555 0.8555 0.7187 0.7187 0.5585
0.5585 0.7276 0.7276 0.7583 0.6459 0.6459 0.5587 0.5587 0.5277 0.3833
free energy = -0.111774091440E+03 energy without entropy= -0.111780830615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 32) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1099118E-03 (-0.1498674E-04)
number of electron 54.0000039 magnetization 2.0032781
augmentation part 2.3849370 magnetization 0.2139026
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
5.0974 4.4652 2.5934 2.5472 1.9395 1.9395 1.4053 1.4053 1.9783 1.7523
1.2268 1.2268 1.3164 1.0594 1.0594 0.8550 0.8550 0.6341 0.6341 0.7738
0.7738 0.6574 0.6574 0.7313 0.6609 0.6415 0.6005 0.5311 0.5311 0.5326
0.3838
free energy = -0.111773981528E+03 energy without entropy= -0.111781938344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 33) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7406393E-04 (-0.9207799E-05)
number of electron 54.0000039 magnetization 2.0082205
augmentation part 2.3849286 magnetization 0.2145133
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3693
6.2966 4.8289 2.5715 2.5176 1.4055 1.4055 1.9042 1.9042 2.2071 1.5285
1.5285 1.1818 1.1818 0.9940 0.9940 0.7412 0.7412 0.8699 0.8699 0.8940
0.6731 0.6731 0.6167 0.6167 0.6896 0.6896 0.6338 0.6247 0.6247 0.5114
0.5114 0.3880
free energy = -0.111773907464E+03 energy without entropy= -0.111783325613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 34) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.1652704E-03 (-0.9461263E-05)
number of electron 54.0000039 magnetization 2.0117723
augmentation part 2.3846233 magnetization 0.2087429
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
7.2963 5.0583 2.5618 2.5433 2.3595 1.4056 1.4056 1.8674 1.8674 1.5122
1.5122 1.1466 1.1466 1.0238 1.0238 0.8205 0.8205 0.8740 0.8740 0.8468
0.6665 0.6665 0.6123 0.6123 0.7086 0.7086 0.6321 0.6124 0.6124 0.4969
0.4969 0.4039 0.3606
free energy = -0.111773742194E+03 energy without entropy= -0.111786129842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 35) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.2221002E-03 (-0.6885739E-05)
number of electron 54.0000038 magnetization 2.0108177
augmentation part 2.3842469 magnetization 0.1971683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
6.4601 5.0366 2.5706 2.5689 2.3899 1.8919 1.8919 1.4052 1.4052 1.5245
1.5245 1.1826 1.1826 0.2919 1.0244 1.0244 0.8282 0.8282 0.8581 0.8581
0.8219 0.6436 0.6436 0.6761 0.6761 0.7120 0.7120 0.6388 0.6033 0.6033
0.5099 0.5099 0.4138 0.3782
free energy = -0.111773520094E+03 energy without entropy= -0.111789122823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 36) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.4189185E-04 (-0.1066081E-05)
number of electron 54.0000039 magnetization 2.0074556
augmentation part 2.3843841 magnetization 0.1971237
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
5.9729 5.0899 2.5779 2.5692 2.3821 1.8925 1.8925 1.4048 1.4048 1.5293
1.5293 1.1797 1.1797 0.4633 1.0604 1.0604 0.8443 0.8443 0.8603 0.8603
0.8679 0.6219 0.6219 0.6834 0.6834 0.7051 0.7051 0.6323 0.5890 0.5890
0.5144 0.5144 0.1407 0.4005 0.3609
free energy = -0.111773478202E+03 energy without entropy= -0.111788093048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 37) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1354479E-03 (-0.5106988E-05)
number of electron 54.0000039 magnetization 2.0035463
augmentation part 2.3847136 magnetization 0.2023310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
5.0556 5.1355 2.5989 2.5766 2.3462 1.4032 1.4032 1.8697 1.8697 1.5934
1.5934 0.7009 1.1783 1.1783 1.0743 1.0743 0.8533 0.8533 0.8563 0.8563
0.8288 0.6124 0.6124 0.7277 0.7277 0.6741 0.6741 0.6403 0.6003 0.5562
0.5562 0.5615 0.3436 0.3436 0.4265 0.3856
free energy = -0.111773613650E+03 energy without entropy= -0.111785436589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 38) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1893050E-03 (-0.8033768E-05)
number of electron 54.0000039 magnetization 2.0011621
augmentation part 2.3848764 magnetization 0.2071159
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
5.5353 4.2069 2.6362 2.5114 2.4421 1.4014 1.4014 1.7596 1.7596 1.6727
1.6727 1.2880 1.2880 0.8357 1.1552 1.1552 0.9491 0.9491 0.8689 0.8689
0.6924 0.6924 0.8106 0.6771 0.6771 0.5706 0.5706 0.6813 0.6098 0.6098
0.6292 0.5951 0.5233 0.3979 0.3979 0.3943 0.3943
free energy = -0.111773802955E+03 energy without entropy= -0.111783326869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 39) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1243356E-03 (-0.3552078E-05)
number of electron 54.0000039 magnetization 2.0005894
augmentation part 2.3849163 magnetization 0.2094701
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
5.8402 4.0936 2.6464 2.5304 2.5304 1.4008 1.4008 1.7457 1.7457 1.6182
1.6182 1.3420 1.3420 0.8658 1.1768 1.1768 0.9453 0.9453 0.7560 0.7560
0.8747 0.8747 0.7003 0.7003 0.7648 0.5840 0.5840 0.6669 0.6669 0.6637
0.6156 0.5405 0.5405 0.5193 0.3741 0.3741 0.3831 0.3788
free energy = -0.111773927290E+03 energy without entropy= -0.111782475016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 40) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4837884E-04 (-0.2888535E-06)
number of electron 54.0000039 magnetization 2.0004084
augmentation part 2.3849341 magnetization 0.2098331
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
6.0763 4.0583 2.6510 2.5910 2.4433 1.4004 1.4004 1.7883 1.7883 1.7004
1.7004 1.3540 1.3540 0.8809 1.2606 1.2606 0.8072 0.8072 0.9398 0.9398
0.8722 0.8722 0.7990 0.6758 0.6758 0.5487 0.5487 0.6583 0.6583 0.6668
0.6171 0.6029 0.6029 0.5097 0.5097 0.3713 0.3713 0.3828 0.3828
free energy = -0.111773975669E+03 energy without entropy= -0.111782341332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 41) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1714139E-04 (-0.8593063E-07)
number of electron 54.0000039 magnetization 2.0004632
augmentation part 2.3849272 magnetization 0.2100338
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
6.1923 3.9743 2.6606 2.7277 2.4080 1.4000 1.4000 1.8529 1.8529 1.7690
1.7690 0.8950 1.2697 1.2697 1.3187 1.3187 0.9114 0.9114 0.9168 0.9168
0.8480 0.8480 0.7058 0.7058 0.7820 0.6004 0.6004 0.7411 0.6578 0.6578
0.6294 0.6118 0.6118 0.5564 0.5257 0.5257 0.3757 0.3757 0.3850 0.3850
free energy = -0.111773992811E+03 energy without entropy= -0.111782309460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 42) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7427724E-05 (-0.3313079E-07)
number of electron 54.0000039 magnetization 2.0004632
augmentation part 2.3849272 magnetization 0.2100338
free energy = -0.111774000238E+03 energy without entropy= -0.111782347895E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1858 2 -59.2696 3 -59.4539 4 -59.7309 5 -58.5070
6 -59.8454 7 -42.4819 8 -42.6581 9 -42.2825 10 -41.9633
11 -42.0020 12 -41.9216 13 -42.0924 14 -42.0930 15 -42.1188
16 -41.9837 17 -42.0214 18 -42.0936 19 -80.6011 20 -79.8288
21 -80.5251
E-fermi : -5.3697 XC(G=0): -0.2803 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3674 1.00000
2 -24.8324 1.00000
3 -23.3671 1.00000
4 -19.2402 1.00000
5 -17.0747 1.00000
6 -16.8799 1.00000
7 -16.8448 1.00000
8 -14.4192 1.00000
9 -12.9693 1.00000
10 -12.1310 1.00000
11 -11.6963 1.00000
12 -10.9890 1.00000
13 -10.8953 1.00000
14 -10.7186 1.00000
15 -10.5640 1.00000
16 -10.1359 1.00000
17 -10.1167 1.00000
18 -10.1070 1.00000
19 -9.4655 1.00000
20 -8.7340 1.00000
21 -8.0959 1.00000
22 -7.6338 1.00000
23 -7.4380 1.00000
24 -7.1418 1.00000
25 -6.8918 1.00000
26 -6.3499 1.00000
27 -6.3291 1.00000
28 -5.5417 1.00387
29 -2.0129 -0.00000
30 -0.6355 -0.00000
31 -0.4589 -0.00000
32 -0.3621 -0.00000
33 -0.2360 -0.00000
34 -0.1967 -0.00000
35 0.0261 0.00000
36 0.1231 0.00000
37 0.2214 0.00000
38 0.2658 0.00000
39 0.2995 0.00000
40 0.3228 0.00000
41 0.3358 0.00000
42 0.4061 0.00000
43 0.4644 0.00000
44 0.4929 0.00000
45 0.5017 0.00000
46 0.5291 0.00000
47 0.5535 0.00000
48 0.5583 0.00000
49 0.6079 0.00000
50 0.6372 0.00000
51 0.6651 0.00000
52 0.6857 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3311 1.00000
2 -24.8212 1.00000
3 -22.4084 1.00000
4 -18.9929 1.00000
5 -17.0592 1.00000
6 -16.8391 1.00000
7 -15.9435 1.00000
8 -14.2761 1.00000
9 -12.9215 1.00000
10 -12.0631 1.00000
11 -11.6434 1.00000
12 -10.9715 1.00000
13 -10.8792 1.00000
14 -10.7067 1.00000
15 -10.5494 1.00000
16 -9.9926 1.00000
17 -9.8829 1.00000
18 -9.8641 1.00000
19 -9.1620 1.00000
20 -8.1759 1.00000
21 -7.8664 1.00000
22 -7.4497 1.00000
23 -7.1951 1.00000
24 -7.0158 1.00000
25 -6.8083 1.00000
26 -6.1595 1.00000
27 -4.9283 -0.00387
28 -2.8338 -0.00000
29 -1.6249 -0.00000
30 -0.6013 -0.00000
31 -0.3496 -0.00000
32 -0.2361 -0.00000
33 -0.1915 -0.00000
34 -0.1391 -0.00000
35 0.0485 0.00000
36 0.1778 0.00000
37 0.2557 0.00000
38 0.2984 0.00000
39 0.3492 0.00000
40 0.3837 0.00000
41 0.4094 0.00000
42 0.4715 0.00000
43 0.4984 0.00000
44 0.5405 0.00000
45 0.5641 0.00000
46 0.5716 0.00000
47 0.5864 0.00000
48 0.5933 0.00000
49 0.6529 0.00000
50 0.6697 0.00000
51 0.7015 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
19.673 27.456 -0.007 0.004 -0.014 -0.014 0.007 -0.026
27.456 38.322 -0.010 0.005 -0.019 -0.019 0.009 -0.036
-0.007 -0.010 4.355 0.002 0.001 8.124 0.003 0.001
0.004 0.005 0.002 4.357 0.000 0.003 8.129 0.000
-0.014 -0.019 0.001 0.000 4.355 0.001 0.000 8.125
-0.014 -0.019 8.124 0.003 0.001 15.167 0.006 0.002
0.007 0.009 0.003 8.129 0.000 0.006 15.176 0.001
-0.026 -0.036 0.001 0.000 8.125 0.002 0.001 15.168
pseudopotential strength for first ion, spin component: 2
19.676 27.460 -0.007 0.005 -0.012 -0.014 0.009 -0.023
27.460 38.328 -0.010 0.006 -0.017 -0.020 0.012 -0.032
-0.007 -0.010 4.356 0.002 0.001 8.127 0.004 0.002
0.005 0.006 0.002 4.357 0.000 0.004 8.130 0.000
-0.012 -0.017 0.001 0.000 4.357 0.002 0.000 8.129
-0.014 -0.020 8.127 0.004 0.002 15.172 0.007 0.003
0.009 0.012 0.004 8.130 0.000 0.007 15.177 0.000
-0.023 -0.032 0.002 0.000 8.129 0.003 0.000 15.175
total augmentation occupancy for first ion, spin component: 1
10.796 -5.539 -0.499 0.813 0.726 0.206 -0.345 -0.311
-5.539 3.048 0.380 -0.566 -0.381 -0.145 0.227 0.170
-0.499 0.380 5.544 0.115 -0.023 -1.778 -0.101 0.007
0.813 -0.566 0.115 3.334 -0.425 -0.099 -0.922 0.168
0.726 -0.381 -0.023 -0.425 6.263 0.008 0.168 -2.045
0.206 -0.145 -1.778 -0.099 0.008 0.594 0.050 -0.003
-0.345 0.227 -0.101 -0.922 0.168 0.050 0.269 -0.061
-0.311 0.170 0.007 0.168 -2.045 -0.003 -0.061 0.702
total augmentation occupancy for first ion, spin component: 2
0.009 -0.010 0.007 -0.009 0.015 -0.004 0.004 -0.009
-0.010 0.007 -0.006 -0.002 -0.025 0.003 -0.002 0.009
0.007 -0.006 -0.006 -0.002 0.004 -0.001 0.002 -0.003
-0.009 -0.002 -0.002 0.006 0.007 0.002 -0.004 -0.001
0.015 -0.025 0.004 0.007 0.006 -0.003 -0.001 -0.011
-0.004 0.003 -0.001 0.002 -0.003 0.001 -0.001 0.001
0.004 -0.002 0.002 -0.004 -0.001 -0.001 0.002 0.000
-0.009 0.009 -0.003 -0.001 -0.011 0.001 0.000 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1009.30091 1927.74726 717.34797 137.99265 -364.43157 -336.90489
Hartree 1638.11419 2471.50320 1460.27794 104.32185 -295.81502 -260.30612
E(xc) -214.19830 -213.91250 -213.68491 0.07830 0.05053 -0.23220
Local -3219.57553 -4964.74602 -2738.54979 -245.55817 650.76000 592.71576
n-local -86.72087 -86.78667 -94.15831 -1.38227 -5.38661 -0.52616
augment 14.58222 14.00731 14.80879 0.38821 1.64769 0.31124
Kinetic 852.93399 844.15032 848.49261 4.78663 13.39212 5.02989
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6192526 -7.0929599 -4.5215377 0.6271997 0.2171396 0.0875342
in kB -0.6167385 -0.9470150 -0.6036921 0.0837404 0.0289913 0.0116871
external PRESSURE = -0.7224818 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.500E+00 0.155E+02 0.337E+02 0.612E+01 -.135E+02 -.341E+02 -.582E+01 -.157E+01 -.879E-02 0.359E-01 0.639E-02 0.173E-03
0.114E+02 -.419E+01 0.173E+03 -.155E+02 0.179E+01 -.171E+03 0.448E+01 0.208E+01 -.398E+00 0.176E-01 -.304E-02 0.222E-01
-.110E+03 -.178E+03 0.308E+02 0.110E+03 0.179E+03 -.296E+02 -.926E+00 -.132E+01 -.972E+00 -.191E-02 -.252E-01 0.397E-02
0.100E+03 0.162E+03 -.993E+02 -.104E+03 -.166E+03 0.104E+03 0.380E+01 0.361E+01 -.450E+01 0.107E-01 0.832E-02 -.277E-02
0.520E+01 -.141E+02 0.322E+01 -.451E+01 0.150E+02 -.338E+01 -.849E+00 -.120E+01 0.121E+00 -.571E-02 -.834E-02 0.117E-02
0.163E+03 -.142E+03 0.222E+02 -.167E+03 0.146E+03 -.247E+02 0.420E+01 -.477E+01 0.268E+01 0.141E-01 -.310E-02 -.271E-02
-.160E+02 0.117E+02 0.817E+02 0.170E+02 -.132E+02 -.870E+02 -.122E+01 0.144E+01 0.532E+01 0.772E-03 0.101E-02 0.721E-02
-.478E+02 -.514E+02 0.427E+02 0.515E+02 0.551E+02 -.465E+02 -.339E+01 -.312E+01 0.379E+01 -.314E-02 -.533E-02 0.368E-02
-.244E+02 -.478E+02 -.525E+02 0.245E+02 0.490E+02 0.575E+02 -.851E-01 -.874E+00 -.560E+01 0.386E-03 -.654E-02 -.419E-02
-.173E+02 0.762E+02 -.286E+02 0.200E+02 -.809E+02 0.300E+02 -.244E+01 0.487E+01 -.154E+01 0.182E-02 0.159E-02 -.426E-03
0.276E+02 -.158E+01 -.716E+02 -.287E+02 0.451E+01 0.762E+02 0.110E+01 -.299E+01 -.463E+01 0.262E-02 0.166E-02 -.837E-03
0.688E+02 0.402E+02 0.181E+02 -.737E+02 -.415E+02 -.205E+02 0.481E+01 0.143E+01 0.244E+01 0.189E-02 0.110E-02 -.276E-03
-.308E+02 0.352E+02 -.228E+01 0.351E+02 -.393E+02 0.259E+01 -.409E+01 0.412E+01 -.313E+00 0.119E-01 -.127E-01 0.102E-02
0.280E+02 -.580E+01 0.437E+02 -.310E+02 0.654E+01 -.489E+02 0.292E+01 -.593E+00 0.501E+01 -.891E-02 0.117E-02 -.146E-01
0.254E+02 -.155E+02 -.426E+02 -.281E+02 0.174E+02 0.478E+02 0.261E+01 -.172E+01 -.497E+01 -.792E-02 0.442E-02 0.146E-01
0.809E+02 0.680E+01 0.108E+02 -.856E+02 -.896E+01 -.114E+02 0.492E+01 0.227E+01 0.756E+00 0.270E-02 -.367E-03 -.231E-03
0.269E+02 -.693E+02 -.377E+02 -.273E+02 0.733E+02 0.408E+02 0.514E+00 -.443E+01 -.319E+01 0.254E-02 -.720E-03 -.552E-03
0.138E+02 -.442E+02 0.603E+02 -.119E+02 0.459E+02 -.653E+02 -.179E+01 -.172E+01 0.505E+01 0.427E-02 -.114E-02 -.354E-03
-.377E+02 0.190E+03 0.134E+03 0.539E+02 -.204E+03 -.160E+03 -.163E+02 0.144E+02 0.258E+02 0.287E-01 0.263E-01 0.223E-02
-.308E+03 0.565E+02 -.102E+03 0.341E+03 -.571E+02 0.107E+03 -.330E+02 0.661E+00 -.472E+01 -.945E-02 0.106E-01 -.105E-01
0.829E+02 -.386E+02 -.206E+03 -.823E+02 0.314E+02 0.237E+03 -.544E+00 0.717E+01 -.313E+02 0.324E-01 -.699E-02 -.103E-01
-----------------------------------------------------------------------------------------------
0.410E+02 -.177E+02 0.112E+02 0.284E-13 -.213E-13 0.284E-13 -.411E+02 0.178E+02 -.112E+02 0.131E+00 -.108E-01 0.842E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05580 9.91345 10.37551 -0.170496 0.485083 -0.485373
6.62234 11.09155 8.94366 0.451805 -0.318496 0.718754
7.31131 12.17348 9.44381 -0.649817 -0.917697 0.177207
4.81278 7.58837 11.23174 -0.280567 0.126295 -0.086306
24.55671 10.09103 9.66092 -0.161754 -0.342008 -0.043342
3.98806 11.77004 10.59946 0.076589 -0.433172 0.189859
6.85156 10.81711 7.90648 -0.240252 -0.093896 0.010188
7.92212 12.75091 8.76666 0.283113 0.548050 -0.092685
7.31650 12.37131 10.53193 -0.022001 0.258979 -0.594217
5.29940 6.64713 11.52670 0.254652 0.091137 -0.062722
4.60423 8.18192 12.13792 -0.048192 -0.056212 -0.081587
3.86060 7.31324 10.74739 -0.020116 0.128217 0.020132
25.32073 9.32409 9.71946 0.225125 -0.014312 -0.003132
24.01402 10.20250 8.72981 -0.016277 0.144177 -0.195138
24.07736 10.40806 10.57615 -0.042701 0.209593 0.240371
2.98990 11.30481 10.45077 0.258828 0.106020 0.195665
3.88945 12.66409 11.25358 0.127304 -0.446823 -0.089617
4.34626 12.09883 9.61063 0.110040 0.006131 0.047532
5.63881 8.30453 10.30337 -0.111232 0.542943 -0.011076
7.65546 9.94082 10.70094 -0.062080 0.008154 0.436036
4.89441 10.80185 11.20407 0.038030 -0.032165 -0.290547
-----------------------------------------------------------------------------------
total drift: -0.004964 0.019226 0.014673
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7740002383 eV
energy without entropy= -111.7823478948 energy(sigma->0) = -111.77678279
d Force = 0.5614034E-01[-0.823E-02, 0.121E+00] d Energy = 0.5676707E-01-0.627E-03
d Force = 0.1691064E+02[ 0.194E+02, 0.144E+02] d Ewald = 0.1693918E+02-0.285E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6102969E-01 (-0.4746564E+01)
number of electron 54.0000009 magnetization 2.0021184
augmentation part 2.3761867 magnetization 0.1889813
free energy = -0.111712963117E+03 energy without entropy= -0.111728917807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.8952993E-01 (-0.1294720E+00)
number of electron 54.0000009 magnetization 2.0051934
augmentation part 2.3911581 magnetization 0.1695371
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
0.7356
free energy = -0.111802493045E+03 energy without entropy= -0.111825598804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2156914E-01 (-0.2870591E-02)
number of electron 54.0000009 magnetization 2.0099844
augmentation part 2.3867411 magnetization 0.1841912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0036
1.2598 0.7473
free energy = -0.111824062185E+03 energy without entropy= -0.111845068032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3812764E-02 (-0.1869786E-02)
number of electron 54.0000009 magnetization 2.0122695
augmentation part 2.3788616 magnetization 0.2021972
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
1.8897 0.8632 0.6648
free energy = -0.111820249421E+03 energy without entropy= -0.111837935083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5382358E-02 (-0.3803863E-03)
number of electron 54.0000009 magnetization 2.0121803
augmentation part 2.3816923 magnetization 0.2223802
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9833
1.8464 0.8970 0.6451 0.5448
free energy = -0.111825631779E+03 energy without entropy= -0.111839181714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1800311E-02 (-0.1015965E-03)
number of electron 54.0000009 magnetization 2.0132008
augmentation part 2.3818446 magnetization 0.2115150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0339
2.1586 0.8555 0.8555 0.6949 0.6050
free energy = -0.111827432089E+03 energy without entropy= -0.111843213043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2237210E-02 (-0.3015198E-04)
number of electron 54.0000009 magnetization 2.0144872
augmentation part 2.3815063 magnetization 0.2064826
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
2.2579 1.0599 1.0599 0.6714 0.6806 0.6806
free energy = -0.111829669300E+03 energy without entropy= -0.111846743315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1427053E-02 (-0.1534947E-04)
number of electron 54.0000009 magnetization 2.0152006
augmentation part 2.3827024 magnetization 0.2168291
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
2.3052 1.2188 1.2188 0.7757 0.6665 0.5674 0.5674
free energy = -0.111831096353E+03 energy without entropy= -0.111846232256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7000565E-03 (-0.4232495E-05)
number of electron 54.0000009 magnetization 2.0160791
augmentation part 2.3823296 magnetization 0.2144534
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
2.3788 1.6663 0.9503 0.9010 0.9010 0.6495 0.5868 0.5868
free energy = -0.111831796409E+03 energy without entropy= -0.111847582883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4837354E-03 (-0.2502507E-05)
number of electron 54.0000009 magnetization 2.0167443
augmentation part 2.3822611 magnetization 0.2134801
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
2.5136 1.7275 1.0883 0.9456 0.9456 0.7050 0.6404 0.5791 0.5791
free energy = -0.111832280144E+03 energy without entropy= -0.111848393354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2595694E-03 (-0.4971685E-06)
number of electron 54.0000009 magnetization 2.0178005
augmentation part 2.3823603 magnetization 0.2152133
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
2.5155 1.9348 1.1214 1.1214 0.9297 0.9297 0.5736 0.5736 0.6848 0.6391
free energy = -0.111832539714E+03 energy without entropy= -0.111848511268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3679943E-03 (-0.7824335E-06)
number of electron 54.0000009 magnetization 2.0189459
augmentation part 2.3823689 magnetization 0.2167038
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
2.6555 2.4732 1.3334 1.3334 0.9065 0.9065 0.5770 0.5770 0.8021 0.6725
0.6292
free energy = -0.111832907708E+03 energy without entropy= -0.111848808066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2954646E-03 (-0.7199185E-06)
number of electron 54.0000009 magnetization 2.0199115
augmentation part 2.3823473 magnetization 0.2179483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
3.4547 2.4737 1.4651 1.4651 0.9309 0.9309 0.5769 0.5769 0.9120 0.7600
0.6623 0.6236
free energy = -0.111833203173E+03 energy without entropy= -0.111849048343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1777127E-03 (-0.4374493E-06)
number of electron 54.0000009 magnetization 2.0207898
augmentation part 2.3823440 magnetization 0.2189870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
4.3703 2.5060 1.5660 1.5660 0.9308 0.9308 1.0026 1.0026 0.5768 0.5768
0.7349 0.6244 0.6557
free energy = -0.111833380886E+03 energy without entropy= -0.111849193007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1245658E-03 (-0.3168443E-06)
number of electron 54.0000009 magnetization 2.0212951
augmentation part 2.3823455 magnetization 0.2195771
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
5.1967 2.5594 1.9199 1.4242 1.4242 0.9349 0.9349 0.5768 0.5768 0.9310
0.7968 0.7087 0.6271 0.6428
free energy = -0.111833505451E+03 energy without entropy= -0.111849299401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5955175E-04 (-0.1065554E-06)
number of electron 54.0000009 magnetization 2.0217746
augmentation part 2.3823468 magnetization 0.2201051
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
5.6260 2.5748 2.1268 1.5327 1.5327 0.9393 0.9393 0.9806 0.9806 0.5768
0.5768 0.7553 0.6835 0.6461 0.6174
free energy = -0.111833565003E+03 energy without entropy= -0.111849348894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4714584E-04 (-0.6388172E-07)
number of electron 54.0000009 magnetization 2.0221964
augmentation part 2.3823463 magnetization 0.2205416
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
6.2677 2.6514 2.4324 1.6047 1.6047 1.1417 1.1417 0.9376 0.9376 0.5768
0.5768 0.7943 0.7943 0.6766 0.6368 0.6175
free energy = -0.111833612149E+03 energy without entropy= -0.111849392974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3346675E-04 (-0.4004558E-07)
number of electron 54.0000009 magnetization 2.0224906
augmentation part 2.3823469 magnetization 0.2208143
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
6.5946 3.0444 2.4637 1.7174 1.3965 1.3965 1.1915 0.9338 0.9338 0.5768
0.5768 0.8831 0.8831 0.7448 0.6642 0.6204 0.6294
free energy = -0.111833645616E+03 energy without entropy= -0.111849430496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1846396E-04 (-0.1597222E-07)
number of electron 54.0000009 magnetization 2.0228285
augmentation part 2.3823475 magnetization 0.2211374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
7.0138 3.6849 2.4857 1.8920 1.5328 1.5328 1.1572 1.1572 0.9371 0.9371
0.5768 0.5768 0.9039 0.7667 0.7667 0.6605 0.6230 0.6230
free energy = -0.111833664080E+03 energy without entropy= -0.111849451795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1748692E-04 (-0.1215366E-07)
number of electron 54.0000009 magnetization 2.0230133
augmentation part 2.3823489 magnetization 0.2213336
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
7.5399 4.0724 2.5264 1.9618 1.6673 1.3792 1.2799 1.2799 0.9368 0.9368
0.5768 0.5768 0.8962 0.8962 0.7882 0.7066 0.6549 0.6213 0.6213
free energy = -0.111833681567E+03 energy without entropy= -0.111849466890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8443580E-05 (-0.4414510E-08)
number of electron 54.0000009 magnetization 2.0230133
augmentation part 2.3823489 magnetization 0.2213336
free energy = -0.111833690010E+03 energy without entropy= -0.111849475230E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2348 2 -59.2914 3 -59.5302 4 -59.7732 5 -58.4003
6 -59.8785 7 -42.5090 8 -42.5638 9 -42.3285 10 -41.9836
11 -42.0624 12 -41.9974 13 -41.9895 14 -41.9880 15 -42.0054
16 -42.0760 17 -42.0521 18 -42.1119 19 -80.5881 20 -79.9661
21 -80.5934
E-fermi : -5.2753 XC(G=0): -0.2644 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3566 1.00000
2 -24.8786 1.00000
3 -23.4495 1.00000
4 -19.3625 1.00000
5 -17.1119 1.00000
6 -16.8808 1.00000
7 -16.7720 1.00000
8 -14.4318 1.00000
9 -13.0116 1.00000
10 -12.1249 1.00000
11 -11.7331 1.00000
12 -11.0039 1.00000
13 -10.9451 1.00000
14 -10.7544 1.00000
15 -10.6298 1.00000
16 -10.1974 1.00000
17 -10.0278 1.00000
18 -10.0159 1.00000
19 -9.4984 1.00000
20 -8.8312 1.00000
21 -8.1476 1.00000
22 -7.6764 1.00000
23 -7.5162 1.00000
24 -7.1910 1.00000
25 -6.9525 1.00000
26 -6.5373 1.00000
27 -6.3929 1.00000
28 -5.4560 1.01202
29 -2.0360 -0.00000
30 -0.6415 -0.00000
31 -0.4426 -0.00000
32 -0.3556 -0.00000
33 -0.2101 -0.00000
34 -0.2033 -0.00000
35 0.0119 -0.00000
36 0.1961 0.00000
37 0.2883 0.00000
38 0.3159 0.00000
39 0.3634 0.00000
40 0.3932 0.00000
41 0.3995 0.00000
42 0.4568 0.00000
43 0.5272 0.00000
44 0.5460 0.00000
45 0.5540 0.00000
46 0.5876 0.00000
47 0.6205 0.00000
48 0.6322 0.00000
49 0.6809 0.00000
50 0.6950 0.00000
51 0.7161 0.00000
52 0.7520 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3219 1.00000
2 -24.8618 1.00000
3 -22.4464 1.00000
4 -19.1210 1.00000
5 -17.0980 1.00000
6 -16.8741 1.00000
7 -15.8307 1.00000
8 -14.2962 1.00000
9 -12.9619 1.00000
10 -12.0582 1.00000
11 -11.6828 1.00000
12 -10.9866 1.00000
13 -10.9278 1.00000
14 -10.7387 1.00000
15 -10.6134 1.00000
16 -10.0905 1.00000
17 -9.7729 1.00000
18 -9.7613 1.00000
19 -9.1742 1.00000
20 -8.2287 1.00000
21 -7.9190 1.00000
22 -7.5072 1.00000
23 -7.2533 1.00000
24 -7.0642 1.00000
25 -6.8739 1.00000
26 -6.2014 1.00000
27 -5.0946 -0.01202
28 -2.7335 -0.00000
29 -1.6651 -0.00000
30 -0.6144 -0.00000
31 -0.3720 -0.00000
32 -0.2417 -0.00000
33 -0.1859 -0.00000
34 -0.1396 -0.00000
35 0.0119 -0.00000
36 0.1339 0.00000
37 0.2228 0.00000
38 0.2682 0.00000
39 0.3052 0.00000
40 0.3767 0.00000
41 0.3918 0.00000
42 0.4381 0.00000
43 0.4638 0.00000
44 0.5028 0.00000
45 0.5195 0.00000
46 0.5402 0.00000
47 0.5576 0.00000
48 0.5645 0.00000
49 0.6230 0.00000
50 0.6300 0.00000
51 0.6686 0.00000
52 0.7015 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.007 0.005 -0.013 -0.013 0.010 -0.024
27.463 38.332 -0.009 0.007 -0.018 -0.018 0.014 -0.033
-0.007 -0.009 4.355 0.002 0.001 8.125 0.003 0.001
0.005 0.007 0.002 4.357 0.000 0.003 8.130 0.000
-0.013 -0.018 0.001 0.000 4.355 0.001 0.000 8.126
-0.013 -0.018 8.125 0.003 0.001 15.169 0.006 0.002
0.010 0.014 0.003 8.130 0.000 0.006 15.178 0.000
-0.024 -0.033 0.001 0.000 8.126 0.002 0.000 15.171
pseudopotential strength for first ion, spin component: 2
19.682 27.468 -0.007 0.006 -0.011 -0.013 0.012 -0.021
27.468 38.338 -0.010 0.009 -0.016 -0.018 0.016 -0.029
-0.007 -0.010 4.357 0.002 0.001 8.128 0.004 0.001
0.006 0.009 0.002 4.358 -0.000 0.004 8.131 -0.000
-0.011 -0.016 0.001 -0.000 4.358 0.001 -0.000 8.130
-0.013 -0.018 8.128 0.004 0.001 15.175 0.007 0.002
0.012 0.016 0.004 8.131 -0.000 0.007 15.180 -0.000
-0.021 -0.029 0.001 -0.000 8.130 0.002 -0.000 15.178
total augmentation occupancy for first ion, spin component: 1
10.707 -5.483 -0.340 0.806 0.570 0.144 -0.341 -0.247
-5.483 3.015 0.282 -0.569 -0.289 -0.107 0.227 0.132
-0.340 0.282 5.449 0.218 -0.084 -1.741 -0.141 0.031
0.806 -0.569 0.218 3.425 -0.387 -0.138 -0.954 0.152
0.570 -0.289 -0.084 -0.387 6.172 0.031 0.152 -2.011
0.144 -0.107 -1.741 -0.138 0.031 0.581 0.065 -0.012
-0.341 0.227 -0.141 -0.954 0.152 0.065 0.280 -0.055
-0.247 0.132 0.031 0.152 -2.011 -0.012 -0.055 0.689
total augmentation occupancy for first ion, spin component: 2
0.004 -0.007 0.006 -0.008 0.015 -0.003 0.004 -0.009
-0.007 0.004 -0.005 -0.002 -0.024 0.002 -0.001 0.009
0.006 -0.005 -0.008 -0.001 0.004 -0.001 0.001 -0.003
-0.008 -0.002 -0.001 0.002 0.006 0.002 -0.004 -0.001
0.015 -0.024 0.004 0.006 0.003 -0.003 -0.001 -0.011
-0.003 0.002 -0.001 0.002 -0.003 0.001 -0.001 0.001
0.004 -0.001 0.001 -0.004 -0.001 -0.001 0.002 0.000
-0.009 0.009 -0.003 -0.001 -0.011 0.001 0.000 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1003.33954 1914.68328 735.09135 135.58021 -342.43510 -319.38440
Hartree 1632.85912 2460.54003 1474.25521 103.90326 -282.34806 -248.11820
E(xc) -214.13556 -213.87553 -213.64672 0.07631 0.09055 -0.22182
Local -3208.24151 -4940.55145 -2770.66847 -242.61396 616.07254 563.66645
n-local -86.87410 -86.79440 -93.61745 -1.46625 -5.35371 -0.47699
augment 14.59459 13.97946 14.75534 0.34342 1.65840 0.29703
Kinetic 852.82897 844.04125 847.90902 4.83026 12.78550 4.55604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6847944 -7.0332238 -4.9775744 0.6532559 0.4701326 0.3181147
in kB -0.6254893 -0.9390393 -0.6645797 0.0872193 0.0627697 0.0424730
external PRESSURE = -0.7430361 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.465E+01 0.180E+02 0.301E+02 0.968E+01 -.158E+02 -.310E+02 -.508E+01 -.207E+01 0.276E+00 -.181E-05 -.980E-05 -.187E-04
0.107E+02 -.741E+00 0.174E+03 -.149E+02 -.211E+01 -.173E+03 0.442E+01 0.211E+01 -.308E+00 0.128E-04 0.105E-04 -.232E-04
-.112E+03 -.179E+03 0.327E+02 0.112E+03 0.179E+03 -.317E+02 -.622E+00 -.976E+00 -.920E+00 0.328E-05 0.134E-04 -.227E-04
0.966E+02 0.163E+03 -.983E+02 -.100E+03 -.167E+03 0.103E+03 0.371E+01 0.378E+01 -.447E+01 0.100E-04 -.917E-05 0.179E-04
0.499E+01 -.145E+02 0.324E+01 -.428E+01 0.154E+02 -.339E+01 -.906E+00 -.125E+01 0.144E+00 0.222E-04 -.362E-05 0.181E-05
0.165E+03 -.142E+03 0.227E+02 -.169E+03 0.146E+03 -.252E+02 0.445E+01 -.464E+01 0.272E+01 -.245E-04 0.344E-04 -.137E-04
-.166E+02 0.128E+02 0.813E+02 0.176E+02 -.144E+02 -.865E+02 -.124E+01 0.153E+01 0.525E+01 0.612E-05 0.177E-05 -.218E-05
-.488E+02 -.500E+02 0.424E+02 0.522E+02 0.532E+02 -.458E+02 -.341E+01 -.291E+01 0.362E+01 0.861E-06 -.232E-06 -.508E-05
-.237E+02 -.499E+02 -.511E+02 0.236E+02 0.511E+02 0.559E+02 -.263E-01 -.115E+01 -.549E+01 -.208E-05 0.251E-05 -.780E-05
-.189E+02 0.756E+02 -.278E+02 0.216E+02 -.802E+02 0.292E+02 -.257E+01 0.477E+01 -.147E+01 0.650E-07 -.759E-05 0.415E-05
0.270E+02 -.126E+01 -.714E+02 -.281E+02 0.418E+01 0.760E+02 0.107E+01 -.299E+01 -.464E+01 -.282E-05 -.392E-05 0.549E-05
0.690E+02 0.405E+02 0.172E+02 -.739E+02 -.418E+02 -.196E+02 0.489E+01 0.145E+01 0.240E+01 -.153E-05 -.572E-05 0.636E-05
-.306E+02 0.353E+02 -.231E+01 0.349E+02 -.394E+02 0.262E+01 -.405E+01 0.411E+01 -.316E+00 0.778E-05 -.460E-05 0.206E-05
0.281E+02 -.568E+01 0.436E+02 -.310E+02 0.639E+01 -.487E+02 0.292E+01 -.575E+00 0.497E+01 0.676E-06 -.210E-05 -.281E-05
0.254E+02 -.153E+02 -.425E+02 -.281E+02 0.172E+02 0.476E+02 0.260E+01 -.169E+01 -.493E+01 0.266E-05 -.127E-05 0.264E-05
0.813E+02 0.756E+01 0.106E+02 -.862E+02 -.990E+01 -.112E+02 0.499E+01 0.238E+01 0.748E+00 -.707E-05 0.457E-05 0.324E-05
0.274E+02 -.697E+02 -.372E+02 -.278E+02 0.737E+02 0.403E+02 0.537E+00 -.446E+01 -.314E+01 -.546E-05 0.559E-05 0.563E-06
0.139E+02 -.442E+02 0.605E+02 -.121E+02 0.459E+02 -.654E+02 -.181E+01 -.169E+01 0.503E+01 0.882E-06 0.555E-05 0.204E-06
-.311E+02 0.187E+03 0.141E+03 0.454E+02 -.201E+03 -.168E+03 -.144E+02 0.138E+02 0.274E+02 0.196E-04 -.488E-04 0.658E-04
-.305E+03 0.554E+02 -.110E+03 0.338E+03 -.561E+02 0.115E+03 -.327E+02 0.776E+00 -.538E+01 0.700E-05 -.360E-04 -.877E-04
0.803E+02 -.407E+02 -.209E+03 -.792E+02 0.344E+02 0.241E+03 -.115E+01 0.622E+01 -.316E+02 -.144E-04 -.946E-05 -.753E-05
-----------------------------------------------------------------------------------------------
0.384E+02 -.165E+02 0.101E+02 -.284E-13 -.213E-13 0.000E+00 -.384E+02 0.165E+02 -.101E+02 0.343E-04 -.640E-04 -.812E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05470 9.93141 10.39377 -0.051315 0.134631 -0.686117
6.61640 11.07794 8.94293 0.249118 -0.746865 0.609097
7.29605 12.15316 9.43674 -0.023209 -0.122059 0.114886
4.81343 7.58600 11.21548 -0.003717 0.248637 -0.173555
24.55892 10.09311 9.66017 -0.192453 -0.340888 -0.013501
3.98876 11.77309 10.60886 0.241249 -0.239875 0.126778
6.85248 10.78439 7.90992 -0.244140 -0.063218 0.107775
7.93757 12.71853 8.75687 0.020063 0.337751 0.142479
7.28765 12.40122 10.51841 -0.056066 0.100240 -0.678330
5.32752 6.65248 11.50104 0.153545 0.184739 -0.101421
4.61288 8.18063 12.12295 -0.031155 -0.074455 -0.072353
3.85749 7.30850 10.74644 -0.050889 0.062174 -0.010026
25.32128 9.32221 9.71965 0.190626 0.018158 -0.007177
24.01286 10.20194 8.72858 0.010918 0.136628 -0.150284
24.07618 10.40786 10.57762 -0.006246 0.184024 0.170072
3.00163 11.29830 10.46539 0.089412 0.040817 0.159167
3.88465 12.67352 11.25363 0.108807 -0.451802 -0.080896
4.35131 12.09830 9.61877 0.039210 0.004039 0.062681
5.61388 8.32236 10.26307 -0.161924 0.624743 0.217400
7.65411 9.94725 10.76371 -0.288703 0.033841 0.379380
4.90807 10.82693 11.21696 0.006870 -0.071261 -0.116052
-----------------------------------------------------------------------------------
total drift: -0.006533 0.005743 0.010670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.8336900101 eV
energy without entropy= -111.8494752301 energy(sigma->0) = -111.83895175
d Force = 0.6266042E-01[ 0.417E-01, 0.837E-01] d Energy = 0.5968977E-01 0.297E-02
d Force = 0.1275250E+01[ 0.210E+01, 0.447E+00] d Ewald = 0.1282000E+01-0.675E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.059690 1 .order -0.062660 -0.083657 -0.041664
(g-gl).g = 0.256E+00 g.g = 0.253E+00 gl.gl = 0.282E+00
g(Force) = 0.253E+00 g(Stress)= 0.000E+00 ortho =-0.149E-01
gamma = 0.90980
trial = 0.35005
opt step = 0.69737 (harmonic = 0.69737) maximal distance =0.12505997
next E = -111.857330 (d E = -0.08333)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1027637E+00 (-0.4670751E+01)
number of electron 54.0000001 magnetization 2.0169787
augmentation part 2.3778472 magnetization 0.3017887
free energy = -0.111730917916E+03 energy without entropy= -0.111731647478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7978272E-01 (-0.1237542E+00)
number of electron 54.0000001 magnetization 2.0157125
augmentation part 2.3857534 magnetization 0.2439362
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
0.7172
free energy = -0.111810700641E+03 energy without entropy= -0.111821037515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2967324E-01 (-0.3167763E-02)
number of electron 54.0000001 magnetization 2.0182710
augmentation part 2.3788145 magnetization 0.1975682
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8090
0.8090 0.8090
free energy = -0.111840373881E+03 energy without entropy= -0.111860714750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1155690E-02 (-0.1968534E-02)
number of electron 54.0000001 magnetization 2.0173099
augmentation part 2.3813459 magnetization 0.2598781
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9225
1.5883 0.7329 0.4463
free energy = -0.111841529570E+03 energy without entropy= -0.111849796522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4400219E-02 (-0.5641743E-03)
number of electron 54.0000001 magnetization 2.0142005
augmentation part 2.3800504 magnetization 0.2740058
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0584
2.0904 0.7177 0.7177 0.7076
free energy = -0.111845929789E+03 energy without entropy= -0.111851120799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2641524E-02 (-0.5708205E-03)
number of electron 54.0000001 magnetization 2.0148211
augmentation part 2.3738785 magnetization 0.2014983
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
2.1889 0.7443 0.6580 0.5757 0.5757
free energy = -0.111848571313E+03 energy without entropy= -0.111867400882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4599548E-03 (-0.1031546E-03)
number of electron 54.0000001 magnetization 2.0146746
augmentation part 2.3767096 magnetization 0.2198075
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9687
2.2206 0.8948 0.8948 0.6709 0.5657 0.5657
free energy = -0.111849031268E+03 energy without entropy= -0.111864088170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7267554E-03 (-0.3698158E-04)
number of electron 54.0000001 magnetization 2.0142563
augmentation part 2.3785435 magnetization 0.2309392
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0059
2.3132 1.1102 1.1102 0.7407 0.6509 0.5582 0.5582
free energy = -0.111849758024E+03 energy without entropy= -0.111862547810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5564424E-03 (-0.4266455E-05)
number of electron 54.0000001 magnetization 2.0138685
augmentation part 2.3781419 magnetization 0.2278570
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
2.3717 1.1983 1.1983 0.5566 0.5566 0.8120 0.8120 0.6490
free energy = -0.111850314466E+03 energy without entropy= -0.111863635698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4072390E-03 (-0.1482922E-05)
number of electron 54.0000001 magnetization 2.0135396
augmentation part 2.3782157 magnetization 0.2281257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
2.4802 1.4571 1.2527 0.5571 0.5571 0.9013 0.9013 0.6478 0.6982
free energy = -0.111850721705E+03 energy without entropy= -0.111863932736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2017009E-03 (-0.4190172E-06)
number of electron 54.0000001 magnetization 2.0131947
augmentation part 2.3782280 magnetization 0.2273273
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0580
2.5390 1.6709 0.5569 0.5569 1.0840 1.0840 0.8889 0.8889 0.6399 0.6711
free energy = -0.111850923406E+03 energy without entropy= -0.111864217966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 12) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1852044E-03 (-0.3134423E-06)
number of electron 54.0000001 magnetization 2.0128049
augmentation part 2.3782429 magnetization 0.2268633
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
2.5805 2.0526 1.2714 1.2714 0.5568 0.5568 0.8835 0.8835 0.7742 0.6416
0.6589
free energy = -0.111851108610E+03 energy without entropy= -0.111864416159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1648582E-03 (-0.3088909E-06)
number of electron 54.0000001 magnetization 2.0123225
augmentation part 2.3782367 magnetization 0.2263928
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
2.6402 2.3361 1.4310 1.4310 0.5568 0.5568 0.9091 0.9091 0.8064 0.8064
0.6630 0.6257
free energy = -0.111851273468E+03 energy without entropy= -0.111864578740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1470857E-03 (-0.3384081E-06)
number of electron 54.0000001 magnetization 2.0118811
augmentation part 2.3782252 magnetization 0.2258699
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
3.3487 2.5274 1.4715 1.4715 0.5568 0.5568 0.8983 0.8983 1.0107 1.0107
0.7195 0.6520 0.6273
free energy = -0.111851420554E+03 energy without entropy= -0.111864740980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8984605E-04 (-0.2804909E-06)
number of electron 54.0000001 magnetization 2.0116489
augmentation part 2.3782193 magnetization 0.2254746
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
3.9486 2.5295 1.5539 1.5539 1.0598 1.0598 0.5568 0.5568 0.8935 0.8935
0.7449 0.7449 0.6567 0.6208
free energy = -0.111851510400E+03 energy without entropy= -0.111864861513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3167755E-04 (-0.9641074E-07)
number of electron 54.0000001 magnetization 2.0112999
augmentation part 2.3782262 magnetization 0.2251664
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
4.7619 2.5207 1.6159 1.5316 1.5316 1.1156 1.1156 0.5568 0.5568 0.9010
0.9010 0.7822 0.6918 0.6496 0.6219
free energy = -0.111851542078E+03 energy without entropy= -0.111864885117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 17) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3346931E-04 (-0.1109461E-06)
number of electron 54.0000001 magnetization 2.0111802
augmentation part 2.3782328 magnetization 0.2250601
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
5.5541 2.5553 2.0642 1.5973 1.5973 1.0547 1.0547 0.5568 0.5568 0.9065
0.9065 0.8185 0.8185 0.6744 0.6286 0.6286
free energy = -0.111851575547E+03 energy without entropy= -0.111864915996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 18) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8649975E-05 (-0.2966446E-07)
number of electron 54.0000001 magnetization 2.0111802
augmentation part 2.3782328 magnetization 0.2250601
free energy = -0.111851584197E+03 energy without entropy= -0.111864931776E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2087 2 -59.2228 3 -59.5141 4 -59.7685 5 -58.4763
6 -59.8669 7 -42.4515 8 -42.3900 9 -42.2775 10 -41.9546
11 -42.0759 12 -42.0292 13 -42.0319 14 -42.0291 15 -42.0383
16 -42.1280 17 -42.0402 18 -42.0809 19 -80.5108 20 -79.9814
21 -80.6070
E-fermi : -5.3434 XC(G=0): -0.2734 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3220 1.00000
2 -24.8158 1.00000
3 -23.4093 1.00000
4 -19.3900 1.00000
5 -17.1030 1.00000
6 -16.8587 1.00000
7 -16.8153 1.00000
8 -14.3509 1.00000
9 -12.9918 1.00000
10 -12.0416 1.00000
11 -11.7009 1.00000
12 -10.9830 1.00000
13 -10.9364 1.00000
14 -10.7346 1.00000
15 -10.6294 1.00000
16 -10.1892 1.00000
17 -10.0649 1.00000
18 -10.0598 1.00000
19 -9.4402 1.00000
20 -8.8207 1.00000
21 -8.1261 1.00000
22 -7.6562 1.00000
23 -7.4880 1.00000
24 -7.1691 1.00000
25 -6.9504 1.00000
26 -6.6306 1.00000
27 -6.3656 1.00000
28 -5.5167 1.00513
29 -1.9675 -0.00000
30 -0.6298 -0.00000
31 -0.4604 -0.00000
32 -0.3684 -0.00000
33 -0.2130 -0.00000
34 -0.1682 -0.00000
35 0.0092 0.00000
36 0.1148 0.00000
37 0.2134 0.00000
38 0.2525 0.00000
39 0.2873 0.00000
40 0.3179 0.00000
41 0.3237 0.00000
42 0.4019 0.00000
43 0.4602 0.00000
44 0.4832 0.00000
45 0.4993 0.00000
46 0.5200 0.00000
47 0.5400 0.00000
48 0.5541 0.00000
49 0.5949 0.00000
50 0.6252 0.00000
51 0.6645 0.00000
52 0.6818 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2955 1.00000
2 -24.7891 1.00000
3 -22.3814 1.00000
4 -19.1603 1.00000
5 -17.0911 1.00000
6 -16.8511 1.00000
7 -15.8783 1.00000
8 -14.2262 1.00000
9 -12.9431 1.00000
10 -11.9789 1.00000
11 -11.6545 1.00000
12 -10.9702 1.00000
13 -10.9137 1.00000
14 -10.7163 1.00000
15 -10.6120 1.00000
16 -10.0912 1.00000
17 -9.8113 1.00000
18 -9.8065 1.00000
19 -9.1075 1.00000
20 -8.1972 1.00000
21 -7.9119 1.00000
22 -7.4946 1.00000
23 -7.2225 1.00000
24 -7.0360 1.00000
25 -6.8763 1.00000
26 -6.1683 1.00000
27 -5.1701 -0.00513
28 -2.7978 -0.00000
29 -1.6236 -0.00000
30 -0.5913 -0.00000
31 -0.3568 -0.00000
32 -0.2328 -0.00000
33 -0.1405 -0.00000
34 -0.1341 -0.00000
35 0.0370 0.00000
36 0.1990 0.00000
37 0.2813 0.00000
38 0.3105 0.00000
39 0.3701 0.00000
40 0.4045 0.00000
41 0.4220 0.00000
42 0.4934 0.00000
43 0.5200 0.00000
44 0.5566 0.00000
45 0.5804 0.00000
46 0.5919 0.00000
47 0.6079 0.00000
48 0.6244 0.00000
49 0.6832 0.00000
50 0.6965 0.00000
51 0.7238 0.00000
52 0.7648 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.674 27.457 -0.006 0.007 -0.012 -0.012 0.013 -0.023
27.457 38.324 -0.009 0.010 -0.017 -0.016 0.018 -0.032
-0.006 -0.009 4.354 0.002 0.000 8.124 0.003 0.001
0.007 0.010 0.002 4.356 -0.000 0.003 8.128 -0.000
-0.012 -0.017 0.000 -0.000 4.355 0.001 -0.000 8.124
-0.012 -0.016 8.124 0.003 0.001 15.166 0.006 0.001
0.013 0.018 0.003 8.128 -0.000 0.006 15.174 -0.001
-0.023 -0.032 0.001 -0.000 8.124 0.001 -0.001 15.168
pseudopotential strength for first ion, spin component: 2
19.678 27.463 -0.006 0.008 -0.011 -0.012 0.015 -0.020
27.463 38.331 -0.009 0.011 -0.015 -0.017 0.021 -0.028
-0.006 -0.009 4.356 0.002 0.000 8.127 0.003 0.001
0.008 0.011 0.002 4.357 -0.000 0.003 8.130 -0.001
-0.011 -0.015 0.000 -0.000 4.357 0.001 -0.001 8.129
-0.012 -0.017 8.127 0.003 0.001 15.172 0.006 0.002
0.015 0.021 0.003 8.130 -0.001 0.006 15.178 -0.001
-0.020 -0.028 0.001 -0.001 8.129 0.002 -0.001 15.175
total augmentation occupancy for first ion, spin component: 1
10.590 -5.411 -0.159 0.807 0.402 0.073 -0.341 -0.178
-5.411 2.973 0.170 -0.577 -0.188 -0.065 0.229 0.092
-0.159 0.170 5.335 0.315 -0.155 -1.698 -0.177 0.059
0.807 -0.577 0.315 3.518 -0.362 -0.175 -0.987 0.141
0.402 -0.188 -0.155 -0.362 6.062 0.059 0.141 -1.971
0.073 -0.065 -1.698 -0.175 0.059 0.564 0.078 -0.023
-0.341 0.229 -0.177 -0.987 0.141 0.078 0.292 -0.051
-0.178 0.092 0.059 0.141 -1.971 -0.023 -0.051 0.673
total augmentation occupancy for first ion, spin component: 2
-0.001 -0.004 0.006 -0.007 0.014 -0.003 0.003 -0.008
-0.004 0.002 -0.004 -0.002 -0.023 0.002 -0.001 0.008
0.006 -0.004 -0.009 0.000 0.004 -0.001 0.001 -0.003
-0.007 -0.002 0.000 -0.002 0.005 0.001 -0.003 -0.001
0.014 -0.023 0.004 0.005 0.001 -0.003 -0.002 -0.010
-0.003 0.002 -0.001 0.001 -0.003 0.001 -0.001 0.001
0.003 -0.001 0.001 -0.003 -0.002 -0.001 0.002 0.000
-0.008 0.008 -0.003 -0.001 -0.010 0.001 0.000 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 996.55208 1900.53333 753.16055 132.39349 -320.82962 -301.91356
Hartree 1626.46235 2449.78775 1489.28945 103.09405 -269.21037 -236.03317
E(xc) -214.03589 -213.79922 -213.57321 0.07197 0.12725 -0.20944
Local -3194.88570 -4915.41070 -2804.36260 -238.33238 582.15981 534.73913
n-local -86.96486 -86.78088 -93.01205 -1.52179 -5.27732 -0.43600
augment 14.58506 13.95142 14.69110 0.29755 1.65244 0.28209
Kinetic 852.47832 843.77627 847.29145 4.67953 12.01873 4.11002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8644946 -6.9978862 -5.5711662 0.6824286 0.6409246 0.5390772
in kB -0.6494819 -0.9343212 -0.7438330 0.0911143 0.0855729 0.0719748
external PRESSURE = -0.7758787 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.210E+02 0.265E+02 0.132E+02 -.186E+02 -.280E+02 -.435E+01 -.263E+01 0.571E+00 -.393E-05 0.556E-05 -.630E-05
0.999E+01 0.268E+01 0.175E+03 -.143E+02 -.598E+01 -.175E+03 0.436E+01 0.211E+01 -.247E+00 -.574E-06 -.627E-04 0.575E-04
-.113E+03 -.179E+03 0.344E+02 0.114E+03 0.180E+03 -.335E+02 -.323E+00 -.591E+00 -.851E+00 0.401E-05 -.107E-03 0.487E-04
0.928E+02 0.164E+03 -.971E+02 -.961E+02 -.167E+03 0.101E+03 0.358E+01 0.389E+01 -.440E+01 0.171E-04 0.140E-04 -.408E-04
0.475E+01 -.148E+02 0.326E+01 -.405E+01 0.157E+02 -.340E+01 -.930E+00 -.127E+01 0.160E+00 0.573E-04 -.945E-05 -.223E-05
0.167E+03 -.141E+03 0.231E+02 -.172E+03 0.146E+03 -.258E+02 0.466E+01 -.449E+01 0.277E+01 -.244E-04 -.190E-05 0.544E-04
-.171E+02 0.140E+02 0.809E+02 0.181E+02 -.156E+02 -.859E+02 -.125E+01 0.161E+01 0.518E+01 0.141E-04 -.154E-04 0.383E-04
-.497E+02 -.485E+02 0.420E+02 0.529E+02 0.513E+02 -.451E+02 -.340E+01 -.270E+01 0.345E+01 0.117E-04 -.212E-04 -.465E-06
-.229E+02 -.518E+02 -.495E+02 0.228E+02 0.531E+02 0.540E+02 0.295E-01 -.141E+01 -.533E+01 -.757E-05 -.402E-04 0.289E-05
-.204E+02 0.749E+02 -.270E+02 0.231E+02 -.793E+02 0.283E+02 -.268E+01 0.466E+01 -.140E+01 0.117E-04 -.905E-05 0.155E-05
0.264E+02 -.948E+00 -.713E+02 -.275E+02 0.385E+01 0.758E+02 0.103E+01 -.299E+01 -.464E+01 -.422E-06 0.521E-07 -.272E-05
0.690E+02 0.407E+02 0.163E+02 -.741E+02 -.421E+02 -.187E+02 0.496E+01 0.146E+01 0.235E+01 0.117E-04 0.915E-05 0.109E-04
-.305E+02 0.353E+02 -.234E+01 0.346E+02 -.394E+02 0.264E+01 -.402E+01 0.411E+01 -.320E+00 0.484E-05 -.169E-05 0.519E-05
0.281E+02 -.555E+01 0.435E+02 -.310E+02 0.624E+01 -.485E+02 0.292E+01 -.558E+00 0.494E+01 0.123E-04 -.662E-05 0.386E-05
0.255E+02 -.151E+02 -.423E+02 -.280E+02 0.169E+02 0.473E+02 0.259E+01 -.166E+01 -.490E+01 0.153E-04 -.716E-05 -.456E-05
0.816E+02 0.833E+01 0.103E+02 -.868E+02 -.108E+02 -.109E+02 0.505E+01 0.248E+01 0.739E+00 -.543E-05 0.320E-05 0.250E-04
0.278E+02 -.700E+02 -.367E+02 -.283E+02 0.740E+02 0.397E+02 0.558E+00 -.449E+01 -.309E+01 -.175E-04 -.820E-05 0.113E-04
0.140E+02 -.441E+02 0.606E+02 -.122E+02 0.458E+02 -.655E+02 -.183E+01 -.166E+01 0.501E+01 0.805E-05 -.149E-04 0.224E-04
-.249E+02 0.184E+03 0.148E+03 0.373E+02 -.197E+03 -.176E+03 -.126E+02 0.131E+02 0.289E+02 -.919E-05 0.199E-03 -.289E-03
-.302E+03 0.545E+02 -.116E+03 0.334E+03 -.553E+02 0.123E+03 -.324E+02 0.818E+00 -.601E+01 -.707E-04 0.149E-03 0.310E-03
0.778E+02 -.429E+02 -.212E+03 -.761E+02 0.376E+02 0.244E+03 -.182E+01 0.526E+01 -.318E+02 0.163E-03 0.890E-04 0.317E-04
-----------------------------------------------------------------------------------------------
0.358E+02 -.151E+02 0.894E+01 -.128E-12 -.568E-13 0.284E-13 -.358E+02 0.151E+02 -.895E+01 0.192E-03 0.164E-03 0.277E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05360 9.94923 10.41188 0.151329 -0.223695 -0.900171
6.61050 11.06444 8.94221 0.019540 -1.189039 0.480295
7.28090 12.13301 9.42973 0.605013 0.699036 0.105620
4.81406 7.58365 11.19934 0.278750 0.365712 -0.269304
24.56112 10.09517 9.65944 -0.239713 -0.364565 0.018716
3.98945 11.77612 10.61818 0.414357 -0.050432 0.066450
6.85340 10.75192 7.91333 -0.253438 -0.025128 0.210837
7.95289 12.68640 8.74716 -0.245248 0.148370 0.370333
7.25903 12.43090 10.50500 -0.082572 -0.080445 -0.813443
5.35543 6.65778 11.47558 0.037020 0.288827 -0.141683
4.62145 8.17934 12.10810 -0.013848 -0.090879 -0.065049
3.85440 7.30380 10.74549 -0.078484 -0.003611 -0.038153
25.32181 9.32033 9.71983 0.157051 0.062197 -0.011780
24.01170 10.20137 8.72736 0.046284 0.135503 -0.100583
24.07502 10.40766 10.57908 0.037599 0.164215 0.095421
3.01327 11.29184 10.47991 -0.080890 -0.029970 0.125917
3.87988 12.68288 11.25368 0.088896 -0.460237 -0.073288
4.35633 12.09779 9.62685 -0.031695 -0.000406 0.079386
5.58915 8.34004 10.22308 -0.208767 0.704766 0.504855
7.65278 9.95364 10.82600 -0.551385 0.033127 0.292029
4.92164 10.85181 11.22974 -0.049801 -0.083345 0.063595
-----------------------------------------------------------------------------------
total drift: 0.004830 0.003714 -0.008752
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.8515841970 eV
energy without entropy= -111.8649317755 energy(sigma->0) = -111.85603339
d Force = 0.1729234E-01[-0.675E-02, 0.413E-01] d Energy = 0.1789419E-01-0.602E-03
d Force = 0.2861002E+01[ 0.363E+01, 0.209E+01] d Ewald = 0.2868216E+01-0.721E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8603587E-01 (-0.6802678E+01)
number of electron 53.9999928 magnetization 2.0020389
augmentation part 2.3802591 magnetization 0.3339978
free energy = -0.111765539678E+03 energy without entropy= -0.111759096955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1154615E+00 (-0.1809416E+00)
number of electron 53.9999928 magnetization 2.0024055
augmentation part 2.3849252 magnetization 0.2144985
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6768
0.6768
free energy = -0.111881001168E+03 energy without entropy= -0.111894221849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4930557E-01 (-0.5057068E-02)
number of electron 53.9999928 magnetization 2.0066603
augmentation part 2.3771741 magnetization 0.1829557
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9031
0.9031 0.9031
free energy = -0.111930306742E+03 energy without entropy= -0.111951579095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3559015E-03 (-0.4353090E-02)
number of electron 53.9999928 magnetization 2.0036024
augmentation part 2.3864298 magnetization 0.3426003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7589
1.2066 0.7011 0.3690
free energy = -0.111929950841E+03 energy without entropy= -0.111923224363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4428229E-02 (-0.1280521E-02)
number of electron 53.9999928 magnetization 2.0020677
augmentation part 2.3783740 magnetization 0.2644239
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9771
2.0353 0.7790 0.5471 0.5471
free energy = -0.111934379070E+03 energy without entropy= -0.111939387338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3142029E-02 (-0.5825815E-03)
number of electron 53.9999928 magnetization 2.0024184
augmentation part 2.3743812 magnetization 0.2112914
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
2.0416 0.9507 0.7057 0.5385 0.5385
free energy = -0.111937521099E+03 energy without entropy= -0.111952231013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1777618E-02 (-0.1063650E-03)
number of electron 53.9999928 magnetization 2.0015993
augmentation part 2.3783984 magnetization 0.2419144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
2.1791 1.0130 1.0130 0.6706 0.4956 0.4956
free energy = -0.111939298718E+03 energy without entropy= -0.111948044867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1034845E-02 (-0.2451400E-04)
number of electron 53.9999928 magnetization 2.0010390
augmentation part 2.3774838 magnetization 0.2311326
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0187
2.3198 1.1708 1.1708 0.8043 0.6568 0.5043 0.5043
free energy = -0.111940333563E+03 energy without entropy= -0.111950916451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6603385E-03 (-0.9678209E-05)
number of electron 53.9999928 magnetization 2.0006111
augmentation part 2.3768643 magnetization 0.2286507
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
2.3652 1.2946 1.2946 0.5057 0.5057 0.8124 0.8124 0.6462
free energy = -0.111940993902E+03 energy without entropy= -0.111951967480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2993382E-03 (-0.1477611E-05)
number of electron 53.9999928 magnetization 2.0000603
augmentation part 2.3770814 magnetization 0.2287738
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
2.4469 1.4172 1.4172 0.9232 0.9232 0.5059 0.5059 0.6405 0.7276
free energy = -0.111941293240E+03 energy without entropy= -0.111952134449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 11) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2923045E-03 (-0.1202668E-05)
number of electron 53.9999928 magnetization 1.9996537
augmentation part 2.3772190 magnetization 0.2282477
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
2.4796 1.7212 1.2271 1.2271 0.8895 0.8895 0.5061 0.5061 0.6391 0.7066
free energy = -0.111941585544E+03 energy without entropy= -0.111952445330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1908461E-03 (-0.6206532E-06)
number of electron 53.9999928 magnetization 1.9993133
augmentation part 2.3772393 magnetization 0.2280259
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
2.4982 1.8580 1.3226 1.3226 0.8596 0.8596 0.5061 0.5061 0.8214 0.6698
0.6354
free energy = -0.111941776390E+03 energy without entropy= -0.111952618015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1286734E-03 (-0.2927974E-06)
number of electron 53.9999928 magnetization 1.9985705
augmentation part 2.3771955 magnetization 0.2270638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
2.5579 1.8543 1.5870 1.5870 0.9479 0.9479 0.5060 0.5060 0.9175 0.8302
0.6705 0.6241
free energy = -0.111941905064E+03 energy without entropy= -0.111952789910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2215123E-03 (-0.7956247E-06)
number of electron 53.9999928 magnetization 1.9980358
augmentation part 2.3771588 magnetization 0.2264162
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
2.7193 2.2437 1.7334 1.7334 0.9286 0.9286 0.9758 0.9758 0.5060 0.5060
0.7296 0.6429 0.6381
free energy = -0.111942126576E+03 energy without entropy= -0.111953034431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1122501E-03 (-0.4166577E-06)
number of electron 53.9999928 magnetization 1.9977472
augmentation part 2.3771721 magnetization 0.2262039
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
3.2298 2.4497 1.5665 1.5665 1.2106 1.2106 0.9198 0.9198 0.5060 0.5060
0.8589 0.7287 0.6474 0.6229
free energy = -0.111942238826E+03 energy without entropy= -0.111953132462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4249353E-04 (-0.1721207E-06)
number of electron 53.9999928 magnetization 1.9975059
augmentation part 2.3771987 magnetization 0.2260383
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
4.0568 2.4826 1.5569 1.5569 1.3730 1.3730 0.9468 0.9468 0.5060 0.5060
0.8335 0.8335 0.7020 0.6408 0.6232
free energy = -0.111942281320E+03 energy without entropy= -0.111953160344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2937462E-04 (-0.9028561E-07)
number of electron 53.9999928 magnetization 1.9971670
augmentation part 2.3771991 magnetization 0.2255942
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
5.0323 2.5194 1.5082 1.5082 1.5057 1.5057 1.0503 1.0503 0.9227 0.9227
0.5060 0.5060 0.7805 0.6903 0.6368 0.6186
free energy = -0.111942310694E+03 energy without entropy= -0.111953209418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3441476E-04 (-0.1001954E-06)
number of electron 53.9999928 magnetization 1.9969553
augmentation part 2.3771997 magnetization 0.2253746
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
5.9063 2.5711 2.0282 1.5522 1.5522 1.1880 1.1880 1.0245 1.0245 0.9436
0.9436 0.5060 0.5060 0.7575 0.6752 0.6257 0.6217
free energy = -0.111942345109E+03 energy without entropy= -0.111953245482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1716473E-04 (-0.4541360E-07)
number of electron 53.9999928 magnetization 1.9967909
augmentation part 2.3772006 magnetization 0.2252373
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
6.4950 2.6441 2.2680 1.5037 1.5037 1.3542 1.3542 1.0769 1.0769 0.9259
0.9259 0.5060 0.5060 0.7993 0.7651 0.6637 0.6224 0.6224
free energy = -0.111942362274E+03 energy without entropy= -0.111953257695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1137095E-04 (-0.2376839E-07)
number of electron 53.9999928 magnetization 1.9966023
augmentation part 2.3771986 magnetization 0.2250152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
7.0394 2.8180 2.4339 1.5553 1.5553 1.4667 1.4667 1.1103 1.1103 0.9183
0.9183 0.5060 0.5060 0.8747 0.8747 0.7159 0.6546 0.6233 0.6233
free energy = -0.111942373645E+03 energy without entropy= -0.111953275237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 21) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1151367E-04 (-0.1848174E-07)
number of electron 53.9999928 magnetization 1.9964685
augmentation part 2.3771966 magnetization 0.2248712
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
7.4411 3.2374 2.5328 1.5576 1.5576 1.5788 1.2353 1.2353 1.3473 0.9302
0.9302 0.9443 0.9443 0.5060 0.5060 0.7640 0.7017 0.6453 0.6208 0.6272
free energy = -0.111942385158E+03 energy without entropy= -0.111953288690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 22) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7040965E-05 (-0.9858389E-08)
number of electron 53.9999928 magnetization 1.9964685
augmentation part 2.3771966 magnetization 0.2248712
free energy = -0.111942392199E+03 energy without entropy= -0.111953290354E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1311 2 -59.2383 3 -59.5714 4 -59.7714 5 -58.5535
6 -59.7886 7 -42.4603 8 -42.4424 9 -42.4058 10 -41.9126
11 -42.0590 12 -41.9982 13 -42.0803 14 -42.0702 15 -42.0550
16 -42.0423 17 -42.0270 18 -42.0356 19 -80.4876 20 -79.9612
21 -80.5337
E-fermi : -5.3907 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 -25.3034 1.00000
2 -24.7884 1.00000
3 -23.3568 1.00000
4 -19.3497 1.00000
5 -17.0486 1.00000
6 -16.8483 1.00000
7 -16.8238 1.00000
8 -14.4678 1.00000
9 -12.9795 1.00000
10 -12.0256 1.00000
11 -11.6824 1.00000
12 -10.9575 1.00000
13 -10.9003 1.00000
14 -10.7053 1.00000
15 -10.6037 1.00000
16 -10.1490 1.00000
17 -10.1148 1.00000
18 -10.0985 1.00000
19 -9.4748 1.00000
20 -8.7864 1.00000
21 -8.1071 1.00000
22 -7.6394 1.00000
23 -7.4657 1.00000
24 -7.1237 1.00000
25 -6.9230 1.00000
26 -6.6893 1.00000
27 -6.3486 1.00000
28 -5.5572 0.99792
29 -2.1264 -0.00000
30 -0.5931 -0.00000
31 -0.4481 -0.00000
32 -0.3323 -0.00000
33 -0.2034 -0.00000
34 -0.1189 -0.00000
35 0.0268 0.00000
36 0.1204 0.00000
37 0.2242 0.00000
38 0.2583 0.00000
39 0.2980 0.00000
40 0.3192 0.00000
41 0.3284 0.00000
42 0.4054 0.00000
43 0.4576 0.00000
44 0.4912 0.00000
45 0.5026 0.00000
46 0.5248 0.00000
47 0.5468 0.00000
48 0.5684 0.00000
49 0.6062 0.00000
50 0.6268 0.00000
51 0.6665 0.00000
52 0.6894 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2794 1.00000
2 -24.7600 1.00000
3 -22.3158 1.00000
4 -19.1278 1.00000
5 -17.0358 1.00000
6 -16.8177 1.00000
7 -15.9118 1.00000
8 -14.3498 1.00000
9 -12.9315 1.00000
10 -11.9678 1.00000
11 -11.6434 1.00000
12 -10.9442 1.00000
13 -10.8791 1.00000
14 -10.6865 1.00000
15 -10.5861 1.00000
16 -10.0696 1.00000
17 -9.8641 1.00000
18 -9.8479 1.00000
19 -9.1443 1.00000
20 -8.1847 1.00000
21 -7.8820 1.00000
22 -7.4400 1.00000
23 -7.1922 1.00000
24 -7.0082 1.00000
25 -6.8437 1.00000
26 -6.1514 1.00000
27 -5.2242 0.00208
28 -2.8499 -0.00000
29 -1.7825 -0.00000
30 -0.5564 -0.00000
31 -0.2899 -0.00000
32 -0.2353 -0.00000
33 -0.1380 -0.00000
34 -0.0856 -0.00000
35 0.0575 0.00000
36 0.1993 0.00000
37 0.2929 0.00000
38 0.3210 0.00000
39 0.3718 0.00000
40 0.4144 0.00000
41 0.4256 0.00000
42 0.4961 0.00000
43 0.5271 0.00000
44 0.5619 0.00000
45 0.5807 0.00000
46 0.5998 0.00000
47 0.6131 0.00000
48 0.6411 0.00000
49 0.6835 0.00000
50 0.7009 0.00000
51 0.7330 0.00000
52 0.7790 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.668 27.448 -0.006 0.007 -0.011 -0.011 0.013 -0.021
27.448 38.310 -0.008 0.010 -0.016 -0.016 0.018 -0.030
-0.006 -0.008 4.354 0.001 0.001 8.124 0.002 0.001
0.007 0.010 0.001 4.356 -0.000 0.002 8.127 -0.001
-0.011 -0.016 0.001 -0.000 4.354 0.001 -0.001 8.124
-0.011 -0.016 8.124 0.002 0.001 15.166 0.005 0.002
0.013 0.018 0.002 8.127 -0.001 0.005 15.172 -0.001
-0.021 -0.030 0.001 -0.001 8.124 0.002 -0.001 15.166
pseudopotential strength for first ion, spin component: 2
19.672 27.453 -0.006 0.008 -0.010 -0.012 0.014 -0.019
27.453 38.318 -0.009 0.011 -0.014 -0.016 0.020 -0.026
-0.006 -0.009 4.356 0.001 0.001 8.127 0.003 0.001
0.008 0.011 0.001 4.357 -0.000 0.003 8.129 -0.001
-0.010 -0.014 0.001 -0.000 4.356 0.001 -0.001 8.128
-0.012 -0.016 8.127 0.003 0.001 15.172 0.005 0.002
0.014 0.020 0.003 8.129 -0.001 0.005 15.176 -0.001
-0.019 -0.026 0.001 -0.001 8.128 0.002 -0.001 15.174
total augmentation occupancy for first ion, spin component: 1
10.697 -5.465 -0.117 0.694 0.349 0.060 -0.304 -0.154
-5.465 2.995 0.149 -0.520 -0.156 -0.059 0.212 0.077
-0.117 0.149 5.369 0.302 -0.085 -1.711 -0.175 0.032
0.694 -0.520 0.302 3.758 -0.288 -0.173 -1.069 0.110
0.349 -0.156 -0.085 -0.288 5.947 0.032 0.110 -1.928
0.060 -0.059 -1.711 -0.173 0.032 0.569 0.079 -0.013
-0.304 0.212 -0.175 -1.069 0.110 0.079 0.320 -0.038
-0.154 0.077 0.032 0.110 -1.928 -0.013 -0.038 0.657
total augmentation occupancy for first ion, spin component: 2
-0.007 -0.000 0.004 -0.003 0.013 -0.002 0.002 -0.008
-0.000 -0.000 -0.003 -0.004 -0.022 0.001 -0.000 0.008
0.004 -0.003 -0.010 0.001 0.005 -0.000 0.001 -0.003
-0.003 -0.004 0.001 -0.005 0.003 0.001 -0.002 -0.002
0.013 -0.022 0.005 0.003 -0.002 -0.003 -0.002 -0.008
-0.002 0.001 -0.000 0.001 -0.003 0.001 -0.001 0.001
0.002 -0.000 0.001 -0.002 -0.002 -0.001 0.002 0.001
-0.008 0.008 -0.003 -0.002 -0.008 0.001 0.001 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 985.87535 1891.69160 778.65138 133.28190 -305.56050 -284.43312
Hartree 1620.92871 2443.16290 1508.06250 104.07513 -255.55803 -222.28407
E(xc) -214.02326 -213.80838 -213.59187 0.05257 0.15352 -0.19664
Local -3179.10626 -4900.08348 -2848.56612 -240.13266 552.75579 503.50715
n-local -87.22928 -86.71478 -92.37112 -1.18248 -5.47527 -0.29765
augment 14.63965 13.95563 14.63556 0.20355 1.67813 0.26081
Kinetic 852.57009 843.55165 847.13042 3.83633 12.06631 3.62021
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4008578 -7.3007217 -5.1051055 0.1343346 0.0599428 0.1766807
in kB -0.7210943 -0.9747542 -0.6816070 0.0179356 0.0080033 0.0235895
external PRESSURE = -0.7924852 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.222E+02 0.256E+02 0.160E+02 -.197E+02 -.273E+02 -.416E+01 -.288E+01 0.131E+01 -.136E-03 -.584E-04 0.115E-04
0.471E+01 0.334E+01 0.176E+03 -.873E+01 -.625E+01 -.175E+03 0.459E+01 0.274E+01 -.395E+00 -.563E-04 -.314E-04 -.599E-04
-.113E+03 -.175E+03 0.392E+02 0.113E+03 0.176E+03 -.387E+02 -.367E+00 -.898E+00 -.936E+00 0.150E-04 0.834E-04 -.346E-05
0.893E+02 0.167E+03 -.955E+02 -.924E+02 -.170E+03 0.997E+02 0.337E+01 0.404E+01 -.438E+01 0.224E-04 0.475E-04 -.837E-04
0.540E+01 -.141E+02 0.307E+01 -.479E+01 0.150E+02 -.316E+01 -.916E+00 -.117E+01 0.192E+00 -.384E-05 0.191E-04 -.315E-05
0.170E+03 -.142E+03 0.244E+02 -.175E+03 0.146E+03 -.272E+02 0.462E+01 -.440E+01 0.271E+01 -.116E-04 -.354E-04 0.516E-04
-.175E+02 0.142E+02 0.808E+02 0.185E+02 -.159E+02 -.857E+02 -.126E+01 0.159E+01 0.518E+01 0.369E-05 -.119E-04 -.274E-04
-.508E+02 -.471E+02 0.423E+02 0.541E+02 0.499E+02 -.455E+02 -.353E+01 -.260E+01 0.347E+01 0.160E-04 0.116E-04 -.160E-04
-.215E+02 -.539E+02 -.482E+02 0.213E+02 0.556E+02 0.531E+02 0.188E+00 -.170E+01 -.542E+01 -.801E-05 0.157E-04 0.131E-04
-.219E+02 0.743E+02 -.262E+02 0.246E+02 -.785E+02 0.273E+02 -.277E+01 0.454E+01 -.134E+01 0.196E-05 -.354E-05 -.111E-04
0.261E+02 -.116E+00 -.714E+02 -.271E+02 0.299E+01 0.760E+02 0.102E+01 -.295E+01 -.467E+01 -.640E-05 0.971E-05 -.658E-05
0.689E+02 0.412E+02 0.150E+02 -.738E+02 -.427E+02 -.173E+02 0.497E+01 0.148E+01 0.220E+01 -.126E-05 0.479E-05 -.883E-05
-.306E+02 0.350E+02 -.235E+01 0.347E+02 -.390E+02 0.265E+01 -.404E+01 0.407E+01 -.323E+00 -.305E-04 0.238E-04 -.558E-06
0.280E+02 -.580E+01 0.434E+02 -.308E+02 0.651E+01 -.483E+02 0.289E+01 -.592E+00 0.492E+01 0.154E-04 -.140E-05 0.278E-04
0.252E+02 -.153E+02 -.421E+02 -.276E+02 0.171E+02 0.469E+02 0.254E+01 -.167E+01 -.484E+01 0.149E-04 -.737E-05 -.288E-04
0.818E+02 0.886E+01 0.982E+01 -.869E+02 -.114E+02 -.104E+02 0.500E+01 0.252E+01 0.689E+00 -.861E-05 -.892E-05 0.692E-05
0.288E+02 -.706E+02 -.363E+02 -.294E+02 0.750E+02 0.394E+02 0.638E+00 -.459E+01 -.309E+01 -.406E-05 -.189E-05 0.712E-05
0.143E+02 -.443E+02 0.610E+02 -.125E+02 0.459E+02 -.660E+02 -.182E+01 -.165E+01 0.502E+01 -.559E-05 0.624E-06 0.103E-06
-.167E+02 0.182E+03 0.154E+03 0.269E+02 -.193E+03 -.183E+03 -.104E+02 0.119E+02 0.299E+02 -.835E-04 -.783E-04 -.672E-04
-.299E+03 0.528E+02 -.126E+03 0.330E+03 -.536E+02 0.134E+03 -.319E+02 0.763E+00 -.745E+01 0.599E-04 0.614E-05 -.278E-04
0.743E+02 -.450E+02 -.217E+03 -.711E+02 0.398E+02 0.249E+03 -.300E+01 0.490E+01 -.324E+02 -.898E-04 -.100E-04 0.103E-03
-----------------------------------------------------------------------------------------------
0.344E+02 -.135E+02 0.961E+01 -.142E-13 -.426E-13 0.568E-13 -.343E+02 0.135E+02 -.962E+01 -.296E-03 -.261E-04 -.123E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05535 9.96496 10.41461 0.076040 -0.360893 -0.463629
6.60423 11.02575 8.95086 0.559433 -0.168881 0.442495
7.27572 12.12401 9.42388 0.176995 -0.077882 -0.434272
4.82028 7.58821 11.17581 0.271153 0.349101 -0.263175
24.55887 10.09032 9.65897 -0.309808 -0.318816 0.099635
3.99840 11.77855 10.63002 0.222822 -0.103213 -0.084077
6.84944 10.71475 7.92134 -0.228261 -0.060127 0.265044
7.96536 12.65302 8.74348 -0.241929 0.156529 0.284658
7.22506 12.46285 10.47382 -0.073019 -0.085148 -0.448042
5.38769 6.66947 11.44402 -0.058853 0.407002 -0.220905
4.63087 8.17610 12.09004 0.009775 -0.077704 -0.043139
3.84937 7.29841 10.74367 0.067838 -0.010385 -0.035867
25.32552 9.31944 9.71981 0.111600 0.095395 -0.018037
24.01131 10.20341 8.72400 0.087295 0.116966 -0.029635
24.07444 10.41068 10.58261 0.110711 0.106635 -0.049955
3.02483 11.28394 10.49878 -0.065456 -0.006961 0.090426
3.87625 12.68438 11.25229 0.071834 -0.268761 0.053358
4.36137 12.09719 9.63754 -0.059087 0.020514 0.019238
5.55708 8.37391 10.18784 -0.222135 0.510004 0.592683
7.64040 9.96150 10.90212 -0.663356 0.027258 0.154757
4.93598 10.87827 11.24544 0.156406 -0.250634 0.088438
-----------------------------------------------------------------------------------
total drift: 0.010221 -0.010643 -0.011277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.9423921993 eV
energy without entropy= -111.9532903541 energy(sigma->0) = -111.94602492
d Force = 0.9088840E-01[ 0.568E-01, 0.125E+00] d Energy = 0.9080800E-01 0.804E-04
d Force =-0.5976738E+01[-0.489E+01,-0.706E+01] d Ewald =-0.5972192E+01-0.455E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.090808 1 .order -0.090888 -0.124967 -0.056809
(g-gl).g = 0.243E+00 g.g = 0.325E+00 gl.gl = 0.253E+00
g(Force) = 0.325E+00 g(Stress)= 0.000E+00 ortho =-0.194E-01
gamma = 0.96049
trial = 0.40855
opt step = 0.74907 (harmonic = 0.74907) maximal distance =0.13957798
next E = -111.966148 (d E = -0.11456)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9627603E-01 (-0.4733784E+01)
number of electron 53.9999919 magnetization 1.9908245
augmentation part 2.3761039 magnetization 0.2911356
free energy = -0.111846109125E+03 energy without entropy= -0.111844624255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7764289E-01 (-0.1196431E+00)
number of electron 53.9999919 magnetization 1.9902376
augmentation part 2.3818795 magnetization 0.2318002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
0.7108
free energy = -0.111923752015E+03 energy without entropy= -0.111931976981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3322795E-01 (-0.3174176E-02)
number of electron 53.9999920 magnetization 1.9935246
augmentation part 2.3738411 magnetization 0.1849872
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7709
0.7709 0.7709
free energy = -0.111956979969E+03 energy without entropy= -0.111975258740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1899845E-03 (-0.2374008E-02)
number of electron 53.9999919 magnetization 1.9920446
augmentation part 2.3805924 magnetization 0.2868469
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
1.4306 0.7227 0.3721
free energy = -0.111957169953E+03 energy without entropy= -0.111957169055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3291359E-02 (-0.7027546E-03)
number of electron 53.9999919 magnetization 1.9892988
augmentation part 2.3773854 magnetization 0.2790412
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
2.0611 0.7480 0.6168 0.6168
free energy = -0.111960461312E+03 energy without entropy= -0.111961189556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2333990E-02 (-0.5908006E-03)
number of electron 53.9999920 magnetization 1.9901555
augmentation part 2.3707352 magnetization 0.1960314
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9415
2.0889 0.8697 0.6755 0.5368 0.5368
free energy = -0.111962795302E+03 energy without entropy= -0.111978281560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5942366E-03 (-0.1216398E-03)
number of electron 53.9999919 magnetization 1.9897117
augmentation part 2.3745483 magnetization 0.2280269
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9769
2.1651 0.9933 0.9933 0.6621 0.5238 0.5238
free energy = -0.111963389538E+03 energy without entropy= -0.111972721715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8557014E-03 (-0.2081792E-04)
number of electron 53.9999919 magnetization 1.9892784
augmentation part 2.3751508 magnetization 0.2311011
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0086
2.3071 1.1462 1.1462 0.5294 0.5294 0.7563 0.6456
free energy = -0.111964245240E+03 energy without entropy= -0.111972918672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4210021E-03 (-0.4817859E-05)
number of electron 53.9999919 magnetization 1.9890070
augmentation part 2.3746563 magnetization 0.2270544
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0260
2.3545 1.2544 1.2544 0.5275 0.5275 0.8232 0.8232 0.6433
free energy = -0.111964666242E+03 energy without entropy= -0.111974031139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2462578E-03 (-0.9896425E-06)
number of electron 53.9999919 magnetization 1.9886380
augmentation part 2.3747635 magnetization 0.2276628
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
2.4105 1.3885 1.3885 0.9298 0.9298 0.5288 0.5288 0.6392 0.7083
free energy = -0.111964912500E+03 energy without entropy= -0.111974100468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 11) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2180316E-03 (-0.7915373E-06)
number of electron 53.9999919 magnetization 1.9882712
augmentation part 2.3748553 magnetization 0.2274638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
2.4691 1.4883 1.4883 0.5287 0.5287 1.0132 1.0132 0.9374 0.6417 0.6813
free energy = -0.111965130531E+03 energy without entropy= -0.111974285297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1810426E-03 (-0.5114753E-06)
number of electron 53.9999919 magnetization 1.9880525
augmentation part 2.3748593 magnetization 0.2272748
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
2.4853 1.8154 1.3674 1.3674 0.5289 0.5289 0.8574 0.8574 0.8312 0.6372
0.6641
free energy = -0.111965311574E+03 energy without entropy= -0.111974463870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8387731E-04 (-0.2349545E-06)
number of electron 53.9999919 magnetization 1.9877751
augmentation part 2.3748394 magnetization 0.2269739
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
2.5336 1.8659 1.4896 1.4896 0.9574 0.9574 0.5288 0.5288 0.8914 0.7757
0.6685 0.6267
free energy = -0.111965395451E+03 energy without entropy= -0.111974554166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8713350E-04 (-0.1668588E-06)
number of electron 53.9999919 magnetization 1.9871886
augmentation part 2.3748342 magnetization 0.2262915
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
2.6329 2.0493 1.7405 1.7405 0.5288 0.5288 0.9649 0.9649 0.9471 0.9471
0.7348 0.6530 0.6351
free energy = -0.111965482585E+03 energy without entropy= -0.111974658951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1449120E-03 (-0.5247905E-06)
number of electron 53.9999919 magnetization 1.9869217
augmentation part 2.3748293 magnetization 0.2258575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
2.9273 2.4122 1.6008 1.6008 1.2575 1.2575 0.9247 0.9247 0.5288 0.5288
0.7651 0.7603 0.6509 0.6234
free energy = -0.111965627497E+03 energy without entropy= -0.111974834495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 16) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4535758E-04 (-0.2134831E-06)
number of electron 53.9999919 magnetization 1.9866826
augmentation part 2.3748353 magnetization 0.2257384
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
4.2697 2.5255 1.5974 1.5974 1.3975 1.2996 0.9373 0.9373 0.5288 0.5288
0.8434 0.8434 0.6862 0.6477 0.6207
free energy = -0.111965672854E+03 energy without entropy= -0.111974858576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2847464E-04 (-0.1215436E-06)
number of electron 53.9999919 magnetization 1.9864810
augmentation part 2.3748305 magnetization 0.2254687
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
5.1337 2.5292 1.5933 1.5933 1.4064 1.4064 0.5288 0.5288 0.9338 0.9338
0.9366 0.9366 0.7851 0.6818 0.6419 0.6186
free energy = -0.111965701329E+03 energy without entropy= -0.111974899615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1976700E-04 (-0.7243375E-07)
number of electron 53.9999919 magnetization 1.9862830
augmentation part 2.3748305 magnetization 0.2252571
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
5.9359 2.5245 1.9516 1.5994 1.5994 1.2987 1.2987 0.5288 0.5288 0.9409
0.9409 0.9210 0.9210 0.7480 0.6695 0.6256 0.6256
free energy = -0.111965721096E+03 energy without entropy= -0.111974922082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 19) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1595880E-04 (-0.4860660E-07)
number of electron 53.9999919 magnetization 1.9861541
augmentation part 2.3748352 magnetization 0.2251677
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
6.5599 2.6306 2.3871 1.5861 1.5861 1.3694 1.3694 1.0057 1.0057 0.9264
0.9264 0.5288 0.5288 0.7793 0.7414 0.6632 0.6215 0.6215
free energy = -0.111965737055E+03 energy without entropy= -0.111974930955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8622642E-05 (-0.2426616E-07)
number of electron 53.9999919 magnetization 1.9861541
augmentation part 2.3748352 magnetization 0.2251677
free energy = -0.111965745677E+03 energy without entropy= -0.111974941235E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0776 2 -59.2579 3 -59.6282 4 -59.7742 5 -58.6102
6 -59.7286 7 -42.4779 8 -42.4891 9 -42.5088 10 -41.8769
11 -42.0464 12 -41.9702 13 -42.1142 14 -42.0982 15 -42.0631
16 -41.9746 17 -42.0204 18 -42.0019 19 -80.4680 20 -79.9425
21 -80.4828
E-fermi : -5.4229 XC(G=0): -0.2729 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2916 1.00000
2 -24.7590 1.00000
3 -23.3025 1.00000
4 -19.3212 1.00000
5 -17.0069 1.00000
6 -16.8692 1.00000
7 -16.7913 1.00000
8 -14.5670 1.00000
9 -12.9734 1.00000
10 -12.0097 1.00000
11 -11.6661 1.00000
12 -10.9394 1.00000
13 -10.8724 1.00000
14 -10.6777 1.00000
15 -10.5793 1.00000
16 -10.1539 1.00000
17 -10.1199 1.00000
18 -10.1189 1.00000
19 -9.5058 1.00000
20 -8.7501 1.00000
21 -8.1059 1.00000
22 -7.6313 1.00000
23 -7.4485 1.00000
24 -7.0871 1.00000
25 -6.9094 1.00000
26 -6.7201 1.00000
27 -6.3319 1.00000
28 -5.5851 0.99273
29 -2.2667 -0.00000
30 -0.5770 -0.00000
31 -0.4547 -0.00000
32 -0.3004 -0.00000
33 -0.1918 -0.00000
34 -0.0857 0.00000
35 0.0461 0.00000
36 0.1191 0.00000
37 0.2266 0.00000
38 0.2584 0.00000
39 0.2938 0.00000
40 0.3139 0.00000
41 0.3249 0.00000
42 0.4057 0.00000
43 0.4582 0.00000
44 0.4898 0.00000
45 0.5039 0.00000
46 0.5279 0.00000
47 0.5446 0.00000
48 0.5715 0.00000
49 0.6027 0.00000
50 0.6273 0.00000
51 0.6729 0.00000
52 0.6912 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2703 1.00000
2 -24.7291 1.00000
3 -22.2494 1.00000
4 -19.1068 1.00000
5 -16.9935 1.00000
6 -16.7862 1.00000
7 -15.9330 1.00000
8 -14.4541 1.00000
9 -12.9260 1.00000
10 -11.9556 1.00000
11 -11.6326 1.00000
12 -10.9257 1.00000
13 -10.8523 1.00000
14 -10.6589 1.00000
15 -10.5619 1.00000
16 -10.0532 1.00000
17 -9.9053 1.00000
18 -9.8716 1.00000
19 -9.1825 1.00000
20 -8.1780 1.00000
21 -7.8574 1.00000
22 -7.3959 1.00000
23 -7.1776 1.00000
24 -6.9803 1.00000
25 -6.8157 1.00000
26 -6.1330 1.00000
27 -5.2608 0.00727
28 -2.8866 -0.00000
29 -1.9254 -0.00000
30 -0.5396 -0.00000
31 -0.2563 -0.00000
32 -0.2470 -0.00000
33 -0.1380 -0.00000
34 -0.0521 0.00000
35 0.0763 0.00000
36 0.1960 0.00000
37 0.2901 0.00000
38 0.3176 0.00000
39 0.3710 0.00000
40 0.4006 0.00000
41 0.4152 0.00000
42 0.4910 0.00000
43 0.5201 0.00000
44 0.5551 0.00000
45 0.5775 0.00000
46 0.5957 0.00000
47 0.6061 0.00000
48 0.6420 0.00000
49 0.6808 0.00000
50 0.6996 0.00000
51 0.7331 0.00000
52 0.7800 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.663 27.441 -0.006 0.007 -0.011 -0.011 0.012 -0.020
27.441 38.301 -0.008 0.009 -0.015 -0.015 0.017 -0.028
-0.006 -0.008 4.354 0.001 0.001 8.124 0.002 0.001
0.007 0.009 0.001 4.356 -0.001 0.002 8.126 -0.001
-0.011 -0.015 0.001 -0.001 4.354 0.001 -0.001 8.123
-0.011 -0.015 8.124 0.002 0.001 15.166 0.003 0.002
0.012 0.017 0.002 8.126 -0.001 0.003 15.171 -0.002
-0.020 -0.028 0.001 -0.001 8.123 0.002 -0.002 15.165
pseudopotential strength for first ion, spin component: 2
19.667 27.447 -0.006 0.007 -0.009 -0.011 0.014 -0.017
27.447 38.309 -0.008 0.010 -0.013 -0.016 0.019 -0.024
-0.006 -0.008 4.356 0.001 0.001 8.127 0.002 0.001
0.007 0.010 0.001 4.357 -0.000 0.002 8.129 -0.001
-0.009 -0.013 0.001 -0.000 4.356 0.001 -0.001 8.127
-0.011 -0.016 8.127 0.002 0.001 15.172 0.004 0.002
0.014 0.019 0.002 8.129 -0.001 0.004 15.176 -0.002
-0.017 -0.024 0.001 -0.001 8.127 0.002 -0.002 15.172
total augmentation occupancy for first ion, spin component: 1
10.754 -5.490 -0.065 0.573 0.286 0.042 -0.262 -0.126
-5.490 3.002 0.120 -0.456 -0.117 -0.049 0.191 0.060
-0.065 0.120 5.375 0.287 -0.028 -1.713 -0.171 0.011
0.573 -0.456 0.287 3.967 -0.247 -0.170 -1.140 0.091
0.286 -0.117 -0.028 -0.247 5.823 0.011 0.092 -1.881
0.042 -0.049 -1.713 -0.170 0.011 0.570 0.078 -0.005
-0.262 0.191 -0.171 -1.140 0.092 0.078 0.344 -0.030
-0.126 0.060 0.011 0.091 -1.881 -0.005 -0.030 0.639
total augmentation occupancy for first ion, spin component: 2
-0.011 0.003 0.002 -0.001 0.012 -0.001 0.001 -0.008
0.003 -0.002 -0.001 -0.005 -0.021 0.001 0.000 0.007
0.002 -0.001 -0.010 0.002 0.005 0.000 0.001 -0.003
-0.001 -0.005 0.002 -0.008 0.001 0.001 -0.002 -0.002
0.012 -0.021 0.005 0.001 -0.004 -0.003 -0.002 -0.007
-0.001 0.001 0.000 0.001 -0.003 0.001 -0.001 0.001
0.001 0.000 0.001 -0.002 -0.002 -0.001 0.001 0.001
-0.008 0.007 -0.003 -0.002 -0.007 0.001 0.001 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 975.94359 1883.28504 800.32756 133.12743 -292.61083 -270.02684
Hartree 1615.40875 2436.87620 1523.70280 104.44658 -244.07292 -210.78778
E(xc) -213.98207 -213.78577 -213.58219 0.03436 0.17526 -0.18284
Local -3163.99009 -4885.58579 -2885.78167 -240.33768 527.93400 477.61287
n-local -87.42082 -86.66174 -91.69064 -0.90866 -5.64015 -0.23292
augment 14.66563 13.96255 14.58060 0.13108 1.69418 0.24088
Kinetic 852.50362 843.36475 846.76802 3.20307 12.06539 3.18351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9272393 -7.6006207 -4.7313753 -0.3038440 -0.4550664 -0.1931144
in kB -0.7913740 -1.0147952 -0.6317085 -0.0405677 -0.0607581 -0.0257836
external PRESSURE = -0.8126259 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.233E+02 0.243E+02 0.188E+02 -.208E+02 -.264E+02 -.394E+01 -.313E+01 0.208E+01 -.187E-03 0.589E-04 -.122E-04
0.277E+00 0.381E+01 0.176E+03 -.404E+01 -.637E+01 -.175E+03 0.478E+01 0.327E+01 -.517E+00 -.110E-03 -.315E-04 -.230E-05
-.112E+03 -.172E+03 0.428E+02 0.113E+03 0.173E+03 -.426E+02 -.404E+00 -.113E+01 -.993E+00 -.413E-04 0.263E-04 0.124E-04
0.863E+02 0.169E+03 -.939E+02 -.892E+02 -.173E+03 0.980E+02 0.319E+01 0.415E+01 -.435E+01 -.224E-04 0.472E-04 -.680E-04
0.594E+01 -.135E+02 0.291E+01 -.540E+01 0.144E+02 -.297E+01 -.906E+00 -.110E+01 0.218E+00 -.124E-04 0.196E-04 -.793E-05
0.172E+03 -.142E+03 0.255E+02 -.177E+03 0.146E+03 -.284E+02 0.459E+01 -.431E+01 0.266E+01 0.290E-05 -.351E-04 0.269E-04
-.179E+02 0.145E+02 0.808E+02 0.189E+02 -.161E+02 -.856E+02 -.126E+01 0.157E+01 0.518E+01 0.313E-05 -.127E-04 -.221E-04
-.516E+02 -.460E+02 0.425E+02 0.550E+02 0.486E+02 -.458E+02 -.363E+01 -.252E+01 0.347E+01 0.259E-04 0.129E-04 -.266E-04
-.203E+02 -.556E+02 -.469E+02 0.199E+02 0.575E+02 0.521E+02 0.330E+00 -.195E+01 -.546E+01 -.186E-04 -.155E-05 0.724E-05
-.231E+02 0.738E+02 -.254E+02 0.258E+02 -.777E+02 0.264E+02 -.283E+01 0.443E+01 -.130E+01 0.112E-05 -.126E-04 -.152E-04
0.258E+02 0.578E+00 -.714E+02 -.268E+02 0.228E+01 0.761E+02 0.101E+01 -.292E+01 -.469E+01 -.223E-05 0.177E-04 -.213E-04
0.686E+02 0.416E+02 0.139E+02 -.734E+02 -.431E+02 -.161E+02 0.496E+01 0.150E+01 0.207E+01 0.123E-05 0.523E-05 -.143E-04
-.307E+02 0.348E+02 -.236E+01 0.348E+02 -.387E+02 0.266E+01 -.405E+01 0.404E+01 -.325E+00 -.305E-04 0.170E-04 0.317E-06
0.278E+02 -.601E+01 0.433E+02 -.305E+02 0.673E+01 -.482E+02 0.287E+01 -.620E+00 0.491E+01 0.103E-04 0.462E-06 0.185E-04
0.250E+02 -.155E+02 -.419E+02 -.273E+02 0.172E+02 0.465E+02 0.250E+01 -.168E+01 -.479E+01 0.112E-04 -.357E-05 -.217E-04
0.819E+02 0.929E+01 0.940E+01 -.869E+02 -.118E+02 -.999E+01 0.495E+01 0.255E+01 0.649E+00 0.295E-04 -.476E-06 0.564E-05
0.296E+02 -.712E+02 -.360E+02 -.303E+02 0.757E+02 0.392E+02 0.706E+00 -.467E+01 -.310E+01 0.992E-05 -.370E-04 -.176E-04
0.145E+02 -.444E+02 0.614E+02 -.128E+02 0.460E+02 -.664E+02 -.180E+01 -.164E+01 0.503E+01 -.296E-05 -.177E-04 0.244E-04
-.986E+01 0.179E+03 0.158E+03 0.182E+02 -.190E+03 -.188E+03 -.863E+01 0.109E+02 0.308E+02 -.213E-03 0.171E-03 -.155E-03
-.296E+03 0.516E+02 -.133E+03 0.326E+03 -.523E+02 0.142E+03 -.314E+02 0.691E+00 -.863E+01 -.114E-03 0.122E-03 0.312E-03
0.712E+02 -.468E+02 -.220E+03 -.668E+02 0.418E+02 0.253E+03 -.398E+01 0.460E+01 -.329E+02 -.446E-04 0.119E-03 0.551E-04
-----------------------------------------------------------------------------------------------
0.329E+02 -.121E+02 0.100E+02 0.568E-13 -.121E-12 0.568E-13 -.329E+02 0.121E+02 -.999E+01 -.703E-03 0.465E-03 0.786E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05681 9.97807 10.41688 0.028100 -0.545192 -0.010212
6.59900 10.99350 8.95807 1.014344 0.709032 0.317918
7.27140 12.11651 9.41901 -0.136778 -0.695158 -0.829125
4.82546 7.59200 11.15619 0.263681 0.336558 -0.274472
24.55700 10.08627 9.65858 -0.364341 -0.280739 0.163195
4.00586 11.78058 10.63989 0.060303 -0.142242 -0.209152
6.84615 10.68377 7.92802 -0.209111 -0.092533 0.312661
7.97576 12.62520 8.74042 -0.247711 0.158080 0.224323
7.19675 12.48947 10.44783 -0.069844 -0.084717 -0.194129
5.41457 6.67921 11.41771 -0.150935 0.513936 -0.289967
4.63871 8.17339 12.07499 0.032996 -0.066344 -0.030046
3.84517 7.29393 10.74215 0.202601 -0.010999 -0.036410
25.32860 9.31870 9.71979 0.073068 0.122611 -0.024508
24.01098 10.20510 8.72120 0.121378 0.100325 0.028548
24.07396 10.41319 10.58556 0.169823 0.057265 -0.170279
3.03446 11.27736 10.51452 -0.048846 0.011150 0.061206
3.87322 12.68563 11.25113 0.053613 -0.108653 0.155484
4.36557 12.09670 9.64645 -0.082066 0.035786 -0.030976
5.53036 8.40214 10.15848 -0.235404 0.354224 0.700588
7.63008 9.96806 10.96558 -0.813107 0.015107 0.031288
4.94793 10.90033 11.25853 0.338237 -0.387500 0.104067
-----------------------------------------------------------------------------------
total drift: 0.008745 -0.015481 0.013320
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.9657456774 eV
energy without entropy= -111.9749412346 energy(sigma->0) = -111.96881086
d Force = 0.2281710E-01[-0.172E-02, 0.474E-01] d Energy = 0.2335348E-01-0.536E-03
d Force =-0.3341338E+01[-0.261E+01,-0.408E+01] d Ewald =-0.3337993E+01-0.334E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4764374E-01 (-0.6128796E+01)
number of electron 54.0000023 magnetization 1.9557518
augmentation part 2.4006188 magnetization 0.6006835
free energy = -0.111918093319E+03 energy without entropy= -0.111879162861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.7479457E-01 (-0.1784507E+00)
number of electron 54.0000022 magnetization 1.9562915
augmentation part 2.3785796 magnetization 0.2051006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5045
0.5045
free energy = -0.111843298747E+03 energy without entropy= -0.111857486695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1690635E+00 (-0.1476453E-01)
number of electron 54.0000022 magnetization 1.9540208
augmentation part 2.3859181 magnetization 0.2430416
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
0.7819 0.7819
free energy = -0.112012362292E+03 energy without entropy= -0.112026381311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2204786E-01 (-0.9062905E-02)
number of electron 54.0000022 magnetization 1.9559170
augmentation part 2.3826282 magnetization 0.1916348
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8369
0.9725 0.9725 0.5656
free energy = -0.112034410149E+03 energy without entropy= -0.112047248925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.8889048E-02 (-0.1772828E-02)
number of electron 54.0000022 magnetization 1.9628311
augmentation part 2.3796676 magnetization 0.1287906
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9313
1.2489 1.2489 0.6137 0.6137
free energy = -0.112043299198E+03 energy without entropy= -0.112068631417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.9402989E-02 (-0.1309483E-02)
number of electron 54.0000023 magnetization 1.9663183
augmentation part 2.3887909 magnetization 0.2191694
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
1.3671 1.3671 0.8642 0.4954 0.4954
free energy = -0.112033896209E+03 energy without entropy= -0.112041324558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3194142E-02 (-0.3565274E-03)
number of electron 54.0000022 magnetization 1.9611746
augmentation part 2.3921146 magnetization 0.2915579
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9959
1.9063 1.0816 1.0816 0.6904 0.6078 0.6078
free energy = -0.112037090350E+03 energy without entropy= -0.112032057614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1471712E-01 (-0.9860361E-03)
number of electron 54.0000022 magnetization 1.9628978
augmentation part 2.3806718 magnetization 0.1594853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9830
2.1995 1.1210 1.1210 0.7781 0.5871 0.5371 0.5371
free energy = -0.112051807467E+03 energy without entropy= -0.112069745509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.6355041E-04 (-0.1004229E-03)
number of electron 54.0000022 magnetization 1.9639310
augmentation part 2.3832459 magnetization 0.1932981
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9536
2.1643 1.1400 1.1400 0.5451 0.5451 0.7184 0.7184 0.6572
free energy = -0.112051743917E+03 energy without entropy= -0.112063182884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9515433E-03 (-0.2169831E-04)
number of electron 54.0000022 magnetization 1.9643319
augmentation part 2.3851349 magnetization 0.2171292
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
2.2927 1.2898 1.2898 0.8636 0.8636 0.5600 0.5600 0.6934 0.6141
free energy = -0.112052695460E+03 energy without entropy= -0.112059883359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1378590E-02 (-0.6642980E-05)
number of electron 54.0000022 magnetization 1.9645266
augmentation part 2.3852355 magnetization 0.2223320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0042
2.3041 1.3531 1.3531 0.9137 0.9137 0.5649 0.5649 0.7406 0.7406 0.5932
free energy = -0.112054074050E+03 energy without entropy= -0.112060387491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8540403E-03 (-0.3213068E-05)
number of electron 54.0000022 magnetization 1.9645098
augmentation part 2.3855028 magnetization 0.2259023
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0568
2.4413 1.4275 1.4275 0.9433 0.9433 0.5583 0.5583 1.0275 1.0275 0.6127
0.6581
free energy = -0.112054928090E+03 energy without entropy= -0.112060624399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4980927E-03 (-0.1675604E-05)
number of electron 54.0000022 magnetization 1.9644012
augmentation part 2.3855297 magnetization 0.2261865
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.5657 2.0538 1.2460 1.2460 0.9879 0.9879 0.5587 0.5587 0.7692 0.7692
0.6679 0.5992
free energy = -0.112055426183E+03 energy without entropy= -0.112061049154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2181298E-03 (-0.8501538E-06)
number of electron 54.0000022 magnetization 1.9643445
augmentation part 2.3853889 magnetization 0.2247355
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
2.7802 2.3793 1.3915 1.3915 1.0164 1.0164 0.5594 0.5594 0.8132 0.8132
0.6989 0.6378 0.6004
free energy = -0.112055644313E+03 energy without entropy= -0.112061502848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 15) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1796987E-03 (-0.4416226E-06)
number of electron 54.0000022 magnetization 1.9641907
augmentation part 2.3854179 magnetization 0.2256731
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
3.0779 2.5324 1.4021 1.4021 1.0268 1.0268 0.8917 0.8917 0.5590 0.5590
0.7984 0.6951 0.6773 0.5880
free energy = -0.112055824011E+03 energy without entropy= -0.112061495030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 16) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1450394E-03 (-0.4077830E-06)
number of electron 54.0000022 magnetization 1.9639926
augmentation part 2.3854229 magnetization 0.2257468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
3.6204 2.6074 1.7278 1.2872 1.2872 0.9855 0.9855 0.5590 0.5590 0.9190
0.8177 0.8177 0.7063 0.5950 0.6368
free energy = -0.112055969051E+03 energy without entropy= -0.112061592426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 17) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.8568879E-04 (-0.3379397E-06)
number of electron 54.0000022 magnetization 1.9638887
augmentation part 2.3854070 magnetization 0.2253551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
4.0410 2.5851 1.7939 1.3111 1.3111 0.9845 0.9845 1.1067 0.5590 0.5590
0.8331 0.8331 0.7072 0.7072 0.5937 0.6350
free energy = -0.112056054740E+03 energy without entropy= -0.112061726164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3088263E-04 (-0.1150213E-06)
number of electron 54.0000022 magnetization 1.9637549
augmentation part 2.3854058 magnetization 0.2251987
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
4.4419 2.5932 1.9165 1.4398 1.4398 1.0846 1.0846 0.9939 0.9939 0.5590
0.5590 0.8327 0.8327 0.7560 0.5937 0.6696 0.6361
free energy = -0.112056085622E+03 energy without entropy= -0.112061760815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2955135E-04 (-0.8165161E-07)
number of electron 54.0000022 magnetization 1.9635864
augmentation part 2.3854027 magnetization 0.2250104
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
5.0661 2.6929 2.1763 1.5879 1.5879 1.2025 1.2025 0.9893 0.9893 0.5590
0.5590 0.8586 0.8586 0.8797 0.7563 0.6653 0.5952 0.6243
free energy = -0.112056115173E+03 energy without entropy= -0.112061793796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2833187E-04 (-0.8903898E-07)
number of electron 54.0000022 magnetization 1.9635297
augmentation part 2.3854111 magnetization 0.2250280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
5.5636 2.8037 2.3139 1.3550 1.3550 1.2549 1.2549 1.2615 0.9895 0.9895
0.5590 0.5590 0.8423 0.8423 0.9059 0.7138 0.5957 0.6224 0.6661
free energy = -0.112056143505E+03 energy without entropy= -0.112061809491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 21) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6051326E-05 (-0.2227107E-07)
number of electron 54.0000022 magnetization 1.9635297
augmentation part 2.3854111 magnetization 0.2250280
free energy = -0.112056149557E+03 energy without entropy= -0.112061819057E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9646 2 -59.1394 3 -59.5272 4 -59.7718 5 -58.7104
6 -59.6499 7 -42.4054 8 -42.4858 9 -42.3020 10 -41.8862
11 -41.9967 12 -41.9059 13 -42.1845 14 -42.1830 15 -42.1948
16 -41.8990 17 -41.9500 18 -41.9912 19 -80.5376 20 -79.9316
21 -80.3582
E-fermi : -5.4860 XC(G=0): -0.2762 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2910 1.00000
2 -24.8167 1.00000
3 -23.3220 1.00000
4 -19.4189 1.00000
5 -16.9885 1.00000
6 -16.9573 1.00000
7 -16.7575 1.00000
8 -14.4991 1.00000
9 -12.9396 1.00000
10 -12.0516 1.00000
11 -11.6408 1.00000
12 -10.9065 1.00000
13 -10.8620 1.00000
14 -10.6576 1.00000
15 -10.5735 1.00000
16 -10.2424 1.00000
17 -10.2361 1.00000
18 -10.1326 1.00000
19 -9.4715 1.00000
20 -8.7372 1.00000
21 -8.0452 1.00000
22 -7.5998 1.00000
23 -7.4473 1.00000
24 -7.0394 1.00000
25 -6.8828 1.00000
26 -6.7886 1.00000
27 -6.3083 1.00000
28 -5.6396 0.98146
29 -2.0954 -0.00000
30 -0.5588 -0.00000
31 -0.4573 -0.00000
32 -0.2593 -0.00000
33 -0.1531 0.00000
34 -0.0202 0.00000
35 0.0711 0.00000
36 0.1250 0.00000
37 0.2398 0.00000
38 0.2719 0.00000
39 0.3049 0.00000
40 0.3256 0.00000
41 0.3307 0.00000
42 0.4100 0.00000
43 0.4509 0.00000
44 0.4850 0.00000
45 0.5125 0.00000
46 0.5224 0.00000
47 0.5440 0.00000
48 0.5886 0.00000
49 0.6133 0.00000
50 0.6491 0.00000
51 0.6806 0.00000
52 0.7056 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2574 1.00000
2 -24.8007 1.00000
3 -22.2517 1.00000
4 -19.2185 1.00000
5 -16.9734 1.00000
6 -16.7541 1.00000
7 -16.0210 1.00000
8 -14.3958 1.00000
9 -12.8919 1.00000
10 -12.0030 1.00000
11 -11.6055 1.00000
12 -10.8858 1.00000
13 -10.8462 1.00000
14 -10.6435 1.00000
15 -10.5547 1.00000
16 -10.0535 1.00000
17 -9.9975 1.00000
18 -9.9914 1.00000
19 -9.1481 1.00000
20 -8.1452 1.00000
21 -7.8323 1.00000
22 -7.3855 1.00000
23 -7.1317 1.00000
24 -6.9653 1.00000
25 -6.7626 1.00000
26 -6.1147 1.00004
27 -5.3323 0.01850
28 -2.9650 -0.00000
29 -1.7894 -0.00000
30 -0.5096 -0.00000
31 -0.2537 -0.00000
32 -0.2140 -0.00000
33 -0.1104 0.00000
34 0.0135 0.00000
35 0.1075 0.00000
36 0.1695 0.00000
37 0.2800 0.00000
38 0.3146 0.00000
39 0.3558 0.00000
40 0.3921 0.00000
41 0.4117 0.00000
42 0.4733 0.00000
43 0.5056 0.00000
44 0.5468 0.00000
45 0.5645 0.00000
46 0.5869 0.00000
47 0.6068 0.00000
48 0.6395 0.00000
49 0.6637 0.00000
50 0.6813 0.00000
51 0.7306 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
19.655 27.430 -0.007 0.005 -0.010 -0.014 0.009 -0.018
27.430 38.286 -0.010 0.007 -0.014 -0.019 0.013 -0.026
-0.007 -0.010 4.355 0.001 0.001 8.125 0.002 0.002
0.005 0.007 0.001 4.356 -0.000 0.002 8.127 -0.001
-0.010 -0.014 0.001 -0.000 4.355 0.002 -0.001 8.124
-0.014 -0.019 8.125 0.002 0.002 15.169 0.003 0.003
0.009 0.013 0.002 8.127 -0.001 0.003 15.171 -0.001
-0.018 -0.026 0.002 -0.001 8.124 0.003 -0.001 15.167
pseudopotential strength for first ion, spin component: 2
19.659 27.436 -0.007 0.005 -0.009 -0.014 0.010 -0.016
27.436 38.293 -0.010 0.008 -0.012 -0.019 0.014 -0.022
-0.007 -0.010 4.357 0.001 0.001 8.128 0.002 0.002
0.005 0.008 0.001 4.357 -0.000 0.002 8.129 -0.001
-0.009 -0.012 0.001 -0.000 4.357 0.002 -0.001 8.128
-0.014 -0.019 8.128 0.002 0.002 15.174 0.004 0.003
0.010 0.014 0.002 8.129 -0.001 0.004 15.176 -0.001
-0.016 -0.022 0.002 -0.001 8.128 0.003 -0.001 15.174
total augmentation occupancy for first ion, spin component: 1
11.143 -5.719 -0.207 0.577 0.281 0.097 -0.268 -0.122
-5.719 3.132 0.211 -0.461 -0.112 -0.084 0.195 0.057
-0.207 0.211 5.576 0.324 0.124 -1.789 -0.188 -0.047
0.577 -0.461 0.324 4.179 -0.134 -0.187 -1.214 0.044
0.281 -0.112 0.124 -0.134 5.886 -0.047 0.045 -1.906
0.097 -0.084 -1.789 -0.187 -0.047 0.598 0.086 0.016
-0.268 0.195 -0.188 -1.214 0.045 0.086 0.370 -0.012
-0.122 0.057 -0.047 0.044 -1.906 0.016 -0.012 0.648
total augmentation occupancy for first ion, spin component: 2
-0.009 0.001 0.002 0.000 0.013 -0.001 0.000 -0.008
0.001 -0.001 -0.001 -0.006 -0.021 0.001 0.001 0.008
0.002 -0.001 -0.010 0.002 0.006 0.000 0.001 -0.003
0.000 -0.006 0.002 -0.007 0.002 0.001 -0.002 -0.002
0.013 -0.021 0.006 0.002 -0.002 -0.003 -0.002 -0.008
-0.001 0.001 0.000 0.001 -0.003 0.001 -0.001 0.001
0.000 0.001 0.001 -0.002 -0.002 -0.001 0.002 0.001
-0.008 0.008 -0.003 -0.002 -0.008 0.001 0.001 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 968.47308 1890.86247 822.94018 145.72114 -283.71094 -256.32904
Hartree 1613.60259 2439.61897 1545.60726 108.73717 -236.67825 -201.57559
E(xc) -214.30022 -214.08561 -213.90842 0.03271 0.19172 -0.17228
Local -3155.30790 -4894.58376 -2930.75941 -255.19439 511.41085 455.07141
n-local -87.87628 -86.82736 -91.57174 -0.43113 -5.75066 -0.01893
augment 14.71255 13.94885 14.50725 0.01998 1.73369 0.19680
Kinetic 854.90453 844.62638 848.38908 1.69697 12.39786 2.41643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8474968 -5.4959274 -3.8516517 0.5824404 -0.4057186 -0.4111992
in kB -0.6472125 -0.7337875 -0.5142524 0.0777644 -0.0541694 -0.0549012
external PRESSURE = -0.6317508 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.230E+02 0.272E+02 0.213E+02 -.203E+02 -.289E+02 -.401E+01 -.283E+01 0.208E+01 0.407E-04 -.113E-03 -.100E-03
-.332E+01 0.946E+01 0.176E+03 -.650E+00 -.125E+02 -.176E+03 0.440E+01 0.294E+01 -.856E+00 0.268E-04 -.147E-03 -.618E-04
-.114E+03 -.174E+03 0.453E+02 0.115E+03 0.176E+03 -.446E+02 -.240E+00 -.672E+00 -.442E+00 0.101E-03 -.520E-04 -.191E-04
0.850E+02 0.174E+03 -.931E+02 -.880E+02 -.179E+03 0.974E+02 0.290E+01 0.438E+01 -.434E+01 0.125E-03 -.777E-04 -.229E-03
0.726E+01 -.115E+02 0.282E+01 -.677E+01 0.121E+02 -.293E+01 -.706E+00 -.964E+00 0.115E+00 0.340E-04 0.794E-04 -.677E-05
0.173E+03 -.141E+03 0.263E+02 -.178E+03 0.145E+03 -.291E+02 0.446E+01 -.414E+01 0.276E+01 0.174E-04 -.673E-04 -.856E-04
-.171E+02 0.156E+02 0.811E+02 0.181E+02 -.174E+02 -.859E+02 -.110E+01 0.164E+01 0.518E+01 0.338E-04 -.493E-04 -.618E-04
-.530E+02 -.461E+02 0.421E+02 0.567E+02 0.489E+02 -.456E+02 -.382E+01 -.260E+01 0.340E+01 0.505E-04 -.938E-05 -.429E-04
-.192E+02 -.576E+02 -.447E+02 0.188E+02 0.595E+02 0.494E+02 0.441E+00 -.213E+01 -.516E+01 0.100E-04 -.283E-04 -.496E-05
-.243E+02 0.741E+02 -.248E+02 0.271E+02 -.781E+02 0.257E+02 -.291E+01 0.443E+01 -.129E+01 0.391E-04 -.675E-04 -.432E-04
0.259E+02 0.189E+01 -.719E+02 -.269E+02 0.870E+00 0.766E+02 0.102E+01 -.282E+01 -.473E+01 0.138E-04 -.259E-04 -.382E-04
0.685E+02 0.425E+02 0.127E+02 -.730E+02 -.440E+02 -.146E+02 0.492E+01 0.155E+01 0.188E+01 0.312E-05 -.446E-04 -.445E-04
-.312E+02 0.342E+02 -.219E+01 0.353E+02 -.380E+02 0.247E+01 -.412E+01 0.395E+01 -.300E+00 -.177E-04 0.392E-04 -.191E-05
0.273E+02 -.659E+01 0.435E+02 -.300E+02 0.738E+01 -.484E+02 0.280E+01 -.697E+00 0.494E+01 0.221E-04 0.163E-04 0.205E-04
0.246E+02 -.162E+02 -.421E+02 -.270E+02 0.180E+02 0.469E+02 0.248E+01 -.180E+01 -.486E+01 0.246E-04 0.115E-04 -.271E-04
0.820E+02 0.950E+01 0.864E+01 -.869E+02 -.121E+02 -.919E+01 0.493E+01 0.255E+01 0.569E+00 0.185E-04 0.108E-05 -.162E-04
0.304E+02 -.713E+02 -.357E+02 -.311E+02 0.759E+02 0.390E+02 0.766E+00 -.467E+01 -.309E+01 -.392E-05 -.433E-04 -.463E-04
0.147E+02 -.446E+02 0.616E+02 -.130E+02 0.463E+02 -.669E+02 -.180E+01 -.168E+01 0.509E+01 -.317E-05 -.291E-04 0.127E-04
-.194E+01 0.177E+03 0.164E+03 0.835E+01 -.186E+03 -.195E+03 -.658E+01 0.943E+01 0.316E+02 0.145E-03 -.796E-04 -.131E-03
-.295E+03 0.502E+02 -.143E+03 0.325E+03 -.504E+02 0.153E+03 -.311E+02 0.898E-01 -.102E+02 -.195E-04 -.326E-04 -.907E-04
0.702E+02 -.519E+02 -.223E+03 -.650E+02 0.478E+02 0.257E+03 -.503E+01 0.384E+01 -.334E+02 0.578E-04 0.202E-04 -.288E-03
-----------------------------------------------------------------------------------------------
0.323E+02 -.981E+01 0.111E+02 0.284E-13 -.995E-13 -.114E-12 -.323E+02 0.981E+01 -.111E+02 0.719E-03 -.699E-03 -.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05898 9.97934 10.41904 -0.179513 -0.133103 0.366068
6.61682 10.97584 8.97297 0.426367 -0.133301 -0.418691
7.26370 12.09263 9.39482 0.296691 0.457637 0.228163
4.83698 7.60374 11.12921 -0.132701 0.260860 -0.018259
24.54665 10.07555 9.66193 -0.210765 -0.329332 0.005653
4.01510 11.77945 10.64548 -0.020053 -0.207809 0.030449
6.83786 10.64900 7.94224 -0.118909 -0.133466 0.327396
7.98102 12.59953 8.74235 -0.139503 0.236214 -0.079629
7.16533 12.51558 10.41599 -0.016095 -0.326242 -0.464024
5.43943 6.70129 11.38333 -0.081000 0.431050 -0.318894
4.64774 8.16902 12.05844 0.047594 -0.059304 -0.014108
3.84541 7.28895 10.73972 0.367072 0.026787 -0.049602
25.33353 9.32074 9.71921 0.005376 0.160063 -0.017317
24.01342 10.20919 8.71890 0.114078 0.085285 0.059002
24.07736 10.41715 10.58474 0.090952 0.083634 -0.044982
3.04349 11.27069 10.53250 -0.000099 -0.001596 0.020689
3.87126 12.68445 11.25349 0.070240 -0.074897 0.162520
4.36811 12.09700 9.65513 -0.040125 0.039901 -0.155766
5.49680 8.44003 10.14365 -0.160912 0.004928 0.402391
7.60052 9.97531 11.03314 -0.530123 -0.096505 0.018350
4.96830 10.91466 11.27471 0.211426 -0.290804 -0.039410
-----------------------------------------------------------------------------------
total drift: 0.004916 -0.007060 -0.006767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0561495567 eV
energy without entropy= -112.0618190571 energy(sigma->0) = -112.05803939
d Force = 0.8995997E-01[ 0.389E-01, 0.141E+00] d Energy = 0.9040388E-01-0.444E-03
d Force =-0.2271459E+02[-0.217E+02,-0.237E+02] d Ewald =-0.2271956E+02 0.497E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.090404 1 .order -0.089960 -0.141031 -0.038889
(g-gl).g = 0.244E+00 g.g = 0.300E+00 gl.gl = 0.325E+00
g(Force) = 0.300E+00 g(Stress)= 0.000E+00 ortho =-0.504E-02
gamma = 0.75257
trial = 0.47665
opt step = 0.65188 (harmonic = 0.65813) maximal distance =0.09239775
next E = -112.063320 (d E = -0.09757)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.9963141E-02 (-0.8309412E+00)
number of electron 54.0000013 magnetization 1.9557094
augmentation part 2.3922087 magnetization 0.3211281
free energy = -0.112046180364E+03 energy without entropy= -0.112036214727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.4655204E-02 (-0.2031154E-01)
number of electron 54.0000014 magnetization 1.9582992
augmentation part 2.3816571 magnetization 0.1513524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4383
0.4383
free energy = -0.112041525160E+03 energy without entropy= -0.112060312920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1662299E-01 (-0.1767426E-02)
number of electron 54.0000014 magnetization 1.9613127
augmentation part 2.3861896 magnetization 0.1816663
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7427
0.7427 0.7427
free energy = -0.112058148148E+03 energy without entropy= -0.112071425295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3671674E-02 (-0.1424808E-02)
number of electron 54.0000013 magnetization 1.9584178
augmentation part 2.3990357 magnetization 0.3506794
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5827
0.8384 0.4548 0.4548
free energy = -0.112061819822E+03 energy without entropy= -0.112048344515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2657572E-02 (-0.5108460E-03)
number of electron 54.0000014 magnetization 1.9588054
augmentation part 2.3884714 magnetization 0.2198539
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
1.7911 0.7390 0.4229 0.4229
free energy = -0.112059162250E+03 energy without entropy= -0.112065105211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2501748E-02 (-0.1566849E-03)
number of electron 54.0000014 magnetization 1.9585606
augmentation part 2.3881388 magnetization 0.2243122
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
2.0567 0.8591 0.6901 0.4172 0.4172
free energy = -0.112061663998E+03 energy without entropy= -0.112066827338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7193718E-03 (-0.2392085E-04)
number of electron 54.0000014 magnetization 1.9581211
augmentation part 2.3887947 magnetization 0.2307690
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
2.1728 0.8903 0.8903 0.4154 0.4154 0.6734
free energy = -0.112062383370E+03 energy without entropy= -0.112066363788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3532797E-03 (-0.6350253E-05)
number of electron 54.0000014 magnetization 1.9578353
augmentation part 2.3887695 magnetization 0.2278443
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9402
2.2435 1.0343 1.0343 0.4164 0.4164 0.7593 0.6776
free energy = -0.112062736650E+03 energy without entropy= -0.112067146482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1900333E-03 (-0.1037068E-05)
number of electron 54.0000014 magnetization 1.9575365
augmentation part 2.3887816 magnetization 0.2276633
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
2.3201 1.1960 1.1960 0.4163 0.4163 0.8229 0.8229 0.6463
free energy = -0.112062926683E+03 energy without entropy= -0.112067317953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1356333E-03 (-0.5656596E-06)
number of electron 54.0000014 magnetization 1.9572874
augmentation part 2.3887683 magnetization 0.2272083
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0263
2.4671 1.3872 1.3872 0.4163 0.4163 0.9142 0.9142 0.7013 0.6331
free energy = -0.112063062316E+03 energy without entropy= -0.112067491166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8088045E-04 (-0.2650481E-06)
number of electron 54.0000014 magnetization 1.9570694
augmentation part 2.3887675 magnetization 0.2266150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
2.4942 1.3959 1.3959 0.4163 0.4163 0.9709 0.8846 0.8846 0.6827 0.6270
free energy = -0.112063143197E+03 energy without entropy= -0.112067635141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6045566E-04 (-0.1438845E-06)
number of electron 54.0000014 magnetization 1.9569483
augmentation part 2.3887714 magnetization 0.2264489
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0199
2.4832 1.5166 1.1658 1.1658 0.4163 0.4163 0.9149 0.9149 0.9201 0.6732
0.6320
free energy = -0.112063203652E+03 energy without entropy= -0.112067702301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2970858E-04 (-0.5356184E-07)
number of electron 54.0000014 magnetization 1.9566406
augmentation part 2.3887682 magnetization 0.2261180
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
2.5306 1.6215 1.6215 1.3445 1.3445 0.4163 0.4163 0.9049 0.9049 0.7738
0.6569 0.6262
free energy = -0.112063233361E+03 energy without entropy= -0.112067735888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6621495E-04 (-0.1267610E-06)
number of electron 54.0000014 magnetization 1.9563336
augmentation part 2.3887597 magnetization 0.2258044
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
2.5603 1.6886 1.6886 1.8443 0.4163 0.4163 1.0887 1.0887 0.8890 0.8890
0.7467 0.6544 0.6270
free energy = -0.112063299576E+03 energy without entropy= -0.112067803539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5160239E-04 (-0.1187626E-06)
number of electron 54.0000014 magnetization 1.9561011
augmentation part 2.3887648 magnetization 0.2255689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
2.8833 2.5026 1.4705 1.4705 1.3933 1.3933 0.4163 0.4163 0.8868 0.8868
0.8487 0.7203 0.6591 0.6236
free energy = -0.112063351178E+03 energy without entropy= -0.112067855206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2718635E-04 (-0.7996266E-07)
number of electron 54.0000014 magnetization 1.9559365
augmentation part 2.3887695 magnetization 0.2253839
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
4.0865 2.5002 1.4949 1.4949 1.4618 1.4618 0.4163 0.4163 0.8972 0.8972
0.8366 0.8366 0.6963 0.6271 0.6423
free energy = -0.112063378365E+03 energy without entropy= -0.112067885687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1499188E-04 (-0.4225072E-07)
number of electron 54.0000014 magnetization 1.9558209
augmentation part 2.3887683 magnetization 0.2252449
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
4.3591 2.4934 1.4854 1.4854 1.4683 1.4683 0.4163 0.4163 0.9577 0.9577
0.8775 0.8775 0.7782 0.6837 0.6200 0.6492
free energy = -0.112063393357E+03 energy without entropy= -0.112067904860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9067272E-05 (-0.1966556E-07)
number of electron 54.0000014 magnetization 1.9558209
augmentation part 2.3887683 magnetization 0.2252449
free energy = -0.112063402424E+03 energy without entropy= -0.112067913440E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.9266 2 -59.0969 3 -59.4918 4 -59.7725 5 -58.7462
6 -59.6216 7 -42.3783 8 -42.4849 9 -42.2232 10 -41.8913
11 -41.9792 12 -41.8819 13 -42.2084 14 -42.2122 15 -42.2416
16 -41.8717 17 -41.9246 18 -41.9881 19 -80.5648 20 -79.9295
21 -80.3139
E-fermi : -5.5086 XC(G=0): -0.2687 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3130 1.00000
2 -24.8150 1.00000
3 -23.3272 1.00000
4 -19.4541 1.00000
5 -16.9886 1.00000
6 -16.9881 1.00000
7 -16.7396 1.00000
8 -14.4742 1.00000
9 -12.9306 1.00000
10 -12.0669 1.00000
11 -11.6276 1.00000
12 -10.9089 1.00000
13 -10.8597 1.00000
14 -10.6408 1.00000
15 -10.5660 1.00000
16 -10.2853 1.00000
17 -10.2642 1.00000
18 -10.1409 1.00000
19 -9.4553 1.00000
20 -8.7319 1.00000
21 -8.0215 1.00000
22 -7.5886 1.00000
23 -7.4488 1.00000
24 -7.0252 1.00000
25 -6.8793 1.00000
26 -6.8062 1.00000
27 -6.2964 1.00000
28 -5.6595 0.97750
29 -2.0353 -0.00000
30 -0.5609 -0.00000
31 -0.4623 -0.00000
32 -0.2430 -0.00000
33 -0.1374 0.00000
34 0.0032 0.00000
35 0.0850 0.00000
36 0.1228 0.00000
37 0.2374 0.00000
38 0.2628 0.00000
39 0.2882 0.00000
40 0.3023 0.00000
41 0.3227 0.00000
42 0.4025 0.00000
43 0.4616 0.00000
44 0.4827 0.00000
45 0.5108 0.00000
46 0.5228 0.00000
47 0.5449 0.00000
48 0.5802 0.00000
49 0.6038 0.00000
50 0.6357 0.00000
51 0.6800 0.00000
52 0.7002 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2765 1.00000
2 -24.8023 1.00000
3 -22.2500 1.00000
4 -19.2590 1.00000
5 -16.9735 1.00000
6 -16.7364 1.00000
7 -16.0519 1.00000
8 -14.3744 1.00000
9 -12.8833 1.00000
10 -12.0196 1.00000
11 -11.5920 1.00000
12 -10.8888 1.00000
13 -10.8421 1.00000
14 -10.6278 1.00000
15 -10.5475 1.00000
16 -10.0559 1.00000
17 -10.0415 1.00000
18 -10.0209 1.00000
19 -9.1333 1.00000
20 -8.1335 1.00000
21 -7.8227 1.00000
22 -7.3816 1.00000
23 -7.1184 1.00000
24 -6.9552 1.00000
25 -6.7441 1.00000
26 -6.1061 1.00010
27 -5.3576 0.02240
28 -2.9929 -0.00000
29 -1.7422 -0.00000
30 -0.4992 -0.00000
31 -0.2686 -0.00000
32 -0.1983 -0.00000
33 -0.0976 0.00000
34 0.0396 0.00000
35 0.1263 0.00000
36 0.2040 0.00000
37 0.3037 0.00000
38 0.3330 0.00000
39 0.3774 0.00000
40 0.3902 0.00000
41 0.4078 0.00000
42 0.4991 0.00000
43 0.5219 0.00000
44 0.5644 0.00000
45 0.5828 0.00000
46 0.5921 0.00000
47 0.6147 0.00000
48 0.6629 0.00000
49 0.6909 0.00000
50 0.7121 0.00000
51 0.7526 0.00000
52 0.7829 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.653 27.427 -0.008 0.004 -0.009 -0.015 0.008 -0.018
27.427 38.281 -0.011 0.006 -0.013 -0.020 0.011 -0.025
-0.008 -0.011 4.356 0.001 0.001 8.126 0.002 0.002
0.004 0.006 0.001 4.356 -0.000 0.002 8.127 -0.001
-0.009 -0.013 0.001 -0.000 4.355 0.002 -0.001 8.125
-0.015 -0.020 8.126 0.002 0.002 15.170 0.003 0.003
0.008 0.011 0.002 8.127 -0.001 0.003 15.172 -0.001
-0.018 -0.025 0.002 -0.001 8.125 0.003 -0.001 15.167
pseudopotential strength for first ion, spin component: 2
19.657 27.432 -0.008 0.005 -0.008 -0.015 0.009 -0.016
27.432 38.288 -0.011 0.007 -0.012 -0.021 0.013 -0.022
-0.008 -0.011 4.357 0.001 0.001 8.129 0.002 0.002
0.005 0.007 0.001 4.357 -0.000 0.002 8.129 -0.000
-0.008 -0.012 0.001 -0.000 4.357 0.002 -0.000 8.129
-0.015 -0.021 8.129 0.002 0.002 15.175 0.003 0.003
0.009 0.013 0.002 8.129 -0.000 0.003 15.176 -0.001
-0.016 -0.022 0.002 -0.000 8.129 0.003 -0.001 15.175
total augmentation occupancy for first ion, spin component: 1
11.276 -5.797 -0.258 0.575 0.268 0.117 -0.269 -0.116
-5.797 3.177 0.244 -0.460 -0.104 -0.096 0.196 0.054
-0.258 0.244 5.645 0.338 0.182 -1.815 -0.195 -0.069
0.575 -0.460 0.338 4.258 -0.094 -0.193 -1.242 0.028
0.268 -0.104 0.182 -0.094 5.902 -0.069 0.028 -1.912
0.117 -0.096 -1.815 -0.193 -0.069 0.608 0.088 0.025
-0.269 0.196 -0.195 -1.242 0.028 0.088 0.380 -0.005
-0.116 0.054 -0.069 0.028 -1.912 0.025 -0.005 0.650
total augmentation occupancy for first ion, spin component: 2
-0.009 0.001 0.002 0.001 0.014 -0.001 -0.000 -0.009
0.001 -0.001 -0.001 -0.006 -0.021 0.001 0.001 0.008
0.002 -0.001 -0.009 0.002 0.006 0.000 0.001 -0.003
0.001 -0.006 0.002 -0.007 0.002 0.001 -0.002 -0.002
0.014 -0.021 0.006 0.002 -0.002 -0.003 -0.002 -0.008
-0.001 0.001 0.000 0.001 -0.003 0.001 -0.001 0.001
-0.000 0.001 0.001 -0.002 -0.002 -0.001 0.002 0.001
-0.009 0.008 -0.003 -0.002 -0.008 0.001 0.001 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 965.42457 1893.47077 831.23654 150.08080 -280.38812 -251.25365
Hartree 1612.72117 2440.35898 1553.62976 110.14212 -233.85732 -198.16143
E(xc) -214.40638 -214.18521 -214.01907 0.03092 0.19728 -0.16764
Local -3151.60339 -4897.39395 -2947.28375 -260.20083 505.17073 446.72194
n-local -88.03175 -86.86718 -91.50028 -0.24761 -5.78489 0.04555
augment 14.72489 13.93586 14.48207 -0.02101 1.74640 0.18182
Kinetic 855.74381 845.04493 848.94639 1.15854 12.51775 2.14132
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4829384 -4.6916566 -3.5641867 0.9429168 -0.3981607 -0.4920866
in kB -0.5985385 -0.6264055 -0.4758716 0.1258933 -0.0531603 -0.0657008
external PRESSURE = -0.5669385 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.186E+02 0.230E+02 0.281E+02 0.224E+02 -.202E+02 -.297E+02 -.400E+01 -.273E+01 0.211E+01 0.120E-03 -.740E-04 -.504E-04
-.472E+01 0.116E+02 0.176E+03 0.657E+00 -.149E+02 -.176E+03 0.426E+01 0.281E+01 -.981E+00 0.615E-04 -.164E-03 -.828E-04
-.115E+03 -.175E+03 0.462E+02 0.116E+03 0.177E+03 -.454E+02 -.178E+00 -.490E+00 -.231E+00 0.151E-03 -.109E-03 0.338E-04
0.844E+02 0.177E+03 -.927E+02 -.875E+02 -.181E+03 0.971E+02 0.279E+01 0.447E+01 -.434E+01 0.907E-04 -.136E-03 -.126E-03
0.775E+01 -.107E+02 0.279E+01 -.727E+01 0.113E+02 -.292E+01 -.636E+00 -.915E+00 0.765E-01 0.431E-04 0.737E-04 -.135E-04
0.174E+03 -.141E+03 0.266E+02 -.178E+03 0.145E+03 -.293E+02 0.441E+01 -.408E+01 0.280E+01 0.553E-04 -.128E-03 -.127E-03
-.168E+02 0.160E+02 0.812E+02 0.178E+02 -.178E+02 -.860E+02 -.105E+01 0.166E+01 0.517E+01 0.414E-04 -.505E-04 -.389E-04
-.535E+02 -.461E+02 0.419E+02 0.573E+02 0.490E+02 -.455E+02 -.389E+01 -.262E+01 0.337E+01 0.480E-04 -.291E-04 -.263E-04
-.188E+02 -.583E+02 -.439E+02 0.184E+02 0.601E+02 0.483E+02 0.478E+00 -.219E+01 -.504E+01 0.258E-04 -.608E-04 -.162E-04
-.247E+02 0.742E+02 -.245E+02 0.276E+02 -.782E+02 0.255E+02 -.294E+01 0.442E+01 -.129E+01 0.565E-04 -.782E-04 -.293E-04
0.259E+02 0.239E+01 -.721E+02 -.269E+02 0.345E+00 0.768E+02 0.103E+01 -.279E+01 -.474E+01 0.221E-04 -.251E-04 -.298E-04
0.684E+02 0.428E+02 0.122E+02 -.729E+02 -.444E+02 -.141E+02 0.490E+01 0.156E+01 0.181E+01 0.863E-05 -.436E-04 -.364E-04
-.313E+02 0.340E+02 -.212E+01 0.354E+02 -.377E+02 0.240E+01 -.414E+01 0.392E+01 -.291E+00 0.643E-05 0.125E-04 -.142E-05
0.271E+02 -.681E+01 0.436E+02 -.297E+02 0.761E+01 -.485E+02 0.277E+01 -.725E+00 0.495E+01 0.853E-05 0.195E-04 -.113E-04
0.245E+02 -.164E+02 -.422E+02 -.269E+02 0.184E+02 0.470E+02 0.247E+01 -.184E+01 -.489E+01 0.106E-04 0.220E-04 0.577E-05
0.820E+02 0.957E+01 0.836E+01 -.869E+02 -.121E+02 -.890E+01 0.492E+01 0.256E+01 0.540E+00 0.438E-04 -.606E-05 -.311E-04
0.306E+02 -.713E+02 -.356E+02 -.313E+02 0.759E+02 0.389E+02 0.788E+00 -.466E+01 -.308E+01 0.125E-04 -.726E-04 -.760E-04
0.148E+02 -.447E+02 0.617E+02 -.131E+02 0.464E+02 -.671E+02 -.179E+01 -.170E+01 0.512E+01 -.277E-05 -.476E-04 0.213E-04
0.111E+01 0.176E+03 0.166E+03 0.454E+01 -.185E+03 -.198E+03 -.579E+01 0.885E+01 0.318E+02 0.218E-03 -.207E-03 -.145E-03
-.294E+03 0.497E+02 -.146E+03 0.325E+03 -.497E+02 0.157E+03 -.309E+02 -.142E+00 -.108E+02 0.298E-03 -.113E-03 -.139E-03
0.699E+02 -.538E+02 -.225E+03 -.643E+02 0.500E+02 0.258E+03 -.541E+01 0.357E+01 -.335E+02 0.791E-04 -.737E-04 -.274E-03
-----------------------------------------------------------------------------------------------
0.319E+02 -.896E+01 0.115E+02 0.711E-13 0.853E-13 -.114E-12 -.319E+02 0.895E+01 -.115E+02 0.140E-02 -.129E-02 -.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05979 9.97981 10.41983 -0.239610 0.021620 0.510281
6.62337 10.96934 8.97845 0.193244 -0.489863 -0.694309
7.26087 12.08385 9.38592 0.467396 0.936796 0.622517
4.84122 7.60805 11.11930 -0.281352 0.228243 0.075525
24.54285 10.07161 9.66316 -0.156257 -0.347724 -0.054090
4.01850 11.77903 10.64753 -0.049299 -0.231322 0.121956
6.83482 10.63622 7.94747 -0.084457 -0.147604 0.337639
7.98295 12.59010 8.74306 -0.098453 0.263756 -0.188370
7.15377 12.52517 10.40428 0.008009 -0.424046 -0.566795
5.44856 6.70941 11.37070 -0.055343 0.403592 -0.331812
4.65106 8.16741 12.05236 0.054783 -0.057727 -0.010307
3.84550 7.28711 10.73882 0.432598 0.042936 -0.055205
25.33534 9.32149 9.71899 -0.021529 0.175185 -0.014686
24.01432 10.21070 8.71806 0.112612 0.079574 0.072332
24.07861 10.41861 10.58444 0.063469 0.094359 -0.000022
3.04680 11.26823 10.53911 0.018982 -0.005624 0.005676
3.87054 12.68402 11.25436 0.076587 -0.063119 0.164630
4.36904 12.09711 9.65831 -0.024263 0.041623 -0.202421
5.48446 8.45395 10.13820 -0.141008 -0.123880 0.293498
7.58965 9.97798 11.05797 -0.440317 -0.142385 0.007814
4.97579 10.91992 11.28066 0.164211 -0.254391 -0.093851
-----------------------------------------------------------------------------------
total drift: 0.000387 -0.008257 -0.012406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0634024238 eV
energy without entropy= -112.0679134396 energy(sigma->0) = -112.06490610
d Force = 0.7231353E-02[ 0.166E-03, 0.143E-01] d Energy = 0.7252867E-02-0.215E-04
d Force =-0.7855859E+01[-0.772E+01,-0.799E+01] d Ewald =-0.7856078E+01 0.219E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5223588E-01 (-0.4521590E+01)
number of electron 53.9999980 magnetization 1.9378409
augmentation part 2.4110833 magnetization 0.4414183
free energy = -0.112011157478E+03 energy without entropy= -0.111984553817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5196635E-02 (-0.1231623E+00)
number of electron 53.9999980 magnetization 1.9397321
augmentation part 2.3971359 magnetization 0.1724321
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5259
0.5259
free energy = -0.112016354113E+03 energy without entropy= -0.112039574205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9086692E-01 (-0.8249132E-02)
number of electron 53.9999979 magnetization 1.9449334
augmentation part 2.3956028 magnetization 0.1548477
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7780
0.7780 0.7780
free energy = -0.112107221032E+03 energy without entropy= -0.112125266526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1283444E-02 (-0.8536069E-02)
number of electron 53.9999979 magnetization 1.9433660
augmentation part 2.4081549 magnetization 0.2684251
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7313
0.9290 0.6325 0.6325
free energy = -0.112105937588E+03 energy without entropy= -0.112101684469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5991861E-02 (-0.1266680E-02)
number of electron 53.9999979 magnetization 1.9462545
augmentation part 2.3986381 magnetization 0.1947020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
1.7325 0.7662 0.5701 0.5701
free energy = -0.112111929449E+03 energy without entropy= -0.112120179633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.8052832E-03 (-0.5375131E-03)
number of electron 53.9999979 magnetization 1.9452683
augmentation part 2.4017740 magnetization 0.2513594
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8956
1.7801 0.7786 0.7786 0.5703 0.5703
free energy = -0.112111124165E+03 energy without entropy= -0.112109693357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4958761E-02 (-0.2564246E-03)
number of electron 53.9999979 magnetization 1.9455392
augmentation part 2.3993255 magnetization 0.2171244
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9279
1.9246 0.9307 0.9307 0.5940 0.5940 0.5935
free energy = -0.112116082926E+03 energy without entropy= -0.112120127576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1953826E-02 (-0.3727964E-04)
number of electron 53.9999979 magnetization 1.9452250
augmentation part 2.4005145 magnetization 0.2290002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
2.1195 1.2015 1.2015 0.6428 0.6428 0.6684 0.5012
free energy = -0.112118036752E+03 energy without entropy= -0.112120051692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1101329E-02 (-0.1796797E-04)
number of electron 53.9999979 magnetization 1.9453185
augmentation part 2.3996009 magnetization 0.2192988
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
2.2927 1.3350 1.3350 0.6475 0.6475 0.7284 0.6551 0.5052
free energy = -0.112119138081E+03 energy without entropy= -0.112122763531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4245151E-03 (-0.5550015E-05)
number of electron 53.9999979 magnetization 1.9452376
augmentation part 2.3999015 magnetization 0.2245596
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
2.3279 1.4361 1.4361 0.8134 0.8134 0.6099 0.6099 0.6789 0.4746
free energy = -0.112119562596E+03 energy without entropy= -0.112122297600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1143367E-03 (-0.1097778E-05)
number of electron 53.9999979 magnetization 1.9451574
augmentation part 2.3998764 magnetization 0.2234464
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
2.3575 1.6162 1.6162 0.9712 0.9712 0.6295 0.6295 0.4867 0.7492 0.6498
free energy = -0.112119676933E+03 energy without entropy= -0.112122577544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 12) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1309828E-03 (-0.7420131E-06)
number of electron 53.9999979 magnetization 1.9450096
augmentation part 2.3998699 magnetization 0.2229048
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
2.3568 1.8434 1.8434 1.0918 1.0918 0.6297 0.6297 0.7790 0.7790 0.6549
0.4823
free energy = -0.112119807916E+03 energy without entropy= -0.112122770063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2445223E-03 (-0.8944166E-06)
number of electron 53.9999979 magnetization 1.9449296
augmentation part 2.3998012 magnetization 0.2223739
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
2.4218 1.7228 1.7228 1.3713 1.3713 0.9105 0.9105 0.6267 0.6267 0.7031
0.6416 0.4833
free energy = -0.112120052438E+03 energy without entropy= -0.112123089018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9769333E-04 (-0.3020961E-06)
number of electron 53.9999979 magnetization 1.9448459
augmentation part 2.3997923 magnetization 0.2222483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
2.5137 1.7098 1.7098 1.6173 1.3840 0.9685 0.9685 0.8417 0.6276 0.6276
0.4831 0.6841 0.6359
free energy = -0.112120150132E+03 energy without entropy= -0.112123194259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6962256E-04 (-0.1558653E-06)
number of electron 53.9999979 magnetization 1.9447500
augmentation part 2.3998069 magnetization 0.2221619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
2.6235 1.9489 1.6927 1.6927 1.2357 1.2357 0.9646 0.9646 0.6275 0.6275
0.4832 0.7484 0.6854 0.6177
free energy = -0.112120219754E+03 energy without entropy= -0.112123260470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6368815E-04 (-0.1172990E-06)
number of electron 53.9999979 magnetization 1.9445966
augmentation part 2.3998201 magnetization 0.2222331
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
2.8296 2.2096 1.6991 1.6991 1.4989 0.9715 0.9715 1.0123 1.0123 0.6271
0.6271 0.8083 0.4831 0.6354 0.6354
free energy = -0.112120283442E+03 energy without entropy= -0.112123286896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6442287E-04 (-0.1815321E-06)
number of electron 53.9999979 magnetization 1.9444361
augmentation part 2.3998095 magnetization 0.2221325
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
3.6958 2.4893 1.6979 1.6979 1.6025 1.2373 1.2373 0.9449 0.9449 0.9234
0.6274 0.6274 0.4832 0.6895 0.6739 0.6209
free energy = -0.112120347865E+03 energy without entropy= -0.112123342106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3987258E-04 (-0.1587149E-06)
number of electron 53.9999979 magnetization 1.9443456
augmentation part 2.3997987 magnetization 0.2219807
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
4.4072 2.5550 1.7024 1.7024 1.5346 1.5346 1.0935 1.0935 0.9539 0.9539
0.6274 0.6274 0.4832 0.8001 0.6919 0.6593 0.6243
free energy = -0.112120387738E+03 energy without entropy= -0.112123392373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1491609E-04 (-0.5215513E-07)
number of electron 53.9999979 magnetization 1.9442346
augmentation part 2.3998020 magnetization 0.2218755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
5.5535 2.5937 1.7106 1.7106 1.8591 1.5823 1.1876 1.1876 0.9460 0.9460
1.0254 0.6274 0.6274 0.4832 0.7170 0.7170 0.6327 0.6327
free energy = -0.112120402654E+03 energy without entropy= -0.112123406262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1386947E-04 (-0.4792110E-07)
number of electron 53.9999979 magnetization 1.9441763
augmentation part 2.3998035 magnetization 0.2218061
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
6.1786 2.6285 2.1748 1.7107 1.7107 1.5677 1.1738 1.1738 0.9669 0.9669
0.9527 0.9527 0.6274 0.6274 0.4832 0.7336 0.6527 0.6527 0.6197
free energy = -0.112120416523E+03 energy without entropy= -0.112123422235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 21) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6150110E-05 (-0.1712139E-07)
number of electron 53.9999979 magnetization 1.9441763
augmentation part 2.3998035 magnetization 0.2218061
free energy = -0.112120422673E+03 energy without entropy= -0.112123426978E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8039 2 -59.0759 3 -59.4693 4 -59.7022 5 -58.7853
6 -59.6294 7 -42.5958 8 -42.5741 9 -42.4497 10 -41.8588
11 -41.9720 12 -41.8950 13 -42.2872 14 -42.2862 15 -42.2927
16 -41.9024 17 -41.8893 18 -41.9456 19 -80.5689 20 -79.8598
21 -80.3093
E-fermi : -5.5227 XC(G=0): -0.2768 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4141 1.00000
2 -24.8561 1.00000
3 -23.2970 1.00000
4 -19.3708 1.00000
5 -17.0462 1.00000
6 -17.0031 1.00000
7 -16.7428 1.00000
8 -14.6036 1.00000
9 -12.9553 1.00000
10 -12.0912 1.00000
11 -11.6558 1.00000
12 -10.9285 1.00000
13 -10.8795 1.00000
14 -10.6324 1.00000
15 -10.5757 1.00000
16 -10.3479 1.00000
17 -10.3451 1.00000
18 -10.1679 1.00000
19 -9.5043 1.00000
20 -8.6720 1.00000
21 -7.9742 1.00000
22 -7.5666 1.00000
23 -7.4165 1.00000
24 -7.0054 1.00000
25 -6.8776 1.00000
26 -6.7907 1.00000
27 -6.2719 1.00000
28 -5.6700 0.97191
29 -2.1215 -0.00000
30 -0.5602 -0.00000
31 -0.4533 -0.00000
32 -0.2205 -0.00000
33 -0.1166 0.00000
34 0.0537 0.00000
35 0.1166 0.00000
36 0.1481 0.00000
37 0.2533 0.00000
38 0.2780 0.00000
39 0.3007 0.00000
40 0.3131 0.00000
41 0.3355 0.00000
42 0.4098 0.00000
43 0.4583 0.00000
44 0.4901 0.00000
45 0.5156 0.00000
46 0.5283 0.00000
47 0.5518 0.00000
48 0.5988 0.00000
49 0.6121 0.00000
50 0.6458 0.00000
51 0.6876 0.00000
52 0.7151 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3782 1.00000
2 -24.8451 1.00000
3 -22.2358 1.00000
4 -19.1789 1.00000
5 -16.9876 1.00000
6 -16.7395 1.00000
7 -16.1070 1.00000
8 -14.5031 1.00000
9 -12.9097 1.00000
10 -12.0441 1.00000
11 -11.6221 1.00000
12 -10.9072 1.00000
13 -10.8622 1.00000
14 -10.6193 1.00000
15 -10.5623 1.00000
16 -10.1066 1.00000
17 -10.1040 1.00000
18 -10.1036 1.00000
19 -9.1587 1.00000
20 -8.1069 1.00000
21 -7.7840 1.00000
22 -7.3405 1.00000
23 -7.0650 1.00000
24 -6.9437 1.00000
25 -6.7496 1.00000
26 -6.0762 1.00032
27 -5.3753 0.02776
28 -3.0227 -0.00000
29 -1.8181 -0.00000
30 -0.4910 -0.00000
31 -0.2688 -0.00000
32 -0.1818 0.00000
33 -0.0834 0.00000
34 0.0803 0.00000
35 0.1568 0.00000
36 0.1925 0.00000
37 0.2910 0.00000
38 0.3297 0.00000
39 0.3551 0.00000
40 0.3828 0.00000
41 0.3951 0.00000
42 0.4817 0.00000
43 0.5004 0.00000
44 0.5471 0.00000
45 0.5637 0.00000
46 0.5822 0.00000
47 0.5974 0.00000
48 0.6435 0.00000
49 0.6713 0.00000
50 0.6757 0.00000
51 0.7420 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
19.643 27.413 -0.008 0.004 -0.010 -0.015 0.007 -0.018
27.413 38.262 -0.011 0.005 -0.014 -0.021 0.010 -0.026
-0.008 -0.011 4.356 0.001 0.001 8.127 0.002 0.002
0.004 0.005 0.001 4.356 -0.000 0.002 8.127 -0.000
-0.010 -0.014 0.001 -0.000 4.355 0.002 -0.000 8.125
-0.015 -0.021 8.127 0.002 0.002 15.170 0.004 0.003
0.007 0.010 0.002 8.127 -0.000 0.004 15.170 -0.001
-0.018 -0.026 0.002 -0.000 8.125 0.003 -0.001 15.168
pseudopotential strength for first ion, spin component: 2
19.647 27.419 -0.008 0.004 -0.009 -0.015 0.008 -0.016
27.419 38.269 -0.011 0.006 -0.012 -0.021 0.012 -0.023
-0.008 -0.011 4.358 0.001 0.001 8.129 0.002 0.002
0.004 0.006 0.001 4.357 -0.000 0.002 8.129 -0.000
-0.009 -0.012 0.001 -0.000 4.357 0.002 -0.000 8.129
-0.015 -0.021 8.129 0.002 0.002 15.175 0.004 0.003
0.008 0.012 0.002 8.129 -0.000 0.004 15.175 -0.000
-0.016 -0.023 0.002 -0.000 8.129 0.003 -0.000 15.175
total augmentation occupancy for first ion, spin component: 1
11.732 -6.074 -0.284 0.749 0.183 0.126 -0.339 -0.082
-6.074 3.339 0.256 -0.558 -0.051 -0.100 0.235 0.033
-0.284 0.256 5.794 0.484 0.197 -1.872 -0.249 -0.075
0.749 -0.558 0.484 4.451 -0.026 -0.247 -1.315 0.000
0.183 -0.051 0.197 -0.026 6.106 -0.075 0.000 -1.990
0.126 -0.100 -1.872 -0.247 -0.075 0.630 0.109 0.027
-0.339 0.235 -0.249 -1.315 0.000 0.109 0.408 0.006
-0.082 0.033 -0.075 0.000 -1.990 0.027 0.006 0.679
total augmentation occupancy for first ion, spin component: 2
-0.006 -0.001 0.002 0.002 0.016 -0.001 -0.001 -0.010
-0.001 0.000 -0.001 -0.007 -0.022 0.001 0.001 0.009
0.002 -0.001 -0.009 0.002 0.007 -0.000 0.001 -0.003
0.002 -0.007 0.002 -0.007 0.003 0.001 -0.002 -0.003
0.016 -0.022 0.007 0.003 0.001 -0.003 -0.003 -0.010
-0.001 0.001 -0.000 0.001 -0.003 0.001 -0.001 0.001
-0.001 0.001 0.001 -0.002 -0.003 -0.001 0.002 0.001
-0.010 0.009 -0.003 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 959.88396 1896.09968 853.21918 155.68417 -268.53322 -242.54428
Hartree 1610.47499 2444.38247 1570.46599 115.48168 -226.73750 -190.80010
E(xc) -214.75927 -214.49844 -214.34771 0.02912 0.18614 -0.16315
Local -3143.83846 -4904.69185 -2984.83919 -271.35263 486.65545 430.48168
n-local -88.27667 -87.44782 -91.86854 -0.18513 -5.44225 0.30365
augment 14.75966 14.02984 14.44814 -0.07530 1.70702 0.16762
Kinetic 857.72222 847.06130 850.21419 0.91910 12.05230 1.36534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0894369 -4.1206840 -1.7638009 0.5010047 -0.1120572 -1.1892465
in kB -0.4124855 -0.5501722 -0.2354935 0.0668915 -0.0149613 -0.1587820
external PRESSURE = -0.3993837 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.224E+02 0.319E+02 0.257E+02 -.197E+02 -.329E+02 -.381E+01 -.246E+01 0.121E+01 0.820E-04 0.365E-04 0.687E-04
-.118E+02 0.125E+02 0.173E+03 0.791E+01 -.152E+02 -.172E+03 0.405E+01 0.314E+01 -.521E+00 0.371E-04 -.637E-04 0.439E-04
-.114E+03 -.171E+03 0.484E+02 0.114E+03 0.172E+03 -.481E+02 -.297E+00 -.971E+00 -.622E+00 0.397E-04 -.473E-04 0.511E-04
0.849E+02 0.181E+03 -.932E+02 -.879E+02 -.186E+03 0.977E+02 0.273E+01 0.453E+01 -.428E+01 -.801E-05 0.233E-04 -.110E-04
0.989E+01 -.801E+01 0.231E+01 -.954E+01 0.846E+01 -.239E+01 -.478E+00 -.656E+00 0.794E-01 0.559E-04 0.385E-04 -.724E-05
0.174E+03 -.140E+03 0.269E+02 -.178E+03 0.144E+03 -.295E+02 0.448E+01 -.387E+01 0.280E+01 0.301E-04 -.659E-04 0.323E-04
-.163E+02 0.172E+02 0.822E+02 0.175E+02 -.195E+02 -.882E+02 -.966E+00 0.187E+01 0.557E+01 0.106E-04 -.102E-04 -.161E-04
-.542E+02 -.457E+02 0.426E+02 0.583E+02 0.487E+02 -.465E+02 -.403E+01 -.262E+01 0.351E+01 0.143E-04 -.739E-05 -.100E-04
-.172E+02 -.597E+02 -.434E+02 0.164E+02 0.620E+02 0.489E+02 0.709E+00 -.245E+01 -.533E+01 0.531E-05 -.238E-04 0.518E-05
-.261E+02 0.748E+02 -.237E+02 0.292E+02 -.790E+02 0.246E+02 -.306E+01 0.443E+01 -.123E+01 -.216E-05 0.834E-05 -.134E-04
0.259E+02 0.357E+01 -.730E+02 -.269E+02 -.806E+00 0.781E+02 0.101E+01 -.273E+01 -.486E+01 0.775E-05 0.615E-05 -.246E-04
0.687E+02 0.444E+02 0.118E+02 -.735E+02 -.461E+02 -.137E+02 0.498E+01 0.171E+01 0.177E+01 0.186E-05 0.572E-05 -.963E-05
-.322E+02 0.333E+02 -.205E+01 0.366E+02 -.371E+02 0.233E+01 -.429E+01 0.386E+01 -.285E+00 0.449E-04 -.101E-04 0.174E-05
0.266E+02 -.777E+01 0.439E+02 -.292E+02 0.869E+01 -.490E+02 0.272E+01 -.858E+00 0.503E+01 -.339E-05 0.202E-04 -.381E-04
0.239E+02 -.174E+02 -.422E+02 -.262E+02 0.194E+02 0.471E+02 0.239E+01 -.197E+01 -.490E+01 0.285E-05 0.286E-04 0.316E-04
0.822E+02 0.954E+01 0.789E+01 -.872E+02 -.122E+02 -.840E+01 0.496E+01 0.256E+01 0.507E+00 -.215E-04 -.609E-05 -.351E-05
0.310E+02 -.712E+02 -.354E+02 -.317E+02 0.757E+02 0.385E+02 0.811E+00 -.463E+01 -.304E+01 -.124E-04 0.491E-05 0.665E-05
0.151E+02 -.449E+02 0.616E+02 -.135E+02 0.465E+02 -.667E+02 -.173E+01 -.171E+01 0.504E+01 0.302E-06 -.773E-05 -.798E-05
0.688E+01 0.172E+03 0.172E+03 -.231E+01 -.180E+03 -.205E+03 -.461E+01 0.745E+01 0.325E+02 -.439E-04 0.145E-03 0.821E-04
-.295E+03 0.484E+02 -.153E+03 0.325E+03 -.482E+02 0.165E+03 -.309E+02 -.380E+00 -.121E+02 -.148E-03 0.102E-03 0.474E-04
0.704E+02 -.604E+02 -.227E+03 -.646E+02 0.579E+02 0.260E+03 -.608E+01 0.264E+01 -.338E+02 0.241E-03 -.884E-04 -.574E-05
-----------------------------------------------------------------------------------------------
0.314E+02 -.688E+01 0.129E+02 0.142E-13 -.128E-12 0.000E+00 -.314E+02 0.689E+01 -.129E+02 0.334E-03 0.880E-04 0.223E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05565 9.98138 10.43419 -0.098364 0.198996 0.186078
6.64267 10.94285 8.97346 0.197906 0.471803 0.630207
7.26613 12.08751 9.38157 -0.084877 -0.363693 -0.268686
4.84366 7.62325 11.09917 -0.250698 0.011380 0.280938
24.53055 10.05429 9.66455 -0.134518 -0.210956 0.005780
4.02482 11.77239 10.65509 0.079539 -0.026764 0.130250
6.82598 10.60423 7.96740 0.209102 -0.373852 -0.446703
7.98480 12.57568 8.73998 0.144489 0.476483 -0.405806
7.12835 12.53598 10.36434 -0.021735 -0.153327 0.177366
5.46746 6.73737 11.33448 0.011247 0.252140 -0.279406
4.65977 8.16242 12.03861 -0.008319 0.031851 0.168507
3.85637 7.28412 10.73547 0.205528 -0.004304 -0.149225
25.33883 9.32747 9.71816 0.050626 0.064730 -0.008994
24.01909 10.21600 8.71797 0.046234 0.066062 -0.018671
24.08295 10.42417 10.58378 0.037283 0.076805 0.021145
3.05463 11.26265 10.55391 -0.011863 -0.092774 -0.010969
3.87084 12.68150 11.26034 0.106336 -0.145605 0.118962
4.37051 12.09839 9.66039 -0.066569 -0.054466 -0.043506
5.45362 8.48178 10.13336 -0.042839 -0.155390 -0.074150
7.55468 9.98038 11.11323 -0.087839 -0.189065 0.049037
4.99644 10.92532 11.29153 -0.280668 0.119946 -0.062155
-----------------------------------------------------------------------------------
total drift: -0.009797 0.009097 -0.001329
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1204226734 eV
energy without entropy= -112.1234269778 energy(sigma->0) = -112.12142411
d Force = 0.5703122E-01[-0.321E-02, 0.117E+00] d Energy = 0.5702025E-01 0.110E-04
d Force =-0.1906717E+02[-0.185E+02,-0.196E+02] d Ewald =-0.1907095E+02 0.378E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.057020 1 .order -0.057031 -0.117276 0.003214
(g-gl).g = 0.228E+00 g.g = 0.228E+00 gl.gl = 0.300E+00
g(Force) = 0.228E+00 g(Stress)= 0.000E+00 ortho = 0.948E-03
gamma = 0.75927
trial = 0.51170
opt step = 0.49805 (harmonic = 0.49805) maximal distance =0.05378763
next E = -112.120477 (d E = -0.05707)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1741995E-04 (-0.3224024E-02)
number of electron 53.9999980 magnetization 1.9443903
augmentation part 2.3993096 magnetization 0.2179868
free energy = -0.112120399103E+03 energy without entropy= -0.112124078914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.4005106E-04 (-0.7953980E-04)
number of electron 53.9999980 magnetization 1.9441898
augmentation part 2.3999808 magnetization 0.2270102
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4647
0.4647
free energy = -0.112120359052E+03 energy without entropy= -0.112122522235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8412025E-04 (-0.6084700E-05)
number of electron 53.9999980 magnetization 1.9441301
augmentation part 2.3995646 magnetization 0.2225367
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6677
0.8134 0.5219
free energy = -0.112120443172E+03 energy without entropy= -0.112123329363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1097586E-04 (-0.2639267E-05)
number of electron 53.9999980 magnetization 1.9442866
augmentation part 2.3991797 magnetization 0.2176588
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
0.8813 0.5959 0.5959
free energy = -0.112120454148E+03 energy without entropy= -0.112124169055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1583551E-05 (-0.1711606E-05)
number of electron 53.9999980 magnetization 1.9442866
augmentation part 2.3991797 magnetization 0.2176588
free energy = -0.112120455732E+03 energy without entropy= -0.112123016619E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.8070 2 -59.0763 3 -59.4698 4 -59.7043 5 -58.7813
6 -59.6289 7 -42.5892 8 -42.5714 9 -42.4437 10 -41.8597
11 -41.9723 12 -41.8945 13 -42.2841 14 -42.2832 15 -42.2903
16 -41.9016 17 -41.8902 18 -41.9470 19 -80.5690 20 -79.8648
21 -80.3094
E-fermi : -5.5221 XC(G=0): -0.2732 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4115 1.00000
2 -24.8552 1.00000
3 -23.3004 1.00000
4 -19.3731 1.00000
5 -17.0433 1.00000
6 -17.0028 1.00000
7 -16.7427 1.00000
8 -14.5999 1.00000
9 -12.9548 1.00000
10 -12.0907 1.00000
11 -11.6550 1.00000
12 -10.9279 1.00000
13 -10.8790 1.00000
14 -10.6327 1.00000
15 -10.5756 1.00000
16 -10.3451 1.00000
17 -10.3417 1.00000
18 -10.1667 1.00000
19 -9.5044 1.00000
20 -8.6754 1.00000
21 -7.9760 1.00000
22 -7.5675 1.00000
23 -7.4187 1.00000
24 -7.0061 1.00000
25 -6.8784 1.00000
26 -6.7919 1.00000
27 -6.2733 1.00000
28 -5.6684 0.97045
29 -2.1191 -0.00000
30 -0.5498 -0.00000
31 -0.4477 -0.00000
32 -0.2170 -0.00000
33 -0.1040 0.00000
34 0.0598 0.00000
35 0.1190 0.00000
36 0.1516 0.00000
37 0.2561 0.00000
38 0.2899 0.00000
39 0.3098 0.00000
40 0.3320 0.00000
41 0.3452 0.00000
42 0.4151 0.00000
43 0.4677 0.00000
44 0.5125 0.00000
45 0.5261 0.00000
46 0.5437 0.00000
47 0.5586 0.00000
48 0.5979 0.00000
49 0.6172 0.00000
50 0.6484 0.00000
51 0.6959 0.00000
52 0.7185 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3754 1.00000
2 -24.8441 1.00000
3 -22.2377 1.00000
4 -19.1812 1.00000
5 -16.9873 1.00000
6 -16.7394 1.00000
7 -16.1036 1.00000
8 -14.4995 1.00000
9 -12.9092 1.00000
10 -12.0436 1.00000
11 -11.6213 1.00000
12 -10.9066 1.00000
13 -10.8617 1.00000
14 -10.6196 1.00000
15 -10.5620 1.00000
16 -10.1036 1.00000
17 -10.1019 1.00000
18 -10.1004 1.00000
19 -9.1589 1.00000
20 -8.1086 1.00000
21 -7.7851 1.00000
22 -7.3419 1.00000
23 -7.0672 1.00000
24 -6.9442 1.00000
25 -6.7498 1.00000
26 -6.0779 1.00030
27 -5.3756 0.02925
28 -3.0198 -0.00000
29 -1.8162 -0.00000
30 -0.4960 -0.00000
31 -0.2836 -0.00000
32 -0.1853 0.00000
33 -0.0875 0.00000
34 0.0760 0.00000
35 0.1555 0.00000
36 0.1949 0.00000
37 0.2918 0.00000
38 0.3216 0.00000
39 0.3535 0.00000
40 0.3664 0.00000
41 0.3803 0.00000
42 0.4776 0.00000
43 0.4969 0.00000
44 0.5427 0.00000
45 0.5619 0.00000
46 0.5643 0.00000
47 0.5962 0.00000
48 0.6424 0.00000
49 0.6743 0.00000
50 0.6908 0.00000
51 0.7387 0.00000
52 0.7625 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.008 0.004 -0.010 -0.015 0.007 -0.018
27.414 38.262 -0.011 0.005 -0.014 -0.021 0.010 -0.026
-0.008 -0.011 4.356 0.001 0.001 8.126 0.002 0.002
0.004 0.005 0.001 4.356 -0.000 0.002 8.127 -0.000
-0.010 -0.014 0.001 -0.000 4.355 0.002 -0.000 8.125
-0.015 -0.021 8.126 0.002 0.002 15.170 0.004 0.003
0.007 0.010 0.002 8.127 -0.000 0.004 15.170 -0.001
-0.018 -0.026 0.002 -0.000 8.125 0.003 -0.001 15.168
pseudopotential strength for first ion, spin component: 2
19.647 27.419 -0.008 0.004 -0.009 -0.015 0.008 -0.016
27.419 38.270 -0.011 0.006 -0.012 -0.021 0.012 -0.023
-0.008 -0.011 4.358 0.001 0.001 8.129 0.002 0.002
0.004 0.006 0.001 4.357 -0.000 0.002 8.129 -0.000
-0.009 -0.012 0.001 -0.000 4.357 0.002 -0.000 8.129
-0.015 -0.021 8.129 0.002 0.002 15.175 0.004 0.003
0.008 0.012 0.002 8.129 -0.000 0.004 15.175 -0.000
-0.016 -0.023 0.002 -0.000 8.129 0.003 -0.000 15.175
total augmentation occupancy for first ion, spin component: 1
11.721 -6.068 -0.284 0.744 0.185 0.125 -0.337 -0.083
-6.068 3.335 0.256 -0.556 -0.052 -0.100 0.234 0.034
-0.284 0.256 5.790 0.480 0.196 -1.871 -0.247 -0.075
0.744 -0.556 0.480 4.446 -0.028 -0.246 -1.313 0.001
0.185 -0.052 0.196 -0.028 6.101 -0.075 0.001 -1.988
0.125 -0.100 -1.871 -0.246 -0.075 0.629 0.108 0.027
-0.337 0.234 -0.247 -1.313 0.001 0.108 0.407 0.006
-0.083 0.034 -0.075 0.001 -1.988 0.027 0.006 0.679
total augmentation occupancy for first ion, spin component: 2
-0.006 -0.001 0.002 0.002 0.016 -0.001 -0.001 -0.010
-0.001 0.000 -0.001 -0.007 -0.022 0.001 0.001 0.009
0.002 -0.001 -0.009 0.002 0.007 -0.000 0.001 -0.003
0.002 -0.007 0.002 -0.007 0.003 0.001 -0.002 -0.003
0.016 -0.022 0.007 0.003 0.001 -0.003 -0.003 -0.010
-0.001 0.001 -0.000 0.001 -0.003 0.001 -0.001 0.001
-0.001 0.001 0.001 -0.002 -0.003 -0.001 0.002 0.001
-0.010 0.009 -0.003 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 960.03439 1896.03491 852.63834 155.54516 -268.85502 -242.78114
Hartree 1610.57282 2444.41480 1570.14280 115.34979 -226.96636 -190.98128
E(xc) -214.75059 -214.49085 -214.33977 0.02922 0.18659 -0.16327
Local -3144.07499 -4904.61800 -2983.96908 -271.07078 487.21258 430.89776
n-local -88.27308 -87.43647 -91.86847 -0.18363 -5.44866 0.29799
augment 14.76196 14.03136 14.45427 -0.07356 1.70679 0.16743
Kinetic 857.66959 847.01042 850.21419 0.91130 12.05007 1.38518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1157505 -4.1096702 -1.7835750 0.5074969 -0.1139929 -1.1773332
in kB -0.4159987 -0.5487017 -0.2381336 0.0677583 -0.0152197 -0.1571914
external PRESSURE = -0.4009447 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.219E+02 0.224E+02 0.318E+02 0.256E+02 -.197E+02 -.329E+02 -.381E+01 -.246E+01 0.124E+01 -.212E-01 -.257E-03 -.598E-02
-.116E+02 0.125E+02 0.173E+03 0.771E+01 -.152E+02 -.172E+03 0.406E+01 0.313E+01 -.535E+00 -.703E-02 -.364E-03 -.132E-01
-.114E+03 -.172E+03 0.484E+02 0.114E+03 0.172E+03 -.480E+02 -.295E+00 -.957E+00 -.612E+00 -.174E-03 0.116E-01 -.577E-02
0.849E+02 0.181E+03 -.931E+02 -.879E+02 -.186E+03 0.977E+02 0.273E+01 0.453E+01 -.428E+01 -.621E-02 -.393E-02 -.666E-03
0.983E+01 -.809E+01 0.233E+01 -.948E+01 0.853E+01 -.240E+01 -.479E+00 -.660E+00 0.797E-01 0.895E-03 0.144E-02 -.256E-03
0.174E+03 -.140E+03 0.269E+02 -.178E+03 0.144E+03 -.295E+02 0.448E+01 -.387E+01 0.280E+01 -.547E-02 0.946E-03 0.131E-02
-.164E+02 0.172E+02 0.822E+02 0.175E+02 -.194E+02 -.882E+02 -.968E+00 0.187E+01 0.556E+01 -.616E-03 -.633E-03 -.196E-02
-.541E+02 -.457E+02 0.426E+02 0.583E+02 0.488E+02 -.465E+02 -.402E+01 -.262E+01 0.350E+01 0.809E-03 0.153E-02 -.154E-02
-.172E+02 -.597E+02 -.434E+02 0.165E+02 0.620E+02 0.489E+02 0.703E+00 -.244E+01 -.532E+01 -.971E-03 0.311E-02 -.183E-03
-.261E+02 0.748E+02 -.237E+02 0.292E+02 -.790E+02 0.247E+02 -.306E+01 0.443E+01 -.123E+01 -.592E-03 -.112E-02 -.319E-03
0.259E+02 0.354E+01 -.730E+02 -.269E+02 -.774E+00 0.780E+02 0.101E+01 -.273E+01 -.486E+01 -.163E-02 -.546E-03 0.524E-03
0.687E+02 0.443E+02 0.118E+02 -.735E+02 -.460E+02 -.137E+02 0.498E+01 0.170E+01 0.177E+01 -.127E-02 -.545E-03 -.340E-03
-.322E+02 0.333E+02 -.205E+01 0.365E+02 -.371E+02 0.233E+01 -.429E+01 0.386E+01 -.285E+00 -.673E-02 0.600E-02 -.446E-03
0.266E+02 -.774E+01 0.439E+02 -.292E+02 0.866E+01 -.490E+02 0.272E+01 -.854E+00 0.503E+01 0.419E-02 -.129E-02 0.776E-02
0.239E+02 -.174E+02 -.422E+02 -.262E+02 0.194E+02 0.471E+02 0.239E+01 -.197E+01 -.490E+01 0.365E-02 -.299E-02 -.753E-02
0.822E+02 0.954E+01 0.790E+01 -.871E+02 -.122E+02 -.842E+01 0.496E+01 0.256E+01 0.507E+00 -.103E-02 -.756E-04 0.235E-03
0.310E+02 -.712E+02 -.354E+02 -.317E+02 0.757E+02 0.385E+02 0.810E+00 -.463E+01 -.304E+01 -.959E-03 0.314E-03 0.406E-03
0.151E+02 -.448E+02 0.616E+02 -.135E+02 0.465E+02 -.667E+02 -.173E+01 -.171E+01 0.504E+01 -.136E-02 0.397E-03 -.202E-03
0.674E+01 0.172E+03 0.172E+03 -.213E+01 -.180E+03 -.205E+03 -.464E+01 0.748E+01 0.325E+02 -.230E-01 0.175E-02 -.686E-02
-.295E+03 0.484E+02 -.153E+03 0.325E+03 -.483E+02 0.165E+03 -.309E+02 -.378E+00 -.121E+02 -.515E-02 0.513E-03 0.155E-01
0.704E+02 -.602E+02 -.227E+03 -.646E+02 0.577E+02 0.260E+03 -.606E+01 0.267E+01 -.338E+02 -.904E-02 0.625E-02 0.461E-02
-----------------------------------------------------------------------------------------------
0.315E+02 -.696E+01 0.129E+02 0.114E-12 0.284E-13 0.000E+00 -.314E+02 0.694E+01 -.129E+02 -.829E-01 0.221E-01 -.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05576 9.98134 10.43381 -0.096228 0.195657 0.197678
6.64215 10.94356 8.97359 0.199512 0.447990 0.593652
7.26599 12.08741 9.38168 -0.072479 -0.330118 -0.245902
4.84360 7.62285 11.09971 -0.251770 0.017669 0.274944
24.53088 10.05475 9.66451 -0.135240 -0.216014 0.005061
4.02465 11.77257 10.65489 0.076262 -0.032218 0.130001
6.82622 10.60509 7.96686 0.201058 -0.366899 -0.424503
7.98475 12.57607 8.74006 0.137527 0.470708 -0.399831
7.12903 12.53569 10.36540 -0.020178 -0.161411 0.156596
5.46695 6.73662 11.33545 0.009420 0.256031 -0.280753
4.65953 8.16255 12.03898 -0.006765 0.029539 0.163529
3.85608 7.28420 10.73556 0.211527 -0.002893 -0.146793
25.33874 9.32731 9.71818 0.052351 0.064836 -0.009032
24.01897 10.21586 8.71797 0.045941 0.067435 -0.020446
24.08283 10.42402 10.58379 0.036269 0.079209 0.024385
3.05442 11.26280 10.55351 -0.011130 -0.090442 -0.010597
3.87083 12.68157 11.26018 0.105435 -0.143441 0.120029
4.37047 12.09835 9.66033 -0.065590 -0.051900 -0.047661
5.45444 8.48103 10.13349 -0.045000 -0.155471 -0.063148
7.55562 9.98031 11.11176 -0.102130 -0.188096 0.046586
4.99589 10.92518 11.29124 -0.268792 0.109829 -0.063795
-----------------------------------------------------------------------------------
total drift: -0.008015 0.008426 -0.000058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1204557319 eV
energy without entropy= -112.1230166194 energy(sigma->0) = -112.12130936
d Force = 0.4186676E-04[-0.199E-05, 0.857E-04] d Energy = 0.3305853E-04 0.881E-05
d Force = 0.4951575E+00[ 0.496E+00, 0.495E+00] d Ewald = 0.4951576E+00-0.900E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1816387E-02 (-0.1562034E+01)
number of electron 53.9999983 magnetization 1.9298277
augmentation part 2.4139172 magnetization 0.3998150
free energy = -0.112122270535E+03 energy without entropy= -0.112099556242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2512861E-01 (-0.4449981E-01)
number of electron 53.9999983 magnetization 1.9325828
augmentation part 2.3964200 magnetization 0.1421557
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4432
0.4432
free energy = -0.112097141930E+03 energy without entropy= -0.112124547388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5075731E-01 (-0.4527498E-02)
number of electron 53.9999983 magnetization 1.9387818
augmentation part 2.3965380 magnetization 0.1085568
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
0.6546 0.6546
free energy = -0.112147899241E+03 energy without entropy= -0.112173195075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1443146E-02 (-0.4684569E-02)
number of electron 53.9999983 magnetization 1.9358452
augmentation part 2.4175269 magnetization 0.3402274
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5996
0.8368 0.4810 0.4810
free energy = -0.112149342387E+03 energy without entropy= -0.112134539976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1874926E-02 (-0.7668172E-03)
number of electron 53.9999983 magnetization 1.9368364
augmentation part 2.4067571 magnetization 0.2251604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
1.7238 0.7343 0.4565 0.4565
free energy = -0.112151217313E+03 energy without entropy= -0.112153142308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1376304E-02 (-0.2922757E-03)
number of electron 53.9999983 magnetization 1.9361917
augmentation part 2.4063992 magnetization 0.2412304
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8673
1.9202 0.4684 0.4684 0.7943 0.6849
free energy = -0.112152593617E+03 energy without entropy= -0.112151673101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2268582E-02 (-0.7044544E-04)
number of electron 53.9999983 magnetization 1.9355412
augmentation part 2.4060665 magnetization 0.2327972
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
2.0628 0.8997 0.8997 0.4565 0.4565 0.6626
free energy = -0.112154862199E+03 energy without entropy= -0.112155126911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1057029E-02 (-0.2387489E-04)
number of electron 53.9999983 magnetization 1.9353633
augmentation part 2.4055123 magnetization 0.2225476
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9299
2.1258 1.0000 1.0000 0.4574 0.4574 0.7745 0.6940
free energy = -0.112155919228E+03 energy without entropy= -0.112157829259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4425214E-03 (-0.3473134E-05)
number of electron 53.9999983 magnetization 1.9350349
augmentation part 2.4056285 magnetization 0.2237131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
2.2680 1.2481 1.2481 0.4573 0.4573 0.7925 0.7925 0.6520
free energy = -0.112156361749E+03 energy without entropy= -0.112158022282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 10) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3728585E-03 (-0.1623739E-05)
number of electron 53.9999983 magnetization 1.9347827
augmentation part 2.4056707 magnetization 0.2249242
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
2.3843 1.4283 1.4283 0.4571 0.4571 0.8295 0.8295 0.7015 0.6215
free energy = -0.112156734608E+03 energy without entropy= -0.112158155091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1319916E-03 (-0.6652801E-06)
number of electron 53.9999983 magnetization 1.9346969
augmentation part 2.4056464 magnetization 0.2238778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
2.3630 1.4548 1.4548 0.8651 0.8651 0.4572 0.4572 0.7067 0.7067 0.6382
free energy = -0.112156866599E+03 energy without entropy= -0.112158442945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3840288E-04 (-0.1861142E-06)
number of electron 53.9999983 magnetization 1.9345668
augmentation part 2.4056373 magnetization 0.2234817
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
2.3607 1.6150 1.6150 1.0544 1.0544 0.4571 0.4571 0.8438 0.8438 0.6700
0.6180
free energy = -0.112156905002E+03 energy without entropy= -0.112158522367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5916829E-04 (-0.1128305E-06)
number of electron 53.9999983 magnetization 1.9342113
augmentation part 2.4056302 magnetization 0.2231755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
2.4664 1.7843 1.7843 1.3515 1.3515 0.4571 0.4571 0.8584 0.8584 0.7719
0.6574 0.6257
free energy = -0.112156964170E+03 energy without entropy= -0.112158573409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 14) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1397912E-03 (-0.2052014E-06)
number of electron 53.9999983 magnetization 1.9339939
augmentation part 2.4056246 magnetization 0.2229821
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
2.5187 1.7918 1.7918 1.4719 1.4719 0.4571 0.4571 0.8720 0.8720 0.7789
0.7789 0.6695 0.6185
free energy = -0.112157103962E+03 energy without entropy= -0.112158709963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6300837E-04 (-0.7515013E-07)
number of electron 53.9999983 magnetization 1.9337532
augmentation part 2.4056104 magnetization 0.2224144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
2.5808 1.9577 1.7464 1.7464 1.2308 1.2308 0.4571 0.4571 0.8736 0.8736
0.8092 0.7438 0.6640 0.6185
free energy = -0.112157166970E+03 energy without entropy= -0.112158824807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5612246E-04 (-0.6630587E-07)
number of electron 53.9999983 magnetization 1.9335428
augmentation part 2.4056144 magnetization 0.2221546
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
2.7610 2.2467 1.7456 1.7456 1.3424 1.3424 0.4571 0.4571 0.8796 0.8796
0.7982 0.7982 0.7133 0.6231 0.6472
free energy = -0.112157223092E+03 energy without entropy= -0.112158887233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3789888E-04 (-0.4973546E-07)
number of electron 53.9999983 magnetization 1.9332384
augmentation part 2.4056173 magnetization 0.2218886
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
2.9968 2.3548 1.7239 1.7239 1.3078 1.3078 0.4571 0.4571 1.0909 1.0909
0.8862 0.8862 0.7228 0.7228 0.6245 0.6384
free energy = -0.112157260991E+03 energy without entropy= -0.112158918108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4058150E-04 (-0.6637940E-07)
number of electron 53.9999983 magnetization 1.9329739
augmentation part 2.4056183 magnetization 0.2216997
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
4.2329 2.5357 1.7364 1.7364 1.5177 1.5177 1.1461 1.1461 0.4571 0.4571
0.8869 0.8869 0.8049 0.8049 0.6772 0.6242 0.6338
free energy = -0.112157301573E+03 energy without entropy= -0.112158946665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2295664E-04 (-0.5366187E-07)
number of electron 53.9999983 magnetization 1.9328190
augmentation part 2.4056154 magnetization 0.2215033
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
4.9519 2.5579 1.7393 1.7393 1.6217 1.6217 1.1169 1.1169 0.4571 0.4571
0.8861 0.8861 0.9242 0.8020 0.8020 0.6650 0.6188 0.6403
free energy = -0.112157324529E+03 energy without entropy= -0.112158976590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9467600E-05 (-0.2013465E-07)
number of electron 53.9999983 magnetization 1.9328190
augmentation part 2.4056154 magnetization 0.2215033
free energy = -0.112157333997E+03 energy without entropy= -0.112158987992E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7550 2 -59.0286 3 -59.4083 4 -59.6484 5 -58.8349
6 -59.6298 7 -42.4166 8 -42.4595 9 -42.4303 10 -41.8635
11 -42.0196 12 -41.9637 13 -42.3599 14 -42.3499 15 -42.3289
16 -41.8756 17 -41.8782 18 -41.8846 19 -80.5303 20 -79.8501
21 -80.3454
E-fermi : -5.5513 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 -25.4421 1.00000
2 -24.9230 1.00000
3 -23.3162 1.00000
4 -19.3833 1.00000
5 -17.0982 1.00000
6 -17.0077 1.00000
7 -16.7394 1.00000
8 -14.5065 1.00000
9 -12.9390 1.00000
10 -12.0625 1.00000
11 -11.6719 1.00000
12 -10.9625 1.00000
13 -10.8938 1.00000
14 -10.6602 1.00000
15 -10.5841 1.00000
16 -10.4172 1.00000
17 -10.3968 1.00000
18 -10.1535 1.00000
19 -9.4739 1.00000
20 -8.6683 1.00000
21 -7.9351 1.00000
22 -7.5622 1.00000
23 -7.3873 1.00000
24 -6.9981 1.00000
25 -6.8768 1.00000
26 -6.8050 1.00000
27 -6.2590 1.00000
28 -5.6950 0.96605
29 -2.0053 -0.00000
30 -0.5707 -0.00000
31 -0.4513 -0.00000
32 -0.1995 0.00000
33 -0.1037 0.00000
34 0.0690 0.00000
35 0.1171 0.00000
36 0.1563 0.00000
37 0.2523 0.00000
38 0.2639 0.00000
39 0.2865 0.00000
40 0.3056 0.00000
41 0.3291 0.00000
42 0.4048 0.00000
43 0.4604 0.00000
44 0.4868 0.00000
45 0.5130 0.00000
46 0.5234 0.00000
47 0.5474 0.00000
48 0.5961 0.00000
49 0.6082 0.00000
50 0.6357 0.00000
51 0.6839 0.00000
52 0.7068 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4071 1.00000
2 -24.9102 1.00000
3 -22.2564 1.00000
4 -19.1971 1.00000
5 -16.9919 1.00000
6 -16.7357 1.00000
7 -16.1583 1.00000
8 -14.4085 1.00000
9 -12.8948 1.00000
10 -12.0175 1.00000
11 -11.6350 1.00000
12 -10.9409 1.00000
13 -10.8773 1.00000
14 -10.6465 1.00000
15 -10.5716 1.00000
16 -10.1779 1.00000
17 -10.1576 1.00000
18 -10.0850 1.00000
19 -9.1176 1.00000
20 -8.0838 1.00000
21 -7.7772 1.00000
22 -7.3442 1.00000
23 -7.0314 1.00000
24 -6.9256 1.00000
25 -6.7514 1.00000
26 -6.0650 1.00085
27 -5.4072 0.03310
28 -3.0622 -0.00000
29 -1.7163 -0.00000
30 -0.4801 -0.00000
31 -0.2792 -0.00000
32 -0.1584 0.00000
33 -0.0683 0.00000
34 0.1060 0.00000
35 0.1865 0.00000
36 0.2209 0.00000
37 0.3179 0.00000
38 0.3437 0.00000
39 0.3809 0.00000
40 0.3937 0.00000
41 0.4039 0.00000
42 0.5028 0.00000
43 0.5244 0.00000
44 0.5693 0.00000
45 0.5898 0.00000
46 0.5933 0.00000
47 0.6237 0.00000
48 0.6715 0.00000
49 0.7036 0.00000
50 0.7092 0.00000
51 0.7665 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
19.640 27.409 -0.008 0.004 -0.010 -0.014 0.007 -0.019
27.409 38.255 -0.011 0.005 -0.014 -0.020 0.010 -0.026
-0.008 -0.011 4.356 0.001 0.001 8.127 0.002 0.001
0.004 0.005 0.001 4.356 -0.000 0.002 8.127 -0.000
-0.010 -0.014 0.001 -0.000 4.356 0.001 -0.000 8.126
-0.014 -0.020 8.127 0.002 0.001 15.170 0.004 0.002
0.007 0.010 0.002 8.127 -0.000 0.004 15.171 -0.001
-0.019 -0.026 0.001 -0.000 8.126 0.002 -0.001 15.170
pseudopotential strength for first ion, spin component: 2
19.644 27.414 -0.008 0.005 -0.009 -0.015 0.008 -0.017
27.414 38.263 -0.011 0.006 -0.012 -0.020 0.012 -0.023
-0.008 -0.011 4.358 0.001 0.001 8.129 0.002 0.001
0.005 0.006 0.001 4.357 -0.000 0.002 8.129 -0.000
-0.009 -0.012 0.001 -0.000 4.358 0.001 -0.000 8.130
-0.015 -0.020 8.129 0.002 0.001 15.176 0.004 0.002
0.008 0.012 0.002 8.129 -0.000 0.004 15.175 -0.000
-0.017 -0.023 0.001 -0.000 8.130 0.002 -0.000 15.177
total augmentation occupancy for first ion, spin component: 1
11.916 -6.187 -0.193 0.867 0.182 0.089 -0.385 -0.082
-6.187 3.407 0.199 -0.629 -0.048 -0.078 0.262 0.033
-0.193 0.199 5.798 0.540 0.144 -1.873 -0.270 -0.054
0.867 -0.629 0.540 4.542 -0.001 -0.269 -1.349 -0.011
0.182 -0.048 0.144 -0.001 6.227 -0.054 -0.011 -2.036
0.089 -0.078 -1.873 -0.269 -0.054 0.630 0.117 0.019
-0.385 0.262 -0.270 -1.349 -0.011 0.117 0.421 0.011
-0.082 0.033 -0.054 -0.011 -2.036 0.019 0.011 0.697
total augmentation occupancy for first ion, spin component: 2
-0.003 -0.003 0.002 0.002 0.017 -0.001 -0.001 -0.010
-0.003 0.002 -0.001 -0.007 -0.023 0.001 0.001 0.009
0.002 -0.001 -0.009 0.002 0.007 -0.000 0.001 -0.003
0.002 -0.007 0.002 -0.005 0.004 0.001 -0.003 -0.003
0.017 -0.023 0.007 0.004 0.003 -0.003 -0.003 -0.010
-0.001 0.001 -0.000 0.001 -0.003 0.001 -0.001 0.001
-0.001 0.001 0.001 -0.003 -0.003 -0.001 0.002 0.001
-0.010 0.009 -0.003 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 960.13538 1899.21161 861.01497 156.12521 -263.38618 -237.05167
Hartree 1610.59767 2446.63383 1579.13527 117.20650 -223.98314 -188.16777
E(xc) -214.93877 -214.65126 -214.51125 0.02849 0.18738 -0.15679
Local -3144.05054 -4909.54651 -3001.71239 -273.38389 479.17662 422.94288
n-local -88.29137 -87.74766 -91.82469 -0.16672 -5.29873 0.25791
augment 14.74883 14.04886 14.42470 -0.09555 1.69142 0.16882
Kinetic 858.89044 848.21488 850.72142 0.65939 11.66334 1.28112
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9642155 -2.8921051 -1.8078264 0.3734273 0.0507153 -0.7255072
in kB -0.2622518 -0.3861388 -0.2413715 0.0498581 0.0067712 -0.0968659
external PRESSURE = -0.2965874 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.229E+02 0.233E+02 0.333E+02 0.267E+02 -.205E+02 -.341E+02 -.391E+01 -.276E+01 0.722E+00 0.901E-04 0.127E-04 0.169E-04
-.147E+02 0.158E+02 0.173E+03 0.108E+02 -.189E+02 -.173E+03 0.383E+01 0.276E+01 -.826E+00 0.778E-04 -.498E-04 0.218E-05
-.116E+03 -.173E+03 0.502E+02 0.116E+03 0.174E+03 -.499E+02 -.187E+00 -.748E+00 -.604E+00 0.635E-04 -.712E-04 0.708E-05
0.855E+02 0.182E+03 -.943E+02 -.883E+02 -.187E+03 0.988E+02 0.282E+01 0.451E+01 -.432E+01 -.832E-05 -.147E-04 -.167E-04
0.117E+02 -.577E+01 0.188E+01 -.115E+02 0.611E+01 -.189E+01 -.364E+00 -.430E+00 0.993E-01 0.582E-04 0.628E-04 -.173E-04
0.175E+03 -.141E+03 0.279E+02 -.180E+03 0.145E+03 -.308E+02 0.449E+01 -.385E+01 0.274E+01 -.337E-04 -.334E-04 0.140E-04
-.157E+02 0.179E+02 0.813E+02 0.167E+02 -.200E+02 -.865E+02 -.818E+00 0.189E+01 0.532E+01 0.168E-04 -.108E-04 0.628E-05
-.537E+02 -.455E+02 0.424E+02 0.576E+02 0.485E+02 -.460E+02 -.392E+01 -.259E+01 0.341E+01 0.940E-05 -.233E-04 0.518E-05
-.165E+02 -.604E+02 -.428E+02 0.157E+02 0.628E+02 0.484E+02 0.812E+00 -.251E+01 -.533E+01 0.123E-04 -.195E-04 0.605E-05
-.274E+02 0.753E+02 -.228E+02 0.307E+02 -.797E+02 0.237E+02 -.322E+01 0.445E+01 -.112E+01 0.112E-04 -.120E-04 -.481E-06
0.256E+02 0.404E+01 -.737E+02 -.266E+02 -.119E+01 0.790E+02 0.970E+00 -.273E+01 -.497E+01 -.299E-06 -.182E-05 0.311E-05
0.689E+02 0.455E+02 0.121E+02 -.741E+02 -.474E+02 -.141E+02 0.508E+01 0.183E+01 0.186E+01 -.114E-04 -.115E-05 -.744E-05
-.329E+02 0.327E+02 -.200E+01 0.374E+02 -.365E+02 0.228E+01 -.441E+01 0.380E+01 -.281E+00 0.261E-04 0.140E-04 -.306E-05
0.261E+02 -.857E+01 0.441E+02 -.288E+02 0.959E+01 -.493E+02 0.267E+01 -.970E+00 0.508E+01 0.144E-04 0.246E-04 -.170E-04
0.233E+02 -.182E+02 -.421E+02 -.256E+02 0.203E+02 0.469E+02 0.231E+01 -.207E+01 -.488E+01 0.155E-04 0.276E-04 0.743E-05
0.823E+02 0.948E+01 0.782E+01 -.872E+02 -.121E+02 -.833E+01 0.494E+01 0.255E+01 0.504E+00 -.309E-04 -.401E-05 -.732E-07
0.312E+02 -.714E+02 -.354E+02 -.320E+02 0.759E+02 0.385E+02 0.825E+00 -.463E+01 -.304E+01 -.191E-04 -.196E-05 0.688E-05
0.155E+02 -.449E+02 0.616E+02 -.140E+02 0.464E+02 -.664E+02 -.166E+01 -.170E+01 0.497E+01 -.627E-05 -.119E-04 0.181E-05
0.958E+01 0.170E+03 0.176E+03 -.538E+01 -.177E+03 -.209E+03 -.416E+01 0.707E+01 0.330E+02 -.661E-04 0.935E-04 -.587E-04
-.294E+03 0.487E+02 -.156E+03 0.325E+03 -.486E+02 0.169E+03 -.309E+02 -.334E+00 -.127E+02 0.308E-04 0.176E-04 0.120E-03
0.700E+02 -.625E+02 -.228E+03 -.639E+02 0.602E+02 0.262E+03 -.646E+01 0.240E+01 -.340E+02 0.107E-03 0.152E-04 -.281E-04
-----------------------------------------------------------------------------------------------
0.312E+02 -.593E+01 0.144E+02 0.000E+00 0.000E+00 0.000E+00 -.313E+02 0.595E+01 -.144E+02 0.357E-03 0.124E-04 0.484E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05106 9.98703 10.44677 -0.096767 0.006099 -0.066326
6.65795 10.93959 8.98535 -0.081322 -0.266114 -0.079001
7.26719 12.08137 9.37318 0.378018 0.266848 -0.316579
4.83879 7.63187 11.09509 0.030368 -0.008147 0.168617
24.52061 10.03966 9.66542 -0.154383 -0.082403 0.088014
4.03009 11.76803 10.66236 -0.060805 0.116439 -0.078049
6.82616 10.57800 7.96770 0.174571 -0.201608 0.057142
7.98918 12.57948 8.72851 -0.062979 0.337836 -0.254303
7.11417 12.53784 10.34667 0.025545 -0.089744 0.290779
5.47786 6.75871 11.30809 0.065251 0.076343 -0.161147
4.66429 8.16046 12.03523 -0.078271 0.109753 0.328467
3.86742 7.28243 10.73006 -0.112559 -0.082856 -0.195334
25.34200 9.33229 9.71748 0.106590 -0.014962 -0.006424
24.02279 10.22051 8.71742 0.008998 0.053975 -0.070310
24.08617 10.42911 10.58402 0.041604 0.042342 -0.012624
3.05857 11.25743 10.56162 0.021224 -0.083077 -0.004324
3.87359 12.67662 11.26651 0.092907 -0.112732 0.117221
4.36969 12.09780 9.66033 -0.098440 -0.106234 0.108846
5.43591 8.49294 10.12921 0.032787 0.081232 -0.167056
7.53335 9.97705 11.14413 0.122120 -0.218192 0.149543
5.00096 10.93092 11.29581 -0.354455 0.175203 0.102846
-----------------------------------------------------------------------------------
total drift: -0.018090 0.011419 0.005445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1573339970 eV
energy without entropy= -112.1589879916 energy(sigma->0) = -112.15788533
d Force = 0.3694484E-01[ 0.154E-01, 0.585E-01] d Energy = 0.3687827E-01 0.666E-04
d Force =-0.1165376E+02[-0.114E+02,-0.119E+02] d Ewald =-0.1165441E+02 0.650E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.036878 1 .order -0.036945 -0.058478 -0.015412
(g-gl).g = 0.130E+00 g.g = 0.115E+00 gl.gl = 0.228E+00
g(Force) = 0.115E+00 g(Stress)= 0.000E+00 ortho = 0.146E-03
gamma = 0.56808
trial = 0.50897
opt step = 0.69112 (harmonic = 0.69112) maximal distance =0.04395379
next E = -112.160158 (d E = -0.03970)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1650661E-02 (-0.2001000E+00)
number of electron 53.9999999 magnetization 1.9285011
augmentation part 2.4099887 magnetization 0.2729168
free energy = -0.112155673869E+03 energy without entropy= -0.112149001926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.4093052E-02 (-0.5300057E-02)
number of electron 54.0000000 magnetization 1.9303228
augmentation part 2.4023610 magnetization 0.1613761
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3887
0.3887
free energy = -0.112151580817E+03 energy without entropy= -0.112164158529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6151317E-02 (-0.5638975E-03)
number of electron 54.0000000 magnetization 1.9317887
augmentation part 2.4057302 magnetization 0.1945339
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6661
0.6661 0.6661
free energy = -0.112157732134E+03 energy without entropy= -0.112163917115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1765027E-02 (-0.4449292E-03)
number of electron 53.9999999 magnetization 1.9300712
augmentation part 2.4133976 magnetization 0.2933252
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5793
0.8426 0.4477 0.4477
free energy = -0.112159497161E+03 energy without entropy= -0.112150222751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1134781E-02 (-0.1662693E-03)
number of electron 54.0000000 magnetization 1.9302607
augmentation part 2.4071220 magnetization 0.2138761
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8463
1.8471 0.7188 0.4096 0.4096
free energy = -0.112158362381E+03 energy without entropy= -0.112161166466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1118294E-02 (-0.4146825E-04)
number of electron 54.0000000 magnetization 1.9300581
augmentation part 2.4075354 magnetization 0.2222360
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
2.0314 0.8957 0.6846 0.4069 0.4069
free energy = -0.112159480675E+03 energy without entropy= -0.112160814846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2354217E-03 (-0.5665180E-05)
number of electron 54.0000000 magnetization 1.9298345
augmentation part 2.4076964 magnetization 0.2230627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9065
2.0976 0.4065 0.4065 0.9375 0.9375 0.6533
free energy = -0.112159716096E+03 energy without entropy= -0.112160878949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1218435E-03 (-0.1559935E-05)
number of electron 54.0000000 magnetization 1.9297195
augmentation part 2.4076989 magnetization 0.2219881
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9451
2.1929 1.0997 1.0997 0.4066 0.4066 0.7411 0.6689
free energy = -0.112159837940E+03 energy without entropy= -0.112161166667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6221358E-04 (-0.3824890E-06)
number of electron 54.0000000 magnetization 1.9295509
augmentation part 2.4077373 magnetization 0.2223045
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
2.2778 1.2997 1.2997 0.4066 0.4066 0.6395 0.8422 0.7902
free energy = -0.112159900153E+03 energy without entropy= -0.112161149158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6466979E-04 (-0.2159526E-06)
number of electron 54.0000000 magnetization 1.9293802
augmentation part 2.4077340 magnetization 0.2223483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0398
2.3827 1.4852 1.4852 0.4066 0.4066 0.9364 0.9364 0.6937 0.6257
free energy = -0.112159964823E+03 energy without entropy= -0.112161176450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4096617E-04 (-0.9831702E-07)
number of electron 54.0000000 magnetization 1.9293160
augmentation part 2.4077255 magnetization 0.2219159
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
2.4020 1.4734 1.4734 0.4066 0.4066 0.9467 0.9467 0.8233 0.6951 0.6225
free energy = -0.112160005789E+03 energy without entropy= -0.112161277265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1209124E-04 (-0.3955721E-07)
number of electron 54.0000000 magnetization 1.9292696
augmentation part 2.4077281 magnetization 0.2217909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
2.4244 1.4672 1.4672 0.4066 0.4066 1.0942 1.0942 0.9360 0.9360 0.6643
0.6252
free energy = -0.112160017881E+03 energy without entropy= -0.112161301803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8604981E-05 (-0.1291920E-07)
number of electron 54.0000000 magnetization 1.9292696
augmentation part 2.4077281 magnetization 0.2217909
free energy = -0.112160026486E+03 energy without entropy= -0.112161305855E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7378 2 -59.0130 3 -59.3873 4 -59.6293 5 -58.8525
6 -59.6307 7 -42.3568 8 -42.4209 9 -42.4260 10 -41.8640
11 -42.0370 12 -41.9895 13 -42.3847 14 -42.3714 15 -42.3403
16 -41.8668 17 -41.8744 18 -41.8630 19 -80.5172 20 -79.8472
21 -80.3592
E-fermi : -5.5623 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 -25.4559 1.00000
2 -24.9458 1.00000
3 -23.3235 1.00000
4 -19.3880 1.00000
5 -17.1159 1.00000
6 -17.0095 1.00000
7 -16.7387 1.00000
8 -14.4736 1.00000
9 -12.9347 1.00000
10 -12.0534 1.00000
11 -11.6776 1.00000
12 -10.9755 1.00000
13 -10.8990 1.00000
14 -10.6703 1.00000
15 -10.5874 1.00000
16 -10.4415 1.00000
17 -10.4125 1.00000
18 -10.1490 1.00000
19 -9.4642 1.00000
20 -8.6672 1.00000
21 -7.9225 1.00000
22 -7.5614 1.00000
23 -7.3758 1.00000
24 -6.9967 1.00000
25 -6.8761 1.00000
26 -6.8098 1.00000
27 -6.2544 1.00001
28 -5.7047 0.96397
29 -1.9657 -0.00000
30 -0.5767 -0.00000
31 -0.4494 -0.00000
32 -0.1891 0.00000
33 -0.1031 0.00000
34 0.0765 0.00000
35 0.1228 0.00000
36 0.1703 0.00000
37 0.2586 0.00000
38 0.2680 0.00000
39 0.3005 0.00000
40 0.3089 0.00000
41 0.3293 0.00000
42 0.4055 0.00000
43 0.4695 0.00000
44 0.4898 0.00000
45 0.5196 0.00000
46 0.5255 0.00000
47 0.5442 0.00000
48 0.5927 0.00000
49 0.6106 0.00000
50 0.6376 0.00000
51 0.6957 0.00000
52 0.7233 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4214 1.00000
2 -24.9322 1.00000
3 -22.2642 1.00000
4 -19.2040 1.00000
5 -16.9936 1.00000
6 -16.7349 1.00000
7 -16.1760 1.00000
8 -14.3764 1.00000
9 -12.8909 1.00000
10 -12.0093 1.00000
11 -11.6395 1.00000
12 -10.9539 1.00000
13 -10.8827 1.00000
14 -10.6566 1.00000
15 -10.5751 1.00000
16 -10.2027 1.00000
17 -10.1740 1.00000
18 -10.0790 1.00000
19 -9.1040 1.00000
20 -8.0765 1.00000
21 -7.7748 1.00000
22 -7.3456 1.00000
23 -7.0189 1.00000
24 -6.9191 1.00000
25 -6.7523 1.00000
26 -6.0613 1.00119
27 -5.4192 0.03484
28 -3.0770 -0.00000
29 -1.6817 -0.00000
30 -0.4730 -0.00000
31 -0.2907 -0.00000
32 -0.1428 0.00000
33 -0.0498 0.00000
34 0.1188 0.00000
35 0.1929 0.00000
36 0.2191 0.00000
37 0.3200 0.00000
38 0.3406 0.00000
39 0.3632 0.00000
40 0.3970 0.00000
41 0.4112 0.00000
42 0.5025 0.00000
43 0.5286 0.00000
44 0.5864 0.00000
45 0.5879 0.00000
46 0.6025 0.00000
47 0.6310 0.00000
48 0.6759 0.00000
49 0.6932 0.00000
50 0.7122 0.00000
51 0.7587 0.00000
52 0.7795 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.639 27.407 -0.008 0.004 -0.010 -0.014 0.007 -0.019
27.407 38.253 -0.010 0.005 -0.014 -0.020 0.010 -0.027
-0.008 -0.010 4.356 0.001 0.001 8.127 0.002 0.001
0.004 0.005 0.001 4.356 -0.000 0.002 8.127 -0.000
-0.010 -0.014 0.001 -0.000 4.356 0.001 -0.000 8.127
-0.014 -0.020 8.127 0.002 0.001 15.171 0.004 0.002
0.007 0.010 0.002 8.127 -0.000 0.004 15.171 -0.001
-0.019 -0.027 0.001 -0.000 8.127 0.002 -0.001 15.171
pseudopotential strength for first ion, spin component: 2
19.643 27.412 -0.008 0.005 -0.009 -0.014 0.009 -0.017
27.412 38.260 -0.011 0.006 -0.013 -0.020 0.012 -0.024
-0.008 -0.011 4.358 0.001 0.001 8.130 0.002 0.001
0.005 0.006 0.001 4.358 -0.000 0.002 8.129 -0.000
-0.009 -0.013 0.001 -0.000 4.358 0.001 -0.000 8.130
-0.014 -0.020 8.130 0.002 0.001 15.176 0.004 0.002
0.009 0.012 0.002 8.129 -0.000 0.004 15.175 -0.000
-0.017 -0.024 0.001 -0.000 8.130 0.002 -0.000 15.177
total augmentation occupancy for first ion, spin component: 1
11.985 -6.229 -0.159 0.912 0.179 0.075 -0.403 -0.081
-6.229 3.432 0.179 -0.656 -0.046 -0.070 0.273 0.032
-0.159 0.179 5.801 0.562 0.123 -1.874 -0.278 -0.046
0.912 -0.656 0.562 4.576 0.009 -0.277 -1.363 -0.015
0.179 -0.046 0.123 0.009 6.271 -0.046 -0.015 -2.053
0.075 -0.070 -1.874 -0.277 -0.046 0.630 0.120 0.016
-0.403 0.273 -0.278 -1.363 -0.015 0.120 0.426 0.012
-0.081 0.032 -0.046 -0.015 -2.053 0.016 0.012 0.703
total augmentation occupancy for first ion, spin component: 2
-0.002 -0.004 0.003 0.002 0.018 -0.001 -0.001 -0.011
-0.004 0.002 -0.001 -0.007 -0.024 0.001 0.001 0.009
0.003 -0.001 -0.009 0.002 0.007 -0.000 0.001 -0.003
0.002 -0.007 0.002 -0.005 0.004 0.001 -0.003 -0.003
0.018 -0.024 0.007 0.004 0.004 -0.003 -0.003 -0.011
-0.001 0.001 -0.000 0.001 -0.003 0.001 -0.001 0.001
-0.001 0.001 0.001 -0.003 -0.003 -0.001 0.002 0.001
-0.011 0.009 -0.003 -0.003 -0.011 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 960.13541 1900.31909 863.97493 156.28358 -261.46103 -235.00983
Hartree 1610.58275 2447.41668 1582.37144 117.83321 -222.91856 -187.14127
E(xc) -215.00360 -214.70620 -214.57044 0.02834 0.18753 -0.15444
Local -3143.97351 -4911.25152 -3008.04648 -274.11312 476.33351 420.06999
n-local -88.29432 -87.84509 -91.80061 -0.15617 -5.24655 0.24066
augment 14.74429 14.05667 14.41711 -0.10330 1.68606 0.16928
Kinetic 859.31343 848.63356 850.90734 0.55608 11.52591 1.24914
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5514067 -2.4326627 -1.8025534 0.3286195 0.1068719 -0.5764625
in kB -0.2071357 -0.3247964 -0.2406675 0.0438756 0.0142690 -0.0769663
external PRESSURE = -0.2575332 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.233E+02 0.237E+02 0.339E+02 0.272E+02 -.209E+02 -.346E+02 -.394E+01 -.287E+01 0.533E+00 0.299E-03 -.271E-03 0.257E-03
-.158E+02 0.171E+02 0.173E+03 0.119E+02 -.202E+02 -.173E+03 0.375E+01 0.263E+01 -.927E+00 0.430E-03 -.520E-03 0.691E-03
-.116E+03 -.173E+03 0.509E+02 0.117E+03 0.174E+03 -.506E+02 -.148E+00 -.671E+00 -.598E+00 -.491E-04 -.655E-03 0.221E-03
0.857E+02 0.182E+03 -.947E+02 -.884E+02 -.187E+03 0.992E+02 0.285E+01 0.450E+01 -.434E+01 0.149E-03 -.943E-04 0.525E-04
0.124E+02 -.493E+01 0.172E+01 -.123E+02 0.524E+01 -.171E+01 -.324E+00 -.349E+00 0.105E+00 0.736E-03 0.913E-03 -.159E-03
0.176E+03 -.141E+03 0.283E+02 -.181E+03 0.145E+03 -.312E+02 0.450E+01 -.383E+01 0.271E+01 -.135E-03 -.240E-03 0.600E-03
-.155E+02 0.182E+02 0.810E+02 0.164E+02 -.202E+02 -.860E+02 -.766E+00 0.189E+01 0.523E+01 0.116E-03 -.149E-03 0.178E-03
-.536E+02 -.455E+02 0.423E+02 0.573E+02 0.484E+02 -.459E+02 -.389E+01 -.258E+01 0.337E+01 0.230E-04 -.133E-03 0.862E-04
-.163E+02 -.606E+02 -.426E+02 0.155E+02 0.631E+02 0.482E+02 0.852E+00 -.254E+01 -.532E+01 -.448E-04 -.121E-03 -.617E-05
-.278E+02 0.755E+02 -.224E+02 0.312E+02 -.800E+02 0.234E+02 -.328E+01 0.445E+01 -.108E+01 0.981E-04 -.169E-04 -.813E-04
0.254E+02 0.422E+01 -.739E+02 -.265E+02 -.135E+01 0.793E+02 0.956E+00 -.273E+01 -.502E+01 -.167E-04 0.839E-04 0.400E-04
0.690E+02 0.459E+02 0.122E+02 -.744E+02 -.479E+02 -.143E+02 0.512E+01 0.188E+01 0.189E+01 -.286E-04 -.249E-04 -.352E-05
-.332E+02 0.324E+02 -.198E+01 0.378E+02 -.362E+02 0.226E+01 -.446E+01 0.378E+01 -.279E+00 0.164E-03 0.213E-03 -.320E-04
0.259E+02 -.887E+01 0.442E+02 -.286E+02 0.993E+01 -.494E+02 0.265E+01 -.101E+01 0.510E+01 0.170E-03 0.220E-03 -.439E-04
0.231E+02 -.184E+02 -.420E+02 -.253E+02 0.206E+02 0.469E+02 0.228E+01 -.211E+01 -.488E+01 0.171E-03 0.223E-03 -.232E-04
0.823E+02 0.946E+01 0.779E+01 -.872E+02 -.121E+02 -.830E+01 0.493E+01 0.254E+01 0.503E+00 -.674E-04 -.193E-04 0.155E-03
0.313E+02 -.714E+02 -.354E+02 -.321E+02 0.760E+02 0.385E+02 0.830E+00 -.464E+01 -.304E+01 -.755E-04 -.867E-04 0.932E-04
0.157E+02 -.449E+02 0.616E+02 -.142E+02 0.464E+02 -.664E+02 -.163E+01 -.169E+01 0.494E+01 -.247E-04 -.392E-04 0.152E-03
0.106E+02 0.169E+03 0.177E+03 -.655E+01 -.176E+03 -.210E+03 -.399E+01 0.693E+01 0.331E+02 0.473E-03 -.485E-04 0.267E-03
-.294E+03 0.489E+02 -.158E+03 0.325E+03 -.488E+02 0.171E+03 -.309E+02 -.318E+00 -.129E+02 0.256E-03 -.116E-02 -.405E-03
0.699E+02 -.633E+02 -.228E+03 -.636E+02 0.611E+02 0.262E+03 -.660E+01 0.231E+01 -.340E+02 -.147E-03 -.316E-03 0.429E-03
-----------------------------------------------------------------------------------------------
0.312E+02 -.557E+01 0.149E+02 0.185E-12 0.568E-13 -.568E-13 -.312E+02 0.558E+01 -.149E+02 0.249E-02 -.225E-02 0.247E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04937 9.98906 10.45141 -0.095201 -0.064467 -0.159862
6.66361 10.93817 8.98956 -0.188474 -0.530884 -0.313188
7.26761 12.07921 9.37014 0.540263 0.489160 -0.336128
4.83708 7.63510 11.09343 0.135345 -0.020364 0.134220
24.51694 10.03426 9.66575 -0.163482 -0.037778 0.116602
4.03204 11.76640 10.66503 -0.111677 0.172499 -0.152156
6.82614 10.56831 7.96800 0.169659 -0.141509 0.222602
7.99076 12.58070 8.72437 -0.132744 0.290603 -0.204690
7.10886 12.53860 10.33997 0.041896 -0.063997 0.336599
5.48176 6.76661 11.29830 0.084230 0.015176 -0.119995
4.66599 8.15971 12.03389 -0.103206 0.137915 0.388333
3.87148 7.28180 10.72810 -0.230860 -0.114524 -0.214135
25.34316 9.33407 9.71724 0.125848 -0.041759 -0.005686
24.02416 10.22217 8.71723 -0.003022 0.049581 -0.086860
24.08737 10.43093 10.58410 0.044100 0.028312 -0.027283
3.06005 11.25551 10.56452 0.032896 -0.080556 -0.002168
3.87457 12.67485 11.26878 0.088226 -0.101806 0.116030
4.36942 12.09760 9.66034 -0.109419 -0.125524 0.163907
5.42928 8.49720 10.12767 0.061294 0.168088 -0.203702
7.52538 9.97588 11.15571 0.200338 -0.228578 0.182281
5.00278 10.93298 11.29745 -0.386009 0.200413 0.165277
-----------------------------------------------------------------------------------
total drift: -0.020896 0.012349 0.007950
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1600264855 eV
energy without entropy= -112.1613058553 energy(sigma->0) = -112.16045294
d Force = 0.2753204E-02[-0.921E-05, 0.552E-02] d Energy = 0.2692489E-02 0.607E-04
d Force =-0.4067322E+01[-0.404E+01,-0.409E+01] d Ewald =-0.4067351E+01 0.294E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2178801E-02 (-0.1318462E+01)
number of electron 54.0000032 magnetization 1.9259093
augmentation part 2.4090182 magnetization 0.2588340
free energy = -0.112162196682E+03 energy without entropy= -0.112157068545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8620032E-02 (-0.2977563E-01)
number of electron 54.0000033 magnetization 1.9278573
augmentation part 2.4050674 magnetization 0.1791045
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6053
0.6053
free energy = -0.112170816714E+03 energy without entropy= -0.112179799173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1961871E-01 (-0.1231912E-02)
number of electron 54.0000033 magnetization 1.9289763
augmentation part 2.4066936 magnetization 0.2082729
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8346
1.0072 0.6619
free energy = -0.112190435422E+03 energy without entropy= -0.112193938842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2233105E-02 (-0.7882730E-03)
number of electron 54.0000032 magnetization 1.9271060
augmentation part 2.4139007 magnetization 0.3370029
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5790
0.9035 0.4167 0.4167
free energy = -0.112192668527E+03 energy without entropy= -0.112177591488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2044608E-02 (-0.2506955E-03)
number of electron 54.0000033 magnetization 1.9262395
augmentation part 2.4071176 magnetization 0.2422836
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8631
1.9144 0.7257 0.4061 0.4061
free energy = -0.112190623919E+03 energy without entropy= -0.112188816796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1966287E-02 (-0.1222159E-03)
number of electron 54.0000033 magnetization 1.9264653
augmentation part 2.4044783 magnetization 0.2006352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8836
1.8712 1.0587 0.6796 0.4043 0.4043
free energy = -0.112192590205E+03 energy without entropy= -0.112197446048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9072397E-03 (-0.4356079E-04)
number of electron 54.0000033 magnetization 1.9262730
augmentation part 2.4065378 magnetization 0.2231925
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
1.8231 1.1066 1.1066 0.6482 0.4023 0.4023
free energy = -0.112193497445E+03 energy without entropy= -0.112194503957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4499690E-03 (-0.9262690E-05)
number of electron 54.0000033 magnetization 1.9260698
augmentation part 2.4065861 magnetization 0.2231333
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0253
2.1247 1.4213 1.4213 0.4041 0.4041 0.6340 0.7674
free energy = -0.112193947414E+03 energy without entropy= -0.112194943759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3212873E-03 (-0.4344131E-05)
number of electron 54.0000033 magnetization 1.9258075
augmentation part 2.4064193 magnetization 0.2228681
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
2.1679 1.5938 1.5938 0.4041 0.4041 0.9867 0.6321 0.7247
free energy = -0.112194268701E+03 energy without entropy= -0.112195255949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1968335E-03 (-0.2472505E-05)
number of electron 54.0000033 magnetization 1.9257333
augmentation part 2.4064697 magnetization 0.2218358
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
2.2613 1.5201 1.5201 0.4041 0.4041 0.9183 0.9183 0.6348 0.6947
free energy = -0.112194465535E+03 energy without entropy= -0.112195593793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3164277E-04 (-0.1095320E-05)
number of electron 54.0000033 magnetization 1.9256740
augmentation part 2.4065157 magnetization 0.2216415
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
2.3525 1.5595 1.5595 1.1359 1.1359 0.4041 0.4041 0.8335 0.6291 0.6860
free energy = -0.112194497178E+03 energy without entropy= -0.112195653360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3895549E-04 (-0.3293130E-06)
number of electron 54.0000033 magnetization 1.9255208
augmentation part 2.4064926 magnetization 0.2216592
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
2.3719 1.7165 1.7165 0.4041 0.4041 1.1201 1.1201 0.9259 0.9259 0.6657
0.6261
free energy = -0.112194536133E+03 energy without entropy= -0.112195669859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7955526E-04 (-0.2725625E-06)
number of electron 54.0000033 magnetization 1.9253458
augmentation part 2.4064792 magnetization 0.2213421
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
2.5140 1.7883 1.7883 1.3323 1.3323 0.9525 0.9525 0.4041 0.4041 0.7319
0.6548 0.6244
free energy = -0.112194615688E+03 energy without entropy= -0.112195776342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8103643E-04 (-0.1413343E-06)
number of electron 54.0000033 magnetization 1.9252008
augmentation part 2.4064877 magnetization 0.2210889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.5552 1.7940 1.7940 1.5934 1.1543 0.9801 0.9801 0.4041 0.4041 0.8669
0.7211 0.6275 0.6325
free energy = -0.112194696725E+03 energy without entropy= -0.112195876170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6093493E-04 (-0.7271942E-07)
number of electron 54.0000033 magnetization 1.9249703
augmentation part 2.4064945 magnetization 0.2208985
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
2.5703 2.0618 1.7729 1.7729 1.2599 1.2599 0.4041 0.4041 0.9308 0.9308
0.8464 0.6844 0.6273 0.6315
free energy = -0.112194757660E+03 energy without entropy= -0.112195929158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7348252E-04 (-0.1385493E-06)
number of electron 54.0000033 magnetization 1.9248143
augmentation part 2.4065041 magnetization 0.2208417
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
2.8499 2.4252 1.7585 1.7585 1.3515 1.3515 0.9618 0.9618 0.4041 0.4041
0.8944 0.7888 0.6618 0.6271 0.6271
free energy = -0.112194831142E+03 energy without entropy= -0.112195985362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3260731E-04 (-0.6292109E-07)
number of electron 54.0000033 magnetization 1.9246400
augmentation part 2.4064905 magnetization 0.2205013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
3.0465 2.4660 1.7644 1.7644 1.4000 1.4000 1.0234 1.0234 0.9547 0.9547
0.4041 0.4041 0.7420 0.6673 0.6211 0.6211
free energy = -0.112194863750E+03 energy without entropy= -0.112196046268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2624292E-04 (-0.5722185E-07)
number of electron 54.0000033 magnetization 1.9244799
augmentation part 2.4064807 magnetization 0.2202604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
4.3845 2.5325 1.7682 1.7682 1.7436 1.3068 1.3068 1.0947 0.9551 0.9551
0.4041 0.4041 0.7697 0.7697 0.6612 0.6203 0.6203
free energy = -0.112194889993E+03 energy without entropy= -0.112196087626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1724592E-04 (-0.5079300E-07)
number of electron 54.0000033 magnetization 1.9244251
augmentation part 2.4064839 magnetization 0.2202678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
5.2009 2.5607 1.7749 1.7749 1.7677 1.1203 1.1203 1.0455 1.0455 0.9461
0.9461 0.4041 0.4041 0.9146 0.7259 0.6464 0.6225 0.6225
free energy = -0.112194907239E+03 energy without entropy= -0.112196094975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 20) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4440308E-05 (-0.1421088E-07)
number of electron 54.0000033 magnetization 1.9244251
augmentation part 2.4064839 magnetization 0.2202678
free energy = -0.112194911679E+03 energy without entropy= -0.112196095650E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7217 2 -59.0269 3 -59.4051 4 -59.6260 5 -58.8718
6 -59.6058 7 -42.3390 8 -42.5035 9 -42.3706 10 -41.9121
11 -42.0516 12 -41.9897 13 -42.3817 14 -42.3782 15 -42.3764
16 -41.8331 17 -41.8694 18 -41.8699 19 -80.5048 20 -79.8253
21 -80.3629
E-fermi : -5.5668 XC(G=0): -0.2725 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 -24.9725 1.00000
3 -23.2904 1.00000
4 -19.3176 1.00000
5 -17.1259 1.00000
6 -17.0099 1.00000
7 -16.7263 1.00000
8 -14.4807 1.00000
9 -12.9194 1.00000
10 -12.0411 1.00000
11 -11.6771 1.00000
12 -10.9875 1.00000
13 -10.9141 1.00000
14 -10.6825 1.00000
15 -10.5997 1.00000
16 -10.4459 1.00000
17 -10.4430 1.00000
18 -10.0829 1.00000
19 -9.4671 1.00000
20 -8.6359 1.00000
21 -7.9218 1.00000
22 -7.5754 1.00000
23 -7.3686 1.00000
24 -6.9834 1.00000
25 -6.8787 1.00000
26 -6.8088 1.00000
27 -6.2383 1.00001
28 -5.7080 0.96197
29 -2.0182 -0.00000
30 -0.5772 -0.00000
31 -0.4511 -0.00000
32 -0.1900 0.00000
33 -0.0925 0.00000
34 0.0747 0.00000
35 0.1236 0.00000
36 0.1691 0.00000
37 0.2595 0.00000
38 0.2675 0.00000
39 0.2880 0.00000
40 0.3172 0.00000
41 0.3340 0.00000
42 0.4074 0.00000
43 0.4618 0.00000
44 0.4984 0.00000
45 0.5248 0.00000
46 0.5390 0.00000
47 0.5542 0.00000
48 0.5990 0.00000
49 0.6097 0.00000
50 0.6397 0.00000
51 0.6916 0.00000
52 0.7146 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4379 1.00000
2 -24.9585 1.00000
3 -22.2285 1.00000
4 -19.1372 1.00000
5 -16.9943 1.00000
6 -16.7223 1.00000
7 -16.1847 1.00000
8 -14.3831 1.00000
9 -12.8769 1.00000
10 -11.9992 1.00000
11 -11.6394 1.00000
12 -10.9677 1.00000
13 -10.8981 1.00000
14 -10.6700 1.00000
15 -10.5877 1.00000
16 -10.2085 1.00000
17 -10.2055 1.00000
18 -10.0123 1.00000
19 -9.1143 1.00000
20 -8.0610 1.00000
21 -7.7808 1.00000
22 -7.3306 1.00000
23 -7.0102 1.00000
24 -6.9090 1.00000
25 -6.7531 1.00000
26 -6.0432 1.00193
27 -5.4245 0.03609
28 -3.0866 -0.00000
29 -1.7329 -0.00000
30 -0.4781 -0.00000
31 -0.2919 -0.00000
32 -0.1517 0.00000
33 -0.0642 0.00000
34 0.1039 0.00000
35 0.1828 0.00000
36 0.2102 0.00000
37 0.3136 0.00000
38 0.3340 0.00000
39 0.3693 0.00000
40 0.3768 0.00000
41 0.3933 0.00000
42 0.4810 0.00000
43 0.5027 0.00000
44 0.5515 0.00000
45 0.5678 0.00000
46 0.5806 0.00000
47 0.5943 0.00000
48 0.6600 0.00000
49 0.6965 0.00000
50 0.7056 0.00000
51 0.7453 0.00000
52 0.7728 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.637 27.405 -0.007 0.004 -0.011 -0.013 0.007 -0.020
27.405 38.250 -0.010 0.005 -0.015 -0.019 0.010 -0.028
-0.007 -0.010 4.356 0.001 0.001 8.127 0.002 0.001
0.004 0.005 0.001 4.356 -0.000 0.002 8.127 -0.000
-0.011 -0.015 0.001 -0.000 4.356 0.001 -0.000 8.126
-0.013 -0.019 8.127 0.002 0.001 15.170 0.004 0.002
0.007 0.010 0.002 8.127 -0.000 0.004 15.171 -0.001
-0.020 -0.028 0.001 -0.000 8.126 0.002 -0.001 15.170
pseudopotential strength for first ion, spin component: 2
19.641 27.410 -0.007 0.004 -0.009 -0.014 0.008 -0.018
27.410 38.257 -0.010 0.006 -0.013 -0.019 0.011 -0.025
-0.007 -0.010 4.358 0.001 0.001 8.129 0.002 0.001
0.004 0.006 0.001 4.357 -0.000 0.002 8.129 -0.000
-0.009 -0.013 0.001 -0.000 4.358 0.001 -0.000 8.130
-0.014 -0.019 8.129 0.002 0.001 15.175 0.004 0.002
0.008 0.011 0.002 8.129 -0.000 0.004 15.175 -0.000
-0.018 -0.025 0.001 -0.000 8.130 0.002 -0.000 15.177
total augmentation occupancy for first ion, spin component: 1
11.990 -6.230 -0.197 0.890 0.138 0.091 -0.395 -0.064
-6.230 3.431 0.199 -0.642 -0.020 -0.078 0.268 0.021
-0.197 0.199 5.800 0.588 0.134 -1.872 -0.287 -0.049
0.890 -0.642 0.588 4.623 0.032 -0.286 -1.380 -0.025
0.138 -0.020 0.134 0.032 6.234 -0.049 -0.025 -2.038
0.091 -0.078 -1.872 -0.286 -0.049 0.629 0.123 0.016
-0.395 0.268 -0.287 -1.380 -0.025 0.123 0.432 0.017
-0.064 0.021 -0.049 -0.025 -2.038 0.016 0.017 0.698
total augmentation occupancy for first ion, spin component: 2
-0.002 -0.004 0.002 0.002 0.018 -0.001 -0.001 -0.010
-0.004 0.002 -0.001 -0.007 -0.024 0.001 0.001 0.009
0.002 -0.001 -0.009 0.002 0.007 -0.000 0.001 -0.003
0.002 -0.007 0.002 -0.005 0.004 0.001 -0.003 -0.003
0.018 -0.024 0.007 0.004 0.004 -0.003 -0.003 -0.011
-0.001 0.001 -0.000 0.001 -0.003 0.001 -0.001 0.001
-0.001 0.001 0.001 -0.003 -0.003 -0.001 0.002 0.001
-0.010 0.009 -0.003 -0.003 -0.011 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 953.81813 1895.84131 873.42042 154.14722 -257.66190 -230.36082
Hartree 1606.61688 2443.79993 1588.82813 117.63268 -219.25886 -183.66795
E(xc) -214.98822 -214.68195 -214.54042 0.01803 0.18620 -0.14698
Local -3133.84148 -4903.54609 -3023.52099 -272.10388 468.52688 411.83889
n-local -88.29157 -87.85910 -91.57517 -0.02252 -5.15014 0.20355
augment 14.75256 14.10014 14.36976 -0.12070 1.68114 0.18174
Kinetic 859.49584 848.90727 849.91870 0.25494 11.36911 1.38470
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4937222 -2.4943364 -2.1554273 -0.1942201 -0.3075674 -0.5668729
in kB -0.1994340 -0.3330308 -0.2877814 -0.0259313 -0.0410648 -0.0756859
external PRESSURE = -0.2734154 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.248E+02 0.218E+02 0.337E+02 0.286E+02 -.192E+02 -.344E+02 -.381E+01 -.257E+01 0.560E+00 0.292E-04 0.777E-05 -.190E-04
-.192E+02 0.172E+02 0.171E+03 0.156E+02 -.200E+02 -.170E+03 0.379E+01 0.276E+01 -.104E+01 0.668E-04 -.378E-04 -.999E-05
-.116E+03 -.170E+03 0.522E+02 0.117E+03 0.171E+03 -.519E+02 -.417E+00 -.877E+00 -.421E+00 0.561E-04 -.366E-04 -.330E-05
0.857E+02 0.182E+03 -.957E+02 -.884E+02 -.186E+03 0.100E+03 0.277E+01 0.454E+01 -.445E+01 0.433E-04 0.686E-04 -.124E-03
0.142E+02 -.242E+01 0.149E+01 -.141E+02 0.256E+01 -.151E+01 -.146E+00 -.203E+00 0.272E-01 0.356E-04 0.953E-04 -.205E-04
0.177E+03 -.143E+03 0.303E+02 -.182E+03 0.147E+03 -.332E+02 0.445E+01 -.387E+01 0.275E+01 0.345E-04 -.573E-04 -.531E-05
-.155E+02 0.188E+02 0.805E+02 0.164E+02 -.209E+02 -.854E+02 -.727E+00 0.194E+01 0.519E+01 0.214E-04 -.102E-04 -.101E-04
-.531E+02 -.456E+02 0.425E+02 0.570E+02 0.486E+02 -.462E+02 -.390E+01 -.266E+01 0.344E+01 0.183E-04 -.131E-04 -.719E-05
-.154E+02 -.602E+02 -.419E+02 0.146E+02 0.626E+02 0.473E+02 0.980E+00 -.245E+01 -.524E+01 0.891E-05 -.179E-04 -.694E-05
-.289E+02 0.759E+02 -.214E+02 0.325E+02 -.806E+02 0.223E+02 -.343E+01 0.449E+01 -.958E+00 0.213E-04 -.312E-04 -.751E-05
0.252E+02 0.473E+01 -.740E+02 -.262E+02 -.194E+01 0.793E+02 0.930E+00 -.269E+01 -.503E+01 0.216E-05 0.118E-04 0.435E-05
0.686E+02 0.466E+02 0.125E+02 -.739E+02 -.486E+02 -.146E+02 0.507E+01 0.194E+01 0.195E+01 -.201E-04 -.114E-04 -.237E-04
-.337E+02 0.316E+02 -.182E+01 0.383E+02 -.353E+02 0.207E+01 -.451E+01 0.366E+01 -.256E+00 0.445E-04 -.324E-05 -.245E-05
0.253E+02 -.959E+01 0.443E+02 -.278E+02 0.107E+02 -.495E+02 0.256E+01 -.110E+01 0.511E+01 -.466E-05 0.387E-04 -.476E-04
0.225E+02 -.192E+02 -.420E+02 -.248E+02 0.215E+02 0.469E+02 0.222E+01 -.222E+01 -.490E+01 -.174E-05 0.473E-04 0.335E-04
0.824E+02 0.966E+01 0.770E+01 -.873E+02 -.123E+02 -.819E+01 0.490E+01 0.257E+01 0.480E+00 0.154E-04 -.261E-05 -.207E-05
0.314E+02 -.717E+02 -.357E+02 -.322E+02 0.763E+02 0.389E+02 0.820E+00 -.464E+01 -.310E+01 0.920E-05 -.405E-04 -.226E-04
0.157E+02 -.448E+02 0.619E+02 -.142E+02 0.464E+02 -.668E+02 -.161E+01 -.169E+01 0.498E+01 0.625E-05 -.224E-04 0.189E-04
0.141E+02 0.168E+03 0.179E+03 -.108E+02 -.175E+03 -.213E+03 -.336E+01 0.688E+01 0.334E+02 -.221E-04 0.160E-03 -.183E-03
-.292E+03 0.486E+02 -.160E+03 0.323E+03 -.487E+02 0.174E+03 -.307E+02 -.151E+00 -.134E+02 -.283E-04 0.332E-04 0.433E-04
0.680E+02 -.641E+02 -.229E+03 -.613E+02 0.619E+02 0.263E+03 -.684E+01 0.222E+01 -.344E+02 0.424E-04 0.935E-04 -.423E-04
-----------------------------------------------------------------------------------------------
0.309E+02 -.586E+01 0.153E+02 -.114E-12 -.284E-13 -.114E-12 -.309E+02 0.587E+01 -.153E+02 0.378E-03 0.273E-03 -.438E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04356 9.99261 10.45924 0.030961 -0.009894 -0.097005
6.67327 10.92452 8.99339 0.099620 -0.008878 -0.279454
7.27911 12.08362 9.35645 0.013875 -0.070948 -0.114706
4.83566 7.64231 11.09215 0.091333 0.073734 -0.037220
24.50511 10.02080 9.66878 -0.050002 -0.055644 0.010055
4.03446 11.76592 10.66837 -0.302405 0.180969 -0.138395
6.82939 10.54274 7.97303 0.175911 -0.126885 0.282424
7.99192 12.58922 8.71066 -0.042419 0.322871 -0.286574
7.09715 12.53917 10.33072 0.156345 -0.076148 0.144597
5.49259 6.78552 11.27292 0.164390 -0.142393 -0.008250
4.66800 8.16062 12.03827 -0.107858 0.105672 0.327732
3.87655 7.27809 10.71931 -0.244365 -0.093376 -0.137106
25.34835 9.33745 9.71654 0.049556 -0.007425 -0.001304
24.02732 10.22705 8.71508 -0.001087 0.026833 -0.039829
24.09104 10.43577 10.58376 0.003937 0.031978 0.025796
3.06419 11.24941 10.57130 0.021398 -0.039618 -0.015523
3.87861 12.66871 11.27636 0.027879 0.001633 0.100661
4.36663 12.09469 9.66352 -0.078005 -0.090291 0.110521
5.41485 8.51049 10.12011 0.005743 0.160424 -0.153366
7.51050 9.96869 11.18654 0.145475 -0.215720 0.132231
4.99956 10.94171 11.30452 -0.160283 0.033106 0.174714
-----------------------------------------------------------------------------------
total drift: -0.021891 0.016614 0.000853
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1949116788 eV
energy without entropy= -112.1960956500 energy(sigma->0) = -112.19530634
d Force = 0.3476487E-01[ 0.218E-01, 0.477E-01] d Energy = 0.3488519E-01-0.120E-03
d Force = 0.1349141E+01[ 0.156E+01, 0.114E+01] d Ewald = 0.1349535E+01-0.393E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.034885 1 .order -0.034765 -0.047713 -0.021817
(g-gl).g = 0.122E+00 g.g = 0.119E+00 gl.gl = 0.115E+00
g(Force) = 0.119E+00 g(Stress)= 0.000E+00 ortho =-0.505E-04
gamma = 1.06601
trial = 0.40244
opt step = 0.72527 (harmonic = 0.74149) maximal distance =0.05554809
next E = -112.203724 (d E = -0.04370)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1178862E-01 (-0.8485285E+00)
number of electron 54.0000073 magnetization 1.9225349
augmentation part 2.4066764 magnetization 0.2407984
free energy = -0.112183118621E+03 energy without entropy= -0.112180648978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5051905E-02 (-0.1884619E-01)
number of electron 54.0000072 magnetization 1.9238926
augmentation part 2.4045728 magnetization 0.1927109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6409
0.6409
free energy = -0.112188170526E+03 energy without entropy= -0.112194442486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1274320E-01 (-0.6931603E-03)
number of electron 54.0000072 magnetization 1.9244463
augmentation part 2.4056104 magnetization 0.2141704
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
1.0582 0.6638
free energy = -0.112200913721E+03 energy without entropy= -0.112203166936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1245952E-02 (-0.4283599E-03)
number of electron 54.0000073 magnetization 1.9230198
augmentation part 2.4095807 magnetization 0.2921011
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6251
0.9156 0.4798 0.4798
free energy = -0.112202159673E+03 energy without entropy= -0.112192870971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7220211E-03 (-0.1509015E-03)
number of electron 54.0000072 magnetization 1.9224812
augmentation part 2.4048185 magnetization 0.2262090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
1.9379 0.7283 0.4221 0.4221
free energy = -0.112201437652E+03 energy without entropy= -0.112202116991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1193811E-02 (-0.6315482E-04)
number of electron 54.0000072 magnetization 1.9228994
augmentation part 2.4032815 magnetization 0.1985627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
1.9010 1.0108 0.6772 0.4259 0.4259
free energy = -0.112202631463E+03 energy without entropy= -0.112207785140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3333311E-03 (-0.3536334E-04)
number of electron 54.0000073 magnetization 1.9227983
augmentation part 2.4054175 magnetization 0.2235092
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9125
1.8319 1.0782 1.0782 0.6496 0.4184 0.4184
free energy = -0.112202964794E+03 energy without entropy= -0.112203847607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3435603E-03 (-0.6740985E-05)
number of electron 54.0000073 magnetization 1.9227210
augmentation part 2.4052835 magnetization 0.2216714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0121
2.0344 1.4010 1.4010 0.4209 0.4209 0.6325 0.7738
free energy = -0.112203308354E+03 energy without entropy= -0.112204474361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1888481E-03 (-0.3150628E-05)
number of electron 54.0000073 magnetization 1.9225496
augmentation part 2.4051257 magnetization 0.2207686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.0927 1.7024 1.7024 0.9930 0.4208 0.4208 0.6258 0.7156
free energy = -0.112203497203E+03 energy without entropy= -0.112204764459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1628406E-03 (-0.1822769E-05)
number of electron 54.0000073 magnetization 1.9225115
augmentation part 2.4051766 magnetization 0.2201529
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
2.2322 1.5668 1.5668 0.9677 0.9677 0.4209 0.4209 0.6296 0.6889
free energy = -0.112203660043E+03 energy without entropy= -0.112205010065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3170595E-04 (-0.8974094E-06)
number of electron 54.0000073 magnetization 1.9224737
augmentation part 2.4052290 magnetization 0.2203721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0741
2.3243 1.6081 1.6081 1.1105 1.1105 0.4209 0.4209 0.8219 0.6871 0.6286
free energy = -0.112203691749E+03 energy without entropy= -0.112205007215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2871073E-04 (-0.3337467E-06)
number of electron 54.0000073 magnetization 1.9223840
augmentation part 2.4051991 magnetization 0.2203241
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
2.3592 1.7622 1.7622 0.4209 0.4209 1.0150 1.0150 1.0684 1.0684 0.6280
0.6623
free energy = -0.112203720460E+03 energy without entropy= -0.112205033415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5086433E-04 (-0.2440082E-06)
number of electron 54.0000073 magnetization 1.9223007
augmentation part 2.4051856 magnetization 0.2200619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
2.5113 1.8240 1.8240 1.3384 1.3384 0.9323 0.9323 0.4209 0.4209 0.7393
0.6572 0.6263
free energy = -0.112203771324E+03 energy without entropy= -0.112205118700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4877363E-04 (-0.8164837E-07)
number of electron 54.0000073 magnetization 1.9222218
augmentation part 2.4052004 magnetization 0.2200156
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
2.5502 1.8317 1.8317 1.4211 1.3439 0.9630 0.9630 0.4209 0.4209 0.8997
0.7223 0.6240 0.6424
free energy = -0.112203820098E+03 energy without entropy= -0.112205163655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4268199E-04 (-0.5043970E-07)
number of electron 54.0000073 magnetization 1.9220951
augmentation part 2.4052032 magnetization 0.2199334
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
2.5645 1.8195 1.8195 2.0791 1.2837 1.2837 0.9283 0.9283 0.4209 0.4209
0.8588 0.6881 0.6304 0.6304
free energy = -0.112203862780E+03 energy without entropy= -0.112205197734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4996677E-04 (-0.8776222E-07)
number of electron 54.0000073 magnetization 1.9220123
augmentation part 2.4052069 magnetization 0.2198666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.7737 2.3866 1.8075 1.8075 1.3550 1.3550 0.9522 0.9522 0.4209 0.4209
0.9123 0.7971 0.6635 0.6284 0.6284
free energy = -0.112203912747E+03 energy without entropy= -0.112205244711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2105436E-04 (-0.3693936E-07)
number of electron 54.0000073 magnetization 1.9218884
augmentation part 2.4051981 magnetization 0.2196202
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
3.0439 2.4565 1.8112 1.8112 1.4509 1.4509 1.0645 1.0645 0.9471 0.9471
0.4209 0.4209 0.7434 0.6661 0.6233 0.6233
free energy = -0.112203933801E+03 energy without entropy= -0.112205287176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2281311E-04 (-0.5374026E-07)
number of electron 54.0000073 magnetization 1.9218218
augmentation part 2.4051916 magnetization 0.2195152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
4.4653 2.5581 1.8169 1.8169 1.7721 1.2568 1.2568 1.2015 0.9517 0.9517
0.4209 0.4209 0.7518 0.7518 0.6649 0.6209 0.6209
free energy = -0.112203956614E+03 energy without entropy= -0.112205317898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8534020E-05 (-0.2686685E-07)
number of electron 54.0000073 magnetization 1.9218218
augmentation part 2.4051916 magnetization 0.2195152
free energy = -0.112203965148E+03 energy without entropy= -0.112205317505E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7126 2 -59.0421 3 -59.4240 4 -59.6253 5 -58.8852
6 -59.5878 7 -42.3262 8 -42.5727 9 -42.3280 10 -41.9487
11 -42.0645 12 -41.9901 13 -42.3729 14 -42.3770 15 -42.3989
16 -41.8072 17 -41.8672 18 -41.8771 19 -80.4965 20 -79.8115
21 -80.3679
E-fermi : -5.5719 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 -25.4849 1.00000
2 -24.9928 1.00000
3 -23.2663 1.00000
4 -19.2628 1.00000
5 -17.1291 1.00000
6 -17.0107 1.00000
7 -16.7169 1.00000
8 -14.4898 1.00000
9 -12.9095 1.00000
10 -12.0336 1.00000
11 -11.6777 1.00000
12 -10.9989 1.00000
13 -10.9264 1.00000
14 -10.6925 1.00000
15 -10.6105 1.00000
16 -10.4599 1.00000
17 -10.4420 1.00000
18 -10.0309 1.00000
19 -9.4707 1.00000
20 -8.6142 1.00000
21 -7.9227 1.00000
22 -7.5883 1.00000
23 -7.3641 1.00000
24 -6.9753 1.00000
25 -6.8813 1.00000
26 -6.8067 1.00000
27 -6.2271 1.00002
28 -5.7124 0.96076
29 -2.0641 -0.00000
30 -0.5796 -0.00000
31 -0.4517 -0.00000
32 -0.1855 0.00000
33 -0.0844 0.00000
34 0.0776 0.00000
35 0.1276 0.00000
36 0.1780 0.00000
37 0.2635 0.00000
38 0.2749 0.00000
39 0.2912 0.00000
40 0.3235 0.00000
41 0.3392 0.00000
42 0.4116 0.00000
43 0.4659 0.00000
44 0.5055 0.00000
45 0.5346 0.00000
46 0.5475 0.00000
47 0.5612 0.00000
48 0.6040 0.00000
49 0.6131 0.00000
50 0.6436 0.00000
51 0.6999 0.00000
52 0.7214 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4557 1.00000
2 -24.9785 1.00000
3 -22.2020 1.00000
4 -19.0851 1.00000
5 -16.9954 1.00000
6 -16.7128 1.00000
7 -16.1876 1.00000
8 -14.3919 1.00000
9 -12.8682 1.00000
10 -11.9933 1.00000
11 -11.6403 1.00000
12 -10.9806 1.00000
13 -10.9103 1.00000
14 -10.6807 1.00000
15 -10.5988 1.00000
16 -10.2230 1.00000
17 -10.2054 1.00000
18 -9.9590 1.00000
19 -9.1245 1.00000
20 -8.0526 1.00000
21 -7.7869 1.00000
22 -7.3185 1.00000
23 -7.0058 1.00000
24 -6.9013 1.00000
25 -6.7522 1.00000
26 -6.0308 1.00276
27 -5.4298 0.03647
28 -3.0938 -0.00000
29 -1.7773 -0.00000
30 -0.4784 -0.00000
31 -0.2963 -0.00000
32 -0.1490 0.00000
33 -0.0582 0.00000
34 0.1011 0.00000
35 0.1760 0.00000
36 0.2095 0.00000
37 0.3096 0.00000
38 0.3330 0.00000
39 0.3638 0.00000
40 0.3690 0.00000
41 0.3906 0.00000
42 0.4729 0.00000
43 0.4948 0.00000
44 0.5458 0.00000
45 0.5587 0.00000
46 0.5766 0.00000
47 0.5860 0.00000
48 0.6554 0.00000
49 0.6901 0.00000
50 0.6975 0.00000
51 0.7399 0.00000
52 0.7647 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.637 27.404 -0.007 0.003 -0.011 -0.013 0.006 -0.020
27.404 38.248 -0.009 0.005 -0.015 -0.018 0.009 -0.028
-0.007 -0.009 4.356 0.001 0.001 8.127 0.002 0.001
0.003 0.005 0.001 4.356 -0.000 0.002 8.127 -0.000
-0.011 -0.015 0.001 -0.000 4.356 0.001 -0.000 8.126
-0.013 -0.018 8.127 0.002 0.001 15.170 0.003 0.002
0.006 0.009 0.002 8.127 -0.000 0.003 15.170 -0.001
-0.020 -0.028 0.001 -0.000 8.126 0.002 -0.001 15.170
pseudopotential strength for first ion, spin component: 2
19.640 27.409 -0.007 0.004 -0.010 -0.013 0.008 -0.018
27.409 38.256 -0.010 0.006 -0.013 -0.018 0.011 -0.025
-0.007 -0.010 4.358 0.001 0.001 8.129 0.002 0.001
0.004 0.006 0.001 4.357 -0.000 0.002 8.129 -0.000
-0.010 -0.013 0.001 -0.000 4.358 0.001 -0.000 8.130
-0.013 -0.018 8.129 0.002 0.001 15.175 0.004 0.002
0.008 0.011 0.002 8.129 -0.000 0.004 15.174 -0.000
-0.018 -0.025 0.001 -0.000 8.130 0.002 -0.000 15.176
total augmentation occupancy for first ion, spin component: 1
11.986 -6.227 -0.226 0.870 0.104 0.103 -0.388 -0.050
-6.227 3.428 0.214 -0.630 0.002 -0.085 0.264 0.012
-0.226 0.214 5.796 0.608 0.141 -1.869 -0.294 -0.051
0.870 -0.630 0.608 4.658 0.049 -0.293 -1.394 -0.033
0.104 0.002 0.141 0.049 6.202 -0.051 -0.033 -2.026
0.103 -0.085 -1.869 -0.293 -0.051 0.628 0.126 0.017
-0.388 0.264 -0.294 -1.394 -0.033 0.126 0.437 0.020
-0.050 0.012 -0.051 -0.033 -2.026 0.017 0.020 0.692
total augmentation occupancy for first ion, spin component: 2
-0.002 -0.003 0.002 0.002 0.017 -0.001 -0.001 -0.010
-0.003 0.002 -0.001 -0.007 -0.023 0.001 0.001 0.009
0.002 -0.001 -0.009 0.002 0.006 0.000 0.001 -0.003
0.002 -0.007 0.002 -0.004 0.004 0.001 -0.003 -0.003
0.017 -0.023 0.006 0.004 0.003 -0.003 -0.003 -0.010
-0.001 0.001 0.000 0.001 -0.003 0.001 -0.001 0.001
-0.001 0.001 0.001 -0.003 -0.003 -0.001 0.002 0.001
-0.010 0.009 -0.003 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 948.68315 1892.06885 880.94001 152.36959 -254.61043 -226.63125
Hartree 1603.33543 2440.73984 1593.91319 117.37352 -216.31926 -180.87074
E(xc) -214.96610 -214.65266 -214.50679 0.01010 0.18461 -0.14078
Local -3125.53176 -4897.03937 -3035.79002 -270.30531 462.26603 405.22913
n-local -88.27024 -87.84920 -91.37188 0.08305 -5.07202 0.16842
augment 14.75717 14.13514 14.32639 -0.13415 1.67620 0.19261
Kinetic 859.58203 849.09424 849.07334 0.00060 11.24958 1.50810
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4661844 -2.5590226 -2.4716128 -0.6025891 -0.6252928 -0.5445206
in kB -0.1957573 -0.3416673 -0.3299968 -0.0804545 -0.0834858 -0.0727016
external PRESSURE = -0.2891405 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.260E+02 0.204E+02 0.335E+02 0.298E+02 -.180E+02 -.342E+02 -.369E+01 -.235E+01 0.588E+00 0.114E-03 -.135E-03 -.306E-05
-.220E+02 0.172E+02 0.169E+03 0.185E+02 -.197E+02 -.168E+03 0.382E+01 0.285E+01 -.113E+01 0.991E-04 -.127E-03 0.603E-05
-.116E+03 -.168E+03 0.532E+02 0.116E+03 0.169E+03 -.528E+02 -.627E+00 -.104E+01 -.276E+00 0.111E-03 -.620E-04 0.234E-05
0.857E+02 0.182E+03 -.965E+02 -.883E+02 -.186E+03 0.101E+03 0.270E+01 0.456E+01 -.453E+01 0.129E-03 0.103E-03 -.220E-03
0.156E+02 -.404E+00 0.131E+01 -.156E+02 0.422E+00 -.135E+01 -.307E-02 -.849E-01 -.332E-01 0.486E-04 0.108E-03 -.255E-04
0.178E+03 -.144E+03 0.320E+02 -.183E+03 0.148E+03 -.349E+02 0.441E+01 -.389E+01 0.278E+01 0.555E-04 -.818E-04 -.144E-04
-.154E+02 0.193E+02 0.801E+02 0.163E+02 -.214E+02 -.849E+02 -.695E+00 0.197E+01 0.515E+01 0.282E-04 -.243E-04 -.124E-04
-.528E+02 -.457E+02 0.427E+02 0.567E+02 0.487E+02 -.465E+02 -.392E+01 -.273E+01 0.349E+01 0.331E-04 -.955E-05 -.157E-04
-.147E+02 -.599E+02 -.414E+02 0.139E+02 0.622E+02 0.466E+02 0.108E+01 -.237E+01 -.517E+01 0.192E-04 -.226E-04 -.825E-06
-.297E+02 0.762E+02 -.205E+02 0.335E+02 -.810E+02 0.214E+02 -.354E+01 0.452E+01 -.854E+00 0.211E-04 -.140E-04 -.223E-04
0.250E+02 0.514E+01 -.741E+02 -.260E+02 -.241E+01 0.794E+02 0.909E+00 -.265E+01 -.503E+01 0.158E-04 0.101E-05 -.171E-04
0.683E+02 0.472E+02 0.128E+02 -.736E+02 -.492E+02 -.149E+02 0.503E+01 0.199E+01 0.200E+01 0.640E-05 -.820E-05 -.262E-04
-.341E+02 0.310E+02 -.168E+01 0.386E+02 -.345E+02 0.192E+01 -.455E+01 0.356E+01 -.237E+00 0.709E-04 -.173E-04 -.225E-05
0.247E+02 -.102E+02 0.444E+02 -.272E+02 0.113E+02 -.495E+02 0.248E+01 -.118E+01 0.511E+01 -.141E-04 0.486E-04 -.742E-04
0.221E+02 -.199E+02 -.420E+02 -.243E+02 0.222E+02 0.469E+02 0.216E+01 -.231E+01 -.490E+01 -.101E-04 0.633E-04 0.583E-04
0.825E+02 0.982E+01 0.762E+01 -.874E+02 -.124E+02 -.811E+01 0.488E+01 0.259E+01 0.462E+00 0.126E-04 -.148E-04 -.258E-05
0.315E+02 -.719E+02 -.360E+02 -.323E+02 0.766E+02 0.392E+02 0.811E+00 -.465E+01 -.315E+01 0.116E-04 -.336E-04 -.169E-04
0.158E+02 -.448E+02 0.622E+02 -.142E+02 0.464E+02 -.672E+02 -.159E+01 -.169E+01 0.501E+01 0.142E-04 -.239E-04 0.853E-05
0.170E+02 0.167E+03 0.181E+03 -.141E+02 -.173E+03 -.215E+03 -.285E+01 0.686E+01 0.337E+02 0.671E-04 0.185E-04 -.143E-03
-.291E+03 0.484E+02 -.163E+03 0.321E+03 -.486E+02 0.176E+03 -.305E+02 -.186E-01 -.138E+02 -.197E-04 -.260E-04 -.610E-04
0.664E+02 -.647E+02 -.229E+03 -.594E+02 0.625E+02 0.264E+03 -.703E+01 0.215E+01 -.347E+02 0.142E-03 -.401E-04 -.460E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.607E+01 0.155E+02 0.924E-13 0.000E+00 0.000E+00 -.307E+02 0.610E+01 -.155E+02 0.956E-03 -.297E-03 -.629E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.03890 9.99545 10.46552 0.138540 0.027847 -0.045805
6.68101 10.91356 8.99646 0.318167 0.393301 -0.267377
7.28833 12.08715 9.34547 -0.402186 -0.507839 0.084165
4.83452 7.64809 11.09111 0.055114 0.135699 -0.169951
24.49562 10.01001 9.67121 0.040740 -0.068147 -0.073850
4.03640 11.76554 10.67105 -0.462522 0.193257 -0.130445
6.83199 10.52222 7.97706 0.180288 -0.112407 0.333252
7.99284 12.59605 8.69966 0.031544 0.351636 -0.354257
7.08775 12.53962 10.32330 0.251269 -0.086332 -0.013095
5.50128 6.80069 11.25255 0.226072 -0.259284 0.076951
4.66960 8.16135 12.04178 -0.110949 0.079244 0.277903
3.88062 7.27511 10.71226 -0.252503 -0.075606 -0.074211
25.35251 9.34016 9.71598 -0.020520 0.024300 0.002264
24.02986 10.23097 8.71335 0.003875 0.005820 0.007060
24.09399 10.43965 10.58348 -0.023445 0.033209 0.060199
3.06750 11.24452 10.57675 0.011918 -0.006755 -0.026383
3.88184 12.66378 11.28245 -0.022168 0.085882 0.088535
4.36440 12.09236 9.66607 -0.053162 -0.062333 0.067584
5.40328 8.52116 10.11404 -0.036742 0.161336 -0.111733
7.49857 9.96292 11.21126 0.097548 -0.206592 0.083905
4.99698 10.94872 11.31018 0.029121 -0.106236 0.185290
-----------------------------------------------------------------------------------
total drift: -0.015061 0.020644 -0.008365
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2039651480 eV
energy without entropy= -112.2053175050 energy(sigma->0) = -112.20441593
d Force = 0.9048098E-02[ 0.595E-03, 0.175E-01] d Energy = 0.9053469E-02-0.537E-05
d Force = 0.1387525E+01[ 0.152E+01, 0.125E+01] d Ewald = 0.1387750E+01-0.225E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.5951070E-02 (-0.1401576E+01)
number of electron 54.0000076 magnetization 1.9162735
augmentation part 2.4032232 magnetization 0.2882664
free energy = -0.112198005544E+03 energy without entropy= -0.112189519919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5877370E-02 (-0.3271945E-01)
number of electron 54.0000076 magnetization 1.9186961
augmentation part 2.3975040 magnetization 0.1631354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5351
0.5351
free energy = -0.112203882914E+03 energy without entropy= -0.112218419998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2149210E-01 (-0.1649490E-02)
number of electron 54.0000076 magnetization 1.9211423
augmentation part 2.4006036 magnetization 0.1934514
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7976
0.9247 0.6705
free energy = -0.112225375015E+03 energy without entropy= -0.112232005105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3231563E-02 (-0.1009923E-02)
number of electron 54.0000076 magnetization 1.9187464
augmentation part 2.4119757 magnetization 0.3859865
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5481
0.8629 0.3908 0.3908
free energy = -0.112228606578E+03 energy without entropy= -0.112208071989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4121478E-02 (-0.3580473E-03)
number of electron 54.0000076 magnetization 1.9181006
augmentation part 2.4028876 magnetization 0.2554862
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8631
1.9457 0.7241 0.3912 0.3912
free energy = -0.112224485099E+03 energy without entropy= -0.112221600899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2997625E-02 (-0.2390129E-03)
number of electron 54.0000076 magnetization 1.9179673
augmentation part 2.3992329 magnetization 0.2110018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
2.0248 0.9025 0.6723 0.3855 0.3855
free energy = -0.112227482724E+03 energy without entropy= -0.112231320701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2098402E-02 (-0.4613435E-04)
number of electron 54.0000076 magnetization 1.9174955
augmentation part 2.4006742 magnetization 0.2266053
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
2.0385 0.9176 0.9176 0.6460 0.3834 0.3834
free energy = -0.112229581127E+03 energy without entropy= -0.112230795245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4925955E-03 (-0.1997006E-04)
number of electron 54.0000076 magnetization 1.9173909
augmentation part 2.4008797 magnetization 0.2246871
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8731
2.0633 0.9478 0.9478 0.3856 0.3856 0.6910 0.6910
free energy = -0.112230073722E+03 energy without entropy= -0.112231743657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2009322E-03 (-0.3117739E-05)
number of electron 54.0000076 magnetization 1.9172866
augmentation part 2.4007601 magnetization 0.2241873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9355
2.0518 1.1965 1.1965 0.3849 0.3849 0.8111 0.8111 0.6476
free energy = -0.112230274654E+03 energy without entropy= -0.112231979801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1377051E-03 (-0.1362000E-05)
number of electron 54.0000076 magnetization 1.9167945
augmentation part 2.4007759 magnetization 0.2239369
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.1006 1.8840 1.8840 0.3851 0.3851 0.8786 0.8786 0.6380 0.7211
free energy = -0.112230412359E+03 energy without entropy= -0.112232039421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 11) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3901582E-03 (-0.4333212E-05)
number of electron 54.0000076 magnetization 1.9166336
augmentation part 2.4007672 magnetization 0.2228030
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
2.1555 1.7509 1.7509 0.3851 0.3851 0.9707 0.9707 0.9521 0.7001 0.6253
free energy = -0.112230802518E+03 energy without entropy= -0.112232557572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1405047E-03 (-0.1596511E-05)
number of electron 54.0000076 magnetization 1.9165346
augmentation part 2.4007615 magnetization 0.2221488
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
2.3250 1.7012 1.7012 1.2044 1.2044 0.3851 0.3851 0.8571 0.8571 0.6677
0.6230
free energy = -0.112230943022E+03 energy without entropy= -0.112232813358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5411329E-04 (-0.7395977E-06)
number of electron 54.0000076 magnetization 1.9164208
augmentation part 2.4006758 magnetization 0.2211765
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
2.4749 1.7790 1.7790 1.3380 1.3380 0.3851 0.3851 0.8806 0.8806 0.7574
0.6523 0.6228
free energy = -0.112230997136E+03 energy without entropy= -0.112233037735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6036052E-04 (-0.2784169E-06)
number of electron 54.0000076 magnetization 1.9163018
augmentation part 2.4006858 magnetization 0.2212299
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
2.4712 1.8274 1.8274 1.3063 1.3063 0.3851 0.3851 0.8916 0.8916 0.7720
0.7720 0.6397 0.6397
free energy = -0.112231057496E+03 energy without entropy= -0.112233075683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6060705E-04 (-0.8689179E-07)
number of electron 54.0000076 magnetization 1.9159936
augmentation part 2.4007132 magnetization 0.2211459
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
2.4682 1.8743 1.8743 1.6923 1.2920 1.2920 0.3851 0.3851 0.8768 0.8768
0.9290 0.6916 0.6194 0.6591
free energy = -0.112231118103E+03 energy without entropy= -0.112233097378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 16) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1310749E-03 (-0.2141846E-06)
number of electron 54.0000076 magnetization 1.9158095
augmentation part 2.4007399 magnetization 0.2211317
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
2.6181 1.8727 1.8727 2.1785 1.3707 1.3707 0.3851 0.3851 0.8951 0.8951
0.8458 0.8458 0.6763 0.6270 0.6270
free energy = -0.112231249178E+03 energy without entropy= -0.112233192986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5653723E-04 (-0.8763834E-07)
number of electron 54.0000076 magnetization 1.9156321
augmentation part 2.4007320 magnetization 0.2208387
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
2.8730 2.3713 1.8606 1.8606 1.2911 1.2911 1.0834 1.0834 0.3851 0.3851
0.8827 0.8827 0.7553 0.6599 0.6270 0.6270
free energy = -0.112231305715E+03 energy without entropy= -0.112233270591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4004686E-04 (-0.5897621E-07)
number of electron 54.0000076 magnetization 1.9154539
augmentation part 2.4007189 magnetization 0.2205707
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
3.4291 2.4191 1.8808 1.8808 1.2937 1.2937 1.3100 1.3100 0.3851 0.3851
0.8871 0.8871 0.7798 0.7798 0.6700 0.6255 0.6255
free energy = -0.112231345762E+03 energy without entropy= -0.112233329725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2978633E-04 (-0.5500360E-07)
number of electron 54.0000076 magnetization 1.9153189
augmentation part 2.4007154 magnetization 0.2204398
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
3.9940 2.4622 1.8704 1.8704 1.5124 1.5124 1.1439 1.1439 0.3851 0.3851
1.0448 0.8935 0.8935 0.7495 0.7495 0.6191 0.6516 0.6390
free energy = -0.112231375549E+03 energy without entropy= -0.112233359304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1548480E-04 (-0.3036676E-07)
number of electron 54.0000076 magnetization 1.9151719
augmentation part 2.4007194 magnetization 0.2203112
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
5.4528 2.5564 1.8713 1.8713 2.0758 1.2088 1.2088 1.3291 1.3291 0.3851
0.3851 0.8915 0.8915 0.8948 0.8014 0.6927 0.6411 0.6411 0.6176
free energy = -0.112231391033E+03 energy without entropy= -0.112233370647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1056208E-04 (-0.2710972E-07)
number of electron 54.0000076 magnetization 1.9151185
augmentation part 2.4007226 magnetization 0.2202422
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
6.3949 2.6189 1.8735 1.8735 2.1155 1.3468 1.3468 1.1825 1.1825 0.3851
0.3851 0.8925 0.8925 0.9867 0.7908 0.7908 0.6603 0.6515 0.6346 0.6080
free energy = -0.112231401596E+03 energy without entropy= -0.112233382125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 22) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3091453E-05 (-0.7028056E-08)
number of electron 54.0000076 magnetization 1.9151185
augmentation part 2.4007226 magnetization 0.2202422
free energy = -0.112231404687E+03 energy without entropy= -0.112233385341E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7067 2 -59.0003 3 -59.3975 4 -59.6508 5 -58.9253
6 -59.5678 7 -42.3607 8 -42.3973 9 -42.2576 10 -41.8942
11 -41.9938 12 -41.9253 13 -42.3973 14 -42.3978 15 -42.4024
16 -41.8742 17 -41.8978 18 -41.9341 19 -80.4975 20 -79.8280
21 -80.3207
E-fermi : -5.6019 XC(G=0): -0.2693 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4502 1.00000
2 -24.9443 1.00000
3 -23.2637 1.00000
4 -19.2670 1.00000
5 -17.1469 1.00000
6 -16.9734 1.00000
7 -16.7121 1.00000
8 -14.4174 1.00000
9 -12.8744 1.00000
10 -11.9845 1.00000
11 -11.6294 1.00000
12 -10.9819 1.00000
13 -10.9079 1.00000
14 -10.6654 1.00000
15 -10.6077 1.00000
16 -10.4718 1.00000
17 -10.4672 1.00000
18 -10.0517 1.00000
19 -9.4219 1.00000
20 -8.6019 1.00000
21 -7.9212 1.00000
22 -7.5896 1.00000
23 -7.3533 1.00000
24 -6.9762 1.00000
25 -6.8745 1.00000
26 -6.8320 1.00000
27 -6.2188 1.00006
28 -5.7404 0.95729
29 -1.9733 -0.00000
30 -0.5912 -0.00000
31 -0.4518 -0.00000
32 -0.1788 0.00000
33 -0.0806 0.00000
34 0.0789 0.00000
35 0.1221 0.00000
36 0.1747 0.00000
37 0.2588 0.00000
38 0.2701 0.00000
39 0.2805 0.00000
40 0.3144 0.00000
41 0.3395 0.00000
42 0.4064 0.00000
43 0.4651 0.00000
44 0.4933 0.00000
45 0.5237 0.00000
46 0.5329 0.00000
47 0.5529 0.00000
48 0.6006 0.00000
49 0.6104 0.00000
50 0.6382 0.00000
51 0.6895 0.00000
52 0.7137 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4194 1.00000
2 -24.9321 1.00000
3 -22.1823 1.00000
4 -19.0993 1.00000
5 -16.9582 1.00000
6 -16.7084 1.00000
7 -16.2072 1.00000
8 -14.3240 1.00000
9 -12.8325 1.00000
10 -11.9451 1.00000
11 -11.5907 1.00000
12 -10.9642 1.00000
13 -10.8908 1.00000
14 -10.6551 1.00000
15 -10.5944 1.00000
16 -10.2359 1.00000
17 -10.2315 1.00000
18 -9.9797 1.00000
19 -9.0685 1.00000
20 -8.0151 1.00000
21 -7.8009 1.00000
22 -7.3267 1.00000
23 -6.9982 1.00000
24 -6.8880 1.00000
25 -6.7439 1.00000
26 -6.0244 1.00547
27 -5.4602 0.03718
28 -3.1246 -0.00000
29 -1.7076 -0.00000
30 -0.4788 -0.00000
31 -0.3058 -0.00000
32 -0.1441 0.00000
33 -0.0521 0.00000
34 0.1103 0.00000
35 0.1858 0.00000
36 0.2225 0.00000
37 0.3204 0.00000
38 0.3386 0.00000
39 0.3695 0.00000
40 0.3818 0.00000
41 0.3973 0.00000
42 0.4884 0.00000
43 0.5124 0.00000
44 0.5586 0.00000
45 0.5799 0.00000
46 0.5816 0.00000
47 0.6025 0.00000
48 0.6635 0.00000
49 0.6990 0.00000
50 0.7063 0.00000
51 0.7561 0.00000
52 0.7813 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.635 27.402 -0.007 0.003 -0.011 -0.012 0.006 -0.020
27.402 38.246 -0.009 0.004 -0.015 -0.017 0.008 -0.028
-0.007 -0.009 4.356 0.001 0.001 8.126 0.002 0.001
0.003 0.004 0.001 4.356 -0.000 0.002 8.126 -0.000
-0.011 -0.015 0.001 -0.000 4.355 0.001 -0.000 8.125
-0.012 -0.017 8.126 0.002 0.001 15.169 0.003 0.002
0.006 0.008 0.002 8.126 -0.000 0.003 15.169 -0.000
-0.020 -0.028 0.001 -0.000 8.125 0.002 -0.000 15.168
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.007 0.004 -0.009 -0.013 0.007 -0.018
27.407 38.253 -0.009 0.005 -0.013 -0.018 0.010 -0.025
-0.007 -0.009 4.357 0.001 0.001 8.129 0.002 0.001
0.004 0.005 0.001 4.357 0.000 0.002 8.128 0.000
-0.009 -0.013 0.001 0.000 4.358 0.001 0.000 8.129
-0.013 -0.018 8.129 0.002 0.001 15.174 0.004 0.002
0.007 0.010 0.002 8.128 0.000 0.004 15.173 0.000
-0.018 -0.025 0.001 0.000 8.129 0.002 0.000 15.175
total augmentation occupancy for first ion, spin component: 1
11.893 -6.172 -0.322 0.879 0.045 0.141 -0.390 -0.026
-6.172 3.399 0.270 -0.633 0.036 -0.106 0.265 -0.002
-0.322 0.270 5.754 0.643 0.159 -1.853 -0.306 -0.057
0.879 -0.633 0.643 4.656 0.089 -0.305 -1.394 -0.050
0.045 0.036 0.159 0.089 6.134 -0.057 -0.050 -2.000
0.141 -0.106 -1.853 -0.305 -0.057 0.622 0.130 0.019
-0.390 0.265 -0.306 -1.394 -0.050 0.130 0.438 0.027
-0.026 -0.002 -0.057 -0.050 -2.000 0.019 0.027 0.682
total augmentation occupancy for first ion, spin component: 2
-0.001 -0.004 0.003 0.001 0.017 -0.001 -0.001 -0.010
-0.004 0.002 -0.001 -0.007 -0.023 0.001 0.001 0.009
0.003 -0.001 -0.010 0.002 0.006 0.000 0.001 -0.003
0.001 -0.007 0.002 -0.004 0.004 0.001 -0.004 -0.003
0.017 -0.023 0.006 0.004 0.003 -0.003 -0.003 -0.010
-0.001 0.001 0.000 0.001 -0.003 0.001 -0.001 0.001
-0.001 0.001 0.001 -0.004 -0.003 -0.001 0.002 0.001
-0.010 0.009 -0.003 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 939.95159 1885.98152 889.97480 152.68174 -247.61754 -220.37498
Hartree 1598.29705 2434.08121 1600.54835 116.30708 -212.46443 -177.19207
E(xc) -214.87566 -214.53948 -214.39387 0.01093 0.19173 -0.13313
Local -3112.40798 -4884.00512 -3051.30846 -268.76198 451.79314 395.51736
n-local -88.12270 -87.75516 -91.00647 0.17947 -4.98539 0.13729
augment 14.73777 14.14411 14.24922 -0.16656 1.68277 0.20521
Kinetic 859.51491 848.89653 847.61072 -0.58047 10.94608 1.60618
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9608685 -2.2522512 -3.3815673 -0.3298024 -0.4536322 -0.2341479
in kB -0.2618049 -0.3007088 -0.4514892 -0.0440335 -0.0605666 -0.0312622
external PRESSURE = -0.3380010 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.281E+02 0.176E+02 0.338E+02 0.317E+02 -.155E+02 -.343E+02 -.340E+01 -.189E+01 0.481E+00 -.353E-04 0.105E-03 0.373E-04
-.238E+02 0.195E+02 0.167E+03 0.203E+02 -.221E+02 -.166E+03 0.351E+01 0.258E+01 -.890E+00 0.288E-04 0.451E-04 -.423E-04
-.118E+03 -.169E+03 0.536E+02 0.118E+03 0.170E+03 -.533E+02 -.494E+00 -.718E+00 -.305E+00 0.204E-04 0.147E-04 -.276E-04
0.855E+02 0.182E+03 -.973E+02 -.881E+02 -.187E+03 0.102E+03 0.261E+01 0.452E+01 -.454E+01 -.705E-04 -.313E-04 0.768E-04
0.174E+02 0.190E+01 0.919E+00 -.175E+02 -.198E+01 -.915E+00 0.118E+00 0.111E+00 -.287E-01 0.480E-04 0.357E-04 -.811E-05
0.177E+03 -.143E+03 0.329E+02 -.182E+03 0.147E+03 -.356E+02 0.452E+01 -.392E+01 0.285E+01 -.344E-04 -.333E-05 0.238E-04
-.155E+02 0.206E+02 0.799E+02 0.164E+02 -.229E+02 -.850E+02 -.659E+00 0.214E+01 0.519E+01 0.854E-05 0.670E-05 -.924E-05
-.515E+02 -.457E+02 0.422E+02 0.548E+02 0.484E+02 -.455E+02 -.368E+01 -.268E+01 0.333E+01 0.236E-05 -.861E-05 -.288E-05
-.145E+02 -.598E+02 -.408E+02 0.137E+02 0.620E+02 0.457E+02 0.110E+01 -.236E+01 -.507E+01 -.374E-05 -.141E-05 -.318E-07
-.304E+02 0.759E+02 -.194E+02 0.340E+02 -.805E+02 0.202E+02 -.356E+01 0.442E+01 -.734E+00 0.643E-06 -.825E-05 0.220E-05
0.247E+02 0.599E+01 -.737E+02 -.256E+02 -.353E+01 0.786E+02 0.880E+00 -.251E+01 -.494E+01 -.413E-05 0.121E-04 -.134E-05
0.675E+02 0.477E+02 0.129E+02 -.724E+02 -.497E+02 -.148E+02 0.490E+01 0.201E+01 0.198E+01 -.118E-04 0.318E-05 -.431E-05
-.346E+02 0.302E+02 -.161E+01 0.392E+02 -.336E+02 0.184E+01 -.462E+01 0.346E+01 -.227E+00 -.159E-05 0.250E-04 -.264E-05
0.241E+02 -.109E+02 0.444E+02 -.265E+02 0.122E+02 -.495E+02 0.240E+01 -.127E+01 0.511E+01 0.222E-04 0.841E-05 0.136E-04
0.215E+02 -.205E+02 -.418E+02 -.235E+02 0.229E+02 0.466E+02 0.207E+01 -.239E+01 -.485E+01 0.218E-04 0.547E-05 -.168E-04
0.827E+02 0.105E+02 0.750E+01 -.878E+02 -.132E+02 -.799E+01 0.493E+01 0.272E+01 0.440E+00 -.879E-06 0.856E-05 0.331E-06
0.311E+02 -.720E+02 -.365E+02 -.320E+02 0.768E+02 0.399E+02 0.737E+00 -.465E+01 -.326E+01 -.544E-05 -.204E-04 -.109E-04
0.154E+02 -.445E+02 0.625E+02 -.138E+02 0.462E+02 -.677E+02 -.165E+01 -.168E+01 0.509E+01 -.141E-04 -.568E-05 0.163E-04
0.209E+02 0.165E+03 0.183E+03 -.189E+02 -.172E+03 -.218E+03 -.210E+01 0.662E+01 0.340E+02 -.148E-03 0.127E-03 0.282E-04
-.288E+03 0.487E+02 -.165E+03 0.319E+03 -.491E+02 0.179E+03 -.302E+02 0.190E+00 -.143E+02 -.663E-04 -.708E-05 0.193E-03
0.658E+02 -.667E+02 -.229E+03 -.590E+02 0.649E+02 0.264E+03 -.679E+01 0.174E+01 -.349E+02 -.738E-04 0.880E-04 0.684E-04
-----------------------------------------------------------------------------------------------
0.294E+02 -.640E+01 0.155E+02 0.284E-13 0.568E-13 -.568E-13 -.294E+02 0.643E+01 -.155E+02 -.318E-03 0.399E-03 0.334E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.03653 9.99943 10.47188 0.207613 0.209333 -0.051820
6.69731 10.90953 8.99405 0.007416 -0.020912 -0.007362
7.29013 12.07987 9.33443 0.097816 0.237348 -0.004104
4.83442 7.65796 11.08607 -0.034284 -0.011991 -0.091041
24.48537 9.99576 9.67241 0.048648 0.023963 -0.023993
4.02827 11.76944 10.67127 -0.151848 0.023124 0.122975
6.83912 10.49553 7.98932 0.232470 -0.134934 0.137777
7.99464 12.61203 8.67872 -0.317678 0.064790 -0.032186
7.08235 12.53821 10.31427 0.304264 -0.149853 -0.156312
5.51660 6.81272 11.23029 0.102628 -0.127394 0.106320
4.66900 8.16400 12.05218 -0.059908 -0.050876 -0.030901
3.87973 7.26990 10.70228 -0.059153 0.027670 0.055501
25.35695 9.34391 9.71537 -0.053305 0.018356 0.001570
24.03294 10.23572 8.71148 0.006794 -0.022655 0.041441
24.09693 10.44497 10.58451 -0.001082 -0.025411 -0.021060
3.07168 11.23861 10.58256 -0.174974 -0.039740 -0.048576
3.88516 12.65990 11.29161 -0.112804 0.181678 0.057770
4.36058 12.08822 9.67060 -0.029365 0.004830 -0.049145
5.38881 8.53736 10.10437 -0.096097 0.088737 -0.053085
7.48671 9.95148 11.24228 0.035011 -0.203139 0.023384
4.99459 10.95458 11.32103 0.047839 -0.092925 0.022846
-----------------------------------------------------------------------------------
total drift: -0.009000 0.025844 -0.018724
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2314046870 eV
energy without entropy= -112.2333853415 energy(sigma->0) = -112.23206491
d Force = 0.2746237E-01[ 0.785E-02, 0.471E-01] d Energy = 0.2743954E-01 0.228E-04
d Force = 0.5783744E+01[ 0.599E+01, 0.558E+01] d Ewald = 0.5784125E+01-0.381E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.027440 1 .order -0.027462 -0.047079 -0.007845
(g-gl).g = 0.966E-01 g.g = 0.993E-01 gl.gl = 0.119E+00
g(Force) = 0.993E-01 g(Stress)= 0.000E+00 ortho = 0.184E-02
gamma = 0.81426
trial = 0.46700
opt step = 0.56039 (harmonic = 0.56039) maximal distance =0.03721615
next E = -112.232212 (d E = -0.02825)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5077924E-03 (-0.5605631E-01)
number of electron 54.0000070 magnetization 1.9141310
augmentation part 2.4001649 magnetization 0.2311339
free energy = -0.112230893803E+03 energy without entropy= -0.112231357667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.3478999E-03 (-0.1251225E-02)
number of electron 54.0000070 magnetization 1.9146653
augmentation part 2.3988123 magnetization 0.2077476
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5488
0.5488
free energy = -0.112230545903E+03 energy without entropy= -0.112235191094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1291432E-02 (-0.6348691E-04)
number of electron 54.0000070 magnetization 1.9147381
augmentation part 2.3999577 magnetization 0.2192422
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
0.8543 0.5636
free energy = -0.112231837335E+03 energy without entropy= -0.112234093515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7503063E-04 (-0.2201606E-04)
number of electron 54.0000070 magnetization 1.9139528
augmentation part 2.4008699 magnetization 0.2355486
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
0.7951 0.7243 0.7243
free energy = -0.112231912366E+03 energy without entropy= -0.112231641070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4627312E-04 (-0.3166275E-04)
number of electron 54.0000070 magnetization 1.9142004
augmentation part 2.3983776 magnetization 0.2034313
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
1.9873 0.7302 0.4328 0.4328
free energy = -0.112231866093E+03 energy without entropy= -0.112237170124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7651542E-04 (-0.1349110E-04)
number of electron 54.0000070 magnetization 1.9142209
augmentation part 2.3993206 magnetization 0.2160379
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
2.0364 0.9491 0.6783 0.4339 0.4339
free energy = -0.112231942608E+03 energy without entropy= -0.112234933348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9330914E-04 (-0.4287266E-05)
number of electron 54.0000070 magnetization 1.9141561
augmentation part 2.3998584 magnetization 0.2217004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
2.0352 0.9633 0.9633 0.4277 0.4277 0.6393
free energy = -0.112232035917E+03 energy without entropy= -0.112234086514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5821959E-04 (-0.6193709E-06)
number of electron 54.0000070 magnetization 1.9141274
augmentation part 2.3997863 magnetization 0.2207850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
2.1217 1.1011 1.1011 0.4275 0.4275 0.7351 0.6456
free energy = -0.112232094137E+03 energy without entropy= -0.112234278088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1724380E-04 (-0.2201529E-06)
number of electron 54.0000070 magnetization 1.9140844
augmentation part 2.3997931 magnetization 0.2208294
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
2.0893 1.5133 1.5133 0.4270 0.4270 0.9145 0.7303 0.6321
free energy = -0.112232111381E+03 energy without entropy= -0.112234266434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1512214E-04 (-0.8602881E-07)
number of electron 54.0000070 magnetization 1.9139901
augmentation part 2.3997791 magnetization 0.2205207
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
2.0653 1.9339 1.9339 0.4269 0.4269 0.9435 0.9435 0.6800 0.6443
free energy = -0.112232126503E+03 energy without entropy= -0.112234319364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3511058E-04 (-0.1325896E-06)
number of electron 54.0000070 magnetization 1.9139657
augmentation part 2.3997784 magnetization 0.2203476
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
2.2450 1.7265 1.7265 1.1695 1.1695 0.4269 0.4269 0.8089 0.6258 0.6934
free energy = -0.112232161613E+03 energy without entropy= -0.112234374669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9241964E-05 (-0.7132487E-07)
number of electron 54.0000070 magnetization 1.9139657
augmentation part 2.3997784 magnetization 0.2203476
free energy = -0.112232170855E+03 energy without entropy= -0.112234359495E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7064 2 -58.9929 3 -59.3929 4 -59.6561 5 -58.9327
6 -59.5644 7 -42.3678 8 -42.3639 9 -42.2441 10 -41.8830
11 -41.9802 12 -41.9125 13 -42.4008 14 -42.4006 15 -42.4018
16 -41.8878 17 -41.9041 18 -41.9460 19 -80.4981 20 -79.8318
21 -80.3120
E-fermi : -5.6079 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 -25.4444 1.00000
2 -24.9342 1.00000
3 -23.2636 1.00000
4 -19.2685 1.00000
5 -17.1494 1.00000
6 -16.9666 1.00000
7 -16.7111 1.00000
8 -14.4036 1.00000
9 -12.8679 1.00000
10 -11.9749 1.00000
11 -11.6204 1.00000
12 -10.9790 1.00000
13 -10.9047 1.00000
14 -10.6602 1.00000
15 -10.6067 1.00000
16 -10.4729 1.00000
17 -10.4706 1.00000
18 -10.0562 1.00000
19 -9.4130 1.00000
20 -8.5999 1.00000
21 -7.9213 1.00000
22 -7.5900 1.00000
23 -7.3513 1.00000
24 -6.9780 1.00000
25 -6.8732 1.00000
26 -6.8361 1.00000
27 -6.2176 1.00007
28 -5.7460 0.95663
29 -1.9558 -0.00000
30 -0.5920 -0.00000
31 -0.4511 -0.00000
32 -0.1761 0.00000
33 -0.0820 0.00000
34 0.0854 0.00000
35 0.1323 0.00000
36 0.1882 0.00000
37 0.2704 0.00000
38 0.2824 0.00000
39 0.2999 0.00000
40 0.3271 0.00000
41 0.3456 0.00000
42 0.4126 0.00000
43 0.4789 0.00000
44 0.5068 0.00000
45 0.5398 0.00000
46 0.5444 0.00000
47 0.5646 0.00000
48 0.6065 0.00000
49 0.6246 0.00000
50 0.6501 0.00000
51 0.7083 0.00000
52 0.7359 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4134 1.00000
2 -24.9223 1.00000
3 -22.1787 1.00000
4 -19.1027 1.00000
5 -16.9514 1.00000
6 -16.7074 1.00000
7 -16.2101 1.00000
8 -14.3110 1.00000
9 -12.8258 1.00000
10 -11.9357 1.00000
11 -11.5814 1.00000
12 -10.9614 1.00000
13 -10.8874 1.00000
14 -10.6504 1.00000
15 -10.5929 1.00000
16 -10.2371 1.00000
17 -10.2350 1.00000
18 -9.9841 1.00000
19 -9.0582 1.00000
20 -8.0075 1.00000
21 -7.8039 1.00000
22 -7.3287 1.00000
23 -6.9970 1.00000
24 -6.8856 1.00000
25 -6.7425 1.00000
26 -6.0236 1.00615
27 -5.4661 0.03715
28 -3.1305 -0.00000
29 -1.6940 -0.00000
30 -0.4742 -0.00000
31 -0.3080 -0.00000
32 -0.1362 0.00000
33 -0.0382 0.00000
34 0.1148 0.00000
35 0.1826 0.00000
36 0.2186 0.00000
37 0.3148 0.00000
38 0.3389 0.00000
39 0.3516 0.00000
40 0.3881 0.00000
41 0.4021 0.00000
42 0.4894 0.00000
43 0.5126 0.00000
44 0.5681 0.00000
45 0.5737 0.00000
46 0.5909 0.00000
47 0.6035 0.00000
48 0.6620 0.00000
49 0.6788 0.00000
50 0.6994 0.00000
51 0.7471 0.00000
52 0.7714 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.635 27.401 -0.007 0.003 -0.011 -0.012 0.006 -0.020
27.401 38.245 -0.009 0.004 -0.015 -0.017 0.008 -0.027
-0.007 -0.009 4.356 0.001 0.001 8.126 0.002 0.001
0.003 0.004 0.001 4.356 0.000 0.002 8.126 0.000
-0.011 -0.015 0.001 0.000 4.355 0.001 0.000 8.125
-0.012 -0.017 8.126 0.002 0.001 15.169 0.003 0.002
0.006 0.008 0.002 8.126 0.000 0.003 15.168 0.000
-0.020 -0.027 0.001 0.000 8.125 0.002 0.000 15.168
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.007 0.004 -0.009 -0.013 0.007 -0.018
27.407 38.252 -0.009 0.005 -0.013 -0.018 0.010 -0.024
-0.007 -0.009 4.357 0.001 0.001 8.129 0.002 0.001
0.004 0.005 0.001 4.357 0.000 0.002 8.128 0.000
-0.009 -0.013 0.001 0.000 4.357 0.001 0.000 8.129
-0.013 -0.018 8.129 0.002 0.001 15.174 0.004 0.002
0.007 0.010 0.002 8.128 0.000 0.004 15.172 0.001
-0.018 -0.024 0.001 0.000 8.129 0.002 0.001 15.175
total augmentation occupancy for first ion, spin component: 1
11.873 -6.160 -0.340 0.880 0.033 0.148 -0.390 -0.020
-6.160 3.393 0.281 -0.634 0.044 -0.110 0.264 -0.005
-0.340 0.281 5.745 0.650 0.163 -1.849 -0.309 -0.058
0.880 -0.634 0.650 4.655 0.096 -0.308 -1.394 -0.053
0.033 0.044 0.163 0.096 6.120 -0.058 -0.053 -1.994
0.148 -0.110 -1.849 -0.308 -0.058 0.621 0.130 0.020
-0.390 0.264 -0.309 -1.394 -0.053 0.130 0.438 0.028
-0.020 -0.005 -0.058 -0.053 -1.994 0.020 0.028 0.680
total augmentation occupancy for first ion, spin component: 2
-0.001 -0.004 0.003 0.000 0.017 -0.001 -0.000 -0.010
-0.004 0.002 -0.001 -0.006 -0.023 0.001 0.001 0.009
0.003 -0.001 -0.010 0.002 0.006 0.000 0.001 -0.003
0.000 -0.006 0.002 -0.004 0.005 0.001 -0.004 -0.003
0.017 -0.023 0.006 0.005 0.003 -0.003 -0.003 -0.010
-0.001 0.001 0.000 0.001 -0.003 0.001 -0.001 0.001
-0.000 0.001 0.001 -0.004 -0.003 -0.001 0.002 0.001
-0.010 0.009 -0.003 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 938.19327 1884.76081 891.74872 152.72366 -246.23119 -219.13753
Hartree 1597.27551 2432.73055 1601.85370 116.07686 -211.69625 -176.45754
E(xc) -214.85629 -214.51543 -214.37005 0.01105 0.19307 -0.13150
Local -3109.75517 -4881.37388 -3054.35856 -268.41277 449.71242 393.58447
n-local -88.09051 -87.73831 -90.92722 0.19607 -4.96956 0.12879
augment 14.73390 14.14563 14.23470 -0.17308 1.68409 0.20824
Kinetic 859.49611 848.85066 847.31218 -0.69805 10.88719 1.62894
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0590376 -2.1958282 -3.5623899 -0.2762527 -0.4202354 -0.1761376
in kB -0.2749119 -0.2931755 -0.4756317 -0.0368838 -0.0561076 -0.0235170
external PRESSURE = -0.3479064 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.171E+02 0.338E+02 0.321E+02 -.150E+02 -.343E+02 -.334E+01 -.181E+01 0.468E+00 0.305E-03 -.149E-03 -.378E-03
-.242E+02 0.200E+02 0.166E+03 0.207E+02 -.226E+02 -.165E+03 0.345E+01 0.252E+01 -.843E+00 0.182E-03 -.354E-03 -.810E-04
-.118E+03 -.169E+03 0.537E+02 0.118E+03 0.170E+03 -.534E+02 -.468E+00 -.653E+00 -.311E+00 -.157E-03 -.419E-03 -.219E-03
0.854E+02 0.182E+03 -.975E+02 -.881E+02 -.187E+03 0.102E+03 0.259E+01 0.451E+01 -.455E+01 -.160E-03 -.630E-03 0.109E-03
0.178E+02 0.236E+01 0.841E+00 -.179E+02 -.246E+01 -.828E+00 0.142E+00 0.150E+00 -.290E-01 0.432E-03 0.497E-03 -.850E-04
0.177E+03 -.143E+03 0.331E+02 -.181E+03 0.147E+03 -.358E+02 0.454E+01 -.393E+01 0.287E+01 -.556E-03 0.156E-03 -.343E-03
-.155E+02 0.209E+02 0.799E+02 0.164E+02 -.232E+02 -.850E+02 -.652E+00 0.217E+01 0.520E+01 0.290E-04 -.104E-03 0.474E-04
-.512E+02 -.457E+02 0.421E+02 0.545E+02 0.484E+02 -.453E+02 -.364E+01 -.268E+01 0.330E+01 -.417E-04 -.105E-03 0.208E-04
-.144E+02 -.598E+02 -.407E+02 0.137E+02 0.620E+02 0.456E+02 0.110E+01 -.236E+01 -.505E+01 -.201E-04 -.458E-04 -.104E-03
-.305E+02 0.759E+02 -.192E+02 0.341E+02 -.804E+02 0.200E+02 -.357E+01 0.440E+01 -.711E+00 0.375E-04 -.101E-03 -.669E-04
0.246E+02 0.616E+01 -.736E+02 -.256E+02 -.375E+01 0.785E+02 0.874E+00 -.248E+01 -.492E+01 -.434E-04 -.583E-04 -.140E-04
0.673E+02 0.478E+02 0.129E+02 -.722E+02 -.497E+02 -.148E+02 0.487E+01 0.202E+01 0.198E+01 -.499E-04 -.759E-04 -.464E-04
-.347E+02 0.300E+02 -.159E+01 0.393E+02 -.334E+02 0.182E+01 -.464E+01 0.344E+01 -.226E+00 -.713E-04 0.248E-03 -.275E-04
0.240E+02 -.111E+02 0.444E+02 -.264E+02 0.123E+02 -.495E+02 0.239E+01 -.129E+01 0.510E+01 0.190E-03 0.722E-04 0.166E-03
0.213E+02 -.207E+02 -.417E+02 -.234E+02 0.230E+02 0.465E+02 0.205E+01 -.241E+01 -.484E+01 0.178E-03 0.326E-04 -.194E-03
0.827E+02 0.106E+02 0.748E+01 -.879E+02 -.134E+02 -.797E+01 0.494E+01 0.275E+01 0.436E+00 -.147E-03 0.615E-05 -.547E-04
0.311E+02 -.720E+02 -.366E+02 -.319E+02 0.769E+02 0.400E+02 0.722E+00 -.465E+01 -.328E+01 -.130E-03 0.459E-04 -.493E-04
0.153E+02 -.445E+02 0.626E+02 -.137E+02 0.462E+02 -.677E+02 -.166E+01 -.167E+01 0.510E+01 -.846E-04 0.119E-04 -.635E-04
0.216E+02 0.165E+03 0.184E+03 -.198E+02 -.171E+03 -.218E+03 -.195E+01 0.658E+01 0.341E+02 0.207E-03 -.386E-03 -.618E-03
-.288E+03 0.488E+02 -.165E+03 0.318E+03 -.492E+02 0.180E+03 -.301E+02 0.232E+00 -.144E+02 0.778E-03 -.110E-02 -.600E-03
0.657E+02 -.671E+02 -.229E+03 -.589E+02 0.653E+02 0.264E+03 -.674E+01 0.165E+01 -.349E+02 -.298E-03 -.257E-03 -.537E-03
-----------------------------------------------------------------------------------------------
0.291E+02 -.647E+01 0.155E+02 -.426E-13 0.114E-12 0.000E+00 -.291E+02 0.649E+01 -.155E+02 0.580E-03 -.272E-02 -.314E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.03606 10.00023 10.47315 0.222458 0.242766 -0.045562
6.70057 10.90872 8.99357 -0.053276 -0.105858 0.041156
7.29049 12.07842 9.33223 0.194514 0.389553 -0.018950
4.83440 7.65994 11.08506 -0.050228 -0.044604 -0.077163
24.48332 9.99291 9.67265 0.051287 0.043918 -0.015700
4.02664 11.77022 10.67131 -0.090927 -0.009588 0.173705
6.84055 10.49019 7.99177 0.242194 -0.140028 0.100390
7.99500 12.61522 8.67453 -0.383057 0.008166 0.028771
7.08127 12.53793 10.31246 0.314862 -0.162186 -0.184759
5.51966 6.81512 11.22584 0.076952 -0.100414 0.112461
4.66888 8.16453 12.05426 -0.050038 -0.075437 -0.091966
3.87955 7.26886 10.70028 -0.021327 0.048634 0.080741
25.35784 9.34465 9.71525 -0.061261 0.017956 0.001084
24.03356 10.23667 8.71110 0.007720 -0.028843 0.049341
24.09752 10.44603 10.58472 0.003331 -0.038020 -0.038564
3.07251 11.23743 10.58373 -0.212506 -0.046907 -0.053155
3.88582 12.65913 11.29344 -0.130845 0.200516 0.051295
4.35981 12.08739 9.67151 -0.024420 0.018287 -0.073138
5.38592 8.54060 10.10244 -0.107799 0.075257 -0.040720
7.48434 9.94919 11.24848 0.020040 -0.202477 0.009678
4.99412 10.95575 11.32320 0.052328 -0.090692 -0.008945
-----------------------------------------------------------------------------------
total drift: -0.005248 0.026064 -0.014559
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2321708553 eV
energy without entropy= -112.2343594951 energy(sigma->0) = -112.23290040
d Force = 0.7917090E-03[ 0.146E-04, 0.157E-02] d Energy = 0.7661684E-03 0.255E-04
d Force = 0.1205089E+01[ 0.121E+01, 0.120E+01] d Ewald = 0.1205093E+01-0.328E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7045070E-02 (-0.4804628E+00)
number of electron 54.0000045 magnetization 1.9116950
augmentation part 2.3987642 magnetization 0.2473193
free energy = -0.112239206684E+03 energy without entropy= -0.112238008284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2773466E-03 (-0.1044739E-01)
number of electron 54.0000046 magnetization 1.9125077
augmentation part 2.3952376 magnetization 0.2030687
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
0.6109
free energy = -0.112238929337E+03 energy without entropy= -0.112246819463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8813964E-02 (-0.3980091E-03)
number of electron 54.0000046 magnetization 1.9142616
augmentation part 2.3954799 magnetization 0.2060254
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
1.2288 0.7108
free energy = -0.112247743302E+03 energy without entropy= -0.112253676487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1736571E-02 (-0.4943203E-03)
number of electron 54.0000045 magnetization 1.9130779
augmentation part 2.4049527 magnetization 0.3408544
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
1.1490 0.6521 0.1247
free energy = -0.112249479873E+03 energy without entropy= -0.112235182431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2790997E-02 (-0.1301958E-03)
number of electron 54.0000045 magnetization 1.9119093
augmentation part 2.4006911 magnetization 0.2818593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
1.9697 0.7250 0.3967 0.3967
free energy = -0.112246688876E+03 energy without entropy= -0.112240747194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6036825E-03 (-0.1413486E-03)
number of electron 54.0000046 magnetization 1.9117972
augmentation part 2.3955519 magnetization 0.2146415
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
1.9488 1.0020 0.6689 0.3824 0.3824
free energy = -0.112247292559E+03 energy without entropy= -0.112251818599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1888465E-02 (-0.1781902E-04)
number of electron 54.0000046 magnetization 1.9113681
augmentation part 2.3963940 magnetization 0.2223123
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9326
2.0746 1.0524 1.0524 0.6495 0.3833 0.3833
free energy = -0.112249181024E+03 energy without entropy= -0.112252414282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1498075E-03 (-0.5180290E-05)
number of electron 54.0000046 magnetization 1.9112082
augmentation part 2.3963510 magnetization 0.2201168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9828
2.3395 1.1968 1.1968 0.3826 0.3826 0.6501 0.7310
free energy = -0.112249330831E+03 energy without entropy= -0.112253178732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9299355E-04 (-0.1284906E-05)
number of electron 54.0000046 magnetization 1.9111162
augmentation part 2.3963334 magnetization 0.2208677
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
2.3502 1.1508 1.1508 0.3832 0.3832 0.7610 0.7610 0.6342
free energy = -0.112249423825E+03 energy without entropy= -0.112253112472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5010469E-04 (-0.3790246E-06)
number of electron 54.0000046 magnetization 1.9110443
augmentation part 2.3963709 magnetization 0.2211375
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9566
2.3482 1.1004 1.1004 0.9945 0.9945 0.3830 0.3830 0.6526 0.6526
free energy = -0.112249473930E+03 energy without entropy= -0.112253088035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2941992E-04 (-0.1530189E-06)
number of electron 54.0000046 magnetization 1.9108893
augmentation part 2.3963967 magnetization 0.2210189
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
2.3326 1.5744 1.5744 1.1203 1.1203 0.3831 0.3831 0.8792 0.6281 0.6990
free energy = -0.112249503350E+03 energy without entropy= -0.112253105223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5679246E-04 (-0.2108516E-06)
number of electron 54.0000046 magnetization 1.9106229
augmentation part 2.3963929 magnetization 0.2207372
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
2.4103 1.8458 1.8458 1.2063 1.2063 0.3831 0.3831 0.8849 0.8849 0.6635
0.6223
free energy = -0.112249560142E+03 energy without entropy= -0.112253154504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7596929E-04 (-0.2726218E-06)
number of electron 54.0000046 magnetization 1.9105694
augmentation part 2.3963976 magnetization 0.2206858
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
2.5606 1.8105 1.8105 1.3197 1.3197 0.9752 0.9752 0.3831 0.3831 0.7351
0.6498 0.6268
free energy = -0.112249636111E+03 energy without entropy= -0.112253233926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1130583E-04 (-0.7268478E-07)
number of electron 54.0000046 magnetization 1.9104976
augmentation part 2.3964181 magnetization 0.2206817
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.5780 1.7885 1.7885 1.4863 1.1444 1.1444 0.3831 0.3831 0.9058 0.9058
0.7479 0.6380 0.6278
free energy = -0.112249647417E+03 energy without entropy= -0.112253238479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1430959E-04 (-0.3041905E-07)
number of electron 54.0000046 magnetization 1.9102688
augmentation part 2.3964212 magnetization 0.2204369
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
2.6447 2.0328 1.7770 1.7770 1.3042 1.3042 0.3831 0.3831 0.9162 0.9162
0.8764 0.7026 0.6284 0.6332
free energy = -0.112249661727E+03 energy without entropy= -0.112253262685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4036063E-04 (-0.1001794E-06)
number of electron 54.0000046 magnetization 1.9101293
augmentation part 2.3964137 magnetization 0.2203181
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
3.3727 2.3981 1.7251 1.7251 1.3162 1.1939 1.1939 0.9495 0.9495 0.3831
0.3831 0.7927 0.6609 0.6197 0.6434
free energy = -0.112249702087E+03 energy without entropy= -0.112253318836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1841106E-04 (-0.6076890E-07)
number of electron 54.0000046 magnetization 1.9100388
augmentation part 2.3964106 magnetization 0.2202255
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
3.9448 2.4693 1.7348 1.7348 1.3509 1.3509 0.3831 0.3831 0.9775 0.9775
0.9683 0.9683 0.7563 0.6516 0.6263 0.6263
free energy = -0.112249720498E+03 energy without entropy= -0.112253343680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9820466E-05 (-0.2462772E-07)
number of electron 54.0000046 magnetization 1.9100388
augmentation part 2.3964106 magnetization 0.2202255
free energy = -0.112249730319E+03 energy without entropy= -0.112253351918E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6921 2 -59.0086 3 -59.4046 4 -59.6424 5 -58.9528
6 -59.5746 7 -42.4067 8 -42.4255 9 -42.3152 10 -41.8017
11 -41.9167 12 -41.8813 13 -42.4267 14 -42.4208 15 -42.4089
16 -41.8985 17 -41.9088 18 -41.9269 19 -80.4533 20 -79.8333
21 -80.2907
E-fermi : -5.6286 XC(G=0): -0.2732 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3896 1.00000
2 -24.8754 1.00000
3 -23.2625 1.00000
4 -19.2585 1.00000
5 -17.1688 1.00000
6 -16.9215 1.00000
7 -16.6831 1.00000
8 -14.4528 1.00000
9 -12.8392 1.00000
10 -11.9585 1.00000
11 -11.5953 1.00000
12 -10.9474 1.00000
13 -10.8746 1.00000
14 -10.6329 1.00000
15 -10.5685 1.00000
16 -10.4933 1.00000
17 -10.4829 1.00000
18 -10.0562 1.00000
19 -9.4209 1.00000
20 -8.5871 1.00000
21 -7.9226 1.00000
22 -7.5794 1.00000
23 -7.3516 1.00000
24 -6.9830 1.00000
25 -6.8649 1.00000
26 -6.8323 1.00000
27 -6.2023 1.00019
28 -5.7656 0.95451
29 -1.9977 -0.00000
30 -0.5991 -0.00000
31 -0.4513 -0.00000
32 -0.1754 0.00000
33 -0.0868 0.00000
34 0.0797 0.00000
35 0.1210 0.00000
36 0.1773 0.00000
37 0.2525 0.00000
38 0.2681 0.00000
39 0.2811 0.00000
40 0.3142 0.00000
41 0.3389 0.00000
42 0.4032 0.00000
43 0.4621 0.00000
44 0.5006 0.00000
45 0.5228 0.00000
46 0.5291 0.00000
47 0.5438 0.00000
48 0.5915 0.00000
49 0.5999 0.00000
50 0.6392 0.00000
51 0.6911 0.00000
52 0.7086 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3571 1.00000
2 -24.8627 1.00000
3 -22.1782 1.00000
4 -19.0961 1.00000
5 -16.9061 1.00000
6 -16.6796 1.00000
7 -16.2314 1.00000
8 -14.3611 1.00000
9 -12.7961 1.00000
10 -11.9156 1.00000
11 -11.5615 1.00000
12 -10.9294 1.00000
13 -10.8577 1.00000
14 -10.6226 1.00000
15 -10.5543 1.00000
16 -10.2577 1.00000
17 -10.2473 1.00000
18 -9.9901 1.00000
19 -9.0650 1.00000
20 -7.9916 1.00000
21 -7.7871 1.00000
22 -7.3184 1.00000
23 -7.0177 1.00000
24 -6.8601 1.00000
25 -6.7337 1.00000
26 -6.0161 1.00972
27 -5.4859 0.03558
28 -3.1512 -0.00000
29 -1.7382 -0.00000
30 -0.4764 -0.00000
31 -0.3184 -0.00000
32 -0.1395 0.00000
33 -0.0536 0.00000
34 0.1124 0.00000
35 0.1841 0.00000
36 0.2230 0.00000
37 0.3145 0.00000
38 0.3336 0.00000
39 0.3604 0.00000
40 0.3797 0.00000
41 0.3952 0.00000
42 0.4926 0.00000
43 0.5130 0.00000
44 0.5605 0.00000
45 0.5670 0.00000
46 0.5810 0.00000
47 0.6034 0.00000
48 0.6601 0.00000
49 0.6840 0.00000
50 0.7030 0.00000
51 0.7519 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
19.633 27.399 -0.006 0.003 -0.010 -0.011 0.005 -0.019
27.399 38.241 -0.008 0.004 -0.014 -0.015 0.007 -0.026
-0.006 -0.008 4.355 0.001 0.001 8.125 0.002 0.001
0.003 0.004 0.001 4.355 0.000 0.002 8.125 0.000
-0.010 -0.014 0.001 0.000 4.355 0.001 0.000 8.125
-0.011 -0.015 8.125 0.002 0.001 15.167 0.003 0.002
0.005 0.007 0.002 8.125 0.000 0.003 15.167 0.000
-0.019 -0.026 0.001 0.000 8.125 0.002 0.000 15.167
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.006 0.004 -0.009 -0.011 0.007 -0.017
27.404 38.249 -0.008 0.005 -0.012 -0.016 0.009 -0.023
-0.006 -0.008 4.357 0.001 0.000 8.128 0.002 0.001
0.004 0.005 0.001 4.356 0.000 0.002 8.127 0.000
-0.009 -0.012 0.000 0.000 4.357 0.001 0.000 8.128
-0.011 -0.016 8.128 0.002 0.001 15.173 0.004 0.002
0.007 0.009 0.002 8.127 0.000 0.004 15.171 0.001
-0.017 -0.023 0.001 0.000 8.128 0.002 0.001 15.174
total augmentation occupancy for first ion, spin component: 1
11.836 -6.137 -0.312 0.900 0.046 0.138 -0.400 -0.024
-6.137 3.378 0.264 -0.647 0.037 -0.104 0.270 -0.003
-0.312 0.264 5.657 0.624 0.134 -1.815 -0.299 -0.047
0.900 -0.647 0.624 4.705 0.105 -0.298 -1.412 -0.057
0.046 0.037 0.134 0.105 6.120 -0.047 -0.058 -1.994
0.138 -0.104 -1.815 -0.298 -0.047 0.608 0.127 0.015
-0.400 0.270 -0.299 -1.412 -0.058 0.127 0.445 0.030
-0.024 -0.003 -0.047 -0.057 -1.994 0.015 0.030 0.680
total augmentation occupancy for first ion, spin component: 2
-0.001 -0.004 0.003 0.000 0.017 -0.001 -0.000 -0.010
-0.004 0.002 -0.001 -0.006 -0.023 0.001 0.001 0.009
0.003 -0.001 -0.010 0.002 0.005 0.000 0.001 -0.003
0.000 -0.006 0.002 -0.003 0.005 0.001 -0.004 -0.003
0.017 -0.023 0.005 0.005 0.003 -0.003 -0.003 -0.010
-0.001 0.001 0.000 0.001 -0.003 0.001 -0.001 0.001
-0.000 0.001 0.001 -0.004 -0.003 -0.001 0.002 0.001
-0.010 0.009 -0.003 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 934.80039 1878.07467 895.94441 151.38030 -244.35834 -216.92347
Hartree 1594.36943 2428.56567 1603.64153 115.53502 -209.68379 -174.37639
E(xc) -214.79027 -214.43149 -214.29255 0.00900 0.19548 -0.12655
Local -3103.41241 -4870.90419 -3060.23830 -266.43813 445.69710 389.13269
n-local -87.86345 -87.77595 -90.71421 0.16441 -5.01823 0.11568
augment 14.70681 14.15655 14.23151 -0.18802 1.69683 0.22160
Kinetic 858.88678 848.56856 846.81878 -0.82514 11.00953 1.65302
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3585749 -2.8020447 -3.6646882 -0.3625631 -0.4614307 -0.3034322
in kB -0.3149046 -0.3741144 -0.4892900 -0.0484075 -0.0616078 -0.0405127
external PRESSURE = -0.3927697 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.297E+02 0.158E+02 0.343E+02 0.332E+02 -.138E+02 -.347E+02 -.346E+01 -.189E+01 0.415E+00 -.227E-03 0.152E-03 -.343E-03
-.257E+02 0.195E+02 0.165E+03 0.224E+02 -.218E+02 -.164E+03 0.344E+01 0.260E+01 -.775E+00 0.383E-04 0.297E-03 -.317E-03
-.117E+03 -.168E+03 0.543E+02 0.118E+03 0.169E+03 -.541E+02 -.592E+00 -.835E+00 -.361E+00 0.173E-03 0.233E-03 -.193E-03
0.847E+02 0.183E+03 -.973E+02 -.873E+02 -.187E+03 0.102E+03 0.258E+01 0.447E+01 -.448E+01 0.127E-03 0.277E-03 -.276E-03
0.186E+02 0.332E+01 0.658E+00 -.187E+02 -.345E+01 -.618E+00 0.179E+00 0.241E+00 -.152E-01 0.151E-03 0.213E-03 -.198E-04
0.176E+03 -.142E+03 0.326E+02 -.181E+03 0.146E+03 -.352E+02 0.463E+01 -.393E+01 0.278E+01 0.697E-04 0.205E-03 -.162E-03
-.159E+02 0.217E+02 0.796E+02 0.168E+02 -.241E+02 -.848E+02 -.675E+00 0.227E+01 0.521E+01 0.464E-04 0.452E-04 -.800E-04
-.507E+02 -.460E+02 0.425E+02 0.540E+02 0.488E+02 -.459E+02 -.362E+01 -.274E+01 0.338E+01 0.872E-04 0.538E-04 -.522E-04
-.144E+02 -.595E+02 -.410E+02 0.135E+02 0.618E+02 0.461E+02 0.113E+01 -.235E+01 -.516E+01 0.268E-04 0.933E-04 -.203E-04
-.307E+02 0.754E+02 -.187E+02 0.342E+02 -.797E+02 0.195E+02 -.354E+01 0.430E+01 -.669E+00 -.762E-06 0.871E-04 -.673E-04
0.245E+02 0.660E+01 -.734E+02 -.254E+02 -.431E+01 0.781E+02 0.860E+00 -.242E+01 -.488E+01 0.141E-04 0.340E-04 -.115E-03
0.671E+02 0.480E+02 0.128E+02 -.719E+02 -.500E+02 -.146E+02 0.484E+01 0.204E+01 0.196E+01 0.567E-04 0.761E-04 -.234E-04
-.350E+02 0.297E+02 -.158E+01 0.397E+02 -.332E+02 0.180E+01 -.468E+01 0.341E+01 -.224E+00 -.276E-04 0.931E-04 -.804E-05
0.238E+02 -.114E+02 0.444E+02 -.262E+02 0.127E+02 -.495E+02 0.236E+01 -.134E+01 0.511E+01 0.668E-04 0.371E-04 0.512E-04
0.211E+02 -.210E+02 -.416E+02 -.231E+02 0.234E+02 0.464E+02 0.201E+01 -.244E+01 -.483E+01 0.666E-04 0.234E-04 -.650E-04
0.825E+02 0.108E+02 0.758E+01 -.876E+02 -.137E+02 -.806E+01 0.492E+01 0.279E+01 0.454E+00 -.188E-04 0.531E-04 -.383E-04
0.308E+02 -.719E+02 -.366E+02 -.316E+02 0.767E+02 0.399E+02 0.685E+00 -.464E+01 -.328E+01 0.345E-05 0.680E-04 -.400E-04
0.152E+02 -.442E+02 0.624E+02 -.136E+02 0.458E+02 -.675E+02 -.167E+01 -.163E+01 0.506E+01 0.178E-04 0.564E-04 -.332E-04
0.241E+02 0.163E+03 0.185E+03 -.227E+02 -.169E+03 -.219E+03 -.148E+01 0.614E+01 0.342E+02 0.260E-03 -.354E-04 -.189E-03
-.287E+03 0.496E+02 -.166E+03 0.317E+03 -.504E+02 0.181E+03 -.300E+02 0.644E+00 -.147E+02 0.483E-03 0.336E-03 -.416E-03
0.657E+02 -.683E+02 -.229E+03 -.592E+02 0.666E+02 0.264E+03 -.652E+01 0.170E+01 -.349E+02 -.987E-04 0.400E-03 -.387E-03
-----------------------------------------------------------------------------------------------
0.286E+02 -.636E+01 0.157E+02 -.135E-12 0.000E+00 0.114E-12 -.286E+02 0.637E+01 -.157E+02 0.131E-02 0.280E-02 -.279E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04005 10.00797 10.47536 0.084323 0.049408 -0.003315
6.70772 10.90415 8.99329 0.107765 0.223885 0.202507
7.29598 12.08379 9.32609 -0.034947 -0.075969 -0.187804
4.83317 7.66398 11.08065 0.052340 -0.120414 0.005287
24.47923 9.98659 9.67290 0.031987 0.103565 0.025333
4.02031 11.77201 10.67549 0.082458 -0.062971 0.133156
6.84990 10.47314 8.00044 0.241783 -0.141770 0.001896
7.98695 12.62365 8.66440 -0.280165 0.060987 -0.038615
7.08586 12.53340 10.30347 0.287570 -0.036839 -0.020048
5.52937 6.81897 11.21700 -0.056676 0.045983 0.090603
4.66739 8.16413 12.05746 -0.024864 -0.121499 -0.225034
3.87859 7.26731 10.69703 0.020235 0.062186 0.098794
25.35869 9.34701 9.71496 -0.034909 -0.014756 0.001240
24.03533 10.23844 8.71129 -0.004696 -0.034521 0.032076
24.09911 10.44788 10.58435 0.006699 -0.058370 -0.060438
3.06969 11.23329 10.58548 -0.208374 -0.022181 -0.028373
3.88446 12.66183 11.29937 -0.154010 0.159077 0.013132
4.35727 12.08567 9.67213 -0.069752 0.011036 0.026492
5.37594 8.55072 10.09650 -0.072221 0.131782 0.019422
7.47869 9.93854 11.26470 0.041960 -0.181443 -0.006500
4.99411 10.95665 11.32859 -0.016507 0.022821 -0.079813
-----------------------------------------------------------------------------------
total drift: -0.000625 0.019356 -0.013683
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2497303189 eV
energy without entropy= -112.2533519182 energy(sigma->0) = -112.25093752
d Force = 0.1756936E-01[ 0.112E-01, 0.239E-01] d Energy = 0.1755946E-01 0.990E-05
d Force = 0.5883345E+01[ 0.596E+01, 0.581E+01] d Ewald = 0.5883338E+01 0.702E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017559 1 .order -0.017569 -0.023900 -0.011239
(g-gl).g = 0.493E-01 g.g = 0.491E-01 gl.gl = 0.993E-01
g(Force) = 0.491E-01 g(Stress)= 0.000E+00 ortho = 0.157E-03
gamma = 0.49599
trial = 0.48568
opt step = 0.91679 (harmonic = 0.91679) maximal distance =0.03062696
next E = -112.254728 (d E = -0.02256)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3256126E-02 (-0.3783208E+00)
number of electron 54.0000013 magnetization 1.9082403
augmentation part 2.3951267 magnetization 0.2398085
free energy = -0.112246464373E+03 energy without entropy= -0.112248149722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4236896E-03 (-0.8172101E-02)
number of electron 54.0000013 magnetization 1.9087920
augmentation part 2.3926298 magnetization 0.2087426
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6409
0.6409
free energy = -0.112246040683E+03 energy without entropy= -0.112254425731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7170685E-02 (-0.2810738E-03)
number of electron 54.0000013 magnetization 1.9103993
augmentation part 2.3924755 magnetization 0.2077783
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
1.3396 0.7210
free energy = -0.112253211369E+03 energy without entropy= -0.112260501457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1064589E-02 (-0.3900512E-03)
number of electron 54.0000013 magnetization 1.9093734
augmentation part 2.4004244 magnetization 0.3196571
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6892
1.2702 0.6747 0.1227
free energy = -0.112254275957E+03 energy without entropy= -0.112243956350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1824094E-02 (-0.1060142E-03)
number of electron 54.0000013 magnetization 1.9082266
augmentation part 2.3970985 magnetization 0.2744002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8832
1.9789 0.7265 0.4137 0.4137
free energy = -0.112252451863E+03 energy without entropy= -0.112249076859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4760836E-03 (-0.1220750E-03)
number of electron 54.0000014 magnetization 1.9082304
augmentation part 2.3922396 magnetization 0.2112951
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
1.9427 1.0026 0.6729 0.3925 0.3925
free energy = -0.112252927947E+03 energy without entropy= -0.112259773449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1412323E-02 (-0.1537353E-04)
number of electron 54.0000013 magnetization 1.9078970
augmentation part 2.3932644 magnetization 0.2215230
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9367
2.0579 1.0616 1.0616 0.6521 0.3935 0.3935
free energy = -0.112254340269E+03 energy without entropy= -0.112259404355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1135132E-03 (-0.4010604E-05)
number of electron 54.0000013 magnetization 1.9077738
augmentation part 2.3932894 magnetization 0.2201140
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
2.3341 1.2214 1.2214 0.3927 0.3927 0.6450 0.7246
free energy = -0.112254453782E+03 energy without entropy= -0.112260027590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 9) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7231754E-04 (-0.8205082E-06)
number of electron 54.0000013 magnetization 1.9076726
augmentation part 2.3932365 magnetization 0.2202729
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
2.3942 1.1952 1.1952 0.3934 0.3934 0.6429 0.8336 0.8336
free energy = -0.112254526100E+03 energy without entropy= -0.112260041227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5205711E-04 (-0.3564550E-06)
number of electron 54.0000013 magnetization 1.9075756
augmentation part 2.3932719 magnetization 0.2206376
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9940
2.4353 1.1380 1.1380 1.0738 1.0738 0.3933 0.3933 0.6445 0.6555
free energy = -0.112254578157E+03 energy without entropy= -0.112259998665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3447667E-04 (-0.2235173E-06)
number of electron 54.0000013 magnetization 1.9075422
augmentation part 2.3933009 magnetization 0.2207150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
2.4318 1.1266 1.1266 1.1547 1.1547 0.3933 0.3933 0.6251 0.6859 0.6859
free energy = -0.112254612634E+03 energy without entropy= -0.112260017517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1125781E-04 (-0.5433247E-07)
number of electron 54.0000013 magnetization 1.9074323
augmentation part 2.3933019 magnetization 0.2205706
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0516
2.4189 1.5279 1.5279 1.1446 1.1446 0.3933 0.3933 0.8694 0.8694 0.6572
0.6212
free energy = -0.112254623892E+03 energy without entropy= -0.112260035534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3502511E-04 (-0.1317765E-06)
number of electron 54.0000013 magnetization 1.9072296
augmentation part 2.3932739 magnetization 0.2201598
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
2.5327 2.1821 2.1821 1.2701 1.2701 0.9735 0.9735 0.3933 0.3933 0.7014
0.6638 0.6221
free energy = -0.112254658917E+03 energy without entropy= -0.112260108168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5231230E-04 (-0.2169915E-06)
number of electron 54.0000013 magnetization 1.9071725
augmentation part 2.3932790 magnetization 0.2201473
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
2.5728 2.0337 2.0337 1.4478 1.1044 1.1044 0.3933 0.3933 0.9909 0.9909
0.7486 0.6500 0.6226
free energy = -0.112254711229E+03 energy without entropy= -0.112260150974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 15) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1155786E-04 (-0.6195423E-07)
number of electron 54.0000013 magnetization 1.9071264
augmentation part 2.3933007 magnetization 0.2201973
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
2.6385 1.9479 1.9479 1.8042 1.2182 1.2182 0.3933 0.3933 0.9155 0.9155
0.8672 0.7106 0.6242 0.6429
free energy = -0.112254722787E+03 energy without entropy= -0.112260149296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7582255E-05 (-0.1982891E-07)
number of electron 54.0000013 magnetization 1.9071264
augmentation part 2.3933007 magnetization 0.2201973
free energy = -0.112254730369E+03 energy without entropy= -0.112260171166E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6815 2 -59.0235 3 -59.4162 4 -59.6316 5 -58.9693
6 -59.5840 7 -42.4406 8 -42.4802 9 -42.3801 10 -41.7312
11 -41.8617 12 -41.8546 13 -42.4475 14 -42.4367 15 -42.4132
16 -41.9078 17 -41.9131 18 -41.9104 19 -80.4155 20 -79.8354
21 -80.2725
E-fermi : -5.6464 XC(G=0): -0.2729 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3421 1.00000
2 -24.8240 1.00000
3 -23.2616 1.00000
4 -19.2504 1.00000
5 -17.1843 1.00000
6 -16.8862 1.00000
7 -16.6550 1.00000
8 -14.4965 1.00000
9 -12.8151 1.00000
10 -11.9481 1.00000
11 -11.5708 1.00000
12 -10.9201 1.00000
13 -10.8523 1.00000
14 -10.6072 1.00000
15 -10.5332 1.00000
16 -10.5110 1.00000
17 -10.4897 1.00000
18 -10.0562 1.00000
19 -9.4277 1.00000
20 -8.5777 1.00000
21 -7.9263 1.00000
22 -7.5708 1.00000
23 -7.3536 1.00000
24 -6.9904 1.00000
25 -6.8568 1.00000
26 -6.8241 1.00000
27 -6.1883 1.00043
28 -5.7824 0.95277
29 -2.0363 -0.00000
30 -0.6038 -0.00000
31 -0.4510 -0.00000
32 -0.1707 0.00000
33 -0.0896 0.00000
34 0.0840 0.00000
35 0.1228 0.00000
36 0.1834 0.00000
37 0.2513 0.00000
38 0.2716 0.00000
39 0.2845 0.00000
40 0.3200 0.00000
41 0.3412 0.00000
42 0.4032 0.00000
43 0.4634 0.00000
44 0.5024 0.00000
45 0.5285 0.00000
46 0.5328 0.00000
47 0.5434 0.00000
48 0.5962 0.00000
49 0.6029 0.00000
50 0.6418 0.00000
51 0.6968 0.00000
52 0.7139 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3082 1.00000
2 -24.8105 1.00000
3 -22.1772 1.00000
4 -19.0909 1.00000
5 -16.8710 1.00000
6 -16.6512 1.00000
7 -16.2487 1.00000
8 -14.4057 1.00000
9 -12.7711 1.00000
10 -11.9023 1.00000
11 -11.5412 1.00000
12 -10.9017 1.00000
13 -10.8359 1.00000
14 -10.5959 1.00000
15 -10.5187 1.00000
16 -10.2753 1.00000
17 -10.2542 1.00000
18 -9.9952 1.00000
19 -9.0717 1.00000
20 -7.9798 1.00000
21 -7.7728 1.00000
22 -7.3099 1.00000
23 -7.0375 1.00000
24 -6.8379 1.00000
25 -6.7232 1.00000
26 -6.0095 1.01385
27 -5.5022 0.03295
28 -3.1687 -0.00000
29 -1.7786 -0.00000
30 -0.4735 -0.00000
31 -0.3232 0.00000
32 -0.1332 0.00000
33 -0.0499 0.00000
34 0.1161 0.00000
35 0.1780 0.00000
36 0.2218 0.00000
37 0.3123 0.00000
38 0.3343 0.00000
39 0.3496 0.00000
40 0.3817 0.00000
41 0.3969 0.00000
42 0.4928 0.00000
43 0.5125 0.00000
44 0.5597 0.00000
45 0.5632 0.00000
46 0.5810 0.00000
47 0.5946 0.00000
48 0.6527 0.00000
49 0.6741 0.00000
50 0.7024 0.00000
51 0.7491 0.00000
52 0.7645 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.632 27.397 -0.005 0.002 -0.010 -0.010 0.005 -0.018
27.397 38.239 -0.007 0.003 -0.014 -0.013 0.007 -0.026
-0.005 -0.007 4.355 0.001 0.000 8.124 0.002 0.001
0.002 0.003 0.001 4.355 0.000 0.002 8.125 0.000
-0.010 -0.014 0.000 0.000 4.355 0.001 0.000 8.124
-0.010 -0.013 8.124 0.002 0.001 15.166 0.003 0.002
0.005 0.007 0.002 8.125 0.000 0.003 15.166 0.000
-0.018 -0.026 0.001 0.000 8.124 0.002 0.000 15.166
pseudopotential strength for first ion, spin component: 2
19.635 27.402 -0.005 0.003 -0.009 -0.010 0.006 -0.016
27.402 38.246 -0.007 0.005 -0.012 -0.014 0.009 -0.023
-0.005 -0.007 4.357 0.001 0.000 8.127 0.002 0.001
0.003 0.005 0.001 4.356 0.000 0.002 8.127 0.000
-0.009 -0.012 0.000 0.000 4.357 0.001 0.000 8.128
-0.010 -0.014 8.127 0.002 0.001 15.171 0.003 0.001
0.006 0.009 0.002 8.127 0.000 0.003 15.171 0.001
-0.016 -0.023 0.001 0.000 8.128 0.001 0.001 15.173
total augmentation occupancy for first ion, spin component: 1
11.798 -6.112 -0.287 0.917 0.056 0.129 -0.408 -0.028
-6.112 3.362 0.248 -0.658 0.032 -0.099 0.275 -0.001
-0.287 0.248 5.577 0.600 0.107 -1.785 -0.289 -0.036
0.917 -0.658 0.600 4.747 0.110 -0.288 -1.428 -0.060
0.056 0.032 0.107 0.110 6.115 -0.036 -0.061 -1.992
0.129 -0.099 -1.785 -0.288 -0.036 0.596 0.123 0.011
-0.408 0.275 -0.289 -1.428 -0.061 0.123 0.450 0.031
-0.028 -0.001 -0.036 -0.060 -1.992 0.011 0.031 0.679
total augmentation occupancy for first ion, spin component: 2
-0.001 -0.004 0.002 0.000 0.017 -0.001 -0.001 -0.010
-0.004 0.002 -0.001 -0.007 -0.023 0.001 0.001 0.009
0.002 -0.001 -0.011 0.002 0.005 0.000 0.001 -0.003
0.000 -0.007 0.002 -0.003 0.005 0.001 -0.004 -0.003
0.017 -0.023 0.005 0.005 0.002 -0.003 -0.003 -0.010
-0.001 0.001 0.000 0.001 -0.003 0.001 -0.001 0.001
-0.001 0.001 0.001 -0.004 -0.003 -0.001 0.002 0.001
-0.010 0.009 -0.003 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 931.69934 1872.13763 899.63140 150.10921 -242.78423 -214.97990
Hartree 1591.74938 2424.78587 1605.20588 114.99561 -207.91261 -172.53782
E(xc) -214.72815 -214.35426 -214.21992 0.00690 0.19762 -0.12202
Local -3097.65249 -4861.48459 -3065.42991 -264.53652 442.21214 385.22753
n-local -87.66318 -87.79446 -90.53044 0.14328 -5.06795 0.10519
augment 14.68240 14.16201 14.23266 -0.20277 1.71038 0.23182
Kinetic 858.33039 848.26502 846.40654 -0.95364 11.14697 1.66150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6381686 -3.3386340 -3.7596409 -0.4379348 -0.4976737 -0.4137053
in kB -0.3522345 -0.4457570 -0.5019676 -0.0584708 -0.0664468 -0.0552358
external PRESSURE = -0.4333197 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.307E+02 0.146E+02 0.348E+02 0.343E+02 -.128E+02 -.351E+02 -.355E+01 -.196E+01 0.382E+00 0.150E-02 0.110E-02 -.557E-03
-.270E+02 0.190E+02 0.164E+03 0.238E+02 -.211E+02 -.163E+03 0.343E+01 0.266E+01 -.715E+00 0.972E-03 0.764E-03 -.187E-03
-.117E+03 -.167E+03 0.548E+02 0.117E+03 0.167E+03 -.547E+02 -.698E+00 -.996E+00 -.402E+00 0.616E-03 0.215E-03 -.330E-03
0.841E+02 0.183E+03 -.971E+02 -.865E+02 -.187E+03 0.102E+03 0.257E+01 0.444E+01 -.443E+01 0.320E-03 0.322E-03 -.121E-03
0.193E+02 0.417E+01 0.496E+00 -.195E+02 -.433E+01 -.432E+00 0.212E+00 0.322E+00 -.303E-02 0.340E-03 0.507E-03 -.663E-04
0.176E+03 -.142E+03 0.321E+02 -.181E+03 0.146E+03 -.348E+02 0.472E+01 -.393E+01 0.270E+01 0.166E-03 0.101E-02 -.578E-03
-.163E+02 0.223E+02 0.793E+02 0.172E+02 -.248E+02 -.846E+02 -.696E+00 0.236E+01 0.521E+01 0.231E-03 0.198E-03 0.301E-04
-.502E+02 -.463E+02 0.429E+02 0.536E+02 0.492E+02 -.465E+02 -.361E+01 -.280E+01 0.345E+01 0.811E-04 0.113E-04 0.448E-06
-.143E+02 -.592E+02 -.412E+02 0.134E+02 0.616E+02 0.466E+02 0.116E+01 -.235E+01 -.525E+01 0.183E-03 0.632E-04 -.188E-03
-.310E+02 0.750E+02 -.183E+02 0.343E+02 -.791E+02 0.190E+02 -.352E+01 0.421E+01 -.634E+00 0.182E-03 0.115E-04 -.925E-04
0.244E+02 0.699E+01 -.732E+02 -.252E+02 -.479E+01 0.777E+02 0.847E+00 -.236E+01 -.484E+01 0.490E-04 0.163E-03 -.158E-04
0.668E+02 0.482E+02 0.127E+02 -.716E+02 -.502E+02 -.145E+02 0.482E+01 0.205E+01 0.195E+01 -.751E-04 0.267E-04 -.786E-04
-.352E+02 0.295E+02 -.156E+01 0.400E+02 -.329E+02 0.178E+01 -.472E+01 0.338E+01 -.223E+00 0.710E-04 0.112E-03 -.148E-04
0.236E+02 -.117E+02 0.445E+02 -.260E+02 0.130E+02 -.496E+02 0.234E+01 -.138E+01 0.512E+01 0.720E-04 0.123E-03 -.340E-04
0.209E+02 -.212E+02 -.415E+02 -.228E+02 0.236E+02 0.463E+02 0.198E+01 -.247E+01 -.481E+01 0.784E-04 0.125E-03 -.529E-05
0.823E+02 0.111E+02 0.766E+01 -.874E+02 -.139E+02 -.814E+01 0.491E+01 0.282E+01 0.470E+00 -.545E-04 0.219E-03 -.889E-04
0.305E+02 -.718E+02 -.366E+02 -.313E+02 0.765E+02 0.399E+02 0.652E+00 -.463E+01 -.328E+01 0.290E-04 0.223E-03 -.101E-03
0.151E+02 -.439E+02 0.623E+02 -.135E+02 0.455E+02 -.672E+02 -.167E+01 -.159E+01 0.503E+01 0.138E-03 0.204E-03 -.117E-03
0.263E+02 0.162E+03 0.186E+03 -.253E+02 -.167E+03 -.220E+03 -.106E+01 0.575E+01 0.342E+02 0.171E-02 0.154E-02 -.688E-03
-.286E+03 0.504E+02 -.167E+03 0.315E+03 -.515E+02 0.182E+03 -.299E+02 0.102E+01 -.151E+02 0.163E-02 0.116E-02 -.148E-02
0.657E+02 -.693E+02 -.228E+03 -.594E+02 0.677E+02 0.263E+03 -.632E+01 0.174E+01 -.348E+02 0.114E-02 0.120E-02 -.113E-02
-----------------------------------------------------------------------------------------------
0.281E+02 -.627E+01 0.159E+02 0.853E-13 0.568E-13 0.000E+00 -.281E+02 0.628E+01 -.159E+02 0.937E-02 0.929E-02 -.585E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04359 10.01484 10.47733 -0.032976 -0.118716 0.041096
6.71408 10.90010 8.99305 0.243579 0.512392 0.339400
7.30085 12.08856 9.32064 -0.228244 -0.483912 -0.335973
4.83208 7.66757 11.07673 0.141343 -0.185069 0.070482
24.47560 9.98098 9.67312 0.017507 0.157518 0.061364
4.01470 11.77360 10.67920 0.234156 -0.108553 0.092162
6.85820 10.45800 8.00814 0.240719 -0.143621 -0.082203
7.97981 12.63113 8.65541 -0.190869 0.108063 -0.098858
7.08993 12.52938 10.29549 0.261415 0.074903 0.131117
5.53799 6.82239 11.20915 -0.174307 0.171590 0.072890
4.66607 8.16377 12.06031 -0.003011 -0.160682 -0.341697
3.87774 7.26593 10.69414 0.057512 0.074718 0.114465
25.35945 9.34909 9.71471 -0.012935 -0.042810 0.001314
24.03690 10.24001 8.71146 -0.015069 -0.040369 0.018545
24.10053 10.44953 10.58402 0.009708 -0.078160 -0.081241
3.06718 11.22960 10.58704 -0.204303 -0.000071 -0.006455
3.88326 12.66423 11.30464 -0.174596 0.121921 -0.020705
4.35501 12.08416 9.67269 -0.110035 0.004998 0.113884
5.36707 8.55970 10.09122 -0.040444 0.179547 0.073796
7.47367 9.92909 11.27911 0.054304 -0.163915 -0.024335
4.99411 10.95745 11.33337 -0.073453 0.120227 -0.139048
-----------------------------------------------------------------------------------
total drift: 0.006802 0.020845 -0.012489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2547303690 eV
energy without entropy= -112.2601711658 energy(sigma->0) = -112.25654397
d Force = 0.5026921E-02[ 0.778E-04, 0.998E-02] d Energy = 0.5000050E-02 0.269E-04
d Force = 0.5351007E+01[ 0.541E+01, 0.529E+01] d Ewald = 0.5351010E+01-0.287E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8593626E-02 (-0.2033030E+00)
number of electron 53.9999994 magnetization 1.9051178
augmentation part 2.3935489 magnetization 0.2433027
free energy = -0.112263316413E+03 energy without entropy= -0.112266474437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1240095E-02 (-0.4401204E-02)
number of electron 53.9999994 magnetization 1.9057492
augmentation part 2.3916582 magnetization 0.2067056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5868
0.5868
free energy = -0.112262076317E+03 energy without entropy= -0.112272361740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4189958E-02 (-0.2164513E-03)
number of electron 53.9999994 magnetization 1.9062833
augmentation part 2.3928237 magnetization 0.2150619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
0.9994 0.6577
free energy = -0.112266266275E+03 energy without entropy= -0.112273593700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5705088E-03 (-0.9624362E-04)
number of electron 53.9999994 magnetization 1.9055175
augmentation part 2.3960462 magnetization 0.2667563
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5878
0.9043 0.4295 0.4295
free energy = -0.112266836784E+03 energy without entropy= -0.112265902054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3906889E-03 (-0.3860575E-04)
number of electron 53.9999994 magnetization 1.9049212
augmentation part 2.3937209 magnetization 0.2337767
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
1.8844 0.7303 0.4310 0.4310
free energy = -0.112266446095E+03 energy without entropy= -0.112271191555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4566598E-03 (-0.2897111E-04)
number of electron 53.9999994 magnetization 1.9050109
augmentation part 2.3918625 magnetization 0.2097565
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8785
1.9125 0.9645 0.6715 0.4219 0.4219
free energy = -0.112266902755E+03 energy without entropy= -0.112275625964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1997642E-03 (-0.8343967E-05)
number of electron 53.9999994 magnetization 1.9047857
augmentation part 2.3928778 magnetization 0.2224944
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8999
1.9021 1.0036 1.0036 0.6483 0.4208 0.4208
free energy = -0.112267102519E+03 energy without entropy= -0.112273559759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1108537E-03 (-0.3262677E-05)
number of electron 53.9999994 magnetization 1.9046891
augmentation part 2.3929497 magnetization 0.2216902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9408
1.9585 1.1844 1.1844 0.7702 0.6479 0.4199 0.4199
free energy = -0.112267213373E+03 energy without entropy= -0.112273948904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4368599E-04 (-0.5844279E-06)
number of electron 53.9999994 magnetization 1.9044369
augmentation part 2.3928709 magnetization 0.2206825
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
1.9662 1.6607 1.6607 0.4204 0.4204 0.6450 0.9005 0.8164
free energy = -0.112267257059E+03 energy without entropy= -0.112274114799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8727608E-04 (-0.9270021E-06)
number of electron 53.9999994 magnetization 1.9043255
augmentation part 2.3928525 magnetization 0.2208006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
2.2169 1.6881 1.6881 0.4205 0.4205 0.9027 0.9027 0.6415 0.7225
free energy = -0.112267344335E+03 energy without entropy= -0.112274180312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3041298E-04 (-0.7937918E-06)
number of electron 53.9999994 magnetization 1.9043202
augmentation part 2.3928949 magnetization 0.2211698
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0491
2.2724 1.5627 1.5627 1.0413 1.0413 0.4206 0.4206 0.7921 0.7497 0.6278
free energy = -0.112267374748E+03 energy without entropy= -0.112274215316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2532120E-06 (-0.1976425E-06)
number of electron 53.9999994 magnetization 1.9043202
augmentation part 2.3928949 magnetization 0.2211698
free energy = -0.112267375001E+03 energy without entropy= -0.112274226711E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6804 2 -59.0128 3 -59.3957 4 -59.6263 5 -58.9871
6 -59.5846 7 -42.3994 8 -42.4834 9 -42.3579 10 -41.7301
11 -41.8543 12 -41.8463 13 -42.4597 14 -42.4521 15 -42.4379
16 -41.8744 17 -41.8903 18 -41.8921 19 -80.3969 20 -79.8492
21 -80.2635
E-fermi : -5.6648 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 -25.3222 1.00000
2 -24.8033 1.00000
3 -23.2722 1.00000
4 -19.2742 1.00000
5 -17.2031 1.00000
6 -16.8713 1.00000
7 -16.6381 1.00000
8 -14.4787 1.00000
9 -12.8023 1.00000
10 -11.9400 1.00000
11 -11.5594 1.00000
12 -10.9111 1.00000
13 -10.8412 1.00000
14 -10.5944 1.00000
15 -10.5229 1.00000
16 -10.5147 1.00000
17 -10.5097 1.00000
18 -10.0602 1.00000
19 -9.4129 1.00000
20 -8.5825 1.00000
21 -7.9190 1.00000
22 -7.5679 1.00000
23 -7.3537 1.00000
24 -7.0093 1.00000
25 -6.8490 1.00000
26 -6.8224 1.00000
27 -6.1830 1.00076
28 -5.7997 0.95070
29 -1.9948 -0.00000
30 -0.6126 -0.00000
31 -0.4465 -0.00000
32 -0.1653 0.00000
33 -0.0824 0.00000
34 0.0905 0.00000
35 0.1248 0.00000
36 0.1855 0.00000
37 0.2459 0.00000
38 0.2667 0.00000
39 0.2838 0.00000
40 0.3293 0.00000
41 0.3411 0.00000
42 0.3983 0.00000
43 0.4654 0.00000
44 0.4971 0.00000
45 0.5273 0.00000
46 0.5365 0.00000
47 0.5495 0.00000
48 0.5960 0.00000
49 0.6110 0.00000
50 0.6469 0.00000
51 0.6947 0.00000
52 0.7249 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2880 1.00000
2 -24.7892 1.00000
3 -22.1825 1.00000
4 -19.1185 1.00000
5 -16.8561 1.00000
6 -16.6344 1.00000
7 -16.2692 1.00000
8 -14.3892 1.00000
9 -12.7579 1.00000
10 -11.8935 1.00000
11 -11.5304 1.00000
12 -10.8928 1.00000
13 -10.8243 1.00000
14 -10.5829 1.00000
15 -10.5001 1.00000
16 -10.2874 1.00000
17 -10.2743 1.00000
18 -9.9967 1.00000
19 -9.0558 1.00000
20 -7.9681 1.00000
21 -7.7645 1.00000
22 -7.3134 1.00000
23 -7.0498 1.00000
24 -6.8313 1.00000
25 -6.7124 1.00000
26 -6.0102 1.01739
27 -5.5194 0.03115
28 -3.1879 -0.00000
29 -1.7460 -0.00000
30 -0.4603 -0.00000
31 -0.3229 0.00000
32 -0.1216 0.00000
33 -0.0247 0.00000
34 0.1348 0.00000
35 0.1920 0.00000
36 0.2318 0.00000
37 0.3252 0.00000
38 0.3458 0.00000
39 0.3607 0.00000
40 0.3977 0.00000
41 0.4126 0.00000
42 0.5096 0.00000
43 0.5296 0.00000
44 0.5756 0.00000
45 0.5846 0.00000
46 0.5981 0.00000
47 0.6186 0.00000
48 0.6642 0.00000
49 0.6841 0.00000
50 0.7125 0.00000
51 0.7543 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
19.631 27.397 -0.005 0.002 -0.010 -0.009 0.004 -0.018
27.397 38.238 -0.007 0.003 -0.013 -0.013 0.006 -0.025
-0.005 -0.007 4.355 0.001 0.000 8.124 0.001 0.001
0.002 0.003 0.001 4.355 0.000 0.001 8.125 0.000
-0.010 -0.013 0.000 0.000 4.355 0.001 0.000 8.124
-0.009 -0.013 8.124 0.001 0.001 15.166 0.003 0.001
0.004 0.006 0.001 8.125 0.000 0.003 15.166 0.000
-0.018 -0.025 0.001 0.000 8.124 0.001 0.000 15.165
pseudopotential strength for first ion, spin component: 2
19.635 27.402 -0.005 0.003 -0.008 -0.009 0.006 -0.016
27.402 38.246 -0.007 0.004 -0.012 -0.013 0.008 -0.022
-0.005 -0.007 4.356 0.001 0.000 8.127 0.002 0.001
0.003 0.004 0.001 4.356 0.000 0.002 8.127 0.001
-0.008 -0.012 0.000 0.000 4.357 0.001 0.001 8.128
-0.009 -0.013 8.127 0.002 0.001 15.171 0.003 0.001
0.006 0.008 0.002 8.127 0.001 0.003 15.170 0.001
-0.016 -0.022 0.001 0.001 8.128 0.001 0.001 15.173
total augmentation occupancy for first ion, spin component: 1
11.775 -6.098 -0.295 0.922 0.049 0.132 -0.410 -0.025
-6.098 3.354 0.253 -0.662 0.037 -0.101 0.277 -0.003
-0.295 0.253 5.544 0.586 0.100 -1.772 -0.284 -0.033
0.922 -0.662 0.586 4.759 0.118 -0.283 -1.432 -0.065
0.049 0.037 0.100 0.118 6.109 -0.033 -0.065 -1.990
0.132 -0.101 -1.772 -0.283 -0.033 0.591 0.121 0.010
-0.410 0.277 -0.284 -1.432 -0.065 0.121 0.452 0.033
-0.025 -0.003 -0.033 -0.065 -1.990 0.010 0.033 0.679
total augmentation occupancy for first ion, spin component: 2
-0.001 -0.004 0.003 -0.000 0.017 -0.001 -0.000 -0.010
-0.004 0.003 -0.001 -0.006 -0.023 0.001 0.001 0.009
0.003 -0.001 -0.011 0.002 0.005 0.000 0.001 -0.003
-0.000 -0.006 0.002 -0.002 0.005 0.001 -0.004 -0.003
0.017 -0.023 0.005 0.005 0.002 -0.003 -0.003 -0.010
-0.001 0.001 0.000 0.001 -0.003 0.001 -0.001 0.001
-0.000 0.001 0.001 -0.004 -0.003 -0.001 0.002 0.001
-0.010 0.009 -0.003 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 930.38722 1871.10476 900.24460 149.00163 -242.70924 -212.90803
Hartree 1590.80576 2423.21815 1606.21197 114.25412 -207.43686 -171.50484
E(xc) -214.72266 -214.33754 -214.21098 0.00259 0.19946 -0.11587
Local -3095.44395 -4858.57199 -3067.34208 -262.49518 441.53962 382.24015
n-local -87.61506 -87.81001 -90.49128 0.19072 -5.11888 0.06729
augment 14.66725 14.14897 14.23700 -0.21463 1.72694 0.23493
Kinetic 858.24553 848.11369 846.49212 -1.09074 11.34426 1.65198
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7317701 -3.1898053 -3.9144995 -0.3514973 -0.4547119 -0.3343916
in kB -0.3647317 -0.4258862 -0.5226435 -0.0469301 -0.0607108 -0.0446462
external PRESSURE = -0.4377538 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.137E+02 0.348E+02 0.351E+02 -.120E+02 -.351E+02 -.356E+01 -.192E+01 0.384E+00 0.152E-02 -.936E-03 -.326E-03
-.273E+02 0.200E+02 0.163E+03 0.242E+02 -.223E+02 -.162E+03 0.334E+01 0.251E+01 -.770E+00 0.268E-02 -.210E-03 -.159E-03
-.117E+03 -.167E+03 0.551E+02 0.117E+03 0.168E+03 -.550E+02 -.710E+00 -.905E+00 -.310E+00 0.207E-02 -.221E-03 -.135E-03
0.833E+02 0.183E+03 -.965E+02 -.856E+02 -.188E+03 0.101E+03 0.251E+01 0.447E+01 -.442E+01 0.174E-02 0.462E-03 -.136E-02
0.196E+02 0.467E+01 0.470E+00 -.198E+02 -.486E+01 -.419E+00 0.249E+00 0.342E+00 -.236E-01 0.250E-03 0.652E-03 -.344E-04
0.176E+03 -.142E+03 0.319E+02 -.181E+03 0.146E+03 -.345E+02 0.471E+01 -.393E+01 0.267E+01 0.153E-02 -.418E-03 0.522E-03
-.165E+02 0.229E+02 0.789E+02 0.174E+02 -.253E+02 -.840E+02 -.696E+00 0.240E+01 0.512E+01 0.586E-03 -.682E-04 0.165E-04
-.498E+02 -.466E+02 0.431E+02 0.532E+02 0.496E+02 -.467E+02 -.358E+01 -.285E+01 0.347E+01 0.385E-03 -.107E-04 -.348E-04
-.145E+02 -.591E+02 -.412E+02 0.136E+02 0.615E+02 0.466E+02 0.114E+01 -.233E+01 -.524E+01 0.521E-03 -.570E-04 0.670E-04
-.312E+02 0.749E+02 -.181E+02 0.346E+02 -.789E+02 0.188E+02 -.354E+01 0.419E+01 -.623E+00 0.279E-03 0.832E-04 -.185E-03
0.244E+02 0.717E+01 -.732E+02 -.253E+02 -.498E+01 0.777E+02 0.855E+00 -.235E+01 -.484E+01 0.279E-03 -.118E-03 -.207E-03
0.667E+02 0.483E+02 0.126E+02 -.715E+02 -.503E+02 -.145E+02 0.482E+01 0.205E+01 0.194E+01 0.283E-03 -.610E-04 -.350E-04
-.354E+02 0.293E+02 -.152E+01 0.401E+02 -.327E+02 0.175E+01 -.474E+01 0.336E+01 -.218E+00 -.142E-04 0.164E-03 -.175E-04
0.235E+02 -.118E+02 0.445E+02 -.258E+02 0.132E+02 -.496E+02 0.232E+01 -.140E+01 0.513E+01 0.784E-04 0.146E-03 0.392E-05
0.208E+02 -.214E+02 -.416E+02 -.227E+02 0.238E+02 0.463E+02 0.197E+01 -.250E+01 -.482E+01 0.771E-04 0.138E-03 -.409E-04
0.821E+02 0.111E+02 0.772E+01 -.871E+02 -.138E+02 -.819E+01 0.486E+01 0.281E+01 0.481E+00 -.261E-04 -.403E-04 0.746E-04
0.305E+02 -.717E+02 -.365E+02 -.313E+02 0.764E+02 0.397E+02 0.648E+00 -.461E+01 -.326E+01 0.152E-03 0.135E-03 0.106E-03
0.151E+02 -.438E+02 0.623E+02 -.136E+02 0.454E+02 -.672E+02 -.166E+01 -.158E+01 0.501E+01 0.387E-03 0.751E-04 -.112E-03
0.282E+02 0.161E+03 0.186E+03 -.277E+02 -.166E+03 -.220E+03 -.611E+00 0.551E+01 0.342E+02 0.255E-02 -.378E-03 0.400E-05
-.285E+03 0.511E+02 -.168E+03 0.315E+03 -.525E+02 0.183E+03 -.298E+02 0.125E+01 -.152E+02 0.275E-02 -.807E-03 0.529E-03
0.652E+02 -.698E+02 -.228E+03 -.589E+02 0.681E+02 0.263E+03 -.632E+01 0.185E+01 -.348E+02 0.179E-02 -.336E-03 -.155E-03
-----------------------------------------------------------------------------------------------
0.278E+02 -.636E+01 0.162E+02 -.107E-12 0.853E-13 0.171E-12 -.278E+02 0.638E+01 -.162E+02 0.199E-01 -.181E-02 -.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04575 10.01856 10.47904 -0.091698 -0.168047 0.076597
6.72058 10.90174 8.99582 0.171467 0.205277 0.138042
7.30224 12.08767 9.31396 -0.151711 -0.241761 -0.185000
4.83255 7.66845 11.07463 0.130393 -0.134176 0.031000
24.47324 9.97847 9.67381 0.050606 0.146637 0.028558
4.01284 11.77376 10.68257 0.172517 -0.096342 0.060551
6.86602 10.44629 8.01275 0.208651 -0.074190 0.023530
7.97322 12.63724 8.64834 -0.162765 0.105609 -0.134430
7.09501 12.52725 10.29111 0.263031 0.086276 0.107574
5.54244 6.82624 11.20435 -0.176119 0.174856 0.063983
4.66514 8.16213 12.05932 0.006925 -0.156003 -0.343877
3.87765 7.26563 10.69313 0.081255 0.071753 0.115533
25.35986 9.35017 9.71454 -0.018457 -0.045034 0.003390
24.03785 10.24075 8.71174 -0.023088 -0.041293 0.012862
24.10159 10.44999 10.58309 -0.008889 -0.063674 -0.044821
3.06368 11.22706 10.58806 -0.127508 0.048524 0.016542
3.88092 12.66694 11.30810 -0.172246 0.060894 -0.060517
4.35249 12.08315 9.67406 -0.120766 0.006667 0.148620
5.36059 8.56746 10.08822 -0.036139 0.140178 0.109980
7.47068 9.92113 11.28885 0.050022 -0.156622 -0.031080
4.99347 10.95904 11.33548 -0.045483 0.130472 -0.137036
-----------------------------------------------------------------------------------
total drift: 0.006307 0.016952 -0.017243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2673750011 eV
energy without entropy= -112.2742267114 energy(sigma->0) = -112.26965890
d Force = 0.1271252E-01[ 0.105E-01, 0.149E-01] d Energy = 0.1264463E-01 0.679E-04
d Force = 0.1731891E+01[ 0.177E+01, 0.169E+01] d Ewald = 0.1731906E+01-0.153E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012645 1 .order -0.012713 -0.014945 -0.010480
(g-gl).g = 0.815E-01 g.g = 0.829E-01 gl.gl = 0.491E-01
g(Force) = 0.829E-01 g(Stress)= 0.000E+00 ortho = 0.181E-03
gamma = 1.65970
trial = 0.17957
opt step = 0.60112 (harmonic = 0.60112) maximal distance =0.03262323
next E = -112.279744 (d E = -0.02501)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1186119E-01 (-0.1118345E+01)
number of electron 53.9999969 magnetization 1.9007262
augmentation part 2.3924977 magnetization 0.2647353
free energy = -0.112255513556E+03 energy without entropy= -0.112258977932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3704786E-02 (-0.2488116E-01)
number of electron 53.9999969 magnetization 1.9013579
augmentation part 2.3915422 magnetization 0.2092823
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
0.6612
free energy = -0.112259218343E+03 energy without entropy= -0.112273292030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1569459E-01 (-0.9099065E-03)
number of electron 53.9999969 magnetization 1.9037548
augmentation part 2.3914619 magnetization 0.2044619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0679
1.4105 0.7253
free energy = -0.112274912928E+03 energy without entropy= -0.112288143821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1145206E-02 (-0.8057990E-03)
number of electron 53.9999969 magnetization 1.9023163
augmentation part 2.4009144 magnetization 0.3596758
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
1.3148 0.6975 0.1187
free energy = -0.112276058135E+03 energy without entropy= -0.112264313657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2220452E-02 (-0.2120512E-03)
number of electron 53.9999969 magnetization 1.9003869
augmentation part 2.3965903 magnetization 0.2965778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8818
1.8941 0.7443 0.4996 0.3892
free energy = -0.112273837683E+03 energy without entropy= -0.112271784823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1606420E-02 (-0.3293266E-03)
number of electron 53.9999969 magnetization 1.9005518
augmentation part 2.3890622 magnetization 0.1985253
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8616
1.8981 0.9184 0.6832 0.4041 0.4041
free energy = -0.112275444103E+03 energy without entropy= -0.112289843043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2587587E-02 (-0.5857479E-04)
number of electron 53.9999969 magnetization 1.9001189
augmentation part 2.3916114 magnetization 0.2254279
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8734
1.9079 0.9259 0.9259 0.6612 0.4098 0.4098
free energy = -0.112278031690E+03 energy without entropy= -0.112287601631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3544256E-03 (-0.2233261E-04)
number of electron 53.9999969 magnetization 1.9000038
augmentation part 2.3917045 magnetization 0.2232600
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8778
1.9075 1.0237 1.0237 0.7292 0.6485 0.4059 0.4059
free energy = -0.112278386115E+03 energy without entropy= -0.112288882995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1112214E-03 (-0.3556207E-05)
number of electron 53.9999969 magnetization 1.8997607
augmentation part 2.3915133 magnetization 0.2210874
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
1.8962 1.7002 1.7002 0.8336 0.8336 0.6552 0.4094 0.4094
free energy = -0.112278497337E+03 energy without entropy= -0.112289315516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 10) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2374446E-03 (-0.7166903E-05)
number of electron 53.9999969 magnetization 1.8993552
augmentation part 2.3916906 magnetization 0.2224853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0971
1.9343 1.9343 2.0430 0.4095 0.4095 0.8719 0.8719 0.6524 0.7470
free energy = -0.112278734781E+03 energy without entropy= -0.112289313433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2422582E-03 (-0.7072849E-05)
number of electron 53.9999969 magnetization 1.8993151
augmentation part 2.3918253 magnetization 0.2241407
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
2.2181 1.7281 1.7281 1.0346 1.0346 0.4096 0.4096 0.7399 0.7399 0.6421
free energy = -0.112278977040E+03 energy without entropy= -0.112289646876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 12) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3340398E-04 (-0.4706033E-05)
number of electron 53.9999969 magnetization 1.8993097
augmentation part 2.3916830 magnetization 0.2223989
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0910
2.3491 1.8048 1.8048 1.1052 1.1052 0.8601 0.8601 0.4096 0.4096 0.6462
0.6462
free energy = -0.112279010444E+03 energy without entropy= -0.112289988815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5117528E-05 (-0.1971569E-05)
number of electron 53.9999969 magnetization 1.8993097
augmentation part 2.3916830 magnetization 0.2223989
free energy = -0.112279015561E+03 energy without entropy= -0.112289940339E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6811 2 -58.9915 3 -59.3503 4 -59.6169 5 -59.0254
6 -59.5864 7 -42.3033 8 -42.4911 9 -42.3080 10 -41.7289
11 -41.8387 12 -41.8294 13 -42.4844 14 -42.4844 15 -42.4924
16 -41.7968 17 -41.8375 18 -41.8495 19 -80.3570 20 -79.8802
21 -80.2440
E-fermi : -5.7055 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 -25.2795 1.00000
2 -24.7542 1.00000
3 -23.2944 1.00000
4 -19.3314 1.00000
5 -17.2439 1.00000
6 -16.8390 1.00000
7 -16.5985 1.00000
8 -14.4379 1.00000
9 -12.7735 1.00000
10 -11.9230 1.00000
11 -11.5324 1.00000
12 -10.8932 1.00000
13 -10.8160 1.00000
14 -10.5664 1.00000
15 -10.5529 1.00000
16 -10.5469 1.00000
17 -10.4720 1.00000
18 -10.0712 1.00000
19 -9.3757 1.00000
20 -8.5952 1.00000
21 -7.9026 1.00000
22 -7.5635 1.00000
23 -7.3549 1.00000
24 -7.0586 1.00000
25 -6.8326 1.00000
26 -6.8102 1.00000
27 -6.1714 1.00240
28 -5.8382 0.94645
29 -1.9011 -0.00000
30 -0.6292 -0.00000
31 -0.4350 -0.00000
32 -0.1487 0.00000
33 -0.0745 0.00000
34 0.0952 0.00000
35 0.1261 0.00000
36 0.1855 0.00000
37 0.2309 0.00000
38 0.2545 0.00000
39 0.2859 0.00000
40 0.3315 0.00000
41 0.3399 0.00000
42 0.3911 0.00000
43 0.4677 0.00000
44 0.4902 0.00000
45 0.5203 0.00000
46 0.5383 0.00000
47 0.5481 0.00000
48 0.5927 0.00000
49 0.6101 0.00000
50 0.6465 0.00000
51 0.6939 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 -25.2439 1.00000
2 -24.7376 1.00000
3 -22.1921 1.00000
4 -19.1843 1.00000
5 -16.8237 1.00000
6 -16.5947 1.00000
7 -16.3139 1.00000
8 -14.3512 1.00000
9 -12.7281 1.00000
10 -11.8749 1.00000
11 -11.5048 1.00000
12 -10.8745 1.00000
13 -10.7975 1.00000
14 -10.5536 1.00000
15 -10.4570 1.00000
16 -10.3175 1.00000
17 -10.3117 1.00000
18 -10.0025 1.00000
19 -9.0182 1.00000
20 -7.9380 1.00000
21 -7.7467 1.00000
22 -7.3295 1.00000
23 -7.0749 1.00000
24 -6.8146 1.00000
25 -6.6879 1.00000
26 -6.0113 1.02634
27 -5.5561 0.02481
28 -3.2296 -0.00000
29 -1.6726 -0.00000
30 -0.4551 -0.00000
31 -0.3326 0.00000
32 -0.1129 0.00000
33 -0.0126 0.00000
34 0.1413 0.00000
35 0.1973 0.00000
36 0.2314 0.00000
37 0.3217 0.00000
38 0.3430 0.00000
39 0.3566 0.00000
40 0.3989 0.00000
41 0.4123 0.00000
42 0.5138 0.00000
43 0.5312 0.00000
44 0.5734 0.00000
45 0.5855 0.00000
46 0.5970 0.00000
47 0.6156 0.00000
48 0.6650 0.00000
49 0.6818 0.00000
50 0.7178 0.00000
51 0.7529 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
19.631 27.396 -0.004 0.002 -0.009 -0.008 0.004 -0.017
27.396 38.238 -0.006 0.003 -0.013 -0.011 0.005 -0.024
-0.004 -0.006 4.355 0.001 0.000 8.124 0.001 0.001
0.002 0.003 0.001 4.355 0.000 0.001 8.124 0.000
-0.009 -0.013 0.000 0.000 4.355 0.001 0.000 8.124
-0.008 -0.011 8.124 0.001 0.001 15.165 0.002 0.001
0.004 0.005 0.001 8.124 0.000 0.002 15.166 0.001
-0.017 -0.024 0.001 0.000 8.124 0.001 0.001 15.165
pseudopotential strength for first ion, spin component: 2
19.635 27.402 -0.004 0.003 -0.008 -0.008 0.005 -0.015
27.402 38.245 -0.006 0.004 -0.011 -0.011 0.007 -0.021
-0.004 -0.006 4.356 0.001 0.000 8.127 0.002 0.001
0.003 0.004 0.001 4.356 0.000 0.002 8.127 0.001
-0.008 -0.011 0.000 0.000 4.357 0.001 0.001 8.128
-0.008 -0.011 8.127 0.002 0.001 15.171 0.003 0.001
0.005 0.007 0.002 8.127 0.001 0.003 15.170 0.001
-0.015 -0.021 0.001 0.001 8.128 0.001 0.001 15.172
total augmentation occupancy for first ion, spin component: 1
11.711 -6.058 -0.311 0.932 0.027 0.140 -0.414 -0.015
-6.058 3.331 0.263 -0.670 0.052 -0.105 0.280 -0.009
-0.311 0.263 5.467 0.554 0.083 -1.741 -0.273 -0.026
0.932 -0.670 0.554 4.782 0.134 -0.272 -1.441 -0.073
0.027 0.052 0.083 0.134 6.088 -0.026 -0.073 -1.982
0.140 -0.105 -1.741 -0.272 -0.026 0.579 0.117 0.007
-0.414 0.280 -0.273 -1.441 -0.073 0.117 0.456 0.037
-0.015 -0.009 -0.026 -0.073 -1.982 0.007 0.037 0.676
total augmentation occupancy for first ion, spin component: 2
0.000 -0.005 0.003 -0.002 0.016 -0.001 0.000 -0.010
-0.005 0.003 -0.001 -0.006 -0.023 0.001 0.001 0.009
0.003 -0.001 -0.011 0.002 0.004 0.000 0.001 -0.002
-0.002 -0.006 0.002 -0.001 0.006 0.001 -0.005 -0.003
0.016 -0.023 0.004 0.006 0.001 -0.002 -0.003 -0.010
-0.001 0.001 0.000 0.001 -0.002 0.001 -0.001 0.001
0.000 0.001 0.001 -0.005 -0.003 -0.001 0.003 0.001
-0.010 0.009 -0.002 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 927.18482 1868.64652 901.53921 146.21026 -242.71412 -208.10655
Hartree 1588.50771 2419.34524 1608.49178 112.37771 -206.33750 -169.06984
E(xc) -214.70224 -214.29238 -214.18098 -0.00835 0.20323 -0.10179
Local -3090.04937 -4851.40785 -3071.68930 -257.35843 440.12010 375.29978
n-local -87.50196 -87.81128 -90.39618 0.29568 -5.24554 -0.02582
augment 14.62842 14.10952 14.25755 -0.24446 1.76771 0.23691
Kinetic 858.00459 847.64261 846.75915 -1.42307 11.84019 1.60414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9838966 -2.8234778 -4.2746155 -0.1506566 -0.3659257 -0.1631608
in kB -0.3983943 -0.3769760 -0.5707243 -0.0201149 -0.0488565 -0.0217844
external PRESSURE = -0.4486982 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.339E+02 0.116E+02 0.349E+02 0.373E+02 -.101E+02 -.352E+02 -.358E+01 -.183E+01 0.400E+00 0.704E-02 -.155E-02 -.376E-03
-.281E+02 0.223E+02 0.162E+03 0.250E+02 -.250E+02 -.161E+03 0.313E+01 0.213E+01 -.897E+00 0.829E-02 -.269E-03 0.186E-02
-.117E+03 -.168E+03 0.561E+02 0.118E+03 0.169E+03 -.558E+02 -.724E+00 -.683E+00 -.837E-01 0.485E-02 -.232E-02 -.282E-03
0.813E+02 0.184E+03 -.949E+02 -.836E+02 -.188E+03 0.993E+02 0.237E+01 0.456E+01 -.440E+01 0.436E-02 0.188E-03 -.153E-02
0.204E+02 0.584E+01 0.408E+00 -.206E+02 -.611E+01 -.387E+00 0.330E+00 0.387E+00 -.715E-01 0.576E-03 0.156E-02 -.761E-04
0.177E+03 -.143E+03 0.313E+02 -.182E+03 0.146E+03 -.339E+02 0.468E+01 -.391E+01 0.259E+01 0.451E-02 -.838E-03 0.951E-03
-.170E+02 0.241E+02 0.778E+02 0.178E+02 -.265E+02 -.825E+02 -.694E+00 0.248E+01 0.491E+01 0.158E-02 -.103E-04 0.613E-03
-.489E+02 -.475E+02 0.434E+02 0.523E+02 0.506E+02 -.471E+02 -.350E+01 -.298E+01 0.349E+01 0.593E-03 -.460E-03 0.246E-03
-.150E+02 -.587E+02 -.413E+02 0.142E+02 0.611E+02 0.466E+02 0.108E+01 -.229E+01 -.523E+01 0.141E-02 -.634E-03 -.269E-03
-.318E+02 0.746E+02 -.176E+02 0.352E+02 -.786E+02 0.182E+02 -.359E+01 0.416E+01 -.595E+00 0.905E-03 -.171E-04 -.219E-03
0.245E+02 0.759E+01 -.731E+02 -.253E+02 -.542E+01 0.776E+02 0.873E+00 -.232E+01 -.485E+01 0.858E-03 -.256E-03 -.146E-03
0.665E+02 0.485E+02 0.125E+02 -.711E+02 -.504E+02 -.143E+02 0.481E+01 0.205E+01 0.192E+01 0.520E-03 -.398E-03 -.235E-05
-.356E+02 0.290E+02 -.144E+01 0.403E+02 -.323E+02 0.165E+01 -.477E+01 0.331E+01 -.206E+00 0.739E-03 -.192E-03 -.310E-05
0.232E+02 -.121E+02 0.446E+02 -.255E+02 0.135E+02 -.497E+02 0.228E+01 -.144E+01 0.514E+01 -.221E-03 0.559E-03 -.842E-03
0.205E+02 -.218E+02 -.416E+02 -.225E+02 0.243E+02 0.465E+02 0.195E+01 -.257E+01 -.485E+01 -.170E-03 0.725E-03 0.711E-03
0.816E+02 0.111E+02 0.786E+01 -.863E+02 -.137E+02 -.830E+01 0.476E+01 0.277E+01 0.505E+00 0.172E-04 -.136E-03 0.165E-03
0.303E+02 -.714E+02 -.362E+02 -.311E+02 0.759E+02 0.393E+02 0.638E+00 -.455E+01 -.320E+01 0.505E-03 0.332E-03 0.260E-03
0.152E+02 -.436E+02 0.622E+02 -.137E+02 0.451E+02 -.670E+02 -.163E+01 -.154E+01 0.498E+01 0.125E-02 0.135E-03 -.337E-03
0.327E+02 0.159E+03 0.187E+03 -.332E+02 -.164E+03 -.221E+03 0.436E+00 0.494E+01 0.342E+02 0.791E-02 0.285E-02 -.324E-03
-.283E+03 0.527E+02 -.169E+03 0.312E+03 -.546E+02 0.185E+03 -.296E+02 0.182E+01 -.156E+02 0.513E-02 -.236E-02 -.157E-02
0.640E+02 -.707E+02 -.228E+03 -.577E+02 0.688E+02 0.262E+03 -.632E+01 0.211E+01 -.348E+02 0.799E-02 -.218E-02 -.710E-03
-----------------------------------------------------------------------------------------------
0.270E+02 -.657E+01 0.167E+02 0.568E-13 0.853E-13 0.000E+00 -.271E+02 0.659E+01 -.167E+02 0.586E-01 -.527E-02 -.188E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05083 10.02729 10.48307 -0.219467 -0.284510 0.165227
6.73584 10.90559 9.00232 -0.013128 -0.563764 -0.330084
7.30550 12.08557 9.29829 0.051001 0.371086 0.165618
4.83366 7.67052 11.06971 0.105829 -0.015336 -0.059860
24.46770 9.97257 9.67542 0.126035 0.120752 -0.049689
4.00849 11.77412 10.69046 0.028928 -0.067813 -0.015359
6.88439 10.41881 8.02358 0.131859 0.099133 0.269135
7.95774 12.65158 8.63174 -0.103756 0.094234 -0.211599
7.10694 12.52225 10.28083 0.265040 0.116921 0.050236
5.55288 6.83528 11.19309 -0.183282 0.185288 0.042084
4.66294 8.15829 12.05700 0.030884 -0.144938 -0.350654
3.87743 7.26492 10.69077 0.137655 0.065799 0.116024
25.36083 9.35268 9.71416 -0.033984 -0.049326 0.007592
24.04009 10.24248 8.71239 -0.041057 -0.044498 0.001398
24.10409 10.45107 10.58090 -0.051629 -0.029655 0.038670
3.05545 11.22108 10.59046 0.047515 0.160126 0.069849
3.87541 12.67331 11.31621 -0.166356 -0.079770 -0.152320
4.34659 12.08078 9.67727 -0.145696 0.010963 0.228917
5.34539 8.58569 10.08116 -0.017978 0.045070 0.199164
7.46365 9.90246 11.31173 0.028495 -0.143280 -0.053639
4.99197 10.96278 11.34041 0.023090 0.153519 -0.130710
-----------------------------------------------------------------------------------
total drift: 0.005425 0.010013 -0.014325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2790155610 eV
energy without entropy= -112.2899403390 energy(sigma->0) = -112.28265715
d Force = 0.1188147E-01[-0.840E-03, 0.246E-01] d Energy = 0.1164056E-01 0.241E-03
d Force = 0.4365791E+01[ 0.458E+01, 0.416E+01] d Ewald = 0.4366034E+01-0.244E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7895217E-02 (-0.3969263E+00)
number of electron 53.9999968 magnetization 1.8996913
augmentation part 2.3920822 magnetization 0.2139393
free energy = -0.112286905660E+03 energy without entropy= -0.112298842214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1197043E-02 (-0.8490879E-02)
number of electron 53.9999968 magnetization 1.8982282
augmentation part 2.3961154 magnetization 0.2477091
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
0.6373
free energy = -0.112288102703E+03 energy without entropy= -0.112293401840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6108872E-02 (-0.3526180E-03)
number of electron 53.9999968 magnetization 1.8983916
augmentation part 2.3925717 magnetization 0.2140349
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6500
0.8071 0.4929
free energy = -0.112294211575E+03 energy without entropy= -0.112307662389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5692876E-03 (-0.1334498E-03)
number of electron 53.9999968 magnetization 1.9001528
augmentation part 2.3913803 magnetization 0.2014809
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
1.1478 0.7774 0.7774
free energy = -0.112294780862E+03 energy without entropy= -0.112309750508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6449590E-03 (-0.3151529E-03)
number of electron 53.9999968 magnetization 1.8984026
augmentation part 2.3992339 magnetization 0.3031856
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
2.0552 0.7187 0.4046 0.4046
free energy = -0.112295425821E+03 energy without entropy= -0.112292990376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1586735E-02 (-0.1762952E-03)
number of electron 53.9999968 magnetization 1.8982900
augmentation part 2.3932881 magnetization 0.2258241
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
2.0298 0.9572 0.6832 0.4086 0.4086
free energy = -0.112293839086E+03 energy without entropy= -0.112304846418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1524253E-02 (-0.3154120E-04)
number of electron 53.9999968 magnetization 1.8982825
augmentation part 2.3923639 magnetization 0.2154361
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9143
2.0303 0.9972 0.9972 0.6579 0.4017 0.4017
free energy = -0.112295363340E+03 energy without entropy= -0.112308010154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2147320E-03 (-0.1083769E-04)
number of electron 53.9999968 magnetization 1.8982637
augmentation part 2.3927575 magnetization 0.2198787
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8543
2.0605 0.9440 0.9440 0.4026 0.4026 0.6659 0.5604
free energy = -0.112295578072E+03 energy without entropy= -0.112307388652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2824938E-04 (-0.1159694E-05)
number of electron 53.9999968 magnetization 1.8982690
augmentation part 2.3927671 magnetization 0.2201719
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7572
2.0580 0.8862 0.8862 0.6649 0.4047 0.4047 0.4225 0.3307
free energy = -0.112295606321E+03 energy without entropy= -0.112307396599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6518970E-04 (-0.3851868E-06)
number of electron 53.9999968 magnetization 1.8982307
augmentation part 2.3927910 magnetization 0.2201729
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0741
2.0760 1.6861 1.6861 1.0517 1.0517 0.4021 0.4021 0.6362 0.6746
free energy = -0.112295541131E+03 energy without entropy= -0.112307350326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1027250E-03 (-0.1811525E-05)
number of electron 53.9999968 magnetization 1.8981434
augmentation part 2.3928292 magnetization 0.2201607
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
2.2121 1.8829 1.8829 1.2100 1.2100 0.4022 0.4022 0.7081 0.7081 0.6275
free energy = -0.112295643856E+03 energy without entropy= -0.112307313408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7232554E-04 (-0.3677427E-05)
number of electron 53.9999968 magnetization 1.8980931
augmentation part 2.3929291 magnetization 0.2207730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
2.2971 1.7862 1.7862 1.3195 1.3195 0.4022 0.4022 0.9154 0.8073 0.6457
0.6457
free energy = -0.112295716182E+03 energy without entropy= -0.112307200448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5736030E-04 (-0.8980340E-06)
number of electron 53.9999968 magnetization 1.8980330
augmentation part 2.3929064 magnetization 0.2211018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
2.3993 1.7267 1.7267 1.5173 1.5173 0.4022 0.4022 0.9281 0.9281 0.7401
0.6655 0.6188
free energy = -0.112295773542E+03 energy without entropy= -0.112307234511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3780291E-04 (-0.1789425E-06)
number of electron 53.9999968 magnetization 1.8980101
augmentation part 2.3928516 magnetization 0.2206786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.4867 1.7439 1.7439 1.3851 1.3851 1.1024 1.1024 0.4021 0.4021 0.7465
0.7465 0.6544 0.6214
free energy = -0.112295811345E+03 energy without entropy= -0.112307377452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1459222E-04 (-0.5617048E-07)
number of electron 53.9999968 magnetization 1.8979674
augmentation part 2.3928643 magnetization 0.2206022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
2.5329 1.7693 1.7693 1.3342 1.3342 1.3556 1.3556 0.4021 0.4021 0.8359
0.8359 0.7026 0.6343 0.6191
free energy = -0.112295825937E+03 energy without entropy= -0.112307388846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2359442E-04 (-0.5260851E-07)
number of electron 53.9999968 magnetization 1.8979023
augmentation part 2.3928868 magnetization 0.2205915
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.5718 1.7636 1.7636 1.9713 1.4724 1.4724 0.9781 0.9781 0.4021 0.4021
0.9002 0.7928 0.6835 0.6153 0.6470
free energy = -0.112295849532E+03 energy without entropy= -0.112307400795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2764414E-04 (-0.5036079E-07)
number of electron 53.9999968 magnetization 1.8978615
augmentation part 2.3928817 magnetization 0.2205407
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
2.8780 2.3968 1.7651 1.7651 1.5027 1.5027 1.0659 1.0659 0.4021 0.4021
0.8647 0.8647 0.7600 0.6762 0.6219 0.6331
free energy = -0.112295877176E+03 energy without entropy= -0.112307448164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1321699E-04 (-0.3458302E-07)
number of electron 53.9999968 magnetization 1.8978150
augmentation part 2.3928730 magnetization 0.2204949
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
3.2502 2.4271 1.7722 1.7722 1.5350 1.5350 1.0978 1.0978 0.4021 0.4021
0.9225 0.9225 0.7737 0.7737 0.6672 0.6251 0.6251
free energy = -0.112295890393E+03 energy without entropy= -0.112307472606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1176500E-04 (-0.2736008E-07)
number of electron 53.9999968 magnetization 1.8977711
augmentation part 2.3928704 magnetization 0.2204258
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
4.3726 2.4948 1.7731 1.7731 1.6690 1.4844 1.4844 1.0971 1.0971 0.4021
0.4021 1.0916 0.8415 0.8415 0.7066 0.6593 0.6380 0.6147
free energy = -0.112295902158E+03 energy without entropy= -0.112307493601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7576147E-05 (-0.2487261E-07)
number of electron 53.9999968 magnetization 1.8977711
augmentation part 2.3928704 magnetization 0.2204258
free energy = -0.112295909734E+03 energy without entropy= -0.112307507545E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6837 2 -59.0010 3 -59.3532 4 -59.6048 5 -59.0279
6 -59.5810 7 -42.3429 8 -42.5105 9 -42.3277 10 -41.7647
11 -41.8596 12 -41.8296 13 -42.4883 14 -42.4913 15 -42.5024
16 -41.7633 17 -41.8070 18 -41.8452 19 -80.3495 20 -79.8805
21 -80.2471
E-fermi : -5.7121 XC(G=0): -0.2756 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2860 1.00000
2 -24.7570 1.00000
3 -23.2854 1.00000
4 -19.3165 1.00000
5 -17.2515 1.00000
6 -16.8470 1.00000
7 -16.5948 1.00000
8 -14.4616 1.00000
9 -12.7815 1.00000
10 -11.9201 1.00000
11 -11.5409 1.00000
12 -10.8917 1.00000
13 -10.8169 1.00000
14 -10.5656 1.00000
15 -10.5600 1.00000
16 -10.5505 1.00000
17 -10.4702 1.00000
18 -10.0791 1.00000
19 -9.3706 1.00000
20 -8.5844 1.00000
21 -7.8975 1.00000
22 -7.5690 1.00000
23 -7.3536 1.00000
24 -7.0677 1.00000
25 -6.8272 1.00000
26 -6.8063 1.00000
27 -6.1708 1.00277
28 -5.8446 0.94607
29 -1.9130 -0.00000
30 -0.6108 -0.00000
31 -0.4400 -0.00000
32 -0.1552 0.00000
33 -0.0692 0.00000
34 0.0939 0.00000
35 0.1339 0.00000
36 0.1904 0.00000
37 0.2513 0.00000
38 0.2659 0.00000
39 0.2893 0.00000
40 0.3331 0.00000
41 0.3509 0.00000
42 0.4041 0.00000
43 0.4705 0.00000
44 0.5081 0.00000
45 0.5321 0.00000
46 0.5384 0.00000
47 0.5616 0.00000
48 0.6012 0.00000
49 0.6154 0.00000
50 0.6489 0.00000
51 0.6926 0.00000
52 0.7177 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2515 1.00000
2 -24.7403 1.00000
3 -22.1805 1.00000
4 -19.1709 1.00000
5 -16.8319 1.00000
6 -16.5909 1.00000
7 -16.3221 1.00000
8 -14.3743 1.00000
9 -12.7362 1.00000
10 -11.8720 1.00000
11 -11.5130 1.00000
12 -10.8734 1.00000
13 -10.7977 1.00000
14 -10.5531 1.00000
15 -10.4558 1.00000
16 -10.3243 1.00000
17 -10.3151 1.00000
18 -10.0113 1.00000
19 -9.0104 1.00000
20 -7.9280 1.00000
21 -7.7368 1.00000
22 -7.3250 1.00000
23 -7.0881 1.00000
24 -6.8158 1.00000
25 -6.6781 1.00000
26 -6.0125 1.02756
27 -5.5619 0.02360
28 -3.2341 -0.00000
29 -1.6860 -0.00000
30 -0.4708 -0.00000
31 -0.3312 0.00000
32 -0.1315 0.00000
33 -0.0480 0.00000
34 0.1152 0.00000
35 0.1733 0.00000
36 0.2238 0.00000
37 0.3043 0.00000
38 0.3260 0.00000
39 0.3524 0.00000
40 0.3666 0.00000
41 0.3884 0.00000
42 0.4795 0.00000
43 0.5012 0.00000
44 0.5500 0.00000
45 0.5574 0.00000
46 0.5697 0.00000
47 0.5836 0.00000
48 0.6367 0.00000
49 0.6671 0.00000
50 0.6874 0.00000
51 0.7450 0.00000
52 0.7626 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.396 -0.004 0.002 -0.009 -0.007 0.004 -0.017
27.396 38.238 -0.005 0.003 -0.013 -0.009 0.005 -0.024
-0.004 -0.005 4.355 0.001 0.000 8.124 0.001 0.001
0.002 0.003 0.001 4.355 0.000 0.001 8.124 0.001
-0.009 -0.013 0.000 0.000 4.354 0.001 0.001 8.123
-0.007 -0.009 8.124 0.001 0.001 15.165 0.002 0.001
0.004 0.005 0.001 8.124 0.001 0.002 15.166 0.001
-0.017 -0.024 0.001 0.001 8.123 0.001 0.001 15.164
pseudopotential strength for first ion, spin component: 2
19.635 27.402 -0.004 0.003 -0.008 -0.007 0.005 -0.015
27.402 38.245 -0.005 0.004 -0.011 -0.010 0.007 -0.021
-0.004 -0.005 4.356 0.001 0.000 8.127 0.002 0.001
0.003 0.004 0.001 4.356 0.000 0.002 8.126 0.001
-0.008 -0.011 0.000 0.000 4.357 0.001 0.001 8.127
-0.007 -0.010 8.127 0.002 0.001 15.170 0.003 0.001
0.005 0.007 0.002 8.126 0.001 0.003 15.170 0.002
-0.015 -0.021 0.001 0.001 8.127 0.001 0.002 15.172
total augmentation occupancy for first ion, spin component: 1
11.696 -6.050 -0.361 0.921 -0.028 0.160 -0.410 0.008
-6.050 3.327 0.291 -0.663 0.087 -0.116 0.276 -0.023
-0.361 0.291 5.468 0.566 0.084 -1.741 -0.276 -0.026
0.921 -0.663 0.566 4.775 0.144 -0.276 -1.439 -0.077
-0.028 0.087 0.084 0.144 6.077 -0.025 -0.078 -1.978
0.160 -0.116 -1.741 -0.276 -0.025 0.579 0.118 0.006
-0.410 0.276 -0.276 -1.439 -0.078 0.118 0.455 0.039
0.008 -0.023 -0.026 -0.077 -1.978 0.006 0.039 0.674
total augmentation occupancy for first ion, spin component: 2
0.001 -0.005 0.004 -0.003 0.016 -0.001 0.000 -0.010
-0.005 0.003 -0.001 -0.005 -0.023 0.001 0.001 0.009
0.004 -0.001 -0.011 0.001 0.003 0.000 0.001 -0.002
-0.003 -0.005 0.001 -0.000 0.006 0.001 -0.005 -0.003
0.016 -0.023 0.003 0.006 0.001 -0.002 -0.003 -0.010
-0.001 0.001 0.000 0.001 -0.002 0.001 -0.001 0.001
0.000 0.001 0.001 -0.005 -0.003 -0.001 0.003 0.001
-0.010 0.009 -0.002 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 925.23089 1868.39979 901.87231 142.69663 -242.26970 -205.09841
Hartree 1587.44930 2418.16887 1608.78441 110.82404 -205.64096 -167.24823
E(xc) -214.72660 -214.30158 -214.20035 -0.01774 0.19665 -0.09344
Local -3087.04595 -4849.94944 -3072.21197 -252.61012 438.87450 370.53992
n-local -87.54477 -87.92712 -90.54327 0.33770 -5.20738 -0.04691
augment 14.61956 14.13048 14.26820 -0.24229 1.76981 0.23989
Kinetic 857.98430 847.68875 847.01768 -1.29038 12.01258 1.51601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0891063 -2.8461068 -4.0688494 -0.3021617 -0.2644970 -0.1911682
in kB -0.4124413 -0.3799973 -0.5432515 -0.0403430 -0.0353143 -0.0255238
external PRESSURE = -0.4452301 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.357E+02 0.972E+01 0.344E+02 0.389E+02 -.843E+01 -.347E+02 -.340E+01 -.152E+01 0.408E+00 0.110E-03 -.898E-05 -.196E-05
-.295E+02 0.225E+02 0.160E+03 0.265E+02 -.250E+02 -.160E+03 0.307E+01 0.217E+01 -.793E+00 0.130E-03 -.258E-04 -.214E-04
-.116E+03 -.167E+03 0.566E+02 0.117E+03 0.168E+03 -.563E+02 -.757E+00 -.748E+00 -.987E-01 0.114E-03 -.578E-04 -.471E-04
0.802E+02 0.185E+03 -.938E+02 -.825E+02 -.189E+03 0.981E+02 0.225E+01 0.465E+01 -.440E+01 0.812E-04 -.115E-04 -.108E-04
0.207E+02 0.621E+01 0.376E+00 -.209E+02 -.649E+01 -.358E+00 0.355E+00 0.405E+00 -.782E-01 -.152E-04 0.382E-04 -.384E-05
0.177E+03 -.143E+03 0.309E+02 -.182E+03 0.147E+03 -.335E+02 0.467E+01 -.389E+01 0.258E+01 0.887E-04 -.313E-04 -.123E-04
-.175E+02 0.248E+02 0.775E+02 0.183E+02 -.273E+02 -.823E+02 -.728E+00 0.257E+01 0.492E+01 0.316E-04 0.570E-06 0.108E-04
-.481E+02 -.478E+02 0.437E+02 0.515E+02 0.509E+02 -.475E+02 -.345E+01 -.303E+01 0.353E+01 0.288E-04 -.130E-04 -.899E-06
-.154E+02 -.583E+02 -.414E+02 0.146E+02 0.608E+02 0.468E+02 0.104E+01 -.227E+01 -.527E+01 0.225E-04 -.899E-05 -.109E-04
-.321E+02 0.747E+02 -.174E+02 0.357E+02 -.788E+02 0.180E+02 -.365E+01 0.419E+01 -.597E+00 0.369E-04 -.302E-04 0.132E-05
0.247E+02 0.780E+01 -.732E+02 -.255E+02 -.557E+01 0.779E+02 0.902E+00 -.232E+01 -.490E+01 0.184E-04 0.436E-05 0.139E-04
0.665E+02 0.486E+02 0.124E+02 -.712E+02 -.506E+02 -.142E+02 0.482E+01 0.205E+01 0.190E+01 -.560E-05 -.207E-04 -.876E-05
-.357E+02 0.289E+02 -.142E+01 0.404E+02 -.322E+02 0.163E+01 -.478E+01 0.329E+01 -.204E+00 -.169E-04 0.110E-04 -.131E-06
0.231E+02 -.122E+02 0.446E+02 -.254E+02 0.137E+02 -.498E+02 0.227E+01 -.146E+01 0.515E+01 0.241E-05 0.909E-05 0.332E-05
0.204E+02 -.219E+02 -.416E+02 -.224E+02 0.245E+02 0.465E+02 0.194E+01 -.259E+01 -.486E+01 0.248E-05 0.800E-05 -.615E-05
0.815E+02 0.111E+02 0.789E+01 -.861E+02 -.136E+02 -.832E+01 0.473E+01 0.275E+01 0.516E+00 0.233E-04 -.817E-05 -.795E-06
0.304E+02 -.714E+02 -.361E+02 -.312E+02 0.758E+02 0.390E+02 0.650E+00 -.454E+01 -.316E+01 0.242E-04 -.130E-04 -.895E-05
0.152E+02 -.436E+02 0.623E+02 -.137E+02 0.451E+02 -.672E+02 -.162E+01 -.155E+01 0.501E+01 0.275E-04 -.113E-04 0.450E-05
0.355E+02 0.158E+03 0.188E+03 -.366E+02 -.162E+03 -.222E+03 0.103E+01 0.460E+01 0.342E+02 0.133E-03 0.208E-03 -.746E-04
-.282E+03 0.534E+02 -.170E+03 0.311E+03 -.556E+02 0.186E+03 -.295E+02 0.212E+01 -.158E+02 0.479E-04 -.148E-03 0.402E-04
0.626E+02 -.717E+02 -.227E+03 -.560E+02 0.697E+02 0.262E+03 -.646E+01 0.214E+01 -.348E+02 0.151E-03 -.167E-04 -.266E-04
-----------------------------------------------------------------------------------------------
0.266E+02 -.702E+01 0.167E+02 -.711E-14 0.000E+00 -.568E-13 -.266E+02 0.702E+01 -.167E+02 0.103E-02 -.127E-03 -.161E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05106 10.02885 10.48746 -0.138373 -0.232077 0.175751
6.74455 10.90083 9.00201 0.045596 -0.377041 -0.105928
7.30803 12.08894 9.29123 -0.032301 0.153914 0.107116
4.83561 7.67153 11.06611 0.020040 0.078109 -0.142817
24.46605 9.97063 9.67574 0.145728 0.117553 -0.059745
4.00632 11.77350 10.69486 -0.081752 -0.010519 -0.017646
6.89670 10.40407 8.03321 0.126604 0.075663 0.150367
7.94747 12.66109 8.61947 -0.073091 0.096734 -0.236241
7.11715 12.52079 10.27547 0.232765 0.157424 0.086880
5.55667 6.84283 11.18707 -0.102698 0.105024 0.031367
4.66204 8.15425 12.05130 0.031434 -0.093465 -0.249523
3.87901 7.26532 10.69084 0.132893 0.041174 0.089972
25.36097 9.35353 9.71402 -0.031471 -0.055893 0.008269
24.04089 10.24293 8.71279 -0.050886 -0.042820 -0.013016
24.10490 10.45133 10.58011 -0.064175 -0.019555 0.062441
3.05126 11.21959 10.59272 0.106755 0.180463 0.092895
3.87015 12.67603 11.31905 -0.156002 -0.137672 -0.179841
4.34135 12.07955 9.68197 -0.131148 0.031825 0.186532
5.33633 8.59684 10.07953 -0.037248 -0.070777 0.193674
7.45991 9.88983 11.32436 -0.031858 -0.124407 -0.089440
4.99138 10.96685 11.34166 0.089187 0.126342 -0.091067
-----------------------------------------------------------------------------------
total drift: 0.011468 0.004072 -0.008641
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2959097341 eV
energy without entropy= -112.3075075446 energy(sigma->0) = -112.29977567
d Force = 0.1649449E-01[ 0.138E-01, 0.192E-01] d Energy = 0.1689417E-01-0.400E-03
d Force = 0.1867561E+01[ 0.194E+01, 0.180E+01] d Ewald = 0.1867534E+01 0.270E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016894 1 .order -0.016494 -0.019220 -0.013769
(g-gl).g = 0.791E-01 g.g = 0.767E-01 gl.gl = 0.829E-01
g(Force) = 0.767E-01 g(Stress)= 0.000E+00 ortho =-0.199E-02
gamma = 0.95353
trial = 0.25691
opt step = 0.58193 (harmonic = 0.90581) maximal distance =0.02860861
next E = -112.305429 (d E = -0.02641)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9463765E-03 (-0.6348345E+00)
number of electron 53.9999967 magnetization 1.8988727
augmentation part 2.3928099 magnetization 0.2056480
free energy = -0.112294955782E+03 energy without entropy= -0.112308643941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3141071E-02 (-0.1377691E-01)
number of electron 53.9999967 magnetization 1.8967951
augmentation part 2.3992291 magnetization 0.2627846
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
0.5915
free energy = -0.112298096853E+03 energy without entropy= -0.112300610410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8159243E-02 (-0.6584036E-03)
number of electron 53.9999967 magnetization 1.8969721
augmentation part 2.3940265 magnetization 0.2111284
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6277
0.7942 0.4613
free energy = -0.112306256096E+03 energy without entropy= -0.112320815345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1185607E-02 (-0.2248245E-03)
number of electron 53.9999967 magnetization 1.8994749
augmentation part 2.3919088 magnetization 0.1891352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
0.9893 0.7681 0.7681
free energy = -0.112307441703E+03 energy without entropy= -0.112325383879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8612177E-03 (-0.5610300E-03)
number of electron 53.9999967 magnetization 1.8972261
augmentation part 2.4021562 magnetization 0.3235914
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
2.0494 0.7202 0.4113 0.4113
free energy = -0.112308302920E+03 energy without entropy= -0.112303272615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2202980E-02 (-0.3055676E-03)
number of electron 53.9999967 magnetization 1.8973434
augmentation part 2.3941826 magnetization 0.2182783
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
2.0213 0.9817 0.6841 0.4075 0.4075
free energy = -0.112306099940E+03 energy without entropy= -0.112319081264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2255795E-02 (-0.4731884E-04)
number of electron 53.9999967 magnetization 1.8974780
augmentation part 2.3935328 magnetization 0.2123999
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9240
2.0264 1.0271 1.0271 0.6575 0.4028 0.4028
free energy = -0.112308355735E+03 energy without entropy= -0.112322095252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2079685E-03 (-0.2039214E-04)
number of electron 53.9999967 magnetization 1.8974581
augmentation part 2.3941190 magnetization 0.2189578
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
2.0581 0.9611 0.9611 0.4029 0.4029 0.6669 0.5609
free energy = -0.112308563704E+03 energy without entropy= -0.112321027667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4147131E-04 (-0.2088628E-05)
number of electron 53.9999967 magnetization 1.8974596
augmentation part 2.3940619 magnetization 0.2188256
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
2.0586 0.9687 0.9687 0.4028 0.4028 0.6672 0.5692 0.0356
free energy = -0.112308605175E+03 energy without entropy= -0.112321146144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1212898E-03 (-0.9742241E-06)
number of electron 53.9999967 magnetization 1.8974935
augmentation part 2.3941018 magnetization 0.2191338
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
2.0886 1.6757 1.6757 1.0648 1.0648 0.4027 0.4027 0.6415 0.6804
free energy = -0.112308483885E+03 energy without entropy= -0.112321012106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 11) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1412313E-03 (-0.3536130E-05)
number of electron 53.9999967 magnetization 1.8975269
augmentation part 2.3941374 magnetization 0.2194530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
2.2158 1.9355 1.9355 1.2091 1.2091 0.4027 0.4027 0.7168 0.7168 0.6268
free energy = -0.112308625117E+03 energy without entropy= -0.112320910734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4526375E-04 (-0.7531464E-05)
number of electron 53.9999967 magnetization 1.8975252
augmentation part 2.3942593 magnetization 0.2200015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
2.2702 1.8644 1.8644 1.3166 1.3166 0.4027 0.4027 0.9392 0.8180 0.6443
0.6443
free energy = -0.112308670381E+03 energy without entropy= -0.112320713232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5614707E-04 (-0.2568516E-05)
number of electron 53.9999967 magnetization 1.8975142
augmentation part 2.3941979 magnetization 0.2202496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
2.3715 1.7846 1.7846 1.5664 1.5664 0.4027 0.4027 0.9830 0.8935 0.7342
0.6666 0.6172
free energy = -0.112308726528E+03 energy without entropy= -0.112320789060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4011392E-04 (-0.2791727E-06)
number of electron 53.9999967 magnetization 1.8975187
augmentation part 2.3941281 magnetization 0.2197842
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
2.4475 1.8171 1.8171 1.4396 1.4396 1.0301 1.0301 0.4027 0.4027 0.7740
0.7740 0.6453 0.6241
free energy = -0.112308766642E+03 energy without entropy= -0.112320949605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1332909E-04 (-0.1269856E-06)
number of electron 53.9999967 magnetization 1.8975238
augmentation part 2.3941452 magnetization 0.2198014
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
2.5037 1.8395 1.8395 1.3938 1.3938 1.2603 1.2603 0.4027 0.4027 0.8664
0.8664 0.7014 0.6401 0.6080
free energy = -0.112308779971E+03 energy without entropy= -0.112320946315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1459764E-04 (-0.5651911E-07)
number of electron 53.9999967 magnetization 1.8975274
augmentation part 2.3941716 magnetization 0.2198618
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
2.5180 1.8436 1.8436 1.7726 1.4598 1.4598 0.4027 0.4027 0.9255 0.9255
0.8710 0.8710 0.6901 0.6479 0.6113
free energy = -0.112308794568E+03 energy without entropy= -0.112320946064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1316662E-04 (-0.2674676E-07)
number of electron 53.9999967 magnetization 1.8975319
augmentation part 2.3941729 magnetization 0.2198864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1819
1.8402 1.8402 2.5869 2.2240 1.5554 1.5554 1.0281 1.0281 0.4027 0.4027
0.8717 0.8717 0.7743 0.6798 0.6294 0.6195
free energy = -0.112308807735E+03 energy without entropy= -0.112320967022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1039216E-04 (-0.2762895E-07)
number of electron 53.9999967 magnetization 1.8975364
augmentation part 2.3941610 magnetization 0.2198845
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
2.7523 1.8436 1.8436 2.3019 1.5979 1.5979 1.0920 1.0920 0.4027 0.4027
0.9366 0.9366 0.7556 0.7556 0.6718 0.6221 0.6221
free energy = -0.112308818127E+03 energy without entropy= -0.112320988347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7358530E-05 (-0.1610457E-07)
number of electron 53.9999967 magnetization 1.8975364
augmentation part 2.3941610 magnetization 0.2198845
free energy = -0.112308825486E+03 energy without entropy= -0.112321002552E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6886 2 -59.0163 3 -59.3607 4 -59.5908 5 -59.0301
6 -59.5782 7 -42.3931 8 -42.5349 9 -42.3544 10 -41.8120
11 -41.8885 12 -41.8316 13 -42.4908 14 -42.4975 15 -42.5125
16 -41.7263 17 -41.7731 18 -41.8447 19 -80.3385 20 -79.8796
21 -80.2531
E-fermi : -5.7185 XC(G=0): -0.2740 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2951 1.00000
2 -24.7599 1.00000
3 -23.2712 1.00000
4 -19.2988 1.00000
5 -17.2590 1.00000
6 -16.8610 1.00000
7 -16.5908 1.00000
8 -14.4927 1.00000
9 -12.7928 1.00000
10 -11.9164 1.00000
11 -11.5529 1.00000
12 -10.8914 1.00000
13 -10.8210 1.00000
14 -10.5666 1.00000
15 -10.5663 1.00000
16 -10.5527 1.00000
17 -10.4691 1.00000
18 -10.0899 1.00000
19 -9.3657 1.00000
20 -8.5681 1.00000
21 -7.8936 1.00000
22 -7.5778 1.00000
23 -7.3506 1.00000
24 -7.0777 1.00000
25 -6.8225 1.00000
26 -6.8001 1.00000
27 -6.1702 1.00318
28 -5.8508 0.94560
29 -1.9325 -0.00000
30 -0.6089 -0.00000
31 -0.4388 -0.00000
32 -0.1532 0.00000
33 -0.0676 0.00000
34 0.1029 0.00000
35 0.1407 0.00000
36 0.1999 0.00000
37 0.2599 0.00000
38 0.2765 0.00000
39 0.2979 0.00000
40 0.3483 0.00000
41 0.3564 0.00000
42 0.4114 0.00000
43 0.4770 0.00000
44 0.5163 0.00000
45 0.5460 0.00000
46 0.5495 0.00000
47 0.5683 0.00000
48 0.6124 0.00000
49 0.6293 0.00000
50 0.6672 0.00000
51 0.7042 0.00000
52 0.7348 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2626 1.00000
2 -24.7435 1.00000
3 -22.1640 1.00000
4 -19.1546 1.00000
5 -16.8463 1.00000
6 -16.5869 1.00000
7 -16.3305 1.00000
8 -14.4045 1.00000
9 -12.7477 1.00000
10 -11.8685 1.00000
11 -11.5248 1.00000
12 -10.8739 1.00000
13 -10.8012 1.00000
14 -10.5542 1.00000
15 -10.4557 1.00000
16 -10.3305 1.00000
17 -10.3170 1.00000
18 -10.0234 1.00000
19 -9.0023 1.00000
20 -7.9177 1.00000
21 -7.7258 1.00000
22 -7.3194 1.00000
23 -7.1040 1.00000
24 -6.8172 1.00000
25 -6.6666 1.00000
26 -6.0143 1.02859
27 -5.5677 0.02263
28 -3.2397 -0.00000
29 -1.7064 -0.00000
30 -0.4692 -0.00000
31 -0.3314 0.00000
32 -0.1302 0.00000
33 -0.0443 0.00000
34 0.1115 0.00000
35 0.1671 0.00000
36 0.2160 0.00000
37 0.2974 0.00000
38 0.3246 0.00000
39 0.3408 0.00000
40 0.3618 0.00000
41 0.3869 0.00000
42 0.4729 0.00000
43 0.4921 0.00000
44 0.5421 0.00000
45 0.5482 0.00000
46 0.5670 0.00000
47 0.5734 0.00000
48 0.6349 0.00000
49 0.6554 0.00000
50 0.6782 0.00000
51 0.7335 0.00000
52 0.7552 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.396 -0.003 0.002 -0.009 -0.006 0.003 -0.017
27.396 38.238 -0.004 0.002 -0.013 -0.008 0.005 -0.024
-0.003 -0.004 4.355 0.001 0.000 8.124 0.001 0.001
0.002 0.002 0.001 4.355 0.000 0.001 8.124 0.001
-0.009 -0.013 0.000 0.000 4.354 0.001 0.001 8.123
-0.006 -0.008 8.124 0.001 0.001 15.165 0.003 0.001
0.003 0.005 0.001 8.124 0.001 0.003 15.165 0.001
-0.017 -0.024 0.001 0.001 8.123 0.001 0.001 15.164
pseudopotential strength for first ion, spin component: 2
19.635 27.402 -0.003 0.003 -0.008 -0.006 0.005 -0.015
27.402 38.245 -0.005 0.004 -0.011 -0.009 0.007 -0.021
-0.003 -0.005 4.356 0.001 0.000 8.127 0.002 0.001
0.003 0.004 0.001 4.356 0.001 0.002 8.126 0.001
-0.008 -0.011 0.000 0.001 4.356 0.001 0.001 8.127
-0.006 -0.009 8.127 0.002 0.001 15.170 0.003 0.001
0.005 0.007 0.002 8.126 0.001 0.003 15.169 0.002
-0.015 -0.021 0.001 0.001 8.127 0.001 0.002 15.171
total augmentation occupancy for first ion, spin component: 1
11.672 -6.036 -0.420 0.905 -0.102 0.184 -0.402 0.037
-6.036 3.319 0.323 -0.652 0.133 -0.130 0.272 -0.041
-0.420 0.323 5.466 0.580 0.086 -1.740 -0.281 -0.026
0.905 -0.652 0.580 4.764 0.156 -0.281 -1.437 -0.083
-0.102 0.133 0.086 0.156 6.059 -0.025 -0.083 -1.971
0.184 -0.130 -1.740 -0.281 -0.025 0.579 0.119 0.006
-0.402 0.272 -0.281 -1.437 -0.083 0.119 0.455 0.041
0.037 -0.041 -0.026 -0.083 -1.971 0.006 0.041 0.671
total augmentation occupancy for first ion, spin component: 2
0.001 -0.006 0.004 -0.004 0.016 -0.002 0.001 -0.010
-0.006 0.003 -0.001 -0.005 -0.023 0.001 0.001 0.009
0.004 -0.001 -0.011 0.001 0.003 0.000 0.001 -0.002
-0.004 -0.005 0.001 0.001 0.006 0.002 -0.005 -0.003
0.016 -0.023 0.003 0.006 0.000 -0.002 -0.003 -0.010
-0.002 0.001 0.000 0.002 -0.002 0.001 -0.001 0.001
0.001 0.001 0.001 -0.005 -0.003 -0.001 0.003 0.001
-0.010 0.009 -0.002 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 922.80309 1867.96192 902.17612 138.06685 -241.72209 -201.22863
Hartree 1586.08267 2416.63552 1609.04502 108.75756 -204.77707 -164.88778
E(xc) -214.75208 -214.30665 -214.22060 -0.02979 0.18740 -0.08205
Local -3083.24186 -4847.99910 -3072.60781 -246.34932 437.35258 364.38288
n-local -87.59120 -88.06666 -90.70594 0.38932 -5.14548 -0.07257
augment 14.60569 14.16763 14.27662 -0.23710 1.76856 0.24633
Kinetic 857.91776 847.77953 847.27258 -1.08665 12.21466 1.42471
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2317887 -2.8836459 -3.8198765 -0.4891286 -0.1214355 -0.2171125
in kB -0.4314915 -0.3850093 -0.5100100 -0.0653059 -0.0162134 -0.0289877
external PRESSURE = -0.4421703 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.379E+02 0.737E+01 0.338E+02 0.411E+02 -.641E+01 -.340E+02 -.316E+01 -.113E+01 0.419E+00 0.234E-03 -.314E-03 -.194E-03
-.313E+02 0.226E+02 0.158E+03 0.284E+02 -.250E+02 -.157E+03 0.300E+01 0.222E+01 -.661E+00 0.359E-03 -.154E-03 -.142E-03
-.115E+03 -.166E+03 0.572E+02 0.116E+03 0.167E+03 -.570E+02 -.804E+00 -.833E+00 -.116E+00 0.422E-03 0.346E-04 -.878E-04
0.788E+02 0.186E+03 -.923E+02 -.810E+02 -.190E+03 0.965E+02 0.210E+01 0.475E+01 -.439E+01 0.256E-03 -.160E-03 -.281E-03
0.210E+02 0.667E+01 0.336E+00 -.212E+02 -.698E+01 -.322E+00 0.385E+00 0.423E+00 -.870E-01 0.243E-04 0.117E-03 -.206E-04
0.178E+03 -.143E+03 0.305E+02 -.183E+03 0.147E+03 -.331E+02 0.465E+01 -.386E+01 0.257E+01 0.342E-03 -.134E-03 0.501E-04
-.181E+02 0.257E+02 0.772E+02 0.190E+02 -.283E+02 -.821E+02 -.772E+00 0.269E+01 0.494E+01 0.110E-03 -.578E-04 -.346E-04
-.471E+02 -.481E+02 0.441E+02 0.505E+02 0.513E+02 -.480E+02 -.337E+01 -.309E+01 0.359E+01 0.108E-03 0.167E-04 -.324E-04
-.159E+02 -.579E+02 -.416E+02 0.151E+02 0.603E+02 0.471E+02 0.988E+00 -.225E+01 -.533E+01 0.100E-03 0.208E-04 -.156E-04
-.326E+02 0.748E+02 -.171E+02 0.364E+02 -.791E+02 0.177E+02 -.372E+01 0.422E+01 -.600E+00 0.491E-04 -.711E-04 -.528E-04
0.249E+02 0.806E+01 -.734E+02 -.258E+02 -.576E+01 0.783E+02 0.939E+00 -.233E+01 -.496E+01 0.221E-04 -.700E-04 -.136E-04
0.665E+02 0.488E+02 0.123E+02 -.712E+02 -.509E+02 -.141E+02 0.484E+01 0.206E+01 0.188E+01 0.455E-04 -.805E-04 -.707E-05
-.358E+02 0.287E+02 -.140E+01 0.405E+02 -.321E+02 0.161E+01 -.479E+01 0.328E+01 -.201E+00 -.604E-04 0.598E-04 -.474E-05
0.230E+02 -.124E+02 0.447E+02 -.253E+02 0.138E+02 -.499E+02 0.226E+01 -.148E+01 0.516E+01 0.323E-04 0.148E-04 0.474E-04
0.203E+02 -.221E+02 -.416E+02 -.224E+02 0.247E+02 0.466E+02 0.193E+01 -.261E+01 -.487E+01 0.293E-04 0.362E-05 -.542E-04
0.813E+02 0.110E+02 0.793E+01 -.858E+02 -.135E+02 -.834E+01 0.469E+01 0.272E+01 0.529E+00 0.200E-04 -.543E-04 0.217E-04
0.305E+02 -.713E+02 -.358E+02 -.313E+02 0.756E+02 0.387E+02 0.664E+00 -.451E+01 -.312E+01 0.583E-04 0.166E-04 0.203E-04
0.152E+02 -.435E+02 0.625E+02 -.138E+02 0.451E+02 -.674E+02 -.161E+01 -.155E+01 0.503E+01 0.110E-03 -.449E-05 -.262E-04
0.391E+02 0.156E+03 0.189E+03 -.409E+02 -.160E+03 -.223E+03 0.179E+01 0.417E+01 0.342E+02 0.565E-03 -.592E-03 -.308E-03
-.280E+03 0.543E+02 -.171E+03 0.309E+03 -.569E+02 0.186E+03 -.293E+02 0.251E+01 -.159E+02 0.472E-03 -.102E-03 -.497E-03
0.608E+02 -.730E+02 -.227E+03 -.539E+02 0.709E+02 0.262E+03 -.665E+01 0.217E+01 -.347E+02 0.482E-03 -.321E-03 -.207E-04
-----------------------------------------------------------------------------------------------
0.260E+02 -.757E+01 0.167E+02 -.711E-14 -.142E-13 -.568E-13 -.260E+02 0.756E+01 -.167E+02 0.378E-02 -.183E-02 -.165E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05135 10.03081 10.49301 -0.027942 -0.173905 0.189523
6.75557 10.89482 9.00162 0.113588 -0.137044 0.171055
7.31123 12.09322 9.28230 -0.134118 -0.118904 0.033629
4.83809 7.67281 11.06155 -0.089083 0.198217 -0.250469
24.46395 9.96819 9.67614 0.170550 0.110142 -0.072911
4.00358 11.77270 10.70043 -0.220725 0.061082 -0.021461
6.91227 10.38541 8.04538 0.120212 0.044893 0.004166
7.93446 12.67311 8.60395 -0.039636 0.095252 -0.261531
7.13008 12.51895 10.26870 0.194379 0.207718 0.131573
5.56147 6.85238 11.17946 0.002331 0.003319 0.017327
4.66091 8.14915 12.04409 0.032066 -0.027759 -0.119267
3.88101 7.26583 10.69092 0.127609 0.010498 0.056714
25.36115 9.35461 9.71386 -0.028747 -0.063317 0.009103
24.04189 10.24351 8.71329 -0.062449 -0.040542 -0.030318
24.10592 10.45166 10.57911 -0.079366 -0.006645 0.091853
3.04596 11.21771 10.59558 0.181130 0.205771 0.122062
3.86349 12.67946 11.32263 -0.142308 -0.210151 -0.213976
4.33472 12.07798 9.68793 -0.113028 0.058816 0.132720
5.32487 8.61095 10.07746 -0.061319 -0.220394 0.185630
7.45519 9.87386 11.34034 -0.116384 -0.087832 -0.135596
4.99064 10.97201 11.34323 0.173240 0.090786 -0.039825
-----------------------------------------------------------------------------------
total drift: 0.010752 -0.012034 -0.001748
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3088254856 eV
energy without entropy= -112.3210025520 energy(sigma->0) = -112.31288451
d Force = 0.1293169E-01[ 0.844E-02, 0.174E-01] d Energy = 0.1291575E-01 0.159E-04
d Force = 0.2561898E+01[ 0.267E+01, 0.245E+01] d Ewald = 0.2561866E+01 0.316E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5912447E-01 (-0.2532311E+01)
number of electron 53.9999979 magnetization 1.9007775
augmentation part 2.3920846 magnetization 0.1777126
free energy = -0.112249693652E+03 energy without entropy= -0.112267946116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2977607E-01 (-0.5980792E-01)
number of electron 53.9999977 magnetization 1.8952445
augmentation part 2.4127317 magnetization 0.3680978
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4768
0.4768
free energy = -0.112279469718E+03 energy without entropy= -0.112264441163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1708135E-01 (-0.3515705E-02)
number of electron 53.9999979 magnetization 1.8955374
augmentation part 2.3971274 magnetization 0.1940086
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5653
0.7595 0.3711
free energy = -0.112296551073E+03 energy without entropy= -0.112315145182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6725302E-02 (-0.1086438E-02)
number of electron 53.9999979 magnetization 1.8997960
augmentation part 2.3915452 magnetization 0.1494431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7962
1.1772 0.5837 0.6277
free energy = -0.112303276375E+03 energy without entropy= -0.112330650074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1259136E-02 (-0.2070194E-02)
number of electron 53.9999977 magnetization 1.8958659
augmentation part 2.4079735 magnetization 0.3749148
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9151
2.0501 0.7296 0.4404 0.4404
free energy = -0.112304535510E+03 energy without entropy= -0.112293347503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2923111E-02 (-0.1004447E-02)
number of electron 53.9999979 magnetization 1.8970210
augmentation part 2.3933996 magnetization 0.1782009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
2.0018 1.0171 0.6907 0.4164 0.4164
free energy = -0.112301612399E+03 energy without entropy= -0.112323590705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4452628E-02 (-0.1462820E-03)
number of electron 53.9999979 magnetization 1.8977165
augmentation part 2.3948771 magnetization 0.2014624
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
2.0038 1.0561 1.0561 0.6529 0.4182 0.4182
free energy = -0.112306065027E+03 energy without entropy= -0.112322866271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3369620E-03 (-0.9876810E-04)
number of electron 53.9999978 magnetization 1.8975911
augmentation part 2.3967610 magnetization 0.2241363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8616
2.0383 0.9720 0.9720 0.4155 0.4155 0.6558 0.5621
free energy = -0.112306401989E+03 energy without entropy= -0.112318653521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1962984E-03 (-0.1056352E-04)
number of electron 53.9999978 magnetization 1.8976062
augmentation part 2.3962373 magnetization 0.2189125
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8035
2.0432 1.0228 1.0228 0.4162 0.4162 0.6572 0.6098 0.2396
free energy = -0.112306598288E+03 energy without entropy= -0.112319926206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5132840E-03 (-0.7310297E-05)
number of electron 53.9999978 magnetization 1.8978231
augmentation part 2.3964247 magnetization 0.2209434
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
2.1261 1.5764 1.5764 1.1250 1.1250 0.4171 0.4171 0.6424 0.6994
free energy = -0.112306085004E+03 energy without entropy= -0.112319188204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4782501E-03 (-0.1612935E-04)
number of electron 53.9999978 magnetization 1.8979120
augmentation part 2.3966999 magnetization 0.2245774
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
2.2096 1.9107 1.9107 1.1584 1.1584 0.4172 0.4172 0.7099 0.7099 0.6390
free energy = -0.112306563254E+03 energy without entropy= -0.112318550625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2421961E-03 (-0.4291748E-04)
number of electron 53.9999978 magnetization 1.8979070
augmentation part 2.3963142 magnetization 0.2203173
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
1.8644 1.8644 2.2260 1.2917 1.2917 0.4172 0.4172 0.9473 0.8315 0.6472
0.6472
free energy = -0.112306805450E+03 energy without entropy= -0.112319173969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 13) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1762632E-03 (-0.1662096E-04)
number of electron 53.9999978 magnetization 1.8979030
augmentation part 2.3960757 magnetization 0.2185379
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
2.3057 1.7952 1.7952 1.5283 1.5283 0.4172 0.4172 0.9438 0.9438 0.6965
0.6965 0.6182
free energy = -0.112306981713E+03 energy without entropy= -0.112319774149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1389013E-03 (-0.8565652E-06)
number of electron 53.9999978 magnetization 1.8979290
augmentation part 2.3960621 magnetization 0.2184582
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
2.3691 1.8047 1.8047 1.5233 1.5233 1.0875 1.0875 0.4172 0.4172 0.7813
0.7813 0.6523 0.6219
free energy = -0.112307120615E+03 energy without entropy= -0.112320027476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6133858E-04 (-0.3937929E-06)
number of electron 53.9999978 magnetization 1.8979527
augmentation part 2.3961011 magnetization 0.2186237
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
2.4781 1.8286 1.8286 1.6063 1.4155 1.4155 0.4172 0.4172 1.0169 1.0169
0.8790 0.6940 0.6509 0.6207
free energy = -0.112307181953E+03 energy without entropy= -0.112320043736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3625957E-04 (-0.1579967E-06)
number of electron 53.9999978 magnetization 1.8979709
augmentation part 2.3961409 magnetization 0.2188231
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
2.5075 1.8316 1.8316 1.6671 1.4885 1.4885 0.4172 0.4172 0.9903 0.9903
0.8245 0.8245 0.6846 0.6507 0.6203
free energy = -0.112307218213E+03 energy without entropy= -0.112320048628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2362146E-04 (-0.5240919E-07)
number of electron 53.9999978 magnetization 1.8980079
augmentation part 2.3961463 magnetization 0.2189212
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
2.5270 1.8328 1.8328 1.9604 1.5930 1.5930 1.2450 1.2450 0.4172 0.4172
0.8769 0.8769 0.7555 0.6880 0.6310 0.6310
free energy = -0.112307241834E+03 energy without entropy= -0.112320068157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3880004E-04 (-0.1099058E-06)
number of electron 53.9999978 magnetization 1.8980228
augmentation part 2.3961293 magnetization 0.2189103
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.6939 1.8315 1.8315 2.1643 1.6120 1.6120 1.2199 1.2199 0.4172 0.4172
0.8677 0.8677 0.8150 0.7537 0.6606 0.6270 0.6270
free energy = -0.112307280634E+03 energy without entropy= -0.112320123644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1269649E-04 (-0.3576600E-07)
number of electron 53.9999978 magnetization 1.8980521
augmentation part 2.3961285 magnetization 0.2189034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
2.7786 1.8286 1.8286 2.1165 1.6754 1.6754 1.1504 1.1504 0.4172 0.4172
1.0169 1.0169 0.9793 0.8768 0.7008 0.6748 0.6244 0.6244
free energy = -0.112307293331E+03 energy without entropy= -0.112320143142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1986031E-04 (-0.6616003E-07)
number of electron 53.9999978 magnetization 1.8980815
augmentation part 2.3961383 magnetization 0.2188897
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
3.6011 1.8297 1.8297 2.4952 1.6790 1.6790 1.1717 1.1717 1.2368 1.2368
0.4172 0.4172 0.9354 0.9354 0.7648 0.7314 0.6524 0.6186 0.6354
free energy = -0.112307313191E+03 energy without entropy= -0.112320176172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1249116E-04 (-0.5093486E-07)
number of electron 53.9999978 magnetization 1.8980936
augmentation part 2.3961347 magnetization 0.2188855
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
4.5030 2.5692 1.8300 1.8300 1.6407 1.6407 1.3583 1.3583 1.0675 1.0675
0.9781 0.9781 0.4172 0.4172 0.8051 0.7378 0.7268 0.6364 0.6164 0.6164
free energy = -0.112307325682E+03 energy without entropy= -0.112320200447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 22) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3288607E-05 (-0.1549813E-07)
number of electron 53.9999978 magnetization 1.8980936
augmentation part 2.3961347 magnetization 0.2188855
free energy = -0.112307328971E+03 energy without entropy= -0.112320201223E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7035 2 -59.0555 3 -59.3857 4 -59.5654 5 -59.0286
6 -59.5744 7 -42.4938 8 -42.5825 9 -42.4128 10 -41.9106
11 -41.9501 12 -41.8382 13 -42.4907 14 -42.5048 15 -42.5277
16 -41.6546 17 -41.7068 18 -41.8457 19 -80.3174 20 -79.8755
21 -80.2677
E-fermi : -5.7270 XC(G=0): -0.2789 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3156 1.00000
2 -24.7615 1.00000
3 -23.2375 1.00000
4 -19.2663 1.00000
5 -17.2688 1.00000
6 -16.8951 1.00000
7 -16.5799 1.00000
8 -14.5572 1.00000
9 -12.8152 1.00000
10 -11.9088 1.00000
11 -11.5766 1.00000
12 -10.8936 1.00000
13 -10.8319 1.00000
14 -10.5744 1.00000
15 -10.5679 1.00000
16 -10.5518 1.00000
17 -10.4649 1.00000
18 -10.1133 1.00000
19 -9.3603 1.00000
20 -8.5326 1.00000
21 -7.8919 1.00000
22 -7.5969 1.00000
23 -7.3466 1.00000
24 -7.0881 1.00000
25 -6.8148 1.00000
26 -6.7840 1.00000
27 -6.1696 1.00379
28 -5.8591 0.94532
29 -1.9849 -0.00000
30 -0.6050 -0.00000
31 -0.4391 -0.00000
32 -0.1500 0.00000
33 -0.0658 0.00000
34 0.1029 0.00000
35 0.1459 0.00000
36 0.2032 0.00000
37 0.2655 0.00000
38 0.2805 0.00000
39 0.3004 0.00000
40 0.3420 0.00000
41 0.3608 0.00000
42 0.4155 0.00000
43 0.4770 0.00000
44 0.5165 0.00000
45 0.5461 0.00000
46 0.5504 0.00000
47 0.5655 0.00000
48 0.6133 0.00000
49 0.6280 0.00000
50 0.6684 0.00000
51 0.7068 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 -25.2872 1.00000
2 -24.7456 1.00000
3 -22.1275 1.00000
4 -19.1240 1.00000
5 -16.8815 1.00000
6 -16.5754 1.00000
7 -16.3421 1.00000
8 -14.4669 1.00000
9 -12.7706 1.00000
10 -11.8610 1.00000
11 -11.5478 1.00000
12 -10.8784 1.00000
13 -10.8105 1.00000
14 -10.5555 1.00000
15 -10.4530 1.00000
16 -10.3376 1.00000
17 -10.3155 1.00000
18 -10.0500 1.00000
19 -8.9922 1.00000
20 -7.9055 1.00000
21 -7.7050 1.00000
22 -7.3076 1.00000
23 -7.1308 1.00000
24 -6.8164 1.00000
25 -6.6438 1.00000
26 -6.0184 1.02952
27 -5.5753 0.02138
28 -3.2458 -0.00000
29 -1.7591 -0.00000
30 -0.4688 -0.00000
31 -0.3307 0.00000
32 -0.1281 0.00000
33 -0.0465 0.00000
34 0.1081 0.00000
35 0.1573 0.00000
36 0.2140 0.00000
37 0.2936 0.00000
38 0.3222 0.00000
39 0.3387 0.00000
40 0.3517 0.00000
41 0.3847 0.00000
42 0.4632 0.00000
43 0.4852 0.00000
44 0.5362 0.00000
45 0.5399 0.00000
46 0.5617 0.00000
47 0.5670 0.00000
48 0.6213 0.00000
49 0.6525 0.00000
50 0.6662 0.00000
51 0.7250 0.00000
52 0.7486 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.632 27.397 -0.002 0.002 -0.009 -0.003 0.003 -0.017
27.397 38.239 -0.002 0.002 -0.013 -0.005 0.004 -0.024
-0.002 -0.002 4.354 0.001 0.000 8.123 0.001 0.001
0.002 0.002 0.001 4.355 0.000 0.001 8.124 0.001
-0.009 -0.013 0.000 0.000 4.354 0.001 0.001 8.122
-0.003 -0.005 8.123 0.001 0.001 15.165 0.003 0.001
0.003 0.004 0.001 8.124 0.001 0.003 15.165 0.001
-0.017 -0.024 0.001 0.001 8.122 0.001 0.001 15.162
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.002 0.003 -0.008 -0.004 0.005 -0.015
27.403 38.247 -0.003 0.004 -0.011 -0.005 0.007 -0.021
-0.002 -0.003 4.356 0.001 0.000 8.126 0.002 0.001
0.003 0.004 0.001 4.356 0.001 0.002 8.126 0.001
-0.008 -0.011 0.000 0.001 4.356 0.001 0.001 8.126
-0.004 -0.005 8.126 0.002 0.001 15.170 0.004 0.001
0.005 0.007 0.002 8.126 0.001 0.004 15.168 0.002
-0.015 -0.021 0.001 0.001 8.126 0.001 0.002 15.170
total augmentation occupancy for first ion, spin component: 1
11.608 -5.999 -0.528 0.866 -0.258 0.228 -0.386 0.100
-5.999 3.298 0.381 -0.626 0.228 -0.153 0.261 -0.078
-0.528 0.381 5.455 0.610 0.090 -1.735 -0.291 -0.026
0.866 -0.626 0.610 4.738 0.176 -0.291 -1.430 -0.092
-0.258 0.228 0.090 0.176 6.018 -0.026 -0.092 -1.954
0.228 -0.153 -1.735 -0.291 -0.026 0.578 0.123 0.006
-0.386 0.261 -0.291 -1.430 -0.092 0.123 0.453 0.044
0.100 -0.078 -0.026 -0.092 -1.954 0.006 0.044 0.664
total augmentation occupancy for first ion, spin component: 2
0.002 -0.006 0.004 -0.006 0.015 -0.002 0.002 -0.009
-0.006 0.004 -0.001 -0.004 -0.023 0.001 0.000 0.009
0.004 -0.001 -0.011 -0.000 0.001 0.000 0.002 -0.002
-0.006 -0.004 -0.000 0.002 0.005 0.002 -0.006 -0.003
0.015 -0.023 0.001 0.005 -0.001 -0.002 -0.003 -0.009
-0.002 0.001 0.000 0.002 -0.002 0.001 -0.001 0.001
0.002 0.000 0.002 -0.006 -0.003 -0.001 0.003 0.001
-0.009 0.009 -0.002 -0.003 -0.009 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 918.12042 1866.64411 902.38443 128.21561 -240.66196 -193.29175
Hartree 1583.26792 2413.25248 1609.26336 104.30232 -203.10167 -160.03684
E(xc) -214.78420 -214.29815 -214.24423 -0.05462 0.16747 -0.05848
Local -3075.65014 -4843.40274 -3072.70912 -232.99824 434.44648 351.76186
n-local -87.66247 -88.34177 -91.01000 0.47776 -5.01925 -0.13802
augment 14.57489 14.23799 14.29190 -0.22075 1.76025 0.26069
Kinetic 857.65413 847.90840 847.70803 -0.59119 12.59863 1.23627
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5352905 -3.0555284 -3.3714842 -0.8691048 0.1899545 -0.2662741
in kB -0.4720135 -0.4079582 -0.4501430 -0.1160383 0.0253617 -0.0355515
external PRESSURE = -0.4433716 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.426E+02 0.291E+01 0.324E+02 0.454E+02 -.258E+01 -.327E+02 -.265E+01 -.404E+00 0.465E+00 0.266E-03 0.851E-04 0.109E-03
-.348E+02 0.228E+02 0.154E+03 0.322E+02 -.248E+02 -.153E+03 0.286E+01 0.235E+01 -.415E+00 0.153E-03 -.316E-04 0.342E-04
-.112E+03 -.164E+03 0.584E+02 0.113E+03 0.164E+03 -.584E+02 -.895E+00 -.101E+01 -.144E+00 0.163E-03 -.390E-04 -.959E-05
0.760E+02 0.187E+03 -.893E+02 -.781E+02 -.192E+03 0.931E+02 0.180E+01 0.496E+01 -.437E+01 0.566E-04 -.129E-03 0.843E-04
0.216E+02 0.759E+01 0.254E+00 -.218E+02 -.796E+01 -.248E+00 0.444E+00 0.466E+00 -.108E+00 0.188E-05 0.768E-04 -.163E-04
0.180E+03 -.143E+03 0.296E+02 -.185E+03 0.147E+03 -.322E+02 0.463E+01 -.379E+01 0.255E+01 0.249E-03 -.931E-04 0.494E-04
-.194E+02 0.274E+02 0.763E+02 0.204E+02 -.304E+02 -.815E+02 -.860E+00 0.292E+01 0.495E+01 0.450E-04 -.779E-05 -.121E-04
-.452E+02 -.488E+02 0.449E+02 0.484E+02 0.521E+02 -.488E+02 -.321E+01 -.320E+01 0.368E+01 0.522E-04 -.310E-05 -.782E-05
-.168E+02 -.569E+02 -.420E+02 0.160E+02 0.594E+02 0.476E+02 0.884E+00 -.221E+01 -.543E+01 0.324E-04 -.868E-05 -.619E-05
-.336E+02 0.750E+02 -.166E+02 0.377E+02 -.795E+02 0.172E+02 -.388E+01 0.429E+01 -.603E+00 0.358E-04 -.420E-04 0.305E-05
0.254E+02 0.860E+01 -.738E+02 -.264E+02 -.616E+01 0.790E+02 0.102E+01 -.234E+01 -.509E+01 0.241E-04 -.973E-05 0.179E-04
0.665E+02 0.492E+02 0.120E+02 -.713E+02 -.513E+02 -.138E+02 0.489E+01 0.206E+01 0.183E+01 -.166E-05 -.419E-04 0.742E-06
-.360E+02 0.285E+02 -.135E+01 0.408E+02 -.318E+02 0.155E+01 -.482E+01 0.324E+01 -.194E+00 0.485E-04 -.270E-04 0.185E-05
0.228E+02 -.127E+02 0.447E+02 -.251E+02 0.141E+02 -.500E+02 0.223E+01 -.151E+01 0.518E+01 -.268E-04 0.369E-04 -.693E-04
0.202E+02 -.224E+02 -.417E+02 -.222E+02 0.250E+02 0.467E+02 0.191E+01 -.266E+01 -.489E+01 -.213E-04 0.514E-04 0.579E-04
0.810E+02 0.109E+02 0.800E+01 -.853E+02 -.133E+02 -.837E+01 0.461E+01 0.266E+01 0.555E+00 0.595E-04 -.443E-05 0.110E-04
0.306E+02 -.710E+02 -.354E+02 -.314E+02 0.751E+02 0.381E+02 0.690E+00 -.446E+01 -.303E+01 0.478E-04 -.343E-04 -.152E-04
0.153E+02 -.435E+02 0.628E+02 -.138E+02 0.452E+02 -.679E+02 -.158E+01 -.156E+01 0.509E+01 0.479E-04 -.201E-04 0.281E-04
0.461E+02 0.153E+03 0.190E+03 -.495E+02 -.157E+03 -.224E+03 0.330E+01 0.333E+01 0.341E+02 0.267E-03 -.689E-05 0.142E-04
-.277E+03 0.562E+02 -.172E+03 0.306E+03 -.594E+02 0.188E+03 -.290E+02 0.327E+01 -.163E+02 0.932E-04 -.117E-03 -.421E-04
0.570E+02 -.754E+02 -.226E+03 -.497E+02 0.732E+02 0.261E+03 -.701E+01 0.224E+01 -.346E+02 0.196E-03 -.349E-04 -.419E-04
-----------------------------------------------------------------------------------------------
0.246E+02 -.867E+01 0.168E+02 -.142E-13 0.284E-13 -.568E-13 -.246E+02 0.865E+01 -.168E+02 0.179E-02 -.400E-03 0.191E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05193 10.03473 10.50411 0.207619 -0.078156 0.235771
6.77760 10.88280 9.00083 0.246643 0.360725 0.690092
7.31762 12.10177 9.26445 -0.316887 -0.660370 -0.108286
4.84303 7.67536 11.05244 -0.317518 0.449907 -0.482208
24.45977 9.96330 9.67695 0.218201 0.099205 -0.101791
3.99809 11.77112 10.71156 -0.499920 0.209312 -0.028369
6.94341 10.34811 8.06974 0.109617 -0.021788 -0.271432
7.90846 12.69715 8.57291 0.009170 0.076011 -0.290204
7.15593 12.51527 10.25516 0.121347 0.303878 0.216561
5.57107 6.87148 11.16422 0.221125 -0.203219 -0.011311
4.65864 8.13895 12.02967 0.031202 0.103549 0.148805
3.88502 7.26685 10.69109 0.118542 -0.051306 -0.010804
25.36151 9.35676 9.71353 -0.024584 -0.078415 0.011563
24.04390 10.24466 8.71429 -0.085179 -0.037124 -0.063005
24.10797 10.45231 10.57711 -0.108964 0.018041 0.150583
3.03536 11.21395 10.60129 0.326264 0.252447 0.181867
3.85018 12.68632 11.32979 -0.113726 -0.354972 -0.278248
4.32147 12.07485 9.69983 -0.078167 0.111966 0.024851
5.30194 8.63917 10.07333 -0.112432 -0.515656 0.179619
7.44574 9.84191 11.37229 -0.298017 0.000575 -0.258838
4.98916 10.98232 11.34639 0.345664 0.015391 0.064787
-----------------------------------------------------------------------------------
total drift: 0.011362 -0.021385 -0.005835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3073289707 eV
energy without entropy= -112.3202012230 energy(sigma->0) = -112.31161972
d Force =-0.1516489E-02[-0.199E-01, 0.169E-01] d Energy =-0.1496515E-02-0.200E-04
d Force = 0.5792222E+01[ 0.624E+01, 0.535E+01] d Ewald = 0.5792274E+01-0.519E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1047096E-01 (-0.7441300E+00)
number of electron 53.9999961 magnetization 1.8963308
augmentation part 2.3963944 magnetization 0.2416582
free energy = -0.112296854719E+03 energy without entropy= -0.112306140422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3180306E-02 (-0.1565834E-01)
number of electron 53.9999961 magnetization 1.8976463
augmentation part 2.3933091 magnetization 0.1957949
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
0.6493
free energy = -0.112300035025E+03 energy without entropy= -0.112319045144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1036864E-01 (-0.5894192E-03)
number of electron 53.9999961 magnetization 1.8993551
augmentation part 2.3944177 magnetization 0.2065743
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9307
1.1828 0.6786
free energy = -0.112310403668E+03 energy without entropy= -0.112325590854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1068605E-02 (-0.3663210E-03)
number of electron 53.9999961 magnetization 1.8985717
augmentation part 2.4006923 magnetization 0.2996137
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6238
1.0989 0.6482 0.1243
free energy = -0.112311472273E+03 energy without entropy= -0.112310790561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.8765752E-03 (-0.8098303E-04)
number of electron 53.9999961 magnetization 1.8977068
augmentation part 2.3984190 magnetization 0.2646401
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8983
2.0011 0.7036 0.4442 0.4442
free energy = -0.112310595698E+03 energy without entropy= -0.112315744495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5376135E-03 (-0.1537518E-03)
number of electron 53.9999961 magnetization 1.8980605
augmentation part 2.3930147 magnetization 0.1994416
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9149
2.0272 1.0367 0.6744 0.4182 0.4182
free energy = -0.112311133311E+03 energy without entropy= -0.112327289747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1102401E-02 (-0.3783608E-04)
number of electron 53.9999961 magnetization 1.8979920
augmentation part 2.3951407 magnetization 0.2216917
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
2.0372 0.9646 0.9646 0.6556 0.4157 0.4157
free energy = -0.112312235713E+03 energy without entropy= -0.112323963015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2015872E-03 (-0.3254633E-04)
number of electron 53.9999961 magnetization 1.8979998
augmentation part 2.3955147 magnetization 0.2225017
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8633
2.0725 0.8921 0.8921 0.7272 0.6212 0.4189 0.4189
free energy = -0.112312437300E+03 energy without entropy= -0.112324173307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2971187E-04 (-0.3971910E-05)
number of electron 53.9999961 magnetization 1.8979954
augmentation part 2.3952823 magnetization 0.2208269
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
2.0425 1.2161 1.2161 0.7817 0.7817 0.6534 0.4179 0.4179
free energy = -0.112312467012E+03 energy without entropy= -0.112324497610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1944948E-04 (-0.1373694E-05)
number of electron 53.9999961 magnetization 1.8979317
augmentation part 2.3952454 magnetization 0.2205714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
1.9379 1.9379 2.0500 0.9270 0.9270 0.4183 0.4183 0.6406 0.7098
free energy = -0.112312447562E+03 energy without entropy= -0.112324558612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5470430E-04 (-0.1512194E-04)
number of electron 53.9999961 magnetization 1.8979086
augmentation part 2.3953248 magnetization 0.2202902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
2.1180 2.1180 2.1749 1.0671 1.0671 0.4183 0.4183 0.8472 0.6751 0.6267
free energy = -0.112312502267E+03 energy without entropy= -0.112324903847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4071319E-04 (-0.8628982E-05)
number of electron 53.9999961 magnetization 1.8978995
augmentation part 2.3953148 magnetization 0.2212557
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
2.0898 2.0898 2.3432 1.1491 1.1491 0.8901 0.8901 0.4182 0.4182 0.6486
0.6156
free energy = -0.112312542980E+03 energy without entropy= -0.112325014628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6611903E-04 (-0.1222703E-05)
number of electron 53.9999961 magnetization 1.8979020
augmentation part 2.3951712 magnetization 0.2196830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
2.4525 2.0821 2.0821 1.2280 1.2280 0.9315 0.9315 0.4182 0.4182 0.7088
0.6368 0.6368
free energy = -0.112312609099E+03 energy without entropy= -0.112325267914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1878590E-04 (-0.2285684E-06)
number of electron 53.9999961 magnetization 1.8979020
augmentation part 2.3951642 magnetization 0.2194460
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
2.5031 2.0865 2.0865 1.3750 1.3750 0.9166 0.9166 0.4182 0.4182 0.8804
0.6918 0.6299 0.6299
free energy = -0.112312627885E+03 energy without entropy= -0.112325285521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2225136E-04 (-0.6420250E-07)
number of electron 53.9999961 magnetization 1.8978943
augmentation part 2.3951694 magnetization 0.2195817
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
2.5178 2.0845 2.0845 1.4205 1.4205 0.9205 0.9205 0.4182 0.4182 0.9488
0.8863 0.7224 0.6247 0.6247
free energy = -0.112312650136E+03 energy without entropy= -0.112325266888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1756876E-04 (-0.3544623E-07)
number of electron 53.9999961 magnetization 1.8978819
augmentation part 2.3951718 magnetization 0.2196578
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
2.0902 2.0902 2.5786 1.9251 1.3416 1.3416 0.9327 0.9327 0.4182 0.4182
0.9832 0.7598 0.6545 0.6545 0.6113
free energy = -0.112312667705E+03 energy without entropy= -0.112325270785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1609819E-04 (-0.4016785E-07)
number of electron 53.9999961 magnetization 1.8978687
augmentation part 2.3951649 magnetization 0.2195990
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
2.0907 2.0907 2.6984 2.2414 1.3763 1.3763 0.9158 0.9158 0.9850 0.9850
0.4182 0.4182 0.7353 0.6726 0.6191 0.6191
free energy = -0.112312683803E+03 energy without entropy= -0.112325292198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1348460E-04 (-0.3444990E-07)
number of electron 53.9999961 magnetization 1.8978558
augmentation part 2.3951605 magnetization 0.2194930
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
3.2382 2.0913 2.0913 2.4464 1.3845 1.3845 1.2707 1.2707 0.9309 0.9309
0.4182 0.4182 0.8174 0.7407 0.6475 0.6234 0.6234
free energy = -0.112312697288E+03 energy without entropy= -0.112325313262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1093837E-04 (-0.3335813E-07)
number of electron 53.9999961 magnetization 1.8978460
augmentation part 2.3951673 magnetization 0.2195437
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
3.8145 2.0916 2.0916 2.4942 1.6114 1.2870 1.2870 0.4182 0.4182 0.9252
0.9252 1.0672 1.0672 0.8077 0.6936 0.6202 0.6440 0.6440
free energy = -0.112312708226E+03 energy without entropy= -0.112325306141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4611483E-05 (-0.1463561E-07)
number of electron 53.9999961 magnetization 1.8978460
augmentation part 2.3951673 magnetization 0.2195437
free energy = -0.112312712837E+03 energy without entropy= -0.112325301560E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6946 2 -59.0329 3 -59.3706 4 -59.5785 5 -59.0303
6 -59.5759 7 -42.4392 8 -42.5571 9 -42.3806 10 -41.8565
11 -41.9160 12 -41.8341 13 -42.4916 14 -42.5017 15 -42.5204
16 -41.6926 17 -41.7421 18 -41.8446 19 -80.3287 20 -79.8781
21 -80.2592
E-fermi : -5.7232 XC(G=0): -0.2781 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3039 1.00000
2 -24.7613 1.00000
3 -23.2567 1.00000
4 -19.2835 1.00000
5 -17.2644 1.00000
6 -16.8756 1.00000
7 -16.5860 1.00000
8 -14.5220 1.00000
9 -12.8030 1.00000
10 -11.9130 1.00000
11 -11.5638 1.00000
12 -10.8917 1.00000
13 -10.8256 1.00000
14 -10.5711 1.00000
15 -10.5668 1.00000
16 -10.5532 1.00000
17 -10.4673 1.00000
18 -10.1004 1.00000
19 -9.3625 1.00000
20 -8.5523 1.00000
21 -7.8916 1.00000
22 -7.5864 1.00000
23 -7.3484 1.00000
24 -7.0841 1.00000
25 -6.8188 1.00000
26 -6.7930 1.00000
27 -6.1697 1.00351
28 -5.8553 0.94538
29 -1.9545 -0.00000
30 -0.6066 -0.00000
31 -0.4399 -0.00000
32 -0.1454 0.00000
33 -0.0691 0.00000
34 0.0954 0.00000
35 0.1405 0.00000
36 0.2060 0.00000
37 0.2632 0.00000
38 0.2829 0.00000
39 0.2954 0.00000
40 0.3351 0.00000
41 0.3624 0.00000
42 0.4049 0.00000
43 0.4713 0.00000
44 0.5085 0.00000
45 0.5259 0.00000
46 0.5394 0.00000
47 0.5667 0.00000
48 0.6120 0.00000
49 0.6322 0.00000
50 0.6605 0.00000
51 0.7093 0.00000
52 0.7211 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2733 1.00000
2 -24.7451 1.00000
3 -22.1478 1.00000
4 -19.1403 1.00000
5 -16.8614 1.00000
6 -16.5818 1.00000
7 -16.3368 1.00000
8 -14.4329 1.00000
9 -12.7581 1.00000
10 -11.8651 1.00000
11 -11.5353 1.00000
12 -10.8752 1.00000
13 -10.8051 1.00000
14 -10.5547 1.00000
15 -10.4546 1.00000
16 -10.3347 1.00000
17 -10.3172 1.00000
18 -10.0353 1.00000
19 -8.9967 1.00000
20 -7.9107 1.00000
21 -7.7159 1.00000
22 -7.3142 1.00000
23 -7.1172 1.00000
24 -6.8173 1.00000
25 -6.6560 1.00000
26 -6.0160 1.02921
27 -5.5718 0.02190
28 -3.2432 -0.00000
29 -1.7286 -0.00000
30 -0.4712 -0.00000
31 -0.3288 0.00000
32 -0.1210 0.00000
33 -0.0452 0.00000
34 0.1120 0.00000
35 0.1584 0.00000
36 0.2255 0.00000
37 0.2993 0.00000
38 0.3273 0.00000
39 0.3438 0.00000
40 0.3655 0.00000
41 0.3798 0.00000
42 0.4630 0.00000
43 0.4867 0.00000
44 0.5391 0.00000
45 0.5477 0.00000
46 0.5705 0.00000
47 0.5765 0.00000
48 0.6317 0.00000
49 0.6657 0.00000
50 0.6732 0.00000
51 0.7371 0.00000
52 0.7463 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.397 -0.002 0.002 -0.009 -0.005 0.003 -0.017
27.397 38.238 -0.003 0.002 -0.013 -0.006 0.004 -0.024
-0.002 -0.003 4.355 0.001 0.000 8.124 0.001 0.001
0.002 0.002 0.001 4.355 0.000 0.001 8.124 0.001
-0.009 -0.013 0.000 0.000 4.354 0.001 0.001 8.123
-0.005 -0.006 8.124 0.001 0.001 15.165 0.003 0.001
0.003 0.004 0.001 8.124 0.001 0.003 15.165 0.001
-0.017 -0.024 0.001 0.001 8.123 0.001 0.001 15.163
pseudopotential strength for first ion, spin component: 2
19.635 27.402 -0.003 0.003 -0.008 -0.005 0.005 -0.015
27.402 38.246 -0.004 0.004 -0.011 -0.007 0.007 -0.021
-0.003 -0.004 4.356 0.001 0.000 8.127 0.002 0.001
0.003 0.004 0.001 4.356 0.001 0.002 8.126 0.001
-0.008 -0.011 0.000 0.001 4.356 0.001 0.001 8.127
-0.005 -0.007 8.127 0.002 0.001 15.170 0.003 0.001
0.005 0.007 0.002 8.126 0.001 0.003 15.169 0.002
-0.015 -0.021 0.001 0.001 8.127 0.001 0.002 15.171
total augmentation occupancy for first ion, spin component: 1
11.645 -6.021 -0.472 0.888 -0.172 0.205 -0.395 0.065
-6.021 3.310 0.351 -0.640 0.176 -0.141 0.267 -0.058
-0.472 0.351 5.462 0.594 0.087 -1.738 -0.286 -0.026
0.888 -0.640 0.594 4.753 0.166 -0.285 -1.434 -0.087
-0.172 0.176 0.087 0.166 6.042 -0.025 -0.087 -1.963
0.205 -0.141 -1.738 -0.285 -0.025 0.579 0.121 0.006
-0.395 0.267 -0.286 -1.434 -0.087 0.121 0.454 0.043
0.065 -0.058 -0.026 -0.087 -1.963 0.006 0.043 0.668
total augmentation occupancy for first ion, spin component: 2
0.002 -0.006 0.004 -0.005 0.015 -0.002 0.001 -0.010
-0.006 0.003 -0.001 -0.004 -0.023 0.001 0.001 0.009
0.004 -0.001 -0.011 0.000 0.002 0.000 0.002 -0.002
-0.005 -0.004 0.000 0.001 0.006 0.002 -0.005 -0.003
0.015 -0.023 0.002 0.006 -0.000 -0.002 -0.003 -0.010
-0.002 0.001 0.000 0.002 -0.002 0.001 -0.001 0.001
0.001 0.001 0.002 -0.005 -0.003 -0.001 0.003 0.001
-0.010 0.009 -0.002 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 920.62399 1867.43216 902.33819 133.64275 -241.23100 -197.61840
Hartree 1584.80456 2415.13575 1609.19425 106.76664 -203.99971 -162.68262
E(xc) -214.76994 -214.30580 -214.23425 -0.04108 0.17849 -0.07135
Local -3079.75389 -4846.00784 -3072.76590 -240.35893 435.99703 358.64046
n-local -87.62818 -88.19541 -90.84897 0.42932 -5.08738 -0.10301
augment 14.59236 14.20148 14.28417 -0.23102 1.76596 0.25275
Kinetic 857.81927 847.84889 847.48352 -0.87396 12.39465 1.33984
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3676786 -2.9466221 -3.6048439 -0.6662832 0.0180450 -0.2423150
in kB -0.4496349 -0.3934176 -0.4812999 -0.0889587 0.0024093 -0.0323526
external PRESSURE = -0.4414508 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+02 0.529E+01 0.332E+02 0.430E+02 -.462E+01 -.334E+02 -.294E+01 -.791E+00 0.433E+00 -.140E-03 0.814E-04 0.106E-03
-.329E+02 0.227E+02 0.157E+03 0.302E+02 -.249E+02 -.156E+03 0.293E+01 0.228E+01 -.546E+00 -.202E-03 0.187E-04 0.110E-03
-.114E+03 -.165E+03 0.577E+02 0.114E+03 0.166E+03 -.576E+02 -.845E+00 -.911E+00 -.130E+00 -.204E-03 -.449E-06 0.924E-04
0.775E+02 0.186E+03 -.910E+02 -.797E+02 -.191E+03 0.950E+02 0.197E+01 0.485E+01 -.438E+01 -.976E-04 0.790E-04 0.981E-04
0.213E+02 0.709E+01 0.298E+00 -.215E+02 -.743E+01 -.288E+00 0.412E+00 0.442E+00 -.966E-01 0.248E-05 -.564E-04 0.103E-04
0.179E+03 -.143E+03 0.301E+02 -.184E+03 0.147E+03 -.327E+02 0.464E+01 -.383E+01 0.256E+01 -.155E-03 0.233E-04 0.240E-04
-.187E+02 0.265E+02 0.768E+02 0.196E+02 -.293E+02 -.819E+02 -.813E+00 0.279E+01 0.495E+01 -.530E-04 0.107E-04 0.176E-04
-.462E+02 -.485E+02 0.445E+02 0.495E+02 0.517E+02 -.484E+02 -.330E+01 -.314E+01 0.363E+01 -.517E-04 0.152E-05 0.134E-04
-.163E+02 -.574E+02 -.418E+02 0.155E+02 0.599E+02 0.473E+02 0.941E+00 -.223E+01 -.538E+01 -.449E-04 -.969E-05 0.211E-04
-.331E+02 0.749E+02 -.169E+02 0.370E+02 -.793E+02 0.175E+02 -.379E+01 0.425E+01 -.602E+00 -.352E-04 0.502E-04 0.159E-04
0.251E+02 0.831E+01 -.736E+02 -.261E+02 -.594E+01 0.786E+02 0.973E+00 -.233E+01 -.502E+01 -.121E-04 0.247E-04 -.716E-05
0.665E+02 0.490E+02 0.121E+02 -.713E+02 -.511E+02 -.140E+02 0.486E+01 0.206E+01 0.186E+01 -.513E-05 0.440E-04 0.999E-05
-.359E+02 0.286E+02 -.137E+01 0.407E+02 -.319E+02 0.158E+01 -.481E+01 0.326E+01 -.198E+00 0.162E-04 -.161E-04 0.111E-05
0.229E+02 -.125E+02 0.447E+02 -.252E+02 0.140E+02 -.499E+02 0.225E+01 -.149E+01 0.517E+01 -.493E-05 -.133E-04 -.319E-05
0.203E+02 -.222E+02 -.416E+02 -.223E+02 0.248E+02 0.466E+02 0.192E+01 -.263E+01 -.488E+01 -.512E-05 -.122E-04 0.834E-05
0.812E+02 0.110E+02 0.796E+01 -.856E+02 -.134E+02 -.836E+01 0.465E+01 0.269E+01 0.541E+00 -.427E-04 0.828E-05 -.406E-05
0.306E+02 -.712E+02 -.356E+02 -.314E+02 0.754E+02 0.384E+02 0.676E+00 -.449E+01 -.308E+01 -.396E-04 0.157E-04 0.151E-04
0.153E+02 -.435E+02 0.626E+02 -.138E+02 0.452E+02 -.676E+02 -.160E+01 -.155E+01 0.506E+01 -.483E-04 0.928E-05 -.844E-05
0.423E+02 0.155E+03 0.190E+03 -.449E+02 -.159E+03 -.224E+03 0.248E+01 0.378E+01 0.341E+02 -.177E-03 0.693E-04 0.185E-03
-.279E+03 0.551E+02 -.171E+03 0.308E+03 -.581E+02 0.187E+03 -.292E+02 0.286E+01 -.161E+02 -.293E-03 0.103E-03 0.113E-03
0.591E+02 -.741E+02 -.227E+03 -.520E+02 0.719E+02 0.261E+03 -.681E+01 0.220E+01 -.347E+02 -.835E-04 -.222E-04 0.110E-03
-----------------------------------------------------------------------------------------------
0.254E+02 -.808E+01 0.167E+02 -.711E-14 0.284E-13 -.568E-13 -.254E+02 0.806E+01 -.167E+02 -.168E-02 0.409E-03 0.929E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05162 10.03261 10.49810 0.076232 -0.125444 0.204854
6.76567 10.88931 9.00126 0.176972 0.088777 0.415128
7.31416 12.09714 9.27411 -0.220516 -0.366238 -0.031441
4.84036 7.67398 11.05737 -0.193346 0.310991 -0.353166
24.46203 9.96595 9.67651 0.192830 0.104682 -0.085980
4.00106 11.77198 10.70554 -0.348803 0.126939 -0.023118
6.92656 10.36830 8.05656 0.114944 0.014741 -0.125249
7.92253 12.68414 8.58971 -0.014423 0.088808 -0.277950
7.14194 12.51726 10.26249 0.160085 0.252389 0.171552
5.56588 6.86114 11.17247 0.101069 -0.091151 0.004493
4.65987 8.14447 12.03747 0.032059 0.032283 0.002670
3.88285 7.26630 10.69100 0.123097 -0.018019 0.026178
25.36132 9.35560 9.71371 -0.026661 -0.070374 0.010361
24.04281 10.24404 8.71375 -0.073007 -0.038963 -0.045362
24.10686 10.45196 10.57819 -0.093047 0.004634 0.119060
3.04109 11.21598 10.59820 0.248188 0.227604 0.149460
3.85739 12.68261 11.32591 -0.129366 -0.276804 -0.243856
4.32864 12.07654 9.69339 -0.096742 0.083310 0.083386
5.31435 8.62390 10.07557 -0.083943 -0.355644 0.180452
7.45085 9.85920 11.35500 -0.197735 -0.048782 -0.189022
4.98996 10.97674 11.34468 0.252110 0.056260 0.007549
-----------------------------------------------------------------------------------
total drift: 0.011140 -0.016266 -0.006152
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3127128374 eV
energy without entropy= -112.3253015598 energy(sigma->0) = -112.31690908
d Force = 0.5373058E-02[-0.349E-04, 0.108E-01] d Energy = 0.5383867E-02-0.108E-04
d Force =-0.3245446E+01[-0.311E+01,-0.338E+01] d Ewald =-0.3245469E+01 0.229E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7897297E-02 (-0.5809755E+00)
number of electron 53.9999983 magnetization 1.8955652
augmentation part 2.3988260 magnetization 0.2466493
free energy = -0.112320605523E+03 energy without entropy= -0.112327176482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1047247E-02 (-0.1234546E-01)
number of electron 53.9999984 magnetization 1.8962680
augmentation part 2.3979207 magnetization 0.2047378
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
0.6226
free energy = -0.112321652770E+03 energy without entropy= -0.112338287778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8825980E-02 (-0.4479026E-03)
number of electron 53.9999984 magnetization 1.8990520
augmentation part 2.3966625 magnetization 0.1936255
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9430
1.0277 0.8584
free energy = -0.112330478750E+03 energy without entropy= -0.112348110803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9285573E-03 (-0.8739226E-03)
number of electron 53.9999983 magnetization 1.8975965
augmentation part 2.4070766 magnetization 0.3403502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7416
1.3880 0.6631 0.1738
free energy = -0.112331407307E+03 energy without entropy= -0.112324799062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1831311E-02 (-0.2594831E-03)
number of electron 53.9999983 magnetization 1.8961188
augmentation part 2.4027857 magnetization 0.2870609
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9226
2.1256 0.7176 0.4236 0.4236
free energy = -0.112329575996E+03 energy without entropy= -0.112332094754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4759348E-03 (-0.2266931E-03)
number of electron 53.9999984 magnetization 1.8964144
augmentation part 2.3963149 magnetization 0.2035027
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9057
2.0191 0.9980 0.6973 0.4069 0.4069
free energy = -0.112330051930E+03 energy without entropy= -0.112346758001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1990870E-02 (-0.4057873E-04)
number of electron 53.9999984 magnetization 1.8963786
augmentation part 2.3979221 magnetization 0.2192382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
2.0727 0.9719 0.9719 0.6558 0.4070 0.4070
free energy = -0.112332042801E+03 energy without entropy= -0.112345816834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1016203E-03 (-0.1708460E-04)
number of electron 53.9999984 magnetization 1.8963901
augmentation part 2.3979742 magnetization 0.2191113
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
2.0771 0.9265 0.9265 0.6558 0.4055 0.4055 0.2110
free energy = -0.112332144421E+03 energy without entropy= -0.112346109276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1644491E-04 (-0.6165106E-06)
number of electron 53.9999984 magnetization 1.8963469
augmentation part 2.3979438 magnetization 0.2189638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8436
2.0932 1.0007 1.0007 0.4088 0.4088 0.6581 0.5508 0.6275
free energy = -0.112332127976E+03 energy without entropy= -0.112346091289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1058615E-03 (-0.9690690E-06)
number of electron 53.9999984 magnetization 1.8964408
augmentation part 2.3979346 magnetization 0.2186441
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
2.1481 1.5286 1.5286 1.0182 1.0182 0.4092 0.4092 0.6412 0.6928
free energy = -0.112332022114E+03 energy without entropy= -0.112346163448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1483406E-03 (-0.4866642E-05)
number of electron 53.9999984 magnetization 1.8964954
augmentation part 2.3979931 magnetization 0.2199366
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1116
2.2417 1.8566 1.8566 1.1407 1.1407 0.4094 0.4094 0.7119 0.7119 0.6369
free energy = -0.112332170455E+03 energy without entropy= -0.112345819210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 12) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4737597E-04 (-0.9446182E-05)
number of electron 53.9999984 magnetization 1.8965112
augmentation part 2.3979481 magnetization 0.2187229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
2.3234 1.8162 1.8162 1.2938 1.2938 0.4094 0.4094 0.8236 0.8236 0.6355
0.6733
free energy = -0.112332217831E+03 energy without entropy= -0.112345831801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3619817E-04 (-0.2876619E-05)
number of electron 53.9999984 magnetization 1.8965024
augmentation part 2.3978373 magnetization 0.2181698
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.4073 1.7730 1.7730 1.4886 1.4886 0.4094 0.4094 0.8828 0.8828 0.7300
0.6583 0.6583
free energy = -0.112332254029E+03 energy without entropy= -0.112345995877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4025347E-04 (-0.3567215E-06)
number of electron 53.9999984 magnetization 1.8965219
augmentation part 2.3978357 magnetization 0.2182983
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
2.4844 1.7611 1.7611 1.4849 1.4849 1.0798 1.0798 0.4094 0.4094 0.7272
0.7272 0.6579 0.6408
free energy = -0.112332294283E+03 energy without entropy= -0.112346103045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1542516E-04 (-0.1505765E-06)
number of electron 53.9999984 magnetization 1.8965449
augmentation part 2.3978824 magnetization 0.2186262
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
2.5140 1.7552 1.7552 1.5895 1.3817 1.3817 0.4094 0.4094 0.9346 0.9346
0.8361 0.6764 0.6338 0.6338
free energy = -0.112332309708E+03 energy without entropy= -0.112346069899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1022723E-04 (-0.5557057E-07)
number of electron 53.9999984 magnetization 1.8965731
augmentation part 2.3978902 magnetization 0.2187240
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
2.5140 1.7553 1.7553 1.7804 1.5064 1.5064 0.9925 0.9925 0.4094 0.4094
0.8143 0.7115 0.7115 0.6182 0.6553
free energy = -0.112332319935E+03 energy without entropy= -0.112346063961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1340058E-04 (-0.3687077E-07)
number of electron 53.9999984 magnetization 1.8966185
augmentation part 2.3978944 magnetization 0.2187401
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
2.7129 1.7579 1.7579 2.2528 1.5987 1.5987 1.1303 1.1303 0.4094 0.4094
0.8744 0.8744 0.7242 0.6603 0.6603 0.6148
free energy = -0.112332333336E+03 energy without entropy= -0.112346092244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1567437E-04 (-0.4955559E-07)
number of electron 53.9999984 magnetization 1.8966462
augmentation part 2.3978925 magnetization 0.2186933
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
3.1824 2.3892 1.7591 1.7591 1.6167 1.6167 1.1575 1.1575 0.4094 0.4094
0.9426 0.9426 0.7190 0.7190 0.6880 0.6275 0.6275
free energy = -0.112332349010E+03 energy without entropy= -0.112346137747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 19) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6821922E-05 (-0.2413891E-07)
number of electron 53.9999984 magnetization 1.8966462
augmentation part 2.3978925 magnetization 0.2186933
free energy = -0.112332355832E+03 energy without entropy= -0.112346155235E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6947 2 -59.0425 3 -59.3728 4 -59.5427 5 -59.0478
6 -59.5678 7 -42.4237 8 -42.5080 9 -42.3512 10 -41.7962
11 -41.8933 12 -41.8409 13 -42.5162 14 -42.5162 15 -42.5151
16 -41.7421 17 -41.7784 18 -41.8594 19 -80.3206 20 -79.8778
21 -80.2519
E-fermi : -5.7372 XC(G=0): -0.2733 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3083 1.00000
2 -24.7708 1.00000
3 -23.2650 1.00000
4 -19.2930 1.00000
5 -17.2762 1.00000
6 -16.8716 1.00000
7 -16.6027 1.00000
8 -14.4997 1.00000
9 -12.8042 1.00000
10 -11.9037 1.00000
11 -11.5643 1.00000
12 -10.8978 1.00000
13 -10.8308 1.00000
14 -10.5753 1.00000
15 -10.5727 1.00000
16 -10.5723 1.00000
17 -10.4713 1.00000
18 -10.1188 1.00000
19 -9.3390 1.00000
20 -8.5387 1.00000
21 -7.8944 1.00000
22 -7.5817 1.00000
23 -7.3336 1.00000
24 -7.0958 1.00000
25 -6.8166 1.00000
26 -6.7776 1.00000
27 -6.1675 1.00476
28 -5.8685 0.94369
29 -1.9268 -0.00000
30 -0.6142 -0.00000
31 -0.4335 -0.00000
32 -0.1317 0.00000
33 -0.0721 0.00000
34 0.1026 0.00000
35 0.1467 0.00000
36 0.2127 0.00000
37 0.2564 0.00000
38 0.2761 0.00000
39 0.3054 0.00000
40 0.3492 0.00000
41 0.3691 0.00000
42 0.4080 0.00000
43 0.4814 0.00000
44 0.5161 0.00000
45 0.5383 0.00000
46 0.5413 0.00000
47 0.5654 0.00000
48 0.6170 0.00000
49 0.6388 0.00000
50 0.6681 0.00000
51 0.7034 0.00000
52 0.7295 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2761 1.00000
2 -24.7558 1.00000
3 -22.1614 1.00000
4 -19.1501 1.00000
5 -16.8569 1.00000
6 -16.5987 1.00000
7 -16.3495 1.00000
8 -14.4084 1.00000
9 -12.7588 1.00000
10 -11.8556 1.00000
11 -11.5329 1.00000
12 -10.8789 1.00000
13 -10.8113 1.00000
14 -10.5598 1.00000
15 -10.4587 1.00000
16 -10.3395 1.00000
17 -10.3365 1.00000
18 -10.0500 1.00000
19 -8.9702 1.00000
20 -7.8970 1.00000
21 -7.6968 1.00000
22 -7.3290 1.00000
23 -7.1172 1.00000
24 -6.8050 1.00000
25 -6.6501 1.00000
26 -6.0194 1.03138
27 -5.5847 0.02017
28 -3.2584 -0.00000
29 -1.7036 -0.00000
30 -0.4745 -0.00000
31 -0.3402 0.00000
32 -0.1164 0.00000
33 -0.0555 0.00000
34 0.1142 0.00000
35 0.1624 0.00000
36 0.2360 0.00000
37 0.2921 0.00000
38 0.3259 0.00000
39 0.3355 0.00000
40 0.3637 0.00000
41 0.3899 0.00000
42 0.4882 0.00000
43 0.5017 0.00000
44 0.5430 0.00000
45 0.5608 0.00000
46 0.5645 0.00000
47 0.5807 0.00000
48 0.6232 0.00000
49 0.6472 0.00000
50 0.6700 0.00000
51 0.7483 0.00000
52 0.7522 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.397 -0.002 0.001 -0.009 -0.004 0.003 -0.017
27.397 38.238 -0.003 0.002 -0.013 -0.005 0.004 -0.024
-0.002 -0.003 4.354 0.001 0.000 8.123 0.001 0.001
0.001 0.002 0.001 4.355 0.000 0.001 8.124 0.001
-0.009 -0.013 0.000 0.000 4.354 0.001 0.001 8.123
-0.004 -0.005 8.123 0.001 0.001 15.164 0.002 0.001
0.003 0.004 0.001 8.124 0.001 0.002 15.165 0.002
-0.017 -0.024 0.001 0.001 8.123 0.001 0.002 15.163
pseudopotential strength for first ion, spin component: 2
19.635 27.402 -0.002 0.002 -0.008 -0.004 0.005 -0.015
27.402 38.246 -0.003 0.003 -0.011 -0.006 0.006 -0.021
-0.002 -0.003 4.356 0.001 0.000 8.126 0.002 0.001
0.002 0.003 0.001 4.356 0.001 0.002 8.126 0.001
-0.008 -0.011 0.000 0.001 4.356 0.001 0.001 8.127
-0.004 -0.006 8.126 0.002 0.001 15.170 0.003 0.001
0.005 0.006 0.002 8.126 0.001 0.003 15.169 0.002
-0.015 -0.021 0.001 0.001 8.127 0.001 0.002 15.171
total augmentation occupancy for first ion, spin component: 1
11.659 -6.031 -0.477 0.917 -0.176 0.208 -0.406 0.067
-6.031 3.317 0.352 -0.656 0.180 -0.142 0.273 -0.059
-0.477 0.352 5.444 0.598 0.061 -1.731 -0.287 -0.015
0.917 -0.656 0.598 4.754 0.195 -0.286 -1.436 -0.099
-0.176 0.180 0.061 0.195 6.074 -0.015 -0.099 -1.975
0.208 -0.142 -1.731 -0.286 -0.015 0.576 0.121 0.002
-0.406 0.273 -0.287 -1.436 -0.099 0.121 0.455 0.047
0.067 -0.059 -0.015 -0.099 -1.975 0.002 0.047 0.672
total augmentation occupancy for first ion, spin component: 2
0.004 -0.007 0.005 -0.006 0.016 -0.002 0.002 -0.010
-0.007 0.004 -0.002 -0.004 -0.024 0.001 0.000 0.009
0.005 -0.002 -0.011 -0.000 0.001 -0.000 0.002 -0.002
-0.006 -0.004 -0.000 0.003 0.006 0.002 -0.006 -0.003
0.016 -0.024 0.001 0.006 0.000 -0.002 -0.003 -0.010
-0.002 0.001 -0.000 0.002 -0.002 0.001 -0.001 0.001
0.002 0.000 0.002 -0.006 -0.003 -0.001 0.003 0.001
-0.010 0.009 -0.002 -0.003 -0.010 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 920.66736 1869.08617 900.62886 131.28329 -241.38490 -194.40070
Hartree 1584.95435 2415.16461 1608.99405 104.99052 -203.33741 -160.85783
E(xc) -214.82488 -214.32856 -214.27597 -0.04237 0.16762 -0.06867
Local -3079.83298 -4847.36509 -3071.13470 -236.01364 435.39820 353.78020
n-local -87.58032 -88.41291 -91.02408 0.35833 -5.02242 -0.06631
augment 14.57261 14.22708 14.30936 -0.22722 1.75617 0.24987
Kinetic 857.82926 848.01632 848.00596 -0.74334 12.51926 1.26006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2704609 -2.6682219 -3.5523528 -0.3944324 0.0965193 -0.1033876
in kB -0.4366549 -0.3562471 -0.4742916 -0.0526626 0.0128868 -0.0138038
external PRESSURE = -0.4223978 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.410E+02 0.407E+01 0.331E+02 0.440E+02 -.354E+01 -.331E+02 -.301E+01 -.667E+00 0.197E+00 0.269E-03 0.325E-03 -.281E-03
-.345E+02 0.242E+02 0.155E+03 0.318E+02 -.266E+02 -.154E+03 0.282E+01 0.221E+01 -.573E+00 0.135E-03 0.179E-03 -.127E-03
-.113E+03 -.166E+03 0.587E+02 0.114E+03 0.167E+03 -.586E+02 -.772E+00 -.775E+00 -.882E-01 0.166E-03 0.107E-03 -.493E-06
0.773E+02 0.188E+03 -.906E+02 -.794E+02 -.193E+03 0.947E+02 0.198E+01 0.486E+01 -.427E+01 0.218E-03 0.388E-03 -.282E-03
0.214E+02 0.706E+01 0.226E+00 -.216E+02 -.737E+01 -.184E+00 0.381E+00 0.471E+00 -.640E-01 0.464E-04 0.284E-04 0.706E-05
0.179E+03 -.142E+03 0.292E+02 -.183E+03 0.146E+03 -.318E+02 0.475E+01 -.380E+01 0.250E+01 -.300E-04 0.340E-03 -.208E-03
-.192E+02 0.271E+02 0.762E+02 0.201E+02 -.299E+02 -.811E+02 -.829E+00 0.283E+01 0.487E+01 0.564E-04 0.362E-04 -.206E-04
-.450E+02 -.487E+02 0.446E+02 0.481E+02 0.518E+02 -.484E+02 -.315E+01 -.315E+01 0.359E+01 0.338E-04 0.713E-06 0.831E-05
-.170E+02 -.571E+02 -.417E+02 0.163E+02 0.596E+02 0.471E+02 0.845E+00 -.222E+01 -.534E+01 0.352E-04 0.272E-04 -.174E-04
-.334E+02 0.748E+02 -.168E+02 0.372E+02 -.791E+02 0.174E+02 -.379E+01 0.420E+01 -.613E+00 0.443E-04 0.102E-03 -.805E-04
0.252E+02 0.878E+01 -.739E+02 -.262E+02 -.641E+01 0.790E+02 0.981E+00 -.229E+01 -.506E+01 0.299E-04 0.853E-04 -.852E-04
0.667E+02 0.496E+02 0.119E+02 -.716E+02 -.518E+02 -.137E+02 0.492E+01 0.212E+01 0.183E+01 0.329E-04 0.867E-04 -.436E-04
-.359E+02 0.286E+02 -.141E+01 0.408E+02 -.320E+02 0.162E+01 -.483E+01 0.327E+01 -.204E+00 -.246E-05 0.174E-04 0.265E-05
0.230E+02 -.125E+02 0.447E+02 -.253E+02 0.140E+02 -.499E+02 0.225E+01 -.150E+01 0.517E+01 0.114E-04 0.290E-05 0.702E-05
0.202E+02 -.222E+02 -.416E+02 -.222E+02 0.248E+02 0.465E+02 0.191E+01 -.262E+01 -.485E+01 0.172E-04 0.159E-05 -.757E-05
0.813E+02 0.112E+02 0.795E+01 -.859E+02 -.138E+02 -.835E+01 0.471E+01 0.273E+01 0.558E+00 -.268E-04 0.953E-04 -.324E-04
0.307E+02 -.713E+02 -.355E+02 -.315E+02 0.756E+02 0.385E+02 0.689E+00 -.455E+01 -.309E+01 -.160E-04 0.739E-04 -.391E-04
0.152E+02 -.435E+02 0.628E+02 -.136E+02 0.451E+02 -.678E+02 -.161E+01 -.156E+01 0.508E+01 0.185E-04 0.635E-04 -.227E-04
0.447E+02 0.151E+03 0.191E+03 -.475E+02 -.155E+03 -.226E+03 0.286E+01 0.308E+01 0.344E+02 0.506E-03 0.448E-03 -.295E-03
-.278E+03 0.564E+02 -.172E+03 0.307E+03 -.596E+02 0.188E+03 -.292E+02 0.320E+01 -.163E+02 0.713E-03 0.650E-03 -.510E-03
0.578E+02 -.765E+02 -.225E+03 -.506E+02 0.747E+02 0.260E+03 -.697E+01 0.185E+01 -.345E+02 0.136E-03 0.512E-03 -.417E-03
-----------------------------------------------------------------------------------------------
0.250E+02 -.773E+01 0.168E+02 -.135E-12 0.853E-13 -.568E-13 -.250E+02 0.771E+01 -.168E+02 0.239E-02 0.357E-02 -.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05292 10.03278 10.50613 0.041626 -0.132526 0.136109
6.77853 10.88478 9.00647 0.114183 -0.130537 0.335821
7.31423 12.09628 9.26520 -0.026650 -0.041770 0.011099
4.84010 7.67938 11.04829 -0.087020 0.158159 -0.180528
24.46264 9.96503 9.67574 0.134001 0.164124 -0.022113
3.99375 11.77293 10.71052 -0.142620 0.074759 -0.048514
6.94292 10.35076 8.06646 0.076383 0.066169 -0.061267
7.90997 12.69677 8.57121 -0.123520 -0.054753 -0.165200
7.15639 12.51891 10.25836 0.139424 0.219145 0.073380
5.57180 6.86899 11.16528 0.057103 -0.052405 -0.025704
4.65922 8.14006 12.03065 0.020600 0.080461 0.078173
3.88641 7.26654 10.69143 0.005608 -0.077579 -0.052135
25.36113 9.35568 9.71369 0.006124 -0.093674 0.008197
24.04278 10.24406 8.71361 -0.070774 -0.041873 -0.050533
24.10659 10.45233 10.57884 -0.069189 -0.028113 0.062074
3.03939 11.21726 10.60293 0.143793 0.133796 0.156589
3.84932 12.68215 11.32604 -0.134530 -0.202135 -0.164960
4.32104 12.07618 9.70017 -0.091573 0.108715 0.018187
5.30232 8.63253 10.07603 -0.012514 -0.226767 0.036656
7.44370 9.84335 11.36765 -0.158732 -0.035827 -0.168730
4.99265 10.98240 11.34628 0.178275 0.112628 0.023398
-----------------------------------------------------------------------------------
total drift: 0.008342 -0.016053 -0.001392
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3323558319 eV
energy without entropy= -112.3461552351 energy(sigma->0) = -112.33695563
d Force = 0.1962970E-01[ 0.145E-01, 0.248E-01] d Energy = 0.1964299E-01-0.133E-04
d Force = 0.1208422E-01[ 0.123E+00,-0.986E-01] d Ewald = 0.1200015E-01 0.841E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.019643 1 .order -0.019630 -0.024809 -0.014450
(g-gl).g = 0.850E-01 g.g = 0.888E-01 gl.gl = 0.767E-01
g(Force) = 0.888E-01 g(Stress)= 0.000E+00 ortho = 0.993E-04
gamma = 1.10788
trial = 0.27901
opt step = 0.66820 (harmonic = 0.66820) maximal distance =0.03917134
next E = -112.342421 (d E = -0.02971)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1351059E-01 (-0.1129033E+01)
number of electron 54.0000023 magnetization 1.8942018
augmentation part 2.4022484 magnetization 0.2480830
free energy = -0.112318838415E+03 energy without entropy= -0.112325555637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6999929E-02 (-0.2422885E-01)
number of electron 54.0000023 magnetization 1.8945490
augmentation part 2.4031318 magnetization 0.2104898
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6687
0.6687
free energy = -0.112325838345E+03 energy without entropy= -0.112341851247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1337155E-01 (-0.7820174E-03)
number of electron 54.0000024 magnetization 1.8975367
augmentation part 2.3997876 magnetization 0.1796108
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7528
0.7528 0.7528
free energy = -0.112339209893E+03 energy without entropy= -0.112360720671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5140542E-04 (-0.1032831E-02)
number of electron 54.0000023 magnetization 1.8966074
augmentation part 2.4081711 magnetization 0.2981272
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8404
1.5887 0.6851 0.2475
free energy = -0.112339158487E+03 energy without entropy= -0.112339154995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9732746E-03 (-0.3640281E-03)
number of electron 54.0000023 magnetization 1.8942319
augmentation part 2.4065645 magnetization 0.2924164
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
2.1364 0.7275 0.4897 0.4897
free energy = -0.112340131762E+03 energy without entropy= -0.112343192167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2448977E-03 (-0.3900407E-03)
number of electron 54.0000024 magnetization 1.8951853
augmentation part 2.3981463 magnetization 0.1793412
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
2.0509 0.8633 0.6976 0.4323 0.4323
free energy = -0.112339886864E+03 energy without entropy= -0.112362737480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1576411E-02 (-0.9311812E-04)
number of electron 54.0000024 magnetization 1.8954473
augmentation part 2.4008340 magnetization 0.2095265
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8929
2.0636 0.8666 0.8666 0.6641 0.4482 0.4482
free energy = -0.112341463275E+03 energy without entropy= -0.112358541028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 8) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2091481E-03 (-0.4338781E-04)
number of electron 54.0000023 magnetization 1.8954436
augmentation part 2.4015053 magnetization 0.2168185
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8058
2.0741 0.8062 0.8062 0.6730 0.4492 0.4492 0.3824
free energy = -0.112341672423E+03 energy without entropy= -0.112357473185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1568545E-04 (-0.1974128E-05)
number of electron 54.0000023 magnetization 1.8953652
augmentation part 2.4013357 magnetization 0.2151820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7804
2.0763 0.8773 0.8773 0.4492 0.4492 0.6732 0.5002 0.3405
free energy = -0.112341688109E+03 energy without entropy= -0.112357750422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2743119E-03 (-0.4279517E-05)
number of electron 54.0000023 magnetization 1.8956299
augmentation part 2.4014550 magnetization 0.2159665
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
2.1341 1.6710 1.6710 0.9428 0.9428 0.4503 0.4503 0.6320 0.6778
free energy = -0.112341413797E+03 energy without entropy= -0.112357540645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 11) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3729003E-03 (-0.1684902E-04)
number of electron 54.0000023 magnetization 1.8958013
augmentation part 2.4016023 magnetization 0.2190540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.2123 1.8840 1.8840 1.1110 1.1110 0.4507 0.4507 0.6524 0.6524 0.6582
free energy = -0.112341786697E+03 energy without entropy= -0.112356938189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 12) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.9902012E-04 (-0.1743597E-04)
number of electron 54.0000023 magnetization 1.8959308
augmentation part 2.4015234 magnetization 0.2174763
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.2727 1.8160 1.8160 1.2314 1.2314 0.4508 0.4508 0.8868 0.7505 0.6474
0.6474
free energy = -0.112341885717E+03 energy without entropy= -0.112357045598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4508429E-04 (-0.6113855E-05)
number of electron 54.0000023 magnetization 1.8959599
augmentation part 2.4013753 magnetization 0.2170045
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
2.3747 1.7959 1.7959 1.3950 1.3950 0.4508 0.4508 0.8989 0.8989 0.6682
0.6682 0.6461
free energy = -0.112341930802E+03 energy without entropy= -0.112357216344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7566461E-04 (-0.1211888E-05)
number of electron 54.0000023 magnetization 1.8960420
augmentation part 2.4013924 magnetization 0.2170107
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
2.4949 1.7978 1.7978 1.4315 1.4315 1.0470 1.0470 0.4508 0.4508 0.6820
0.6820 0.6789 0.6258
free energy = -0.112342006466E+03 energy without entropy= -0.112357444163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2082065E-04 (-0.2137466E-06)
number of electron 54.0000023 magnetization 1.8961130
augmentation part 2.4014202 magnetization 0.2172562
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
2.5217 1.7992 1.7992 1.1931 1.1931 1.2527 1.2527 0.4508 0.4508 0.8114
0.8114 0.7058 0.6299 0.6299
free energy = -0.112342027287E+03 energy without entropy= -0.112357423084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1540528E-04 (-0.7153813E-07)
number of electron 54.0000023 magnetization 1.8962525
augmentation part 2.4014368 magnetization 0.2174189
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
2.5206 1.7997 1.7997 1.6228 1.3992 1.3992 0.9952 0.9952 0.4508 0.4508
0.8414 0.6916 0.6916 0.6407 0.6407
free energy = -0.112342042692E+03 energy without entropy= -0.112357429785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2803172E-04 (-0.8574093E-07)
number of electron 54.0000023 magnetization 1.8963975
augmentation part 2.4014481 magnetization 0.2174619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
2.6757 1.8002 1.8002 2.1313 1.4933 1.4933 1.0665 1.0665 0.4508 0.4508
0.8407 0.8407 0.6649 0.6649 0.6759 0.6144
free energy = -0.112342070724E+03 energy without entropy= -0.112357499860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2223531E-04 (-0.1004191E-06)
number of electron 54.0000023 magnetization 1.8965141
augmentation part 2.4014422 magnetization 0.2174583
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
3.0288 1.8018 1.8018 2.3486 1.5503 1.5503 1.0633 1.0633 0.4508 0.4508
0.8919 0.8919 0.6809 0.6809 0.7200 0.6561 0.6212
free energy = -0.112342092959E+03 energy without entropy= -0.112357561784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1411549E-04 (-0.5080015E-07)
number of electron 54.0000023 magnetization 1.8966684
augmentation part 2.4014360 magnetization 0.2175720
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
3.6108 2.4310 1.8049 1.8049 1.6359 1.6359 1.1463 1.1463 0.9859 0.9859
0.4508 0.4508 0.8456 0.6767 0.6767 0.7278 0.6626 0.6185
free energy = -0.112342107075E+03 energy without entropy= -0.112357593410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1436107E-04 (-0.5513701E-07)
number of electron 54.0000023 magnetization 1.8967761
augmentation part 2.4014355 magnetization 0.2176826
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
4.5943 2.4922 1.8066 1.8066 1.5980 1.5980 1.1025 1.1025 1.1333 1.1333
0.4508 0.4508 0.9445 0.8663 0.6746 0.6746 0.7160 0.6400 0.6247
free energy = -0.112342121436E+03 energy without entropy= -0.112357611974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8101336E-05 (-0.3220225E-07)
number of electron 54.0000023 magnetization 1.8967761
augmentation part 2.4014355 magnetization 0.2176826
free energy = -0.112342129537E+03 energy without entropy= -0.112357628781E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6980 2 -59.0623 3 -59.3832 4 -59.4927 5 -59.0689
6 -59.5589 7 -42.4062 8 -42.4442 9 -42.3143 10 -41.7104
11 -41.8596 12 -41.8493 13 -42.5479 14 -42.5336 15 -42.5053
16 -41.8142 17 -41.8317 18 -41.8824 19 -80.3085 20 -79.8749
21 -80.2438
E-fermi : -5.7541 XC(G=0): -0.2710 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3207 1.00000
2 -24.7787 1.00000
3 -23.2726 1.00000
4 -19.3091 1.00000
5 -17.2900 1.00000
6 -16.8724 1.00000
7 -16.6200 1.00000
8 -14.4713 1.00000
9 -12.8080 1.00000
10 -11.8922 1.00000
11 -11.5643 1.00000
12 -10.9088 1.00000
13 -10.8383 1.00000
14 -10.6016 1.00000
15 -10.5818 1.00000
16 -10.5731 1.00000
17 -10.4762 1.00000
18 -10.1445 1.00000
19 -9.3079 1.00000
20 -8.5170 1.00000
21 -7.9049 1.00000
22 -7.5768 1.00000
23 -7.3148 1.00000
24 -7.1046 1.00000
25 -6.8119 1.00000
26 -6.7570 1.00000
27 -6.1626 1.00695
28 -5.8843 0.94174
29 -1.8972 -0.00000
30 -0.6167 -0.00000
31 -0.4303 0.00000
32 -0.1247 0.00000
33 -0.0711 0.00000
34 0.1138 0.00000
35 0.1535 0.00000
36 0.2322 0.00000
37 0.2630 0.00000
38 0.2844 0.00000
39 0.3212 0.00000
40 0.3697 0.00000
41 0.3850 0.00000
42 0.4202 0.00000
43 0.4921 0.00000
44 0.5303 0.00000
45 0.5493 0.00000
46 0.5582 0.00000
47 0.5916 0.00000
48 0.6370 0.00000
49 0.6590 0.00000
50 0.6882 0.00000
51 0.7149 0.00000
52 0.7441 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2866 1.00000
2 -24.7643 1.00000
3 -22.1777 1.00000
4 -19.1661 1.00000
5 -16.8572 1.00000
6 -16.6160 1.00000
7 -16.3644 1.00000
8 -14.3764 1.00000
9 -12.7619 1.00000
10 -11.8437 1.00000
11 -11.5282 1.00000
12 -10.8867 1.00000
13 -10.8196 1.00000
14 -10.5676 1.00000
15 -10.4632 1.00000
16 -10.3661 1.00000
17 -10.3378 1.00000
18 -10.0714 1.00000
19 -8.9359 1.00000
20 -7.8845 1.00000
21 -7.6681 1.00000
22 -7.3518 1.00000
23 -7.1136 1.00000
24 -6.7895 1.00000
25 -6.6382 1.00000
26 -6.0221 1.03371
27 -5.5997 0.01760
28 -3.2762 -0.00000
29 -1.6769 -0.00000
30 -0.4744 -0.00000
31 -0.3479 0.00000
32 -0.1143 0.00000
33 -0.0624 0.00000
34 0.1100 0.00000
35 0.1524 0.00000
36 0.2299 0.00000
37 0.2824 0.00000
38 0.3138 0.00000
39 0.3266 0.00000
40 0.3501 0.00000
41 0.3916 0.00000
42 0.4732 0.00000
43 0.4896 0.00000
44 0.5305 0.00000
45 0.5471 0.00000
46 0.5550 0.00000
47 0.5639 0.00000
48 0.6114 0.00000
49 0.6387 0.00000
50 0.6577 0.00000
51 0.7380 0.00000
52 0.7393 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.632 27.397 -0.001 0.001 -0.009 -0.003 0.002 -0.018
27.397 38.239 -0.002 0.001 -0.013 -0.004 0.003 -0.024
-0.001 -0.002 4.354 0.001 0.000 8.123 0.001 0.001
0.001 0.001 0.001 4.355 0.001 0.001 8.124 0.001
-0.009 -0.013 0.000 0.001 4.354 0.001 0.001 8.123
-0.003 -0.004 8.123 0.001 0.001 15.164 0.002 0.001
0.002 0.003 0.001 8.124 0.001 0.002 15.165 0.002
-0.018 -0.024 0.001 0.001 8.123 0.001 0.002 15.163
pseudopotential strength for first ion, spin component: 2
19.635 27.402 -0.002 0.002 -0.008 -0.004 0.004 -0.015
27.402 38.246 -0.003 0.003 -0.011 -0.005 0.006 -0.021
-0.002 -0.003 4.356 0.001 0.000 8.126 0.002 0.001
0.002 0.003 0.001 4.356 0.001 0.002 8.126 0.001
-0.008 -0.011 0.000 0.001 4.356 0.001 0.001 8.127
-0.004 -0.005 8.126 0.002 0.001 15.170 0.003 0.001
0.004 0.006 0.002 8.126 0.001 0.003 15.169 0.003
-0.015 -0.021 0.001 0.001 8.127 0.001 0.003 15.171
total augmentation occupancy for first ion, spin component: 1
11.669 -6.038 -0.483 0.956 -0.183 0.210 -0.421 0.070
-6.038 3.322 0.352 -0.675 0.186 -0.142 0.281 -0.061
-0.483 0.352 5.416 0.602 0.021 -1.720 -0.287 0.000
0.956 -0.675 0.602 4.751 0.235 -0.287 -1.437 -0.115
-0.183 0.186 0.021 0.235 6.112 0.001 -0.115 -1.989
0.210 -0.142 -1.720 -0.287 0.001 0.572 0.121 -0.004
-0.421 0.281 -0.287 -1.437 -0.115 0.121 0.456 0.053
0.070 -0.061 0.000 -0.115 -1.989 -0.004 0.053 0.677
total augmentation occupancy for first ion, spin component: 2
0.007 -0.009 0.006 -0.008 0.017 -0.002 0.002 -0.010
-0.009 0.005 -0.002 -0.003 -0.025 0.001 0.000 0.009
0.006 -0.002 -0.010 -0.002 0.001 -0.000 0.002 -0.002
-0.008 -0.003 -0.002 0.006 0.007 0.002 -0.007 -0.003
0.017 -0.025 0.001 0.007 0.001 -0.002 -0.003 -0.011
-0.002 0.001 -0.000 0.002 -0.002 0.001 -0.001 0.001
0.002 0.000 0.002 -0.007 -0.003 -0.001 0.003 0.001
-0.010 0.009 -0.002 -0.003 -0.011 0.001 0.001 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 920.63482 1871.31741 898.04258 127.66590 -241.78283 -189.78746
Hartree 1585.09597 2415.02397 1608.55687 102.36852 -202.43912 -158.18625
E(xc) -214.89157 -214.35071 -214.32479 -0.04447 0.15177 -0.06485
Local -3079.78183 -4848.96766 -3068.52859 -229.51679 434.74651 346.74241
n-local -87.49782 -88.69566 -91.24114 0.25965 -4.94002 -0.01745
augment 14.54350 14.25420 14.34657 -0.21988 1.74035 0.24405
Kinetic 857.80167 848.17307 848.71541 -0.53253 12.70503 1.13789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1511157 -2.3012300 -3.4889472 -0.0195944 0.1816894 0.0683374
in kB -0.4207205 -0.3072482 -0.4658260 -0.0026161 0.0242582 0.0091241
external PRESSURE = -0.3979316 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.424E+02 0.241E+01 0.329E+02 0.455E+02 -.207E+01 -.328E+02 -.310E+01 -.491E+00 -.142E+00 0.163E-04 0.147E-03 0.902E-05
-.368E+02 0.263E+02 0.152E+03 0.342E+02 -.289E+02 -.152E+03 0.268E+01 0.212E+01 -.617E+00 0.672E-04 0.600E-04 -.274E-04
-.112E+03 -.166E+03 0.601E+02 0.113E+03 0.168E+03 -.601E+02 -.671E+00 -.588E+00 -.257E-01 0.604E-04 0.498E-05 -.170E-04
0.770E+02 0.191E+03 -.900E+02 -.789E+02 -.196E+03 0.942E+02 0.199E+01 0.486E+01 -.412E+01 0.790E-04 0.205E-03 -.699E-04
0.215E+02 0.701E+01 0.126E+00 -.218E+02 -.728E+01 -.410E-01 0.337E+00 0.511E+00 -.204E-01 0.466E-04 0.222E-04 0.757E-05
0.178E+03 -.140E+03 0.280E+02 -.183E+03 0.144E+03 -.305E+02 0.492E+01 -.375E+01 0.242E+01 0.161E-03 0.152E-04 0.444E-04
-.198E+02 0.280E+02 0.754E+02 0.207E+02 -.307E+02 -.801E+02 -.851E+00 0.289E+01 0.476E+01 0.217E-04 0.214E-04 -.371E-05
-.433E+02 -.489E+02 0.448E+02 0.460E+02 0.518E+02 -.483E+02 -.295E+01 -.315E+01 0.353E+01 0.213E-04 -.335E-05 0.556E-06
-.180E+02 -.567E+02 -.416E+02 0.173E+02 0.591E+02 0.468E+02 0.714E+00 -.220E+01 -.529E+01 0.286E-05 0.115E-04 -.797E-06
-.337E+02 0.747E+02 -.167E+02 0.375E+02 -.788E+02 0.172E+02 -.377E+01 0.412E+01 -.628E+00 0.647E-05 0.813E-04 -.314E-04
0.254E+02 0.945E+01 -.742E+02 -.264E+02 -.707E+01 0.795E+02 0.991E+00 -.223E+01 -.512E+01 0.281E-04 0.495E-04 -.648E-04
0.669E+02 0.503E+02 0.115E+02 -.721E+02 -.527E+02 -.134E+02 0.500E+01 0.221E+01 0.178E+01 0.434E-04 0.702E-04 -.122E-04
-.360E+02 0.286E+02 -.146E+01 0.409E+02 -.321E+02 0.168E+01 -.485E+01 0.328E+01 -.212E+00 0.429E-04 -.162E-04 0.517E-05
0.230E+02 -.126E+02 0.446E+02 -.253E+02 0.141E+02 -.499E+02 0.226E+01 -.151E+01 0.517E+01 -.821E-05 0.154E-04 -.397E-04
0.202E+02 -.221E+02 -.414E+02 -.222E+02 0.247E+02 0.462E+02 0.190E+01 -.260E+01 -.481E+01 -.222E-06 0.247E-04 0.386E-04
0.815E+02 0.114E+02 0.792E+01 -.863E+02 -.142E+02 -.834E+01 0.479E+01 0.279E+01 0.581E+00 0.432E-05 0.195E-04 -.742E-05
0.309E+02 -.715E+02 -.354E+02 -.317E+02 0.760E+02 0.385E+02 0.709E+00 -.463E+01 -.311E+01 0.144E-04 0.296E-04 -.837E-06
0.150E+02 -.434E+02 0.630E+02 -.134E+02 0.451E+02 -.681E+02 -.163E+01 -.156E+01 0.512E+01 0.201E-04 0.185E-04 -.618E-05
0.479E+02 0.147E+03 0.194E+03 -.512E+02 -.149E+03 -.229E+03 0.339E+01 0.210E+01 0.346E+02 0.317E-04 0.224E-03 -.137E-04
-.277E+03 0.582E+02 -.173E+03 0.306E+03 -.619E+02 0.190E+03 -.292E+02 0.369E+01 -.166E+02 0.655E-04 0.352E-04 -.235E-04
0.560E+02 -.798E+02 -.224E+03 -.488E+02 0.786E+02 0.258E+03 -.717E+01 0.137E+01 -.341E+02 0.959E-04 0.132E-03 -.179E-04
-----------------------------------------------------------------------------------------------
0.245E+02 -.725E+01 0.168E+02 0.000E+00 -.142E-13 0.114E-12 -.245E+02 0.723E+01 -.168E+02 0.821E-03 0.117E-02 -.231E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05474 10.03303 10.51734 -0.013031 -0.148796 0.044780
6.79647 10.87847 9.01374 0.037522 -0.433370 0.221786
7.31434 12.09507 9.25277 0.231866 0.414076 0.068541
4.83975 7.68691 11.03561 0.062395 -0.069824 0.071133
24.46348 9.96375 9.67466 0.051940 0.245749 0.064191
3.98356 11.77426 10.71747 0.155452 0.004502 -0.078452
6.96573 10.32629 8.08026 0.020895 0.143919 0.031692
7.89245 12.71438 8.54540 -0.267260 -0.263050 -0.000170
7.17654 12.52120 10.25259 0.107850 0.172442 -0.070452
5.58007 6.87995 11.15526 -0.003904 0.001179 -0.068931
4.65832 8.13390 12.02114 0.005919 0.145261 0.182307
3.89137 7.26688 10.69203 -0.159108 -0.163242 -0.160694
25.36087 9.35578 9.71366 0.052244 -0.125876 0.005303
24.04274 10.24409 8.71342 -0.067527 -0.045510 -0.057562
24.10620 10.45286 10.57975 -0.036281 -0.072789 -0.016265
3.03702 11.21903 10.60953 -0.006678 -0.001169 0.165675
3.83806 12.68150 11.32621 -0.142011 -0.094025 -0.053127
4.31043 12.07566 9.70963 -0.083515 0.144344 -0.073949
5.28554 8.64456 10.07668 0.089698 -0.028278 -0.168800
7.43372 9.82124 11.38530 -0.111238 -0.014288 -0.149544
4.99640 10.99029 11.34852 0.074771 0.188745 0.042535
-----------------------------------------------------------------------------------
total drift: 0.004281 -0.023639 0.004626
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3421295370 eV
energy without entropy= -112.3576287811 energy(sigma->0) = -112.34729595
d Force = 0.9703318E-02[-0.751E-03, 0.202E-01] d Energy = 0.9773705E-02-0.704E-04
d Force = 0.3877543E+00[ 0.604E+00, 0.171E+00] d Ewald = 0.3875744E+00 0.180E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6026016E-02 (-0.4678250E+00)
number of electron 54.0000055 magnetization 1.8947563
augmentation part 2.4037736 magnetization 0.2420987
free energy = -0.112348147452E+03 energy without entropy= -0.112357004332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.4643601E-03 (-0.1030495E-01)
number of electron 54.0000056 magnetization 1.8960688
augmentation part 2.4003359 magnetization 0.1877981
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5628
0.5628
free energy = -0.112347683092E+03 energy without entropy= -0.112368289923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7006759E-02 (-0.5930358E-03)
number of electron 54.0000056 magnetization 1.8983182
augmentation part 2.3998455 magnetization 0.1886420
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
0.8328 0.8328
free energy = -0.112354689851E+03 energy without entropy= -0.112374193334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1141783E-02 (-0.7666595E-03)
number of electron 54.0000055 magnetization 1.8967328
augmentation part 2.4095666 magnetization 0.3223805
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6005
0.9743 0.5826 0.2445
free energy = -0.112355831634E+03 energy without entropy= -0.112353590728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1901621E-02 (-0.2456140E-03)
number of electron 54.0000056 magnetization 1.8959060
augmentation part 2.4042397 magnetization 0.2511298
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
2.0339 0.7419 0.4159 0.4159
free energy = -0.112353930013E+03 energy without entropy= -0.112363464087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1092255E-02 (-0.1353250E-03)
number of electron 54.0000056 magnetization 1.8963727
augmentation part 2.4000526 magnetization 0.1963180
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
1.9506 1.1350 0.7078 0.4046 0.4046
free energy = -0.112355022268E+03 energy without entropy= -0.112374300198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9947387E-03 (-0.4762676E-04)
number of electron 54.0000056 magnetization 1.8964368
augmentation part 2.4016002 magnetization 0.2151172
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8756
1.9244 0.9439 0.9439 0.6335 0.4040 0.4040
free energy = -0.112356017007E+03 energy without entropy= -0.112371942981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1925091E-03 (-0.1901488E-04)
number of electron 54.0000056 magnetization 1.8964309
augmentation part 2.4015973 magnetization 0.2154191
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7571
1.9239 0.8994 0.8994 0.6215 0.4030 0.4030 0.1490
free energy = -0.112356209516E+03 energy without entropy= -0.112372099736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6912603E-04 (-0.6735400E-06)
number of electron 54.0000056 magnetization 1.8965016
augmentation part 2.4016100 magnetization 0.2154908
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
2.0105 1.1194 1.1194 0.9015 0.9015 0.6401 0.4056 0.4056
free energy = -0.112356140390E+03 energy without entropy= -0.112372040843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3260407E-05 (-0.1339404E-05)
number of electron 54.0000056 magnetization 1.8965016
augmentation part 2.4016100 magnetization 0.2154908
free energy = -0.112356143650E+03 energy without entropy= -0.112371614820E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6855 2 -59.1026 3 -59.4189 4 -59.4794 5 -59.0752
6 -59.5448 7 -42.4218 8 -42.5136 9 -42.3390 10 -41.6895
11 -41.8280 12 -41.8184 13 -42.5298 14 -42.5271 15 -42.5231
16 -41.8276 17 -41.8558 18 -41.8991 19 -80.2985 20 -79.8589
21 -80.2341
E-fermi : -5.7536 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 -25.3196 1.00000
2 -24.7739 1.00000
3 -23.2740 1.00000
4 -19.2728 1.00000
5 -17.2865 1.00000
6 -16.8661 1.00000
7 -16.6172 1.00000
8 -14.5136 1.00000
9 -12.8030 1.00000
10 -11.8937 1.00000
11 -11.5655 1.00000
12 -10.9031 1.00000
13 -10.8297 1.00000
14 -10.5904 1.00000
15 -10.5847 1.00000
16 -10.5771 1.00000
17 -10.4743 1.00000
18 -10.1303 1.00000
19 -9.3206 1.00000
20 -8.4934 1.00000
21 -7.9270 1.00000
22 -7.5754 1.00000
23 -7.3116 1.00000
24 -7.0810 1.00000
25 -6.8040 1.00000
26 -6.7501 1.00000
27 -6.1559 1.00770
28 -5.8832 0.94030
29 -1.9673 -0.00000
30 -0.6241 -0.00000
31 -0.4321 -0.00000
32 -0.1340 0.00000
33 -0.0693 0.00000
34 0.1068 0.00000
35 0.1537 0.00000
36 0.2048 0.00000
37 0.2499 0.00000
38 0.2812 0.00000
39 0.3053 0.00000
40 0.3492 0.00000
41 0.3803 0.00000
42 0.4116 0.00000
43 0.4781 0.00000
44 0.5172 0.00000
45 0.5317 0.00000
46 0.5568 0.00000
47 0.5594 0.00000
48 0.6129 0.00000
49 0.6360 0.00000
50 0.6858 0.00000
51 0.7147 0.00000
52 0.7333 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2864 1.00000
2 -24.7610 1.00000
3 -22.1937 1.00000
4 -19.1244 1.00000
5 -16.8510 1.00000
6 -16.6133 1.00000
7 -16.3603 1.00000
8 -14.4136 1.00000
9 -12.7566 1.00000
10 -11.8439 1.00000
11 -11.5288 1.00000
12 -10.8811 1.00000
13 -10.8119 1.00000
14 -10.5620 1.00000
15 -10.4624 1.00000
16 -10.3557 1.00000
17 -10.3499 1.00000
18 -10.0546 1.00000
19 -8.9489 1.00000
20 -7.9038 1.00000
21 -7.6527 1.00000
22 -7.3348 1.00000
23 -7.1192 1.00000
24 -6.7787 1.00000
25 -6.6345 1.00000
26 -6.0223 1.03362
27 -5.5999 0.01838
28 -3.2769 -0.00000
29 -1.7337 -0.00000
30 -0.4690 -0.00000
31 -0.3401 0.00000
32 -0.1129 0.00000
33 -0.0646 0.00000
34 0.1239 0.00000
35 0.1629 0.00000
36 0.2433 0.00000
37 0.2971 0.00000
38 0.3362 0.00000
39 0.3592 0.00000
40 0.3705 0.00000
41 0.4136 0.00000
42 0.4873 0.00000
43 0.5129 0.00000
44 0.5394 0.00000
45 0.5659 0.00000
46 0.5846 0.00000
47 0.5886 0.00000
48 0.6412 0.00000
49 0.6705 0.00000
50 0.6784 0.00000
51 0.7408 0.00000
52 0.7758 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.396 -0.001 0.001 -0.010 -0.002 0.001 -0.018
27.396 38.237 -0.002 0.001 -0.013 -0.003 0.002 -0.025
-0.001 -0.002 4.354 0.001 0.000 8.123 0.001 0.001
0.001 0.001 0.001 4.355 0.001 0.001 8.124 0.001
-0.010 -0.013 0.000 0.001 4.354 0.001 0.001 8.123
-0.002 -0.003 8.123 0.001 0.001 15.164 0.002 0.001
0.001 0.002 0.001 8.124 0.001 0.002 15.166 0.002
-0.018 -0.025 0.001 0.001 8.123 0.001 0.002 15.163
pseudopotential strength for first ion, spin component: 2
19.635 27.401 -0.002 0.002 -0.008 -0.003 0.004 -0.016
27.401 38.244 -0.002 0.003 -0.011 -0.004 0.005 -0.022
-0.002 -0.002 4.356 0.001 0.000 8.126 0.002 0.001
0.002 0.003 0.001 4.356 0.001 0.002 8.126 0.002
-0.008 -0.011 0.000 0.001 4.356 0.001 0.002 8.127
-0.003 -0.004 8.126 0.002 0.001 15.169 0.003 0.001
0.004 0.005 0.002 8.126 0.002 0.003 15.169 0.003
-0.016 -0.022 0.001 0.002 8.127 0.001 0.003 15.171
total augmentation occupancy for first ion, spin component: 1
11.730 -6.075 -0.501 0.951 -0.127 0.218 -0.420 0.047
-6.075 3.343 0.359 -0.669 0.153 -0.146 0.280 -0.048
-0.501 0.359 5.416 0.600 0.010 -1.720 -0.285 0.005
0.951 -0.669 0.600 4.776 0.284 -0.285 -1.447 -0.133
-0.127 0.153 0.010 0.284 6.160 0.005 -0.134 -2.007
0.218 -0.146 -1.720 -0.285 0.005 0.571 0.120 -0.006
-0.420 0.280 -0.285 -1.447 -0.134 0.120 0.460 0.061
0.047 -0.048 0.005 -0.133 -2.007 -0.006 0.061 0.684
total augmentation occupancy for first ion, spin component: 2
0.010 -0.011 0.006 -0.008 0.019 -0.002 0.002 -0.011
-0.011 0.006 -0.002 -0.003 -0.026 0.001 0.000 0.010
0.006 -0.002 -0.010 -0.002 0.000 -0.000 0.002 -0.002
-0.008 -0.003 -0.002 0.007 0.008 0.002 -0.007 -0.003
0.019 -0.026 0.000 0.008 0.003 -0.001 -0.003 -0.011
-0.002 0.001 -0.000 0.002 -0.001 0.001 -0.001 0.001
0.002 0.000 0.002 -0.007 -0.003 -0.001 0.003 0.001
-0.011 0.010 -0.002 -0.003 -0.011 0.001 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 919.52058 1870.61963 897.98955 123.95945 -242.02225 -187.09263
Hartree 1584.51928 2414.88262 1607.74440 100.59619 -201.27789 -156.40111
E(xc) -214.89146 -214.32298 -214.31052 -0.04992 0.13743 -0.06422
Local -3078.07851 -4848.66042 -3067.22956 -224.47091 433.58627 342.21074
n-local -87.31803 -88.81924 -91.22811 0.19652 -4.84728 0.10016
augment 14.54589 14.31012 14.33929 -0.19603 1.71130 0.24015
Kinetic 857.54349 848.31410 848.44748 -0.08639 12.76137 1.04108
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2146073 -2.7320292 -3.3033225 -0.0510894 0.0489451 0.0341770
in kB -0.4291976 -0.3647663 -0.4410424 -0.0068212 0.0065349 0.0045631
external PRESSURE = -0.4116687 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.420E+02 0.129E+01 0.322E+02 0.453E+02 -.113E+01 -.319E+02 -.341E+01 -.255E+00 -.276E+00 -.114E-01 0.102E-02 -.626E-02
-.397E+02 0.259E+02 0.150E+03 0.372E+02 -.281E+02 -.149E+03 0.273E+01 0.237E+01 -.713E+00 0.514E-02 -.184E-02 -.955E-02
-.110E+03 -.165E+03 0.610E+02 0.111E+03 0.165E+03 -.609E+02 -.741E+00 -.806E+00 -.204E-02 0.799E-02 0.118E-01 -.540E-02
0.770E+02 0.192E+03 -.897E+02 -.789E+02 -.197E+03 0.940E+02 0.191E+01 0.487E+01 -.406E+01 0.369E-03 0.280E-02 -.626E-02
0.211E+02 0.660E+01 0.285E+00 -.213E+02 -.687E+01 -.244E+00 0.347E+00 0.444E+00 -.551E-01 -.234E-02 -.984E-03 0.102E-02
0.178E+03 -.139E+03 0.280E+02 -.183E+03 0.143E+03 -.304E+02 0.493E+01 -.371E+01 0.242E+01 -.748E-03 0.144E-02 0.304E-02
-.202E+02 0.281E+02 0.751E+02 0.211E+02 -.308E+02 -.798E+02 -.869E+00 0.289E+01 0.475E+01 0.120E-02 -.269E-03 -.264E-02
-.424E+02 -.490E+02 0.455E+02 0.451E+02 0.520E+02 -.492E+02 -.290E+01 -.320E+01 0.363E+01 0.156E-02 0.189E-02 -.115E-02
-.184E+02 -.564E+02 -.416E+02 0.178E+02 0.587E+02 0.468E+02 0.661E+00 -.218E+01 -.531E+01 0.920E-03 0.235E-02 0.522E-03
-.340E+02 0.747E+02 -.165E+02 0.378E+02 -.788E+02 0.170E+02 -.379E+01 0.409E+01 -.626E+00 -.760E-03 0.543E-03 -.940E-03
0.255E+02 0.977E+01 -.742E+02 -.265E+02 -.746E+01 0.795E+02 0.992E+00 -.219E+01 -.510E+01 -.394E-03 -.535E-04 -.142E-02
0.667E+02 0.506E+02 0.113E+02 -.718E+02 -.530E+02 -.132E+02 0.497E+01 0.222E+01 0.175E+01 0.768E-03 0.689E-03 -.342E-03
-.358E+02 0.287E+02 -.143E+01 0.405E+02 -.321E+02 0.165E+01 -.480E+01 0.328E+01 -.207E+00 -.412E-02 0.234E-02 -.166E-04
0.230E+02 -.124E+02 0.446E+02 -.254E+02 0.138E+02 -.498E+02 0.226E+01 -.148E+01 0.515E+01 0.134E-02 -.130E-02 0.407E-02
0.203E+02 -.220E+02 -.415E+02 -.223E+02 0.246E+02 0.464E+02 0.192E+01 -.259E+01 -.484E+01 0.114E-02 -.223E-02 -.370E-02
0.815E+02 0.116E+02 0.768E+01 -.864E+02 -.144E+02 -.809E+01 0.482E+01 0.281E+01 0.563E+00 -.120E-04 0.120E-02 0.208E-03
0.313E+02 -.716E+02 -.354E+02 -.321E+02 0.762E+02 0.386E+02 0.753E+00 -.467E+01 -.313E+01 -.138E-03 -.126E-04 -.263E-03
0.150E+02 -.434E+02 0.631E+02 -.134E+02 0.452E+02 -.684E+02 -.162E+01 -.158E+01 0.515E+01 -.363E-03 0.949E-03 0.465E-04
0.505E+02 0.145E+03 0.195E+03 -.541E+02 -.147E+03 -.230E+03 0.372E+01 0.169E+01 0.348E+02 -.486E-02 -.323E-02 0.121E-02
-.277E+03 0.593E+02 -.174E+03 0.306E+03 -.633E+02 0.191E+03 -.293E+02 0.397E+01 -.167E+02 -.502E-02 -.439E-02 0.990E-02
0.543E+02 -.819E+02 -.223E+03 -.468E+02 0.810E+02 0.257E+03 -.746E+01 0.972E+00 -.340E+02 -.798E-02 0.136E-01 0.151E-02
-----------------------------------------------------------------------------------------------
0.249E+02 -.699E+01 0.168E+02 0.000E+00 -.128E-12 -.568E-13 -.249E+02 0.694E+01 -.168E+02 -.177E-01 0.263E-01 -.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05561 10.03062 10.52489 -0.113058 -0.088367 0.010054
6.80796 10.86720 9.02195 0.244520 0.100959 0.250029
7.31839 12.10147 9.24643 -0.029288 -0.180586 0.092458
4.84062 7.69026 11.02917 -0.022431 -0.140108 0.172134
24.46489 9.96721 9.67512 0.117007 0.169885 -0.012610
3.98008 11.77515 10.72032 0.206849 -0.052330 -0.066568
6.97988 10.31398 8.08915 0.003260 0.135791 0.046246
7.87726 12.72050 8.52980 -0.196661 -0.213900 -0.070651
7.19057 12.52556 10.24790 0.087335 0.192559 -0.070953
5.58500 6.88659 11.14802 -0.003370 0.001339 -0.077645
4.65788 8.13267 12.01853 0.014915 0.130645 0.142449
3.89164 7.26427 10.68963 -0.115930 -0.147353 -0.154800
25.36161 9.35368 9.71374 -0.016471 -0.071808 0.006177
24.04156 10.24332 8.71232 -0.050260 -0.049254 -0.015552
24.10534 10.45192 10.58002 -0.048121 -0.047295 0.020275
3.03547 11.22009 10.61637 -0.044780 -0.069106 0.152114
3.82881 12.67950 11.32540 -0.130805 0.000112 0.021703
4.30259 12.07784 9.71408 -0.059699 0.154534 -0.144475
5.27694 8.65135 10.07417 0.094497 0.011496 -0.226094
7.42578 9.80763 11.39339 -0.015356 -0.003275 -0.094000
4.99996 10.99831 11.35060 0.077846 0.166062 0.019709
-----------------------------------------------------------------------------------
total drift: -0.004849 -0.021142 -0.003423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3561436503 eV
energy without entropy= -112.3716148201 energy(sigma->0) = -112.36130071
d Force = 0.1433485E-01[ 0.858E-02, 0.201E-01] d Energy = 0.1401411E-01 0.321E-03
d Force = 0.1864969E+01[ 0.196E+01, 0.177E+01] d Ewald = 0.1865056E+01-0.868E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014014 1 .order -0.014335 -0.020091 -0.008579
(g-gl).g = 0.585E-01 g.g = 0.576E-01 gl.gl = 0.888E-01
g(Force) = 0.576E-01 g(Stress)= 0.000E+00 ortho =-0.193E-02
gamma = 0.65912
trial = 0.35685
opt step = 0.77406 (harmonic = 0.62277) maximal distance =0.03068889
next E = -112.360646 (d E = -0.01852)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.9272923E-02 (-0.6395769E+00)
number of electron 54.0000075 magnetization 1.8944339
augmentation part 2.4040343 magnetization 0.2407682
free energy = -0.112346867467E+03 energy without entropy= -0.112354731121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6587533E-03 (-0.1410942E-01)
number of electron 54.0000075 magnetization 1.8957624
augmentation part 2.4007628 magnetization 0.1865048
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5877
0.5877
free energy = -0.112347526220E+03 energy without entropy= -0.112367755495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8554649E-02 (-0.7662647E-03)
number of electron 54.0000075 magnetization 1.8983401
augmentation part 2.3995646 magnetization 0.1824829
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
0.8347 0.8347
free energy = -0.112356080869E+03 energy without entropy= -0.112375918085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1385921E-02 (-0.9767671E-03)
number of electron 54.0000075 magnetization 1.8965966
augmentation part 2.4103402 magnetization 0.3331838
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6231
1.0193 0.6205 0.2295
free energy = -0.112357466790E+03 energy without entropy= -0.112352816436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2108727E-02 (-0.3086703E-03)
number of electron 54.0000075 magnetization 1.8955691
augmentation part 2.4047470 magnetization 0.2585133
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
2.0343 0.7409 0.4184 0.4184
free energy = -0.112355358064E+03 energy without entropy= -0.112363066367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1227513E-02 (-0.1731249E-03)
number of electron 54.0000075 magnetization 1.8960917
augmentation part 2.3997032 magnetization 0.1924687
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8948
1.9606 0.9783 0.7195 0.4078 0.4078
free energy = -0.112356585576E+03 energy without entropy= -0.112375916674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1379615E-02 (-0.5533201E-04)
number of electron 54.0000075 magnetization 1.8961456
augmentation part 2.4014445 magnetization 0.2131666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
1.9446 0.8954 0.8954 0.6386 0.4063 0.4063
free energy = -0.112357965192E+03 energy without entropy= -0.112373344778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1871534E-03 (-0.1344106E-04)
number of electron 54.0000075 magnetization 1.8961384
augmentation part 2.4015151 magnetization 0.2139026
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7657
1.9381 0.7921 0.7921 0.4057 0.4057 0.6008 0.4256
free energy = -0.112358152345E+03 energy without entropy= -0.112373372448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6454572E-04 (-0.6325247E-06)
number of electron 54.0000075 magnetization 1.8962284
augmentation part 2.4015436 magnetization 0.2140876
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
1.9679 1.3426 1.3426 0.4088 0.4088 0.8721 0.8721 0.6430
free energy = -0.112358087799E+03 energy without entropy= -0.112373305695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 10) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4877959E-04 (-0.1808747E-05)
number of electron 54.0000075 magnetization 1.8963381
augmentation part 2.4016886 magnetization 0.2156108
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
2.1946 1.6342 1.6342 0.9109 0.9109 0.4090 0.4090 0.6634 0.6634
free energy = -0.112358136579E+03 energy without entropy= -0.112372850920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 11) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1909462E-03 (-0.1224391E-04)
number of electron 54.0000075 magnetization 1.8962905
augmentation part 2.4016162 magnetization 0.2148320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
2.2919 1.5383 1.5383 1.0112 1.0112 0.4089 0.4089 0.8860 0.7022 0.6305
free energy = -0.112358327525E+03 energy without entropy= -0.112372738340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4190864E-04 (-0.2390088E-05)
number of electron 54.0000075 magnetization 1.8962423
augmentation part 2.4015098 magnetization 0.2139041
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.2870 1.3430 1.3430 1.4073 1.4073 1.0045 0.4090 0.4090 0.8078 0.6387
0.6387
free energy = -0.112358369434E+03 energy without entropy= -0.112373106070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4659753E-04 (-0.2057674E-05)
number of electron 54.0000075 magnetization 1.8962767
augmentation part 2.4013406 magnetization 0.2129465
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
2.5016 1.3389 1.3389 1.4882 1.4882 1.0173 1.0173 0.4090 0.4090 0.7005
0.6832 0.6209
free energy = -0.112358416031E+03 energy without entropy= -0.112373503239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4170784E-04 (-0.3103847E-06)
number of electron 54.0000075 magnetization 1.8962864
augmentation part 2.4014368 magnetization 0.2140268
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
2.5386 1.3614 1.3614 1.3768 1.3768 1.2546 1.2546 0.4090 0.4090 0.7856
0.6786 0.6786 0.6188
free energy = -0.112358457739E+03 energy without entropy= -0.112373329063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2654525E-04 (-0.1551670E-06)
number of electron 54.0000075 magnetization 1.8962951
augmentation part 2.4014933 magnetization 0.2144082
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
2.4942 1.3379 1.3379 1.4762 1.4762 1.3847 1.0790 1.0790 0.4090 0.4090
0.7628 0.7628 0.6524 0.6170
free energy = -0.112358484284E+03 energy without entropy= -0.112373301499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2307620E-04 (-0.7616490E-07)
number of electron 54.0000075 magnetization 1.8963153
augmentation part 2.4014967 magnetization 0.2143426
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.4861 1.6991 1.6006 1.6006 1.3281 1.3281 1.0756 1.0756 0.4090 0.4090
0.8878 0.6932 0.6932 0.6522 0.6187
free energy = -0.112358507360E+03 energy without entropy= -0.112373357616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2003743E-04 (-0.4738293E-07)
number of electron 54.0000075 magnetization 1.8963516
augmentation part 2.4014914 magnetization 0.2143918
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
2.5947 1.9304 1.9304 1.3375 1.3375 1.6525 1.1529 1.1529 1.0527 0.4090
0.4090 0.8427 0.7462 0.6773 0.6234 0.6234
free energy = -0.112358527398E+03 energy without entropy= -0.112373384932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2481717E-04 (-0.5693134E-07)
number of electron 54.0000075 magnetization 1.8963731
augmentation part 2.4014959 magnetization 0.2145309
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
2.7248 1.3378 1.3378 1.8209 1.8209 1.7687 1.2083 1.2083 1.2956 0.4090
0.4090 1.0136 0.7091 0.7091 0.7116 0.6079 0.6579
free energy = -0.112358552215E+03 energy without entropy= -0.112373389077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1429449E-04 (-0.3963114E-07)
number of electron 54.0000075 magnetization 1.8963916
augmentation part 2.4015034 magnetization 0.2145597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
3.4025 2.4656 1.7565 1.7565 1.3305 1.3305 1.2432 1.2432 1.1511 1.1511
0.4090 0.4090 0.8492 0.7138 0.7138 0.6851 0.6189 0.6189
free energy = -0.112358566509E+03 energy without entropy= -0.112373404692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9893441E-05 (-0.3267342E-07)
number of electron 54.0000075 magnetization 1.8963916
augmentation part 2.4015034 magnetization 0.2145597
free energy = -0.112358576403E+03 energy without entropy= -0.112373442788E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6730 2 -59.1446 3 -59.4568 4 -59.4723 5 -59.0790
6 -59.5329 7 -42.4391 8 -42.5915 9 -42.3663 10 -41.6700
11 -41.7933 12 -41.7860 13 -42.5050 14 -42.5157 15 -42.5407
16 -41.8467 17 -41.8868 18 -41.9189 19 -80.3012 20 -79.8266
21 -80.2325
E-fermi : -5.7491 XC(G=0): -0.2770 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3290 1.00000
2 -24.7758 1.00000
3 -23.2628 1.00000
4 -19.2248 1.00000
5 -17.2791 1.00000
6 -16.8664 1.00000
7 -16.6154 1.00000
8 -14.5601 1.00000
9 -12.8001 1.00000
10 -11.8964 1.00000
11 -11.5694 1.00000
12 -10.8996 1.00000
13 -10.8250 1.00000
14 -10.5951 1.00000
15 -10.5769 1.00000
16 -10.5737 1.00000
17 -10.4748 1.00000
18 -10.1118 1.00000
19 -9.3283 1.00000
20 -8.4613 1.00000
21 -7.9510 1.00000
22 -7.5711 1.00000
23 -7.3116 1.00000
24 -7.0458 1.00000
25 -6.7985 1.00000
26 -6.7398 1.00000
27 -6.1569 1.00704
28 -5.8791 0.94122
29 -2.0488 -0.00000
30 -0.6200 -0.00000
31 -0.4412 -0.00000
32 -0.1388 0.00000
33 -0.0777 0.00000
34 0.1033 0.00000
35 0.1473 0.00000
36 0.2228 0.00000
37 0.2554 0.00000
38 0.2801 0.00000
39 0.3063 0.00000
40 0.3493 0.00000
41 0.3777 0.00000
42 0.4134 0.00000
43 0.4763 0.00000
44 0.5140 0.00000
45 0.5305 0.00000
46 0.5435 0.00000
47 0.5640 0.00000
48 0.6230 0.00000
49 0.6394 0.00000
50 0.6793 0.00000
51 0.7078 0.00000
52 0.7384 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2957 1.00000
2 -24.7627 1.00000
3 -22.2054 1.00000
4 -19.0711 1.00000
5 -16.8514 1.00000
6 -16.6111 1.00000
7 -16.3518 1.00000
8 -14.4551 1.00000
9 -12.7538 1.00000
10 -11.8455 1.00000
11 -11.5321 1.00000
12 -10.8778 1.00000
13 -10.8074 1.00000
14 -10.5601 1.00000
15 -10.4642 1.00000
16 -10.3605 1.00000
17 -10.3397 1.00000
18 -10.0331 1.00000
19 -8.9650 1.00000
20 -7.9250 1.00000
21 -7.6389 1.00000
22 -7.3097 1.00000
23 -7.1241 1.00000
24 -6.7713 1.00000
25 -6.6304 1.00000
26 -6.0252 1.03246
27 -5.5960 0.01928
28 -3.2742 -0.00000
29 -1.8006 -0.00000
30 -0.4710 -0.00000
31 -0.3485 0.00000
32 -0.1182 0.00000
33 -0.0576 0.00000
34 0.1165 0.00000
35 0.1544 0.00000
36 0.2365 0.00000
37 0.2870 0.00000
38 0.3191 0.00000
39 0.3361 0.00000
40 0.3623 0.00000
41 0.4013 0.00000
42 0.4751 0.00000
43 0.4935 0.00000
44 0.5373 0.00000
45 0.5511 0.00000
46 0.5746 0.00000
47 0.5815 0.00000
48 0.6201 0.00000
49 0.6458 0.00000
50 0.6634 0.00000
51 0.7390 0.00000
52 0.7484 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 -0.001 0.001 -0.010 -0.002 0.001 -0.019
27.395 38.235 -0.001 0.001 -0.014 -0.002 0.002 -0.026
-0.001 -0.001 4.354 0.001 0.000 8.123 0.001 0.001
0.001 0.001 0.001 4.355 0.001 0.001 8.124 0.002
-0.010 -0.014 0.000 0.001 4.354 0.001 0.002 8.123
-0.002 -0.002 8.123 0.001 0.001 15.164 0.002 0.001
0.001 0.002 0.001 8.124 0.002 0.002 15.166 0.003
-0.019 -0.026 0.001 0.002 8.123 0.001 0.003 15.163
pseudopotential strength for first ion, spin component: 2
19.634 27.400 -0.001 0.002 -0.009 -0.002 0.003 -0.016
27.400 38.243 -0.002 0.002 -0.012 -0.003 0.005 -0.023
-0.001 -0.002 4.356 0.001 0.000 8.126 0.002 0.001
0.002 0.002 0.001 4.356 0.001 0.002 8.126 0.002
-0.009 -0.012 0.000 0.001 4.356 0.001 0.002 8.127
-0.002 -0.003 8.126 0.002 0.001 15.169 0.003 0.001
0.003 0.005 0.002 8.126 0.002 0.003 15.169 0.003
-0.016 -0.023 0.001 0.002 8.127 0.001 0.003 15.171
total augmentation occupancy for first ion, spin component: 1
11.799 -6.116 -0.524 0.946 -0.063 0.228 -0.420 0.022
-6.116 3.366 0.369 -0.663 0.117 -0.151 0.279 -0.033
-0.524 0.369 5.415 0.595 -0.003 -1.719 -0.283 0.010
0.946 -0.663 0.595 4.805 0.342 -0.282 -1.459 -0.155
-0.063 0.117 -0.003 0.342 6.215 0.011 -0.156 -2.027
0.228 -0.151 -1.719 -0.282 0.011 0.571 0.119 -0.008
-0.420 0.279 -0.283 -1.459 -0.156 0.119 0.465 0.069
0.022 -0.033 0.010 -0.155 -2.027 -0.008 0.069 0.691
total augmentation occupancy for first ion, spin component: 2
0.012 -0.012 0.006 -0.008 0.020 -0.002 0.002 -0.012
-0.012 0.007 -0.002 -0.003 -0.027 0.001 0.000 0.010
0.006 -0.002 -0.009 -0.003 -0.000 -0.000 0.002 -0.001
-0.008 -0.003 -0.003 0.008 0.008 0.003 -0.007 -0.003
0.020 -0.027 -0.000 0.008 0.004 -0.001 -0.003 -0.012
-0.002 0.001 -0.000 0.003 -0.001 0.001 -0.001 0.001
0.002 0.000 0.002 -0.007 -0.003 -0.001 0.004 0.001
-0.012 0.010 -0.001 -0.003 -0.012 0.001 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 918.24707 1869.53728 897.93416 119.48206 -242.33054 -183.74457
Hartree 1583.78567 2414.18074 1606.69421 98.43882 -199.91575 -154.31529
E(xc) -214.88234 -214.29005 -214.28018 -0.05753 0.12244 -0.06687
Local -3076.05091 -4847.31072 -3065.84077 -218.30343 432.23543 336.83272
n-local -87.09052 -88.88846 -91.24833 0.12823 -4.76386 0.26281
augment 14.54207 14.33330 14.35969 -0.17654 1.68573 0.22103
Kinetic 857.20032 848.18840 848.35678 0.39312 12.87139 0.81391
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3044951 -3.3053735 -3.0802851 -0.0952743 -0.0951655 0.0037424
in kB -0.4411989 -0.4413162 -0.4112636 -0.0127205 -0.0127060 0.0004997
external PRESSURE = -0.4312596 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.414E+02 0.649E-02 0.314E+02 0.450E+02 -.364E-01 -.310E+02 -.379E+01 0.195E-01 -.441E+00 0.173E-03 0.360E-03 -.200E-03
-.431E+02 0.252E+02 0.148E+03 0.408E+02 -.272E+02 -.147E+03 0.279E+01 0.265E+01 -.846E+00 0.971E-04 0.283E-03 -.233E-03
-.108E+03 -.163E+03 0.620E+02 0.108E+03 0.163E+03 -.619E+02 -.806E+00 -.105E+01 0.364E-01 0.808E-04 0.837E-04 -.185E-03
0.769E+02 0.193E+03 -.894E+02 -.789E+02 -.198E+03 0.937E+02 0.181E+01 0.489E+01 -.399E+01 -.609E-04 -.130E-03 0.179E-03
0.205E+02 0.611E+01 0.476E+00 -.207E+02 -.640E+01 -.483E+00 0.360E+00 0.373E+00 -.988E-01 -.873E-04 -.763E-04 0.155E-04
0.178E+03 -.138E+03 0.279E+02 -.182E+03 0.141E+03 -.304E+02 0.496E+01 -.367E+01 0.242E+01 0.692E-04 0.221E-03 -.175E-03
-.207E+02 0.282E+02 0.748E+02 0.216E+02 -.310E+02 -.794E+02 -.889E+00 0.289E+01 0.474E+01 0.397E-04 0.608E-04 -.537E-04
-.413E+02 -.492E+02 0.463E+02 0.440E+02 0.522E+02 -.503E+02 -.283E+01 -.325E+01 0.375E+01 0.443E-04 0.396E-04 -.532E-04
-.189E+02 -.559E+02 -.416E+02 0.183E+02 0.583E+02 0.468E+02 0.599E+00 -.217E+01 -.534E+01 0.223E-04 0.443E-04 -.492E-04
-.342E+02 0.746E+02 -.163E+02 0.380E+02 -.787E+02 0.169E+02 -.381E+01 0.407E+01 -.625E+00 -.657E-05 0.225E-04 -.147E-04
0.256E+02 0.102E+02 -.742E+02 -.265E+02 -.790E+01 0.794E+02 0.993E+00 -.213E+01 -.508E+01 0.437E-05 0.172E-05 -.356E-04
0.665E+02 0.509E+02 0.111E+02 -.716E+02 -.533E+02 -.130E+02 0.494E+01 0.225E+01 0.171E+01 0.238E-04 0.128E-04 0.141E-04
-.355E+02 0.289E+02 -.140E+01 0.402E+02 -.321E+02 0.161E+01 -.475E+01 0.328E+01 -.201E+00 -.633E-04 0.824E-05 0.665E-05
0.231E+02 -.122E+02 0.446E+02 -.254E+02 0.136E+02 -.497E+02 0.227E+01 -.144E+01 0.513E+01 -.875E-05 -.268E-04 0.364E-04
0.205E+02 -.219E+02 -.416E+02 -.225E+02 0.244E+02 0.465E+02 0.195E+01 -.258E+01 -.486E+01 -.522E-05 -.320E-04 -.253E-04
0.816E+02 0.117E+02 0.739E+01 -.865E+02 -.147E+02 -.779E+01 0.486E+01 0.282E+01 0.542E+00 0.333E-04 0.566E-04 -.206E-04
0.317E+02 -.716E+02 -.353E+02 -.326E+02 0.765E+02 0.386E+02 0.807E+00 -.472E+01 -.315E+01 0.205E-04 0.386E-04 -.427E-04
0.150E+02 -.435E+02 0.633E+02 -.134E+02 0.452E+02 -.687E+02 -.161E+01 -.160E+01 0.519E+01 0.349E-04 0.454E-04 -.222E-04
0.535E+02 0.143E+03 0.197E+03 -.575E+02 -.144E+03 -.232E+03 0.410E+01 0.120E+01 0.350E+02 0.199E-03 0.202E-03 -.286E-04
-.277E+03 0.607E+02 -.175E+03 0.306E+03 -.650E+02 0.192E+03 -.294E+02 0.430E+01 -.169E+02 0.311E-03 0.282E-03 -.294E-03
0.524E+02 -.843E+02 -.222E+03 -.445E+02 0.839E+02 0.256E+03 -.782E+01 0.527E+00 -.338E+02 -.236E-04 0.278E-03 -.387E-03
-----------------------------------------------------------------------------------------------
0.253E+02 -.666E+01 0.168E+02 -.711E-14 -.142E-13 0.142E-12 -.253E+02 0.665E+01 -.168E+02 0.898E-03 0.178E-02 -.157E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05664 10.02780 10.53371 -0.214983 -0.009657 -0.040434
6.82138 10.85402 9.03155 0.457885 0.709478 0.260900
7.32313 12.10895 9.23903 -0.305338 -0.849768 0.139784
4.84162 7.69418 11.02165 -0.122736 -0.222235 0.292478
24.46653 9.97125 9.67565 0.190582 0.081884 -0.105688
3.97600 11.77618 10.72365 0.268201 -0.119614 -0.052333
6.99642 10.29959 8.09954 -0.016309 0.125964 0.061998
7.85950 12.72765 8.51156 -0.120766 -0.162111 -0.147508
7.20698 12.53065 10.24241 0.062682 0.217271 -0.073793
5.59076 6.89436 11.13955 -0.004803 0.003691 -0.089957
4.65736 8.13124 12.01548 0.026679 0.113755 0.093276
3.89194 7.26122 10.68682 -0.062877 -0.127113 -0.149607
25.36247 9.35122 9.71383 -0.099608 -0.005667 0.006810
24.04017 10.24243 8.71103 -0.028068 -0.054522 0.037759
24.10434 10.45082 10.58033 -0.060891 -0.020221 0.058502
3.03366 11.22132 10.62436 -0.089058 -0.148888 0.137627
3.81800 12.67715 11.32445 -0.119373 0.110080 0.109968
4.29341 12.08038 9.71928 -0.032829 0.165259 -0.227185
5.26689 8.65929 10.07123 0.100288 0.058028 -0.280255
7.41649 9.79172 11.40285 0.097953 -0.004689 -0.021144
5.00411 11.00769 11.35303 0.073368 0.139077 -0.011199
-----------------------------------------------------------------------------------
total drift: -0.004681 -0.009679 -0.005411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3585764029 eV
energy without entropy= -112.3734427883 energy(sigma->0) = -112.36353186
d Force = 0.2126111E-02[-0.578E-02, 0.100E-01] d Energy = 0.2432753E-02-0.307E-03
d Force = 0.2411005E+01[ 0.253E+01, 0.229E+01] d Ewald = 0.2411152E+01-0.147E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3959623E-03 (-0.8547097E-01)
number of electron 54.0000071 magnetization 1.8972028
augmentation part 2.4005129 magnetization 0.2057979
free energy = -0.112358170547E+03 energy without entropy= -0.112375561233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1113251E-03 (-0.1886848E-02)
number of electron 54.0000071 magnetization 1.8965659
augmentation part 2.4025710 magnetization 0.2295661
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5514
0.5514
free energy = -0.112358059222E+03 energy without entropy= -0.112370314928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1158161E-02 (-0.1083614E-03)
number of electron 54.0000071 magnetization 1.8958257
augmentation part 2.4022736 magnetization 0.2238220
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
0.8416 0.7979
free energy = -0.112359217383E+03 energy without entropy= -0.112373207049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1340597E-03 (-0.1266480E-03)
number of electron 54.0000071 magnetization 1.8964746
augmentation part 2.3988493 magnetization 0.1807409
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6002
0.9848 0.4079 0.4079
free energy = -0.112359351443E+03 energy without entropy= -0.112381019491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1519989E-03 (-0.4047962E-04)
number of electron 54.0000071 magnetization 1.8969803
augmentation part 2.4006150 magnetization 0.2026654
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9229
2.0385 0.7314 0.4609 0.4609
free energy = -0.112359199444E+03 energy without entropy= -0.112376487157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2145337E-03 (-0.2287404E-04)
number of electron 54.0000071 magnetization 1.8966027
augmentation part 2.4024117 magnetization 0.2276983
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9090
2.0391 0.9058 0.7023 0.4490 0.4490
free energy = -0.112359413977E+03 energy without entropy= -0.112372031126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1204075E-03 (-0.1361020E-04)
number of electron 54.0000071 magnetization 1.8966759
augmentation part 2.4013042 magnetization 0.2121860
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
1.9747 0.8740 0.8740 0.4430 0.4430 0.6495
free energy = -0.112359534385E+03 energy without entropy= -0.112375010512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4547230E-04 (-0.3504518E-05)
number of electron 54.0000071 magnetization 1.8966762
augmentation part 2.4015195 magnetization 0.2150414
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7809
1.9764 0.7421 0.7421 0.4405 0.4405 0.6361 0.4887
free energy = -0.112359579857E+03 energy without entropy= -0.112374516860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8180385E-05 (-0.1834799E-06)
number of electron 54.0000071 magnetization 1.8966762
augmentation part 2.4015195 magnetization 0.2150414
free energy = -0.112359571677E+03 energy without entropy= -0.112374507489E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6775 2 -59.1260 3 -59.4395 4 -59.4768 5 -59.0762
6 -59.5383 7 -42.4320 8 -42.5626 9 -42.3551 10 -41.6781
11 -41.8062 12 -41.7985 13 -42.5132 14 -42.5191 15 -42.5337
16 -41.8402 17 -41.8757 18 -41.9112 19 -80.3054 20 -79.8338
21 -80.2364
E-fermi : -5.7496 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 -25.3287 1.00000
2 -24.7784 1.00000
3 -23.2633 1.00000
4 -19.2400 1.00000
5 -17.2810 1.00000
6 -16.8671 1.00000
7 -16.6177 1.00000
8 -14.5417 1.00000
9 -12.8020 1.00000
10 -11.8957 1.00000
11 -11.5689 1.00000
12 -10.9015 1.00000
13 -10.8282 1.00000
14 -10.5907 1.00000
15 -10.5790 1.00000
16 -10.5781 1.00000
17 -10.4758 1.00000
18 -10.1179 1.00000
19 -9.3220 1.00000
20 -8.4715 1.00000
21 -7.9415 1.00000
22 -7.5727 1.00000
23 -7.3129 1.00000
24 -7.0566 1.00000
25 -6.8017 1.00000
26 -6.7426 1.00000
27 -6.1593 1.00682
28 -5.8798 0.94166
29 -2.0166 -0.00000
30 -0.6096 -0.00000
31 -0.4347 -0.00000
32 -0.1289 0.00000
33 -0.0703 0.00000
34 0.1108 0.00000
35 0.1420 0.00000
36 0.2361 0.00000
37 0.2782 0.00000
38 0.2935 0.00000
39 0.3127 0.00000
40 0.3523 0.00000
41 0.3836 0.00000
42 0.4284 0.00000
43 0.4846 0.00000
44 0.5217 0.00000
45 0.5428 0.00000
46 0.5526 0.00000
47 0.5927 0.00000
48 0.6162 0.00000
49 0.6473 0.00000
50 0.6701 0.00000
51 0.7119 0.00000
52 0.7563 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2948 1.00000
2 -24.7649 1.00000
3 -22.1990 1.00000
4 -19.0887 1.00000
5 -16.8519 1.00000
6 -16.6134 1.00000
7 -16.3539 1.00000
8 -14.4389 1.00000
9 -12.7557 1.00000
10 -11.8454 1.00000
11 -11.5317 1.00000
12 -10.8796 1.00000
13 -10.8102 1.00000
14 -10.5616 1.00000
15 -10.4647 1.00000
16 -10.3559 1.00000
17 -10.3447 1.00000
18 -10.0403 1.00000
19 -8.9576 1.00000
20 -7.9164 1.00000
21 -7.6449 1.00000
22 -7.3181 1.00000
23 -7.1222 1.00000
24 -6.7755 1.00000
25 -6.6322 1.00000
26 -6.0248 1.03262
27 -5.5962 0.01890
28 -3.2741 -0.00000
29 -1.7743 -0.00000
30 -0.4639 -0.00000
31 -0.3458 0.00000
32 -0.1045 0.00000
33 -0.0381 0.00000
34 0.1215 0.00000
35 0.1671 0.00000
36 0.2438 0.00000
37 0.2992 0.00000
38 0.3235 0.00000
39 0.3367 0.00000
40 0.3782 0.00000
41 0.4130 0.00000
42 0.4714 0.00000
43 0.4891 0.00000
44 0.5391 0.00000
45 0.5555 0.00000
46 0.5807 0.00000
47 0.5906 0.00000
48 0.6411 0.00000
49 0.6624 0.00000
50 0.6816 0.00000
51 0.7336 0.00000
52 0.7559 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 -0.001 0.001 -0.010 -0.002 0.001 -0.019
27.395 38.236 -0.001 0.001 -0.014 -0.003 0.002 -0.026
-0.001 -0.001 4.354 0.001 0.000 8.123 0.001 0.001
0.001 0.001 0.001 4.355 0.001 0.001 8.124 0.001
-0.010 -0.014 0.000 0.001 4.354 0.001 0.001 8.123
-0.002 -0.003 8.123 0.001 0.001 15.164 0.002 0.001
0.001 0.002 0.001 8.124 0.001 0.002 15.166 0.003
-0.019 -0.026 0.001 0.001 8.123 0.001 0.003 15.163
pseudopotential strength for first ion, spin component: 2
19.634 27.400 -0.001 0.002 -0.009 -0.003 0.003 -0.016
27.400 38.243 -0.002 0.002 -0.012 -0.004 0.005 -0.022
-0.001 -0.002 4.356 0.001 0.000 8.126 0.002 0.001
0.002 0.002 0.001 4.356 0.001 0.002 8.126 0.002
-0.009 -0.012 0.000 0.001 4.356 0.001 0.002 8.127
-0.003 -0.004 8.126 0.002 0.001 15.169 0.003 0.001
0.003 0.005 0.002 8.126 0.002 0.003 15.169 0.003
-0.016 -0.022 0.001 0.002 8.127 0.001 0.003 15.171
total augmentation occupancy for first ion, spin component: 1
11.774 -6.102 -0.516 0.948 -0.087 0.225 -0.420 0.031
-6.102 3.358 0.366 -0.665 0.131 -0.150 0.280 -0.039
-0.516 0.366 5.416 0.597 0.002 -1.720 -0.284 0.008
0.948 -0.665 0.597 4.794 0.321 -0.283 -1.455 -0.147
-0.087 0.131 0.002 0.321 6.195 0.009 -0.148 -2.020
0.225 -0.150 -1.720 -0.283 0.009 0.571 0.119 -0.007
-0.420 0.280 -0.284 -1.455 -0.148 0.119 0.463 0.066
0.031 -0.039 0.008 -0.147 -2.020 -0.007 0.066 0.689
total augmentation occupancy for first ion, spin component: 2
0.011 -0.011 0.006 -0.008 0.019 -0.002 0.002 -0.011
-0.011 0.007 -0.002 -0.003 -0.026 0.001 0.000 0.010
0.006 -0.002 -0.010 -0.003 0.000 -0.000 0.002 -0.002
-0.008 -0.003 -0.003 0.008 0.008 0.002 -0.007 -0.003
0.019 -0.026 0.000 0.008 0.004 -0.001 -0.003 -0.012
-0.002 0.001 -0.000 0.002 -0.001 0.001 -0.001 0.001
0.002 0.000 0.002 -0.007 -0.003 -0.001 0.003 0.001
-0.011 0.010 -0.002 -0.003 -0.012 0.001 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 918.70864 1869.96577 897.95418 121.13589 -242.21495 -184.99265
Hartree 1584.05024 2414.34645 1607.06546 99.23031 -200.40002 -155.11034
E(xc) -214.88572 -214.30454 -214.28955 -0.05524 0.12862 -0.06703
Local -3076.78747 -4847.69572 -3066.38844 -220.56676 432.70042 338.87305
n-local -87.17109 -88.85029 -91.25413 0.15687 -4.79778 0.20963
augment 14.54207 14.31313 14.36127 -0.18596 1.69789 0.22445
Kinetic 857.32771 848.16573 848.45693 0.20085 12.84184 0.87224
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2714574 -3.1153334 -3.1501317 -0.0840384 -0.0439690 0.0093440
in kB -0.4367879 -0.4159430 -0.4205891 -0.0112204 -0.0058705 0.0012476
external PRESSURE = -0.4244400 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.416E+02 0.480E+00 0.317E+02 0.451E+02 -.436E+00 -.313E+02 -.366E+01 -.803E-01 -.383E+00 0.515E-02 0.193E-02 0.916E-03
-.419E+02 0.255E+02 0.149E+03 0.395E+02 -.275E+02 -.148E+03 0.277E+01 0.255E+01 -.801E+00 -.260E-02 0.317E-02 0.348E-02
-.109E+03 -.164E+03 0.617E+02 0.109E+03 0.164E+03 -.616E+02 -.779E+00 -.960E+00 0.223E-01 -.453E-02 -.560E-02 0.130E-02
0.770E+02 0.193E+03 -.895E+02 -.789E+02 -.198E+03 0.938E+02 0.185E+01 0.489E+01 -.402E+01 -.167E-02 -.351E-02 0.491E-02
0.207E+02 0.628E+01 0.407E+00 -.209E+02 -.657E+01 -.396E+00 0.357E+00 0.401E+00 -.829E-01 0.753E-03 0.220E-03 -.322E-03
0.178E+03 -.138E+03 0.279E+02 -.182E+03 0.142E+03 -.304E+02 0.495E+01 -.369E+01 0.242E+01 -.180E-03 0.195E-03 -.233E-02
-.205E+02 0.282E+02 0.749E+02 0.214E+02 -.309E+02 -.796E+02 -.882E+00 0.289E+01 0.475E+01 -.584E-03 0.643E-03 0.133E-02
-.417E+02 -.491E+02 0.461E+02 0.444E+02 0.522E+02 -.499E+02 -.285E+01 -.323E+01 0.371E+01 -.954E-03 -.112E-02 0.653E-03
-.187E+02 -.561E+02 -.416E+02 0.181E+02 0.585E+02 0.468E+02 0.622E+00 -.217E+01 -.533E+01 -.498E-03 -.103E-02 -.879E-03
-.341E+02 0.747E+02 -.164E+02 0.379E+02 -.787E+02 0.169E+02 -.380E+01 0.408E+01 -.626E+00 -.386E-04 -.342E-03 0.548E-03
0.255E+02 0.100E+02 -.742E+02 -.265E+02 -.774E+01 0.794E+02 0.993E+00 -.215E+01 -.509E+01 -.877E-05 -.305E-03 0.552E-03
0.666E+02 0.508E+02 0.112E+02 -.717E+02 -.531E+02 -.130E+02 0.495E+01 0.224E+01 0.172E+01 -.270E-03 -.424E-03 0.431E-03
-.356E+02 0.288E+02 -.141E+01 0.403E+02 -.321E+02 0.162E+01 -.477E+01 0.328E+01 -.203E+00 0.978E-03 -.511E-03 -.104E-04
0.231E+02 -.122E+02 0.446E+02 -.254E+02 0.137E+02 -.497E+02 0.227E+01 -.146E+01 0.514E+01 -.257E-03 0.304E-03 -.935E-03
0.204E+02 -.219E+02 -.416E+02 -.224E+02 0.245E+02 0.465E+02 0.194E+01 -.258E+01 -.485E+01 -.216E-03 0.517E-03 0.830E-03
0.815E+02 0.117E+02 0.749E+01 -.865E+02 -.146E+02 -.790E+01 0.485E+01 0.282E+01 0.550E+00 -.970E-04 -.436E-03 -.177E-03
0.315E+02 -.716E+02 -.354E+02 -.325E+02 0.764E+02 0.386E+02 0.787E+00 -.471E+01 -.314E+01 0.130E-04 0.162E-03 0.647E-04
0.150E+02 -.435E+02 0.632E+02 -.134E+02 0.452E+02 -.686E+02 -.162E+01 -.159E+01 0.518E+01 0.321E-03 -.340E-03 -.212E-03
0.524E+02 0.144E+03 0.196E+03 -.563E+02 -.145E+03 -.231E+03 0.396E+01 0.138E+01 0.349E+02 0.774E-03 0.172E-02 0.365E-03
-.277E+03 0.602E+02 -.175E+03 0.306E+03 -.644E+02 0.192E+03 -.294E+02 0.418E+01 -.168E+02 0.478E-02 0.363E-02 -.623E-02
0.531E+02 -.834E+02 -.222E+03 -.453E+02 0.829E+02 0.256E+03 -.769E+01 0.693E+00 -.339E+02 0.383E-02 -.422E-02 -.202E-02
-----------------------------------------------------------------------------------------------
0.251E+02 -.677E+01 0.168E+02 0.284E-13 0.284E-13 -.568E-13 -.251E+02 0.677E+01 -.168E+02 0.468E-02 -.535E-02 0.226E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05626 10.02883 10.53049 -0.173856 -0.033896 -0.026012
6.81648 10.85884 9.02804 0.378717 0.490042 0.258172
7.32140 12.10622 9.24173 -0.207445 -0.605927 0.120176
4.84126 7.69275 11.02440 -0.085454 -0.191724 0.248353
24.46593 9.96977 9.67545 0.163752 0.114228 -0.071338
3.97749 11.77580 10.72243 0.245027 -0.094531 -0.058103
6.99037 10.30485 8.09574 -0.008634 0.128566 0.055756
7.86599 12.72504 8.51822 -0.146533 -0.180373 -0.120086
7.20099 12.52879 10.24441 0.071214 0.209193 -0.071468
5.58866 6.89152 11.14265 -0.004274 0.002824 -0.085676
4.65755 8.13177 12.01659 0.022770 0.119855 0.111006
3.89183 7.26234 10.68785 -0.081863 -0.134646 -0.151677
25.36215 9.35212 9.71379 -0.070330 -0.029277 0.006703
24.04068 10.24276 8.71150 -0.035644 -0.053086 0.019568
24.10471 10.45122 10.58022 -0.055639 -0.030781 0.043513
3.03432 11.22087 10.62144 -0.072523 -0.119618 0.143559
3.82195 12.67801 11.32480 -0.123637 0.068835 0.077743
4.29676 12.07945 9.71738 -0.042685 0.160792 -0.196387
5.27056 8.65639 10.07230 0.098421 0.038719 -0.257128
7.41988 9.79754 11.39939 0.056384 -0.007914 -0.045953
5.00259 11.00426 11.35214 0.072232 0.148721 -0.000721
-----------------------------------------------------------------------------------
total drift: -0.004011 -0.007758 -0.008580
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3595716769 eV
energy without entropy= -112.3745074890 energy(sigma->0) = -112.36455028
d Force = 0.1065664E-02[ 0.195E-04, 0.211E-02] d Energy = 0.9952740E-03 0.704E-04
d Force =-0.9100015E+00[-0.893E+00,-0.927E+00] d Ewald =-0.9100088E+00 0.723E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9301516E-02 (-0.3291910E+00)
number of electron 54.0000075 magnetization 1.8952779
augmentation part 2.4015648 magnetization 0.2312446
free energy = -0.112368881373E+03 energy without entropy= -0.112379262738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1253815E-02 (-0.6885314E-02)
number of electron 54.0000075 magnetization 1.8962717
augmentation part 2.4002536 magnetization 0.1938003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5837
0.5837
free energy = -0.112370135188E+03 energy without entropy= -0.112387500444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3977217E-02 (-0.3066325E-03)
number of electron 54.0000075 magnetization 1.8976095
augmentation part 2.4006804 magnetization 0.2001325
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
0.9706 0.7367
free energy = -0.112374112405E+03 energy without entropy= -0.112388706175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4333158E-03 (-0.3567239E-03)
number of electron 54.0000076 magnetization 1.8965487
augmentation part 2.4064867 magnetization 0.2890913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
0.9541 0.5489 0.2356
free energy = -0.112374545721E+03 energy without entropy= -0.112374721098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9788837E-03 (-0.9711841E-04)
number of electron 54.0000075 magnetization 1.8956152
augmentation part 2.4030570 magnetization 0.2406509
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
1.8861 0.7684 0.4230 0.4230
free energy = -0.112373566838E+03 energy without entropy= -0.112381857598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5304207E-03 (-0.1361166E-03)
number of electron 54.0000076 magnetization 1.8956256
augmentation part 2.3996620 magnetization 0.1946510
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
1.7424 1.7424 0.6905 0.4044 0.4044
free energy = -0.112374097258E+03 energy without entropy= -0.112390712700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4297580E-03 (-0.5558147E-04)
number of electron 54.0000075 magnetization 1.8956207
augmentation part 2.4010041 magnetization 0.2116637
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
1.7294 1.1962 1.1962 0.6598 0.4067 0.4067
free energy = -0.112374527016E+03 energy without entropy= -0.112388537349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2942345E-03 (-0.3949150E-04)
number of electron 54.0000075 magnetization 1.8958142
augmentation part 2.4009417 magnetization 0.2129284
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
2.0810 1.3331 1.3331 0.7711 0.6313 0.4070 0.4070
free energy = -0.112374821251E+03 energy without entropy= -0.112388641521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9838092E-04 (-0.1181525E-04)
number of electron 54.0000075 magnetization 1.8958631
augmentation part 2.4010258 magnetization 0.2157493
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0800
2.1043 1.7337 1.7337 0.4068 0.4068 0.8027 0.8027 0.6493
free energy = -0.112374919632E+03 energy without entropy= -0.112387823754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1713765E-04 (-0.1347237E-04)
number of electron 54.0000075 magnetization 1.8957279
augmentation part 2.4011409 magnetization 0.2160516
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
2.1898 1.8288 1.8288 0.9027 0.9027 0.4069 0.4069 0.6969 0.6336
free energy = -0.112374936769E+03 energy without entropy= -0.112387321859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2223928E-04 (-0.3113345E-05)
number of electron 54.0000075 magnetization 1.8955275
augmentation part 2.4010261 magnetization 0.2148505
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
2.2737 1.8966 1.8966 1.1679 1.1679 0.4070 0.4070 0.8287 0.6725 0.6385
free energy = -0.112374959009E+03 energy without entropy= -0.112387490328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2232879E-05 (-0.1854317E-05)
number of electron 54.0000075 magnetization 1.8955275
augmentation part 2.4010261 magnetization 0.2148505
free energy = -0.112374961241E+03 energy without entropy= -0.112387461605E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6785 2 -59.1341 3 -59.4348 4 -59.4923 5 -59.0732
6 -59.5402 7 -42.4089 8 -42.5488 9 -42.3460 10 -41.7019
11 -41.8156 12 -41.7904 13 -42.5022 14 -42.5107 15 -42.5303
16 -41.8272 17 -41.8696 18 -41.9188 19 -80.3041 20 -79.8183
21 -80.2518
E-fermi : -5.7402 XC(G=0): -0.2673 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3270 1.00000
2 -24.7844 1.00000
3 -23.2550 1.00000
4 -19.2565 1.00000
5 -17.2720 1.00000
6 -16.8686 1.00000
7 -16.6225 1.00000
8 -14.5291 1.00000
9 -12.8010 1.00000
10 -11.8847 1.00000
11 -11.5745 1.00000
12 -10.9099 1.00000
13 -10.8235 1.00000
14 -10.5881 1.00000
15 -10.5791 1.00000
16 -10.5715 1.00000
17 -10.4778 1.00000
18 -10.1277 1.00000
19 -9.3106 1.00000
20 -8.4491 1.00000
21 -7.9490 1.00000
22 -7.5878 1.00000
23 -7.3100 1.00000
24 -7.0536 1.00000
25 -6.8050 1.00000
26 -6.7428 1.00000
27 -6.1680 1.00497
28 -5.8708 0.94229
29 -1.9943 -0.00000
30 -0.6124 -0.00000
31 -0.4479 -0.00000
32 -0.1552 0.00000
33 -0.0798 0.00000
34 0.1010 0.00000
35 0.1513 0.00000
36 0.2147 0.00000
37 0.2709 0.00000
38 0.2844 0.00000
39 0.3008 0.00000
40 0.3527 0.00000
41 0.3789 0.00000
42 0.4088 0.00000
43 0.4764 0.00000
44 0.5111 0.00000
45 0.5285 0.00000
46 0.5455 0.00000
47 0.5693 0.00000
48 0.6185 0.00000
49 0.6498 0.00000
50 0.6758 0.00000
51 0.7118 0.00000
52 0.7442 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2959 1.00000
2 -24.7728 1.00000
3 -22.2015 1.00000
4 -19.1034 1.00000
5 -16.8538 1.00000
6 -16.6187 1.00000
7 -16.3437 1.00000
8 -14.4224 1.00000
9 -12.7545 1.00000
10 -11.8342 1.00000
11 -11.5344 1.00000
12 -10.8883 1.00000
13 -10.8065 1.00000
14 -10.5608 1.00000
15 -10.4691 1.00000
16 -10.3537 1.00000
17 -10.3376 1.00000
18 -10.0476 1.00000
19 -8.9437 1.00000
20 -7.9161 1.00000
21 -7.6550 1.00000
22 -7.3295 1.00000
23 -7.1277 1.00000
24 -6.7803 1.00000
25 -6.6410 1.00000
26 -6.0339 1.02904
27 -5.5901 0.02370
28 -3.2657 -0.00000
29 -1.7506 -0.00000
30 -0.4568 -0.00000
31 -0.3279 0.00000
32 -0.1074 0.00000
33 -0.0381 0.00000
34 0.1285 0.00000
35 0.1741 0.00000
36 0.2468 0.00000
37 0.2998 0.00000
38 0.3226 0.00000
39 0.3499 0.00000
40 0.3678 0.00000
41 0.4148 0.00000
42 0.4668 0.00000
43 0.5096 0.00000
44 0.5465 0.00000
45 0.5742 0.00000
46 0.5934 0.00000
47 0.5976 0.00000
48 0.6302 0.00000
49 0.6642 0.00000
50 0.6804 0.00000
51 0.7382 0.00000
52 0.7630 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.396 -0.001 0.000 -0.010 -0.002 0.001 -0.019
27.396 38.237 -0.001 0.001 -0.014 -0.002 0.001 -0.027
-0.001 -0.001 4.354 0.000 0.000 8.123 0.001 0.001
0.000 0.001 0.000 4.355 0.001 0.001 8.125 0.002
-0.010 -0.014 0.000 0.001 4.354 0.001 0.002 8.123
-0.002 -0.002 8.123 0.001 0.001 15.164 0.002 0.001
0.001 0.001 0.001 8.125 0.002 0.002 15.167 0.003
-0.019 -0.027 0.001 0.002 8.123 0.001 0.003 15.164
pseudopotential strength for first ion, spin component: 2
19.634 27.401 -0.001 0.002 -0.009 -0.002 0.003 -0.017
27.401 38.244 -0.002 0.002 -0.013 -0.003 0.004 -0.024
-0.001 -0.002 4.356 0.001 0.000 8.126 0.002 0.001
0.002 0.002 0.001 4.356 0.001 0.002 8.126 0.002
-0.009 -0.013 0.000 0.001 4.357 0.001 0.002 8.127
-0.002 -0.003 8.126 0.002 0.001 15.170 0.003 0.001
0.003 0.004 0.002 8.126 0.002 0.003 15.170 0.003
-0.017 -0.024 0.001 0.002 8.127 0.001 0.003 15.172
total augmentation occupancy for first ion, spin component: 1
11.802 -6.119 -0.536 0.940 -0.066 0.233 -0.417 0.022
-6.119 3.369 0.375 -0.659 0.119 -0.154 0.277 -0.034
-0.536 0.375 5.430 0.611 -0.002 -1.724 -0.288 0.010
0.940 -0.659 0.611 4.793 0.355 -0.288 -1.456 -0.160
-0.066 0.119 -0.002 0.355 6.216 0.011 -0.161 -2.027
0.233 -0.154 -1.724 -0.288 0.011 0.573 0.121 -0.008
-0.417 0.277 -0.288 -1.456 -0.161 0.121 0.464 0.071
0.022 -0.034 0.010 -0.160 -2.027 -0.008 0.071 0.691
total augmentation occupancy for first ion, spin component: 2
0.014 -0.014 0.007 -0.009 0.021 -0.002 0.003 -0.012
-0.014 0.008 -0.002 -0.002 -0.027 0.001 -0.000 0.010
0.007 -0.002 -0.009 -0.004 -0.000 -0.000 0.003 -0.001
-0.009 -0.002 -0.004 0.010 0.008 0.003 -0.008 -0.003
0.021 -0.027 -0.000 0.008 0.005 -0.001 -0.003 -0.013
-0.002 0.001 -0.000 0.003 -0.001 0.001 -0.001 0.001
0.003 -0.000 0.003 -0.008 -0.003 -0.001 0.004 0.001
-0.012 0.010 -0.001 -0.003 -0.013 0.001 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 917.76424 1870.58489 897.00671 117.87259 -241.17393 -181.84375
Hartree 1583.88705 2413.68961 1606.56156 97.73186 -199.53098 -153.74412
E(xc) -214.87638 -214.27328 -214.27179 -0.06110 0.11963 -0.06167
Local -3075.88024 -4847.72879 -3064.74978 -216.15657 430.93902 334.51590
n-local -87.05103 -88.88278 -91.14196 0.14003 -4.68389 0.22933
augment 14.53784 14.34427 14.31764 -0.15997 1.66194 0.22174
Kinetic 857.34482 848.29835 847.96794 0.63460 12.66396 0.82944
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3295495 -3.0235795 -3.3655312 0.0014413 -0.0042450 0.1468720
in kB -0.4445441 -0.4036925 -0.4493481 0.0001924 -0.0005668 0.0196096
external PRESSURE = -0.4325282 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.410E+02 -.973E-01 0.309E+02 0.447E+02 -.111E-01 -.305E+02 -.380E+01 0.146E+00 -.464E+00 0.234E-04 -.380E-02 0.208E-02
-.439E+02 0.269E+02 0.147E+03 0.416E+02 -.291E+02 -.146E+03 0.265E+01 0.249E+01 -.885E+00 0.185E-02 -.266E-02 0.286E-02
-.108E+03 -.164E+03 0.623E+02 0.109E+03 0.165E+03 -.621E+02 -.719E+00 -.879E+00 0.463E-01 -.163E-03 -.211E-02 0.787E-03
0.768E+02 0.193E+03 -.890E+02 -.787E+02 -.198E+03 0.932E+02 0.178E+01 0.492E+01 -.402E+01 0.121E-02 0.127E-02 -.135E-02
0.202E+02 0.561E+01 0.521E+00 -.203E+02 -.587E+01 -.522E+00 0.328E+00 0.348E+00 -.864E-01 -.143E-03 -.294E-03 0.126E-03
0.178E+03 -.138E+03 0.284E+02 -.182E+03 0.141E+03 -.309E+02 0.491E+01 -.362E+01 0.247E+01 0.263E-03 -.177E-02 0.202E-02
-.206E+02 0.283E+02 0.746E+02 0.215E+02 -.310E+02 -.791E+02 -.862E+00 0.288E+01 0.469E+01 0.170E-03 -.460E-03 0.429E-03
-.407E+02 -.492E+02 0.465E+02 0.433E+02 0.522E+02 -.504E+02 -.275E+01 -.324E+01 0.373E+01 -.572E-04 -.614E-04 0.453E-05
-.192E+02 -.561E+02 -.414E+02 0.187E+02 0.585E+02 0.466E+02 0.556E+00 -.220E+01 -.530E+01 -.140E-03 -.484E-03 0.333E-03
-.344E+02 0.746E+02 -.161E+02 0.383E+02 -.787E+02 0.166E+02 -.384E+01 0.407E+01 -.605E+00 -.309E-03 0.385E-03 -.181E-03
0.255E+02 0.101E+02 -.741E+02 -.265E+02 -.787E+01 0.792E+02 0.987E+00 -.214E+01 -.508E+01 0.145E-03 0.588E-04 -.336E-03
0.663E+02 0.509E+02 0.112E+02 -.713E+02 -.532E+02 -.130E+02 0.492E+01 0.224E+01 0.172E+01 0.567E-03 0.188E-03 0.136E-03
-.354E+02 0.290E+02 -.143E+01 0.401E+02 -.323E+02 0.164E+01 -.473E+01 0.330E+01 -.205E+00 0.135E-02 -.111E-02 0.103E-03
0.232E+02 -.120E+02 0.445E+02 -.255E+02 0.134E+02 -.496E+02 0.228E+01 -.143E+01 0.513E+01 -.750E-03 0.286E-03 -.147E-02
0.206E+02 -.217E+02 -.416E+02 -.226E+02 0.242E+02 0.465E+02 0.196E+01 -.256E+01 -.486E+01 -.639E-03 0.611E-03 0.144E-02
0.815E+02 0.117E+02 0.714E+01 -.864E+02 -.146E+02 -.753E+01 0.484E+01 0.279E+01 0.515E+00 0.217E-03 -.318E-03 0.427E-03
0.320E+02 -.715E+02 -.353E+02 -.329E+02 0.763E+02 0.385E+02 0.841E+00 -.470E+01 -.313E+01 0.249E-04 -.432E-03 0.216E-03
0.152E+02 -.435E+02 0.633E+02 -.136E+02 0.453E+02 -.687E+02 -.158E+01 -.162E+01 0.519E+01 -.968E-05 -.193E-03 0.255E-03
0.547E+02 0.143E+03 0.197E+03 -.590E+02 -.144E+03 -.232E+03 0.425E+01 0.138E+01 0.350E+02 -.255E-03 -.147E-02 0.185E-02
-.276E+03 0.614E+02 -.176E+03 0.306E+03 -.658E+02 0.193E+03 -.294E+02 0.435E+01 -.169E+02 -.697E-02 -.460E-02 0.196E-02
0.513E+02 -.850E+02 -.222E+03 -.432E+02 0.847E+02 0.256E+03 -.805E+01 0.334E+00 -.339E+02 0.189E-03 -.290E-02 0.299E-02
-----------------------------------------------------------------------------------------------
0.255E+02 -.686E+01 0.168E+02 0.497E-13 -.711E-13 0.568E-13 -.255E+02 0.688E+01 -.169E+02 -.343E-02 -.199E-01 0.147E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05506 10.02649 10.53634 -0.143414 0.033608 -0.034494
6.83001 10.85507 9.03758 0.298387 0.290769 0.107290
7.32241 12.10474 9.23790 -0.094576 -0.387295 0.161827
4.84102 7.69336 11.02190 -0.154871 -0.133902 0.185059
24.46888 9.97385 9.67503 0.165697 0.082396 -0.086421
3.97736 11.77548 10.72411 0.140506 -0.055575 -0.033805
7.00180 10.29625 8.10359 -0.032312 0.170693 0.151766
7.85201 12.72803 8.50420 -0.166144 -0.228777 -0.085029
7.21320 12.53464 10.23980 0.052469 0.186030 -0.095222
5.59262 6.89696 11.13580 0.013445 -0.016022 -0.077291
4.65744 8.13209 12.01569 0.026912 0.097130 0.070024
3.89114 7.25873 10.68422 -0.012847 -0.100524 -0.117290
25.36198 9.35009 9.71393 -0.093701 -0.002758 0.005868
24.03932 10.24155 8.71082 -0.021958 -0.051911 0.040729
24.10339 10.45012 10.58092 -0.048877 -0.027348 0.037756
3.03226 11.22040 10.62859 -0.024393 -0.138839 0.126766
3.81306 12.67713 11.32499 -0.092641 0.079806 0.088470
4.28990 12.08300 9.71883 -0.024259 0.146105 -0.216629
5.26465 8.66234 10.06742 0.030802 -0.041975 -0.202451
7.41404 9.78637 11.40547 0.087295 0.002210 -0.017390
5.00628 11.01244 11.35383 0.094482 0.096180 -0.009536
-----------------------------------------------------------------------------------
total drift: -0.003892 -0.004937 -0.012785
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3749612414 eV
energy without entropy= -112.3874616046 energy(sigma->0) = -112.37912803
d Force = 0.1540306E-01[ 0.130E-01, 0.178E-01] d Energy = 0.1538956E-01 0.135E-04
d Force = 0.1272962E+01[ 0.136E+01, 0.118E+01] d Ewald = 0.1272890E+01 0.718E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.015390 1 .order -0.015403 -0.017773 -0.013033
(g-gl).g = 0.731E-01 g.g = 0.778E-01 gl.gl = 0.576E-01
g(Force) = 0.778E-01 g(Stress)= 0.000E+00 ortho =-0.128E-03
gamma = 1.26941
trial = 0.22885
opt step = 0.85822 (harmonic = 0.85822) maximal distance =0.05074548
next E = -112.392897 (d E = -0.03333)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3119307E-01 (-0.2484067E+01)
number of electron 54.0000021 magnetization 1.8928470
augmentation part 2.3988250 magnetization 0.2422845
free energy = -0.112343765943E+03 energy without entropy= -0.112345287706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2530445E-01 (-0.5429417E-01)
number of electron 54.0000020 magnetization 1.8945692
augmentation part 2.4012350 magnetization 0.1801825
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
0.6689
free energy = -0.112369070390E+03 energy without entropy= -0.112381653282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1846381E-01 (-0.1957477E-02)
number of electron 54.0000019 magnetization 1.8994374
augmentation part 2.3980072 magnetization 0.1618477
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
0.9208 0.9208
free energy = -0.112387534195E+03 energy without entropy= -0.112400815440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7888285E-03 (-0.2244936E-02)
number of electron 54.0000020 magnetization 1.8968502
augmentation part 2.4143083 magnetization 0.4331237
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7044
1.2555 0.6913 0.1664
free energy = -0.112388323024E+03 energy without entropy= -0.112362601825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4468224E-02 (-0.8323998E-03)
number of electron 54.0000020 magnetization 1.8948665
augmentation part 2.4051794 magnetization 0.3104344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
2.1149 0.7648 0.5230 0.3329
free energy = -0.112383854800E+03 energy without entropy= -0.112373991372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2758729E-02 (-0.6932470E-03)
number of electron 54.0000019 magnetization 1.8951466
augmentation part 2.3955821 magnetization 0.1804125
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
1.9867 1.2284 0.7275 0.4023 0.4023
free energy = -0.112386613528E+03 energy without entropy= -0.112397017107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4471234E-02 (-0.1709477E-03)
number of electron 54.0000019 magnetization 1.8948117
augmentation part 2.3993661 magnetization 0.2173660
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9507
2.0582 1.1011 1.1011 0.6495 0.3973 0.3973
free energy = -0.112391084762E+03 energy without entropy= -0.112394557499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6212454E-03 (-0.8429221E-04)
number of electron 54.0000019 magnetization 1.8948833
augmentation part 2.3991113 magnetization 0.2123280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9413
2.1285 1.1244 1.1244 0.7639 0.6440 0.4020 0.4020
free energy = -0.112391706007E+03 energy without entropy= -0.112396350866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1285546E-03 (-0.1437782E-04)
number of electron 54.0000019 magnetization 1.8949138
augmentation part 2.3986449 magnetization 0.2113563
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
2.1348 1.6319 1.6319 0.4024 0.4024 0.7729 0.7729 0.6472
free energy = -0.112391834562E+03 energy without entropy= -0.112396459577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2939172E-04 (-0.8377538E-05)
number of electron 54.0000020 magnetization 1.8947683
augmentation part 2.3987535 magnetization 0.2129465
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.2168 1.8834 1.8834 0.9700 0.9700 0.4033 0.4033 0.6363 0.6759
free energy = -0.112391863954E+03 energy without entropy= -0.112396042818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1089255E-03 (-0.2069783E-04)
number of electron 54.0000020 magnetization 1.8945707
augmentation part 2.3990195 magnetization 0.2139415
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
2.2939 1.8784 1.8784 1.1105 1.1105 0.4028 0.4028 0.8086 0.6307 0.6816
free energy = -0.112391972879E+03 energy without entropy= -0.112395699025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1638985E-03 (-0.3476393E-05)
number of electron 54.0000020 magnetization 1.8943531
augmentation part 2.3988070 magnetization 0.2115777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
2.3637 1.8811 1.8811 1.3224 0.9943 0.9943 0.4028 0.4028 0.8850 0.6718
0.6193
free energy = -0.112392136778E+03 energy without entropy= -0.112396170672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1090316E-03 (-0.6604015E-06)
number of electron 54.0000020 magnetization 1.8942137
augmentation part 2.3987082 magnetization 0.2101784
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
2.4896 1.8775 1.8775 1.4270 1.2877 0.9387 0.9387 0.4028 0.4028 0.7914
0.6585 0.6086
free energy = -0.112392245809E+03 energy without entropy= -0.112396472790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7560746E-04 (-0.2962243E-06)
number of electron 54.0000020 magnetization 1.8940770
augmentation part 2.3987838 magnetization 0.2110020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
2.5457 1.8858 1.8858 1.4867 1.4867 0.9126 0.9126 0.9518 0.4028 0.4028
0.6827 0.6222 0.6222
free energy = -0.112392321417E+03 energy without entropy= -0.112396362038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6288179E-04 (-0.1431021E-06)
number of electron 54.0000020 magnetization 1.8938170
augmentation part 2.3988320 magnetization 0.2114446
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
2.6169 1.8986 1.8986 1.7972 1.1751 1.1751 0.9938 0.9938 0.9210 0.4028
0.4028 0.7031 0.6224 0.6224
free energy = -0.112392384299E+03 energy without entropy= -0.112396284455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.8468439E-04 (-0.2231929E-06)
number of electron 54.0000020 magnetization 1.8935727
augmentation part 2.3988467 magnetization 0.2114576
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
2.9142 1.9032 1.9032 2.2747 1.3276 1.3276 0.9660 0.9660 0.9949 0.4028
0.4028 0.7952 0.6647 0.6259 0.6259
free energy = -0.112392468983E+03 energy without entropy= -0.112396290180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5889485E-04 (-0.1947655E-06)
number of electron 54.0000020 magnetization 1.8933099
augmentation part 2.3988278 magnetization 0.2109084
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
3.3823 2.4164 1.8975 1.8975 1.3237 1.3237 1.1989 1.1989 0.9298 0.9298
0.4028 0.4028 0.7072 0.6149 0.6529 0.6529
free energy = -0.112392527878E+03 energy without entropy= -0.112396373770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5131613E-04 (-0.1524741E-06)
number of electron 54.0000020 magnetization 1.8930733
augmentation part 2.3988146 magnetization 0.2105303
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
4.3142 2.5141 1.8961 1.8961 1.6185 1.4095 1.4095 1.1762 0.9413 0.9413
0.4028 0.4028 0.7554 0.7554 0.6628 0.6198 0.6198
free energy = -0.112392579194E+03 energy without entropy= -0.112396437637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3539549E-04 (-0.1065337E-06)
number of electron 54.0000020 magnetization 1.8929527
augmentation part 2.3988123 magnetization 0.2105507
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
5.4533 2.5583 1.8959 1.8959 1.9800 1.3895 1.3895 0.9518 0.9518 0.9156
0.9156 0.4028 0.4028 0.8383 0.6894 0.6368 0.6368 0.6152
free energy = -0.112392614589E+03 energy without entropy= -0.112396438033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 20) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1328782E-04 (-0.3716067E-07)
number of electron 54.0000020 magnetization 1.8928548
augmentation part 2.3988127 magnetization 0.2104859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
5.9348 2.5541 1.8961 1.8961 1.9605 1.4206 1.4206 1.0061 1.0061 0.9302
0.9302 0.9111 0.4028 0.4028 0.7034 0.7034 0.6410 0.6204 0.6130
free energy = -0.112392627877E+03 energy without entropy= -0.112396442789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9277577E-05 (-0.1662091E-07)
number of electron 54.0000020 magnetization 1.8928548
augmentation part 2.3988127 magnetization 0.2104859
free energy = -0.112392637155E+03 energy without entropy= -0.112396454019E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6901 2 -59.1538 3 -59.4227 4 -59.5547 5 -59.0476
6 -59.5540 7 -42.3445 8 -42.5026 9 -42.3146 10 -41.7847
11 -41.8574 12 -41.7888 13 -42.4585 14 -42.4742 15 -42.5076
16 -41.8011 17 -41.8573 18 -41.9422 19 -80.3366 20 -79.7634
21 -80.3102
E-fermi : -5.7045 XC(G=0): -0.2713 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3467 1.00000
2 -24.8177 1.00000
3 -23.2198 1.00000
4 -19.2907 1.00000
5 -17.2332 1.00000
6 -16.8845 1.00000
7 -16.6493 1.00000
8 -14.4892 1.00000
9 -12.8086 1.00000
10 -11.8597 1.00000
11 -11.5934 1.00000
12 -10.9430 1.00000
13 -10.8276 1.00000
14 -10.6008 1.00000
15 -10.5661 1.00000
16 -10.5360 1.00000
17 -10.4853 1.00000
18 -10.1528 1.00000
19 -9.2693 1.00000
20 -8.3851 1.00000
21 -7.9759 1.00000
22 -7.6359 1.00000
23 -7.3224 1.00000
24 -7.0303 1.00000
25 -6.8254 1.00000
26 -6.7382 1.00000
27 -6.2129 1.00096
28 -5.8365 0.94510
29 -1.9401 -0.00000
30 -0.6135 -0.00000
31 -0.4594 -0.00000
32 -0.1694 0.00000
33 -0.0941 0.00000
34 0.0866 0.00000
35 0.1338 0.00000
36 0.1953 0.00000
37 0.2589 0.00000
38 0.2750 0.00000
39 0.2850 0.00000
40 0.3226 0.00000
41 0.3575 0.00000
42 0.3971 0.00000
43 0.4543 0.00000
44 0.4908 0.00000
45 0.5220 0.00000
46 0.5302 0.00000
47 0.5433 0.00000
48 0.5920 0.00000
49 0.6172 0.00000
50 0.6607 0.00000
51 0.6939 0.00000
52 0.7343 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3184 1.00000
2 -24.8071 1.00000
3 -22.2009 1.00000
4 -19.1342 1.00000
5 -16.8699 1.00000
6 -16.6454 1.00000
7 -16.3009 1.00000
8 -14.3729 1.00000
9 -12.7614 1.00000
10 -11.8118 1.00000
11 -11.5415 1.00000
12 -10.9208 1.00000
13 -10.8117 1.00000
14 -10.5772 1.00000
15 -10.4807 1.00000
16 -10.3321 1.00000
17 -10.3027 1.00000
18 -10.0644 1.00000
19 -8.9072 1.00000
20 -7.9243 1.00000
21 -7.6921 1.00000
22 -7.3516 1.00000
23 -7.1482 1.00000
24 -6.8034 1.00000
25 -6.6702 1.00000
26 -6.0661 1.01413
27 -5.5644 0.03981
28 -3.2319 -0.00000
29 -1.6961 -0.00000
30 -0.4745 -0.00000
31 -0.3338 0.00000
32 -0.1334 0.00000
33 -0.0515 0.00000
34 0.1281 0.00000
35 0.1657 0.00000
36 0.2467 0.00000
37 0.3111 0.00000
38 0.3349 0.00000
39 0.3570 0.00000
40 0.3884 0.00000
41 0.4127 0.00000
42 0.4857 0.00000
43 0.5072 0.00000
44 0.5639 0.00000
45 0.5821 0.00000
46 0.6079 0.00000
47 0.6216 0.00000
48 0.6446 0.00000
49 0.6755 0.00000
50 0.6804 0.00000
51 0.7541 0.00000
52 0.7743 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 -0.000 -0.000 -0.012 -0.001 -0.000 -0.022
27.399 38.241 -0.000 -0.000 -0.016 -0.001 -0.000 -0.031
-0.000 -0.000 4.355 0.000 0.000 8.124 0.001 0.001
-0.000 -0.000 0.000 4.356 0.001 0.001 8.126 0.002
-0.012 -0.016 0.000 0.001 4.355 0.001 0.002 8.124
-0.001 -0.001 8.124 0.001 0.001 15.166 0.001 0.001
-0.000 -0.000 0.001 8.126 0.002 0.001 15.169 0.003
-0.022 -0.031 0.001 0.002 8.124 0.001 0.003 15.165
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.001 0.001 -0.011 -0.001 0.002 -0.020
27.403 38.248 -0.001 0.001 -0.015 -0.002 0.003 -0.028
-0.001 -0.001 4.356 0.001 0.000 8.127 0.002 0.001
0.001 0.001 0.001 4.356 0.001 0.002 8.127 0.002
-0.011 -0.015 0.000 0.001 4.357 0.001 0.002 8.128
-0.001 -0.002 8.127 0.002 0.001 15.171 0.003 0.001
0.002 0.003 0.002 8.127 0.002 0.003 15.171 0.004
-0.020 -0.028 0.001 0.002 8.128 0.001 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.862 -6.158 -0.597 0.922 -0.013 0.258 -0.410 0.000
-6.158 3.394 0.404 -0.640 0.091 -0.167 0.271 -0.022
-0.597 0.404 5.456 0.648 -0.018 -1.734 -0.301 0.018
0.922 -0.640 0.648 4.784 0.454 -0.300 -1.456 -0.198
-0.013 0.091 -0.018 0.454 6.263 0.018 -0.199 -2.044
0.258 -0.167 -1.734 -0.300 0.018 0.577 0.125 -0.011
-0.410 0.271 -0.301 -1.456 -0.199 0.125 0.465 0.086
0.000 -0.022 0.018 -0.198 -2.044 -0.011 0.086 0.697
total augmentation occupancy for first ion, spin component: 2
0.022 -0.018 0.008 -0.012 0.024 -0.003 0.004 -0.013
-0.018 0.011 -0.003 -0.001 -0.030 0.001 -0.001 0.011
0.008 -0.003 -0.006 -0.007 -0.002 -0.001 0.003 -0.001
-0.012 -0.001 -0.007 0.016 0.009 0.003 -0.009 -0.003
0.024 -0.030 -0.002 0.009 0.008 -0.001 -0.003 -0.014
-0.003 0.001 -0.001 0.003 -0.001 0.001 -0.001 0.001
0.004 -0.001 0.003 -0.009 -0.003 -0.001 0.004 0.001
-0.013 0.011 -0.001 -0.003 -0.014 0.001 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 915.24085 1871.57623 894.11617 108.60022 -238.62741 -172.82089
Hartree 1583.29370 2411.11992 1605.10465 93.44527 -197.27528 -149.83503
E(xc) -214.81843 -214.16564 -214.18709 -0.07799 0.09515 -0.05169
Local -3073.24831 -4846.02939 -3060.26070 -203.55192 426.55077 322.17988
n-local -86.69257 -88.88450 -90.89443 0.10336 -4.37532 0.35156
augment 14.52440 14.39385 14.24762 -0.09198 1.56165 0.18849
Kinetic 857.21694 848.16201 846.93768 1.75948 12.17692 0.49418
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5392592 -2.8833747 -3.9919374 0.1864481 0.1064812 0.5065024
in kB -0.4725434 -0.3849731 -0.5329826 0.0248936 0.0142168 0.0676256
external PRESSURE = -0.4634997 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.394E+02 -.166E+01 0.288E+02 0.436E+02 0.114E+01 -.281E+02 -.417E+01 0.757E+00 -.695E+00 0.318E-03 0.710E-04 0.474E-04
-.498E+02 0.307E+02 0.142E+03 0.475E+02 -.332E+02 -.141E+03 0.232E+01 0.234E+01 -.114E+01 0.570E-04 0.229E-04 0.106E-03
-.106E+03 -.165E+03 0.640E+02 0.107E+03 0.166E+03 -.639E+02 -.544E+00 -.655E+00 0.120E+00 -.849E-04 -.176E-03 0.551E-05
0.763E+02 0.192E+03 -.875E+02 -.783E+02 -.197E+03 0.915E+02 0.160E+01 0.502E+01 -.404E+01 -.421E-05 -.741E-04 0.353E-04
0.187E+02 0.376E+01 0.833E+00 -.188E+02 -.396E+01 -.867E+00 0.250E+00 0.199E+00 -.915E-01 -.673E-04 -.602E-04 0.115E-04
0.178E+03 -.136E+03 0.295E+02 -.183E+03 0.139E+03 -.320E+02 0.479E+01 -.345E+01 0.260E+01 0.174E-04 0.783E-04 -.197E-04
-.210E+02 0.287E+02 0.738E+02 0.217E+02 -.313E+02 -.779E+02 -.811E+00 0.284E+01 0.455E+01 -.105E-04 0.261E-04 0.428E-04
-.381E+02 -.494E+02 0.477E+02 0.403E+02 0.522E+02 -.515E+02 -.247E+01 -.323E+01 0.377E+01 -.282E-04 -.367E-04 0.220E-04
-.204E+02 -.563E+02 -.410E+02 0.200E+02 0.587E+02 0.460E+02 0.377E+00 -.228E+01 -.522E+01 -.254E-04 -.417E-04 -.353E-04
-.351E+02 0.744E+02 -.154E+02 0.391E+02 -.785E+02 0.159E+02 -.395E+01 0.405E+01 -.547E+00 0.423E-04 -.746E-04 0.208E-04
0.256E+02 0.104E+02 -.738E+02 -.265E+02 -.824E+01 0.788E+02 0.973E+00 -.211E+01 -.504E+01 -.121E-04 0.128E-05 0.802E-04
0.656E+02 0.511E+02 0.112E+02 -.702E+02 -.533E+02 -.130E+02 0.481E+01 0.225E+01 0.170E+01 -.807E-04 -.633E-04 -.145E-04
-.349E+02 0.295E+02 -.148E+01 0.393E+02 -.328E+02 0.169E+01 -.464E+01 0.336E+01 -.210E+00 0.447E-04 -.606E-04 0.111E-04
0.236E+02 -.114E+02 0.444E+02 -.260E+02 0.127E+02 -.494E+02 0.233E+01 -.134E+01 0.510E+01 -.521E-04 -.409E-05 -.576E-04
0.211E+02 -.211E+02 -.417E+02 -.231E+02 0.235E+02 0.466E+02 0.202E+01 -.247E+01 -.487E+01 -.420E-04 0.104E-04 0.595E-04
0.813E+02 0.118E+02 0.617E+01 -.860E+02 -.147E+02 -.652E+01 0.481E+01 0.273E+01 0.422E+00 -.702E-06 0.282E-05 0.331E-06
0.332E+02 -.711E+02 -.349E+02 -.342E+02 0.759E+02 0.381E+02 0.988E+00 -.468E+01 -.309E+01 0.633E-05 0.801E-05 0.614E-05
0.157E+02 -.437E+02 0.634E+02 -.142E+02 0.455E+02 -.689E+02 -.148E+01 -.170E+01 0.522E+01 0.150E-04 0.960E-06 -.326E-05
0.610E+02 0.140E+03 0.199E+03 -.662E+02 -.142E+03 -.235E+03 0.503E+01 0.137E+01 0.353E+02 0.129E-03 0.295E-03 -.196E-03
-.275E+03 0.648E+02 -.178E+03 0.305E+03 -.696E+02 0.195E+03 -.296E+02 0.484E+01 -.170E+02 -.115E-03 -.116E-03 0.124E-04
0.465E+02 -.893E+02 -.221E+03 -.373E+02 0.899E+02 0.255E+03 -.905E+01 -.653E+00 -.338E+02 0.215E-03 0.146E-03 -.433E-04
-----------------------------------------------------------------------------------------------
0.264E+02 -.720E+01 0.170E+02 -.426E-13 0.000E+00 0.568E-13 -.264E+02 0.720E+01 -.170E+02 0.321E-03 -.448E-04 0.906E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05173 10.02006 10.55244 -0.019187 0.237378 -0.043512
6.86722 10.84471 9.06380 0.077012 -0.233195 -0.283562
7.32518 12.10067 9.22737 0.198881 0.229376 0.249800
4.84035 7.69504 11.01503 -0.346001 0.012949 0.018886
24.47699 9.98506 9.67388 0.171417 -0.003907 -0.124880
3.97700 11.77458 10.72872 -0.146773 0.060811 0.030227
7.03321 10.27260 8.12519 -0.091264 0.282930 0.402438
7.81356 12.73624 8.46562 -0.226072 -0.390824 0.046834
7.24678 12.55074 10.22712 -0.001292 0.119367 -0.180154
5.60353 6.91191 11.11699 0.056637 -0.060623 -0.059004
4.65714 8.13300 12.01322 0.040097 0.036793 -0.044547
3.88924 7.24880 10.67423 0.174411 -0.004696 -0.028869
25.36150 9.34449 9.71430 -0.159697 0.073074 0.002306
24.03558 10.23823 8.70894 0.017424 -0.048920 0.101187
24.09978 10.44709 10.58284 -0.029027 -0.020013 0.016999
3.02659 11.21913 10.64826 0.110705 -0.190404 0.080805
3.78860 12.67473 11.32554 -0.005620 0.101438 0.113073
4.27104 12.09275 9.72282 0.023132 0.102411 -0.265455
5.24839 8.67872 10.05398 -0.138581 -0.259765 -0.038746
7.39796 9.75567 11.42219 0.148252 0.013850 0.051325
5.01643 11.03491 11.35847 0.145546 -0.058031 -0.045152
-----------------------------------------------------------------------------------
total drift: -0.002507 0.000872 -0.001372
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3926371549 eV
energy without entropy= -112.3964540187 energy(sigma->0) = -112.39390944
d Force = 0.1758012E-01[-0.684E-03, 0.358E-01] d Energy = 0.1767591E-01-0.958E-04
d Force = 0.4423515E+01[ 0.510E+01, 0.375E+01] d Ewald = 0.4422492E+01 0.102E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4590233E-02 (-0.6392018E+00)
number of electron 53.9999980 magnetization 1.8950147
augmentation part 2.3957996 magnetization 0.1793886
free energy = -0.112397218110E+03 energy without entropy= -0.112405005413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4496730E-02 (-0.1323499E-01)
number of electron 53.9999980 magnetization 1.8932636
augmentation part 2.4013972 magnetization 0.2469083
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5515
0.5515
free energy = -0.112401714840E+03 energy without entropy= -0.112396373422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5092688E-02 (-0.7857960E-03)
number of electron 53.9999979 magnetization 1.8939726
augmentation part 2.3960492 magnetization 0.1921064
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6562
0.8613 0.4510
free energy = -0.112406807529E+03 energy without entropy= -0.112411897866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6816393E-03 (-0.2141261E-03)
number of electron 53.9999979 magnetization 1.8962275
augmentation part 2.3952658 magnetization 0.1849241
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
0.5859 0.7037 1.6575
free energy = -0.112407489168E+03 energy without entropy= -0.112413154913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8212452E-03 (-0.3493709E-03)
number of electron 53.9999980 magnetization 1.8945066
augmentation part 2.4025930 magnetization 0.2916697
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9345
2.1325 0.7509 0.4273 0.4273
free energy = -0.112408310413E+03 energy without entropy= -0.112397274960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1397257E-02 (-0.1964117E-03)
number of electron 53.9999979 magnetization 1.8948080
augmentation part 2.3963280 magnetization 0.2021128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9202
2.1858 0.8870 0.7030 0.4127 0.4127
free energy = -0.112406913156E+03 energy without entropy= -0.112409883410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1624290E-02 (-0.3572308E-04)
number of electron 53.9999979 magnetization 1.8950758
augmentation part 2.3959928 magnetization 0.2001364
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
2.1208 0.9531 0.9531 0.6516 0.4120 0.4120
free energy = -0.112408537446E+03 energy without entropy= -0.112411591123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1583801E-03 (-0.1777566E-04)
number of electron 53.9999979 magnetization 1.8950881
augmentation part 2.3966295 magnetization 0.2076288
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
2.1652 1.0323 1.0323 0.7356 0.6628 0.4117 0.4117
free energy = -0.112408695827E+03 energy without entropy= -0.112410400011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3298141E-04 (-0.2271821E-05)
number of electron 53.9999979 magnetization 1.8951649
augmentation part 2.3965984 magnetization 0.2075471
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0642
2.2067 1.6548 1.6548 0.4115 0.4115 0.7502 0.7502 0.6741
free energy = -0.112408728808E+03 energy without entropy= -0.112410513421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4909251E-04 (-0.2371363E-05)
number of electron 53.9999979 magnetization 1.8953408
augmentation part 2.3965312 magnetization 0.2075458
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
2.2295 1.9363 1.9363 0.4116 0.4116 0.8410 0.8410 0.6930 0.6400
free energy = -0.112408777900E+03 energy without entropy= -0.112410573251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7509727E-04 (-0.2568001E-05)
number of electron 53.9999979 magnetization 1.8954578
augmentation part 2.3965769 magnetization 0.2078958
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.2890 1.8484 1.8484 1.1047 1.1047 0.4117 0.4117 0.7465 0.7465 0.6293
free energy = -0.112408852998E+03 energy without entropy= -0.112410528139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5203714E-04 (-0.8310466E-06)
number of electron 53.9999979 magnetization 1.8955445
augmentation part 2.3966634 magnetization 0.2083165
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
2.3588 1.8339 1.8339 1.2785 0.4117 0.4117 1.1043 0.8888 0.8888 0.6446
0.6446
free energy = -0.112408905035E+03 energy without entropy= -0.112410508186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3399331E-04 (-0.1741776E-06)
number of electron 53.9999979 magnetization 1.8956298
augmentation part 2.3966746 magnetization 0.2086303
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
2.4628 1.8389 1.8389 1.2968 1.2319 1.2319 0.4117 0.4117 0.8002 0.8002
0.6652 0.6222
free energy = -0.112408939028E+03 energy without entropy= -0.112410504493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3159218E-04 (-0.1146990E-06)
number of electron 53.9999979 magnetization 1.8957022
augmentation part 2.3966371 magnetization 0.2085793
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
2.5466 1.8328 1.8328 1.5359 1.3022 1.3022 0.4117 0.4117 0.8474 0.8474
0.7090 0.6680 0.6267
free energy = -0.112408970620E+03 energy without entropy= -0.112410570582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2379718E-04 (-0.6100178E-07)
number of electron 53.9999979 magnetization 1.8957776
augmentation part 2.3966197 magnetization 0.2084684
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
2.5887 1.8452 1.8452 1.7247 1.1732 1.1732 0.9621 0.9621 0.4117 0.4117
0.7429 0.7429 0.6579 0.6217
free energy = -0.112408994418E+03 energy without entropy= -0.112410621863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2230211E-04 (-0.4603819E-07)
number of electron 53.9999979 magnetization 1.8959142
augmentation part 2.3966292 magnetization 0.2086554
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
2.7454 1.8424 1.8424 2.0681 1.4942 1.4942 0.4117 0.4117 0.9582 0.9582
0.9745 0.7782 0.6202 0.6718 0.6718
free energy = -0.112409016720E+03 energy without entropy= -0.112410628074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3351180E-04 (-0.9549604E-07)
number of electron 53.9999979 magnetization 1.8959839
augmentation part 2.3966393 magnetization 0.2088143
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
3.5171 2.4534 1.8408 1.8408 1.4744 1.4744 0.4117 0.4117 0.9730 0.9730
0.8873 0.8873 0.7722 0.6920 0.6230 0.6414
free energy = -0.112409050231E+03 energy without entropy= -0.112410637833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1321066E-04 (-0.3800216E-07)
number of electron 53.9999979 magnetization 1.8960562
augmentation part 2.3966299 magnetization 0.2088343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
4.2715 2.5087 1.8457 1.8457 1.3903 1.3903 1.2166 1.2166 0.4117 0.4117
0.9240 0.9240 0.7642 0.7642 0.6907 0.6273 0.6273
free energy = -0.112409063442E+03 energy without entropy= -0.112410658255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1167868E-04 (-0.3199098E-07)
number of electron 53.9999979 magnetization 1.8961074
augmentation part 2.3966234 magnetization 0.2089130
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
5.3406 2.5460 1.8464 1.8464 1.6690 0.4117 0.4117 1.1542 1.1542 0.9825
0.9825 1.1286 1.1286 0.7911 0.7911 0.6251 0.6623 0.6421
free energy = -0.112409075121E+03 energy without entropy= -0.112410667135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7629479E-05 (-0.1850378E-07)
number of electron 53.9999979 magnetization 1.8961074
augmentation part 2.3966234 magnetization 0.2089130
free energy = -0.112409082750E+03 energy without entropy= -0.112410670706E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7071 2 -59.1695 3 -59.4334 4 -59.5552 5 -59.0196
6 -59.5931 7 -42.4393 8 -42.5289 9 -42.3832 10 -41.7419
11 -41.8757 12 -41.8328 13 -42.4717 14 -42.4663 15 -42.4555
16 -41.8305 17 -41.8711 18 -41.9303 19 -80.3152 20 -79.7419
21 -80.3589
E-fermi : -5.6794 XC(G=0): -0.2778 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3372 1.00000
2 -24.8119 1.00000
3 -23.1922 1.00000
4 -19.2877 1.00000
5 -17.2155 1.00000
6 -16.8901 1.00000
7 -16.6533 1.00000
8 -14.5399 1.00000
9 -12.8147 1.00000
10 -11.8530 1.00000
11 -11.6044 1.00000
12 -10.9531 1.00000
13 -10.8224 1.00000
14 -10.6185 1.00000
15 -10.5416 1.00000
16 -10.5299 1.00000
17 -10.4818 1.00000
18 -10.1657 1.00000
19 -9.2877 1.00000
20 -8.3626 1.00000
21 -7.9983 1.00000
22 -7.6553 1.00000
23 -7.3220 1.00000
24 -7.0129 1.00000
25 -6.8344 1.00000
26 -6.7383 1.00000
27 -6.2247 1.00040
28 -5.8128 0.94775
29 -1.9781 -0.00000
30 -0.6062 -0.00000
31 -0.4637 -0.00000
32 -0.1640 0.00000
33 -0.0982 0.00000
34 0.0996 0.00000
35 0.1513 0.00000
36 0.2141 0.00000
37 0.2774 0.00000
38 0.2950 0.00000
39 0.3035 0.00000
40 0.3471 0.00000
41 0.3751 0.00000
42 0.4135 0.00000
43 0.4745 0.00000
44 0.5165 0.00000
45 0.5441 0.00000
46 0.5470 0.00000
47 0.5688 0.00000
48 0.6236 0.00000
49 0.6537 0.00000
50 0.6885 0.00000
51 0.7173 0.00000
52 0.7566 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3099 1.00000
2 -24.8009 1.00000
3 -22.1825 1.00000
4 -19.1290 1.00000
5 -16.8757 1.00000
6 -16.6492 1.00000
7 -16.2811 1.00000
8 -14.4205 1.00000
9 -12.7664 1.00000
10 -11.8007 1.00000
11 -11.5544 1.00000
12 -10.9307 1.00000
13 -10.8067 1.00000
14 -10.5940 1.00000
15 -10.4773 1.00000
16 -10.3076 1.00000
17 -10.2959 1.00000
18 -10.0841 1.00000
19 -8.9236 1.00000
20 -7.9423 1.00000
21 -7.7099 1.00000
22 -7.3419 1.00000
23 -7.1490 1.00000
24 -6.8194 1.00000
25 -6.6799 1.00000
26 -6.0711 1.00913
27 -5.5409 0.04272
28 -3.2070 -0.00000
29 -1.7293 -0.00000
30 -0.4891 -0.00000
31 -0.3365 0.00000
32 -0.1423 0.00000
33 -0.0733 0.00000
34 0.1031 0.00000
35 0.1458 0.00000
36 0.2169 0.00000
37 0.2834 0.00000
38 0.3169 0.00000
39 0.3246 0.00000
40 0.3600 0.00000
41 0.3826 0.00000
42 0.4579 0.00000
43 0.4750 0.00000
44 0.5291 0.00000
45 0.5483 0.00000
46 0.5681 0.00000
47 0.5713 0.00000
48 0.6147 0.00000
49 0.6406 0.00000
50 0.6580 0.00000
51 0.7236 0.00000
52 0.7452 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.634 27.400 0.000 -0.000 -0.012 0.001 -0.000 -0.023
27.400 38.243 0.001 -0.000 -0.017 0.001 -0.001 -0.032
0.000 0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 -0.000 0.000 4.356 0.001 0.001 8.126 0.002
-0.012 -0.017 0.000 0.001 4.355 0.000 0.002 8.124
0.001 0.001 8.124 0.001 0.000 15.165 0.001 0.000
-0.000 -0.001 0.001 8.126 0.002 0.001 15.169 0.003
-0.023 -0.032 0.000 0.002 8.124 0.000 0.003 15.165
pseudopotential strength for first ion, spin component: 2
19.637 27.405 -0.000 0.001 -0.011 -0.000 0.002 -0.021
27.405 38.249 -0.000 0.002 -0.016 -0.000 0.003 -0.029
-0.000 -0.000 4.356 0.001 0.000 8.127 0.002 0.000
0.001 0.002 0.001 4.356 0.001 0.002 8.127 0.002
-0.011 -0.016 0.000 0.001 4.357 0.000 0.002 8.128
-0.000 -0.000 8.127 0.002 0.000 15.170 0.003 0.000
0.002 0.003 0.002 8.127 0.002 0.003 15.171 0.004
-0.021 -0.029 0.000 0.002 8.128 0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.782 -6.111 -0.525 0.949 -0.012 0.230 -0.420 -0.001
-6.111 3.367 0.357 -0.655 0.092 -0.149 0.277 -0.022
-0.525 0.357 5.410 0.662 -0.085 -1.717 -0.304 0.044
0.949 -0.655 0.662 4.763 0.444 -0.304 -1.449 -0.194
-0.012 0.092 -0.085 0.444 6.235 0.044 -0.195 -2.032
0.230 -0.149 -1.717 -0.304 0.044 0.570 0.126 -0.021
-0.420 0.277 -0.304 -1.449 -0.195 0.126 0.463 0.084
-0.001 -0.022 0.044 -0.194 -2.032 -0.021 0.084 0.693
total augmentation occupancy for first ion, spin component: 2
0.023 -0.019 0.008 -0.013 0.025 -0.003 0.004 -0.014
-0.019 0.011 -0.003 -0.001 -0.031 0.001 -0.001 0.012
0.008 -0.003 -0.006 -0.008 -0.002 -0.001 0.004 -0.001
-0.013 -0.001 -0.008 0.017 0.009 0.004 -0.009 -0.003
0.025 -0.031 -0.002 0.009 0.009 -0.001 -0.003 -0.014
-0.003 0.001 -0.001 0.004 -0.001 0.001 -0.002 0.001
0.004 -0.001 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.003 -0.014 0.001 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 913.55717 1868.09436 893.71810 103.95986 -235.40033 -169.64919
Hartree 1582.29980 2408.14258 1603.38761 92.21537 -195.41268 -147.77774
E(xc) -214.78658 -214.11308 -214.14224 -0.08189 0.08848 -0.04172
Local -3070.61040 -4839.97661 -3057.68508 -198.27038 421.90119 317.13603
n-local -86.60903 -89.04538 -90.88865 -0.06457 -4.24273 0.32088
augment 14.50643 14.42100 14.21708 -0.06358 1.51830 0.18380
Kinetic 857.00259 848.16656 846.50512 2.36728 11.77458 0.27180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6958751 -3.3664225 -3.9439113 0.0620847 0.2268177 0.4438627
in kB -0.4934539 -0.4494672 -0.5265704 0.0082892 0.0302835 0.0592622
external PRESSURE = -0.4898305 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.388E+02 -.141E+01 0.283E+02 0.431E+02 0.824E+00 -.276E+02 -.422E+01 0.642E+00 -.876E+00 -.568E-04 -.819E-04 -.688E-04
-.530E+02 0.312E+02 0.139E+03 0.509E+02 -.336E+02 -.138E+03 0.216E+01 0.248E+01 -.999E+00 -.228E-04 -.558E-05 -.268E-04
-.105E+03 -.164E+03 0.639E+02 0.106E+03 0.165E+03 -.639E+02 -.537E+00 -.776E+00 0.507E-02 -.311E-04 0.226E-04 -.383E-04
0.764E+02 0.192E+03 -.874E+02 -.782E+02 -.197E+03 0.914E+02 0.172E+01 0.499E+01 -.404E+01 -.189E-04 0.134E-03 -.141E-03
0.179E+02 0.243E+01 0.829E+00 -.181E+02 -.252E+01 -.798E+00 0.119E+00 0.174E+00 -.814E-02 -.164E-04 -.571E-04 0.573E-05
0.177E+03 -.135E+03 0.297E+02 -.182E+03 0.138E+03 -.323E+02 0.485E+01 -.335E+01 0.259E+01 -.620E-04 0.705E-04 0.900E-05
-.212E+02 0.292E+02 0.739E+02 0.220E+02 -.320E+02 -.784E+02 -.812E+00 0.293E+01 0.467E+01 -.179E-04 0.794E-05 0.146E-05
-.367E+02 -.494E+02 0.489E+02 0.389E+02 0.523E+02 -.527E+02 -.234E+01 -.323E+01 0.390E+01 -.103E-04 0.935E-05 -.369E-05
-.208E+02 -.564E+02 -.409E+02 0.205E+02 0.590E+02 0.461E+02 0.317E+00 -.237E+01 -.527E+01 -.153E-04 0.158E-04 -.800E-05
-.355E+02 0.740E+02 -.149E+02 0.394E+02 -.780E+02 0.154E+02 -.396E+01 0.396E+01 -.492E+00 -.142E-04 0.200E-04 -.924E-05
0.253E+02 0.104E+02 -.738E+02 -.262E+02 -.827E+01 0.788E+02 0.930E+00 -.211E+01 -.505E+01 -.176E-04 0.850E-05 -.134E-05
0.654E+02 0.515E+02 0.114E+02 -.702E+02 -.539E+02 -.132E+02 0.484E+01 0.232E+01 0.175E+01 -.165E-04 0.193E-04 -.935E-05
-.347E+02 0.300E+02 -.162E+01 0.393E+02 -.334E+02 0.184E+01 -.465E+01 0.344E+01 -.231E+00 -.531E-05 -.105E-04 0.547E-05
0.240E+02 -.111E+02 0.444E+02 -.264E+02 0.124E+02 -.494E+02 0.239E+01 -.130E+01 0.510E+01 -.802E-05 -.187E-04 0.822E-05
0.213E+02 -.207E+02 -.416E+02 -.233E+02 0.230E+02 0.464E+02 0.204E+01 -.240E+01 -.483E+01 -.376E-05 -.188E-04 -.385E-05
0.812E+02 0.120E+02 0.564E+01 -.858E+02 -.150E+02 -.596E+01 0.481E+01 0.275E+01 0.376E+00 -.472E-04 -.666E-05 -.180E-05
0.337E+02 -.708E+02 -.348E+02 -.347E+02 0.755E+02 0.379E+02 0.104E+01 -.466E+01 -.307E+01 -.243E-04 0.601E-04 0.331E-04
0.159E+02 -.436E+02 0.632E+02 -.145E+02 0.453E+02 -.684E+02 -.142E+01 -.170E+01 0.515E+01 -.768E-05 0.256E-04 -.369E-04
0.630E+02 0.138E+03 0.200E+03 -.682E+02 -.140E+03 -.236E+03 0.511E+01 0.133E+01 0.354E+02 -.124E-03 0.304E-04 -.184E-03
-.274E+03 0.665E+02 -.178E+03 0.303E+03 -.717E+02 0.195E+03 -.295E+02 0.518E+01 -.169E+02 -.102E-03 -.441E-04 -.390E-04
0.445E+02 -.920E+02 -.220E+03 -.351E+02 0.933E+02 0.254E+03 -.934E+01 -.126E+01 -.337E+02 0.387E-04 0.483E-04 0.520E-04
-----------------------------------------------------------------------------------------------
0.265E+02 -.702E+01 0.166E+02 0.568E-13 0.142E-13 0.000E+00 -.265E+02 0.703E+01 -.166E+02 -.583E-03 0.229E-03 -.457E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04976 10.02094 10.55966 0.090240 0.055852 -0.136183
6.88694 10.83559 9.07192 0.011762 0.140317 0.057305
7.32996 12.10258 9.22644 0.117188 -0.092568 0.062506
4.83410 7.69610 11.01196 -0.059491 -0.004457 -0.030579
24.48394 9.99054 9.67118 0.016923 0.084027 0.023135
3.97432 11.77518 10.73152 -0.114186 0.144744 -0.040062
7.04718 10.26574 8.14275 -0.043936 0.135135 0.153308
7.79067 12.73362 8.44735 -0.152476 -0.339462 0.026498
7.26337 12.56075 10.21776 -0.040426 0.156283 -0.037588
5.60989 6.91827 11.10667 -0.058434 0.015406 -0.039104
4.65767 8.13407 12.01123 0.009099 0.019922 -0.052526
3.89129 7.24382 10.66880 0.066641 -0.035868 -0.030250
25.35853 9.34298 9.71453 -0.053748 0.011203 -0.001530
24.03403 10.23574 8.70974 0.014379 -0.034547 0.054580
24.09750 10.44525 10.58408 0.022765 -0.061328 -0.080415
3.02568 11.21524 10.65937 0.141378 -0.215340 0.055934
3.77641 12.67527 11.32774 0.039163 0.070775 0.102706
4.26211 12.09932 9.72025 -0.013397 0.030769 -0.118104
5.23798 8.68237 10.04668 -0.110703 -0.118607 0.064320
7.39255 9.74072 11.43134 0.083984 0.036218 0.025947
5.02394 11.04503 11.35999 0.033275 0.001525 -0.059899
-----------------------------------------------------------------------------------
total drift: -0.001985 0.006091 -0.008145
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4090827503 eV
energy without entropy= -112.4106707060 energy(sigma->0) = -112.40961207
d Force = 0.1641812E-01[ 0.854E-02, 0.243E-01] d Energy = 0.1644560E-01-0.275E-04
d Force = 0.5563538E+01[ 0.573E+01, 0.540E+01] d Ewald = 0.5563660E+01-0.122E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016446 1 .order -0.016418 -0.024295 -0.008541
(g-gl).g = 0.683E-01 g.g = 0.694E-01 gl.gl = 0.778E-01
g(Force) = 0.694E-01 g(Stress)= 0.000E+00 ortho =-0.109E-02
gamma = 0.87724
trial = 0.35472
opt step = 0.54703 (harmonic = 0.54703) maximal distance =0.03040634
next E = -112.411370 (d E = -0.01873)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1140644E-02 (-0.1880535E+00)
number of electron 53.9999965 magnetization 1.8976392
augmentation part 2.3948617 magnetization 0.1897858
free energy = -0.112407934476E+03 energy without entropy= -0.112412223395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8230197E-03 (-0.3850357E-02)
number of electron 53.9999965 magnetization 1.8967007
augmentation part 2.3978737 magnetization 0.2297431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5337
0.5337
free energy = -0.112408757496E+03 energy without entropy= -0.112405580102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1803869E-02 (-0.2321598E-03)
number of electron 53.9999965 magnetization 1.8970361
augmentation part 2.3950901 magnetization 0.2012532
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6752
0.8847 0.4658
free energy = -0.112410561365E+03 energy without entropy= -0.112412706460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.2161170E-03 (-0.5907513E-04)
number of electron 53.9999965 magnetization 1.8983857
augmentation part 2.3944563 magnetization 0.1939667
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9853
0.6580 0.6580 1.6400
free energy = -0.112410777482E+03 energy without entropy= -0.112413962396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2384527E-03 (-0.1054988E-03)
number of electron 53.9999965 magnetization 1.8975086
augmentation part 2.3985111 magnetization 0.2514315
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9451
2.1669 0.7473 0.4331 0.4331
free energy = -0.112411015935E+03 energy without entropy= -0.112404957093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3659438E-03 (-0.5683299E-04)
number of electron 53.9999965 magnetization 1.8976632
augmentation part 2.3953333 magnetization 0.2065850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
2.2003 0.8431 0.7016 0.4243 0.4243
free energy = -0.112410649991E+03 energy without entropy= -0.112411801343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4794711E-03 (-0.1023197E-04)
number of electron 53.9999965 magnetization 1.8978174
augmentation part 2.3950474 magnetization 0.2044078
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
2.1457 0.9041 0.9041 0.6485 0.4225 0.4225
free energy = -0.112411129462E+03 energy without entropy= -0.112412548257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6574826E-04 (-0.3616136E-05)
number of electron 53.9999965 magnetization 1.8978413
augmentation part 2.3953066 magnetization 0.2076987
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9260
2.1817 1.0352 1.0352 0.7285 0.6572 0.4221 0.4221
free energy = -0.112411195211E+03 energy without entropy= -0.112412042421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1286049E-04 (-0.5737816E-06)
number of electron 53.9999965 magnetization 1.8979265
augmentation part 2.3953143 magnetization 0.2076236
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
2.2228 1.6445 1.6445 0.4217 0.4217 0.7557 0.7557 0.6630
free energy = -0.112411208071E+03 energy without entropy= -0.112412100555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2999227E-04 (-0.6059518E-06)
number of electron 53.9999965 magnetization 1.8980884
augmentation part 2.3952975 magnetization 0.2077353
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
2.2508 1.9131 1.9131 0.4218 0.4218 0.8469 0.8469 0.6948 0.6314
free energy = -0.112411238063E+03 energy without entropy= -0.112412133293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 11) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4186654E-04 (-0.6207423E-06)
number of electron 53.9999965 magnetization 1.8981599
augmentation part 2.3953110 magnetization 0.2078970
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.3130 1.7866 1.7866 1.1178 1.1178 0.4218 0.4218 0.7431 0.7431 0.6268
free energy = -0.112411279930E+03 energy without entropy= -0.112412133254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1462721E-04 (-0.2050411E-06)
number of electron 53.9999965 magnetization 1.8982169
augmentation part 2.3953460 magnetization 0.2080081
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
2.3759 1.7770 1.7770 1.3643 0.4218 0.4218 1.0681 0.8640 0.8640 0.6413
0.6413
free energy = -0.112411294557E+03 energy without entropy= -0.112412135285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1120632E-04 (-0.5203511E-07)
number of electron 53.9999965 magnetization 1.8982950
augmentation part 2.3953539 magnetization 0.2081972
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
2.4560 1.8150 1.8150 1.4117 1.1509 1.1509 0.4218 0.4218 0.7978 0.7978
0.6649 0.6230
free energy = -0.112411305763E+03 energy without entropy= -0.112412128876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1394895E-04 (-0.3321568E-07)
number of electron 53.9999965 magnetization 1.8983675
augmentation part 2.3953386 magnetization 0.2082822
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
2.5463 1.7947 1.7947 1.5743 1.3012 1.3012 0.4218 0.4218 0.8481 0.8481
0.6942 0.6750 0.6263
free energy = -0.112411319712E+03 energy without entropy= -0.112412147134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1099175E-04 (-0.1896407E-07)
number of electron 53.9999965 magnetization 1.8984313
augmentation part 2.3953287 magnetization 0.2082587
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.5933 1.8066 1.8066 1.7140 1.1923 1.1923 0.9490 0.9490 0.4218 0.4218
0.7327 0.7327 0.6541 0.6221
free energy = -0.112411330704E+03 energy without entropy= -0.112412171817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8535915E-05 (-0.1113025E-07)
number of electron 53.9999965 magnetization 1.8984313
augmentation part 2.3953287 magnetization 0.2082587
free energy = -0.112411339240E+03 energy without entropy= -0.112412173864E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7173 2 -59.1794 3 -59.4413 4 -59.5557 5 -59.0044
6 -59.6134 7 -42.4927 8 -42.5410 9 -42.4210 10 -41.7181
11 -41.8853 12 -41.8567 13 -42.4784 14 -42.4614 15 -42.4267
16 -41.8450 17 -41.8773 18 -41.9231 19 -80.3038 20 -79.7317
21 -80.3839
E-fermi : -5.6663 XC(G=0): -0.2741 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3337 1.00000
2 -24.8056 1.00000
3 -23.1784 1.00000
4 -19.2864 1.00000
5 -17.2055 1.00000
6 -16.8941 1.00000
7 -16.6532 1.00000
8 -14.5678 1.00000
9 -12.8180 1.00000
10 -11.8496 1.00000
11 -11.6090 1.00000
12 -10.9584 1.00000
13 -10.8192 1.00000
14 -10.6278 1.00000
15 -10.5438 1.00000
16 -10.5094 1.00000
17 -10.4776 1.00000
18 -10.1736 1.00000
19 -9.2980 1.00000
20 -8.3527 1.00000
21 -8.0096 1.00000
22 -7.6654 1.00000
23 -7.3229 1.00000
24 -7.0048 1.00000
25 -6.8397 1.00000
26 -6.7360 1.00000
27 -6.2293 1.00025
28 -5.8004 0.94925
29 -2.0010 -0.00000
30 -0.5979 -0.00000
31 -0.4656 -0.00000
32 -0.1629 0.00000
33 -0.0971 0.00000
34 0.1082 0.00000
35 0.1622 0.00000
36 0.2211 0.00000
37 0.2863 0.00000
38 0.3026 0.00000
39 0.3124 0.00000
40 0.3663 0.00000
41 0.3909 0.00000
42 0.4229 0.00000
43 0.4858 0.00000
44 0.5301 0.00000
45 0.5501 0.00000
46 0.5614 0.00000
47 0.5922 0.00000
48 0.6431 0.00000
49 0.6736 0.00000
50 0.7019 0.00000
51 0.7298 0.00000
52 0.7617 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3070 1.00000
2 -24.7942 1.00000
3 -22.1731 1.00000
4 -19.1264 1.00000
5 -16.8798 1.00000
6 -16.6489 1.00000
7 -16.2700 1.00000
8 -14.4467 1.00000
9 -12.7691 1.00000
10 -11.7946 1.00000
11 -11.5602 1.00000
12 -10.9358 1.00000
13 -10.8035 1.00000
14 -10.6028 1.00000
15 -10.4731 1.00000
16 -10.3095 1.00000
17 -10.2753 1.00000
18 -10.0956 1.00000
19 -8.9330 1.00000
20 -7.9521 1.00000
21 -7.7194 1.00000
22 -7.3366 1.00000
23 -7.1498 1.00000
24 -6.8279 1.00000
25 -6.6839 1.00000
26 -6.0730 1.00715
27 -5.5281 0.04334
28 -3.1933 -0.00000
29 -1.7493 -0.00000
30 -0.4949 -0.00000
31 -0.3315 0.00000
32 -0.1477 0.00000
33 -0.0805 0.00000
34 0.1004 0.00000
35 0.1406 0.00000
36 0.2095 0.00000
37 0.2729 0.00000
38 0.3106 0.00000
39 0.3202 0.00000
40 0.3536 0.00000
41 0.3728 0.00000
42 0.4511 0.00000
43 0.4716 0.00000
44 0.5205 0.00000
45 0.5423 0.00000
46 0.5524 0.00000
47 0.5615 0.00000
48 0.6116 0.00000
49 0.6390 0.00000
50 0.6504 0.00000
51 0.7204 0.00000
52 0.7328 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.634 27.401 0.001 -0.000 -0.013 0.001 -0.000 -0.024
27.401 38.244 0.001 -0.000 -0.018 0.002 -0.001 -0.033
0.001 0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 -0.000 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.018 0.000 0.001 4.354 0.000 0.002 8.123
0.001 0.002 8.124 0.001 0.000 15.165 0.001 0.000
-0.000 -0.001 0.001 8.126 0.002 0.001 15.169 0.003
-0.024 -0.033 0.000 0.002 8.123 0.000 0.003 15.165
pseudopotential strength for first ion, spin component: 2
19.638 27.405 0.000 0.001 -0.011 0.001 0.002 -0.022
27.405 38.251 0.000 0.002 -0.016 0.001 0.003 -0.030
0.000 0.000 4.356 0.001 -0.000 8.126 0.001 -0.000
0.001 0.002 0.001 4.356 0.001 0.001 8.127 0.002
-0.011 -0.016 -0.000 0.001 4.357 -0.000 0.002 8.128
0.001 0.001 8.126 0.001 -0.000 15.170 0.003 -0.000
0.002 0.003 0.001 8.127 0.002 0.003 15.171 0.004
-0.022 -0.030 -0.000 0.002 8.128 -0.000 0.004 15.172
total augmentation occupancy for first ion, spin component: 1
11.737 -6.084 -0.486 0.964 -0.012 0.215 -0.426 -0.001
-6.084 3.352 0.331 -0.662 0.092 -0.140 0.280 -0.022
-0.486 0.331 5.385 0.668 -0.121 -1.708 -0.306 0.058
0.964 -0.662 0.668 4.750 0.439 -0.306 -1.445 -0.192
-0.012 0.092 -0.121 0.439 6.218 0.058 -0.193 -2.025
0.215 -0.140 -1.708 -0.306 0.058 0.567 0.126 -0.027
-0.426 0.280 -0.306 -1.445 -0.193 0.126 0.462 0.083
-0.001 -0.022 0.058 -0.192 -2.025 -0.027 0.083 0.690
total augmentation occupancy for first ion, spin component: 2
0.023 -0.019 0.008 -0.014 0.025 -0.003 0.004 -0.014
-0.019 0.012 -0.003 -0.001 -0.031 0.001 -0.001 0.012
0.008 -0.003 -0.005 -0.008 -0.002 -0.001 0.004 -0.001
-0.014 -0.001 -0.008 0.018 0.009 0.004 -0.010 -0.003
0.025 -0.031 -0.002 0.009 0.009 -0.001 -0.003 -0.014
-0.003 0.001 -0.001 0.004 -0.001 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.003 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 912.62987 1866.15737 893.43119 101.43529 -233.66169 -167.86481
Hartree 1581.73566 2406.46084 1602.41157 91.52355 -194.40320 -146.64205
E(xc) -214.76548 -214.08167 -214.11439 -0.08407 0.08509 -0.03623
Local -3069.14211 -4836.56090 -3056.18975 -195.35974 419.38239 314.33343
n-local -86.56608 -89.11780 -90.88298 -0.15101 -4.17591 0.30901
augment 14.49679 14.43251 14.20294 -0.04953 1.49681 0.18030
Kinetic 856.86416 848.13149 846.27209 2.68135 11.57868 0.14007
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8030354 -3.6340080 -3.9251930 -0.0041497 0.3021776 0.4197167
in kB -0.5077614 -0.4851938 -0.5240713 -0.0005541 0.0403452 0.0560384
external PRESSURE = -0.5056755 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.385E+02 -.127E+01 0.281E+02 0.429E+02 0.651E+00 -.273E+02 -.423E+01 0.579E+00 -.978E+00 -.652E-03 0.524E-03 -.852E-04
-.548E+02 0.315E+02 0.138E+03 0.527E+02 -.337E+02 -.137E+03 0.207E+01 0.256E+01 -.923E+00 -.426E-03 0.476E-03 -.985E-04
-.105E+03 -.164E+03 0.639E+02 0.105E+03 0.164E+03 -.639E+02 -.533E+00 -.842E+00 -.587E-01 -.499E-03 0.334E-03 -.794E-04
0.765E+02 0.191E+03 -.874E+02 -.782E+02 -.196E+03 0.914E+02 0.178E+01 0.497E+01 -.403E+01 -.431E-03 0.443E-03 -.145E-04
0.176E+02 0.171E+01 0.828E+00 -.177E+02 -.174E+01 -.763E+00 0.457E-01 0.159E+00 0.385E-01 -.231E-03 -.362E-03 0.677E-04
0.177E+03 -.134E+03 0.298E+02 -.182E+03 0.137E+03 -.325E+02 0.488E+01 -.330E+01 0.259E+01 -.333E-03 0.387E-03 0.160E-03
-.213E+02 0.295E+02 0.740E+02 0.221E+02 -.324E+02 -.787E+02 -.812E+00 0.298E+01 0.474E+01 -.580E-04 0.103E-03 -.228E-04
-.360E+02 -.494E+02 0.495E+02 0.381E+02 0.523E+02 -.534E+02 -.227E+01 -.322E+01 0.397E+01 -.117E-03 0.656E-04 -.287E-04
-.210E+02 -.565E+02 -.409E+02 0.207E+02 0.591E+02 0.462E+02 0.283E+00 -.242E+01 -.530E+01 -.132E-03 0.910E-04 -.879E-05
-.356E+02 0.738E+02 -.147E+02 0.395E+02 -.777E+02 0.151E+02 -.396E+01 0.390E+01 -.464E+00 -.121E-03 0.646E-04 -.300E-04
0.252E+02 0.104E+02 -.738E+02 -.261E+02 -.829E+01 0.788E+02 0.907E+00 -.211E+01 -.506E+01 -.150E-03 0.125E-03 0.685E-05
0.653E+02 0.518E+02 0.116E+02 -.702E+02 -.542E+02 -.134E+02 0.485E+01 0.235E+01 0.177E+01 -.746E-04 0.815E-04 0.381E-04
-.346E+02 0.303E+02 -.169E+01 0.393E+02 -.338E+02 0.193E+01 -.465E+01 0.349E+01 -.242E+00 -.588E-04 -.655E-04 0.209E-04
0.242E+02 -.109E+02 0.444E+02 -.267E+02 0.122E+02 -.494E+02 0.242E+01 -.128E+01 0.510E+01 -.467E-04 -.925E-04 0.419E-04
0.215E+02 -.205E+02 -.416E+02 -.235E+02 0.227E+02 0.462E+02 0.206E+01 -.237E+01 -.480E+01 -.370E-04 -.995E-04 -.174E-04
0.811E+02 0.122E+02 0.535E+01 -.857E+02 -.151E+02 -.566E+01 0.480E+01 0.276E+01 0.351E+00 -.891E-05 0.108E-03 0.777E-04
0.339E+02 -.706E+02 -.347E+02 -.349E+02 0.753E+02 0.378E+02 0.107E+01 -.465E+01 -.306E+01 -.613E-04 0.300E-04 0.586E-05
0.160E+02 -.435E+02 0.630E+02 -.147E+02 0.452E+02 -.682E+02 -.139E+01 -.171E+01 0.512E+01 -.657E-04 0.103E-03 0.503E-04
0.641E+02 0.137E+03 0.201E+03 -.693E+02 -.139E+03 -.236E+03 0.516E+01 0.131E+01 0.355E+02 -.519E-03 0.645E-03 0.138E-03
-.273E+03 0.674E+02 -.179E+03 0.302E+03 -.728E+02 0.195E+03 -.295E+02 0.537E+01 -.169E+02 -.628E-03 0.923E-03 -.366E-03
0.434E+02 -.935E+02 -.219E+03 -.340E+02 0.951E+02 0.253E+03 -.950E+01 -.159E+01 -.337E+02 -.952E-03 0.695E-03 0.198E-03
-----------------------------------------------------------------------------------------------
0.265E+02 -.694E+01 0.164E+02 0.121E-12 0.142E-13 0.853E-13 -.265E+02 0.694E+01 -.164E+02 -.560E-02 0.458E-02 0.540E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.04870 10.02142 10.56357 0.149231 -0.042575 -0.185852
6.89763 10.83065 9.07632 -0.025678 0.352952 0.247252
7.33255 12.10362 9.22594 0.077977 -0.265851 -0.042822
4.83071 7.69667 11.01030 0.098924 -0.012444 -0.057946
24.48770 9.99350 9.66971 -0.068244 0.131964 0.103833
3.97286 11.77550 10.73304 -0.098831 0.188046 -0.076921
7.05475 10.26203 8.15227 -0.017855 0.050972 0.012443
7.77827 12.73220 8.43745 -0.118835 -0.318298 0.022070
7.27236 12.56617 10.21269 -0.060253 0.177608 0.038866
5.61334 6.92172 11.10108 -0.122006 0.056378 -0.027905
4.65797 8.13466 12.01016 -0.007640 0.010840 -0.057222
3.89239 7.24111 10.66586 0.008422 -0.053137 -0.031446
25.35692 9.34215 9.71465 0.002788 -0.022991 -0.003365
24.03319 10.23440 8.71018 0.012980 -0.027350 0.030545
24.09626 10.44425 10.58476 0.051706 -0.083070 -0.133705
3.02519 11.21313 10.66540 0.158963 -0.227912 0.042373
3.76980 12.67557 11.32894 0.063859 0.053675 0.096673
4.25727 12.10288 9.71885 -0.032088 -0.008135 -0.039129
5.23233 8.68435 10.04271 -0.095698 -0.043892 0.121237
7.38961 9.73262 11.43629 0.049212 0.049414 0.010796
5.02801 11.05051 11.36082 -0.026935 0.033809 -0.069776
-----------------------------------------------------------------------------------
total drift: -0.003609 0.005927 -0.011065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4113392400 eV
energy without entropy= -112.4121738638 energy(sigma->0) = -112.41161745
d Force = 0.2281466E-02[-0.672E-04, 0.463E-02] d Energy = 0.2256490E-02 0.250E-04
d Force = 0.3151059E+01[ 0.320E+01, 0.310E+01] d Ewald = 0.3151085E+01-0.260E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6600228E-02 (-0.2209738E+00)
number of electron 53.9999966 magnetization 1.8995903
augmentation part 2.3950279 magnetization 0.1961778
free energy = -0.112417930932E+03 energy without entropy= -0.112421221847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1303611E-02 (-0.4556528E-02)
number of electron 53.9999966 magnetization 1.8984566
augmentation part 2.3977511 magnetization 0.2342451
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5297
0.5297
free energy = -0.112419234543E+03 energy without entropy= -0.112415339999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1531210E-02 (-0.2551234E-03)
number of electron 53.9999966 magnetization 1.8987050
augmentation part 2.3951972 magnetization 0.2024894
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
0.9421 0.4661
free energy = -0.112420765753E+03 energy without entropy= -0.112422556217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2764148E-03 (-0.9946137E-04)
number of electron 53.9999966 magnetization 1.9001911
augmentation part 2.3944103 magnetization 0.1895662
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
0.6700 0.6700 1.5107
free energy = -0.112421042168E+03 energy without entropy= -0.112424701377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2215622E-03 (-0.1134872E-03)
number of electron 53.9999967 magnetization 1.8992506
augmentation part 2.3990323 magnetization 0.2585885
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
2.0622 0.7557 0.4141 0.4141
free energy = -0.112421263730E+03 energy without entropy= -0.112413907751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.4313358E-03 (-0.6538016E-04)
number of electron 53.9999966 magnetization 1.8992766
augmentation part 2.3955789 magnetization 0.2106419
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
2.0985 0.9130 0.7273 0.4198 0.4198
free energy = -0.112420832395E+03 energy without entropy= -0.112420989834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5711397E-03 (-0.9364087E-05)
number of electron 53.9999966 magnetization 1.8993348
augmentation part 2.3951817 magnetization 0.2064418
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
2.2054 1.0814 1.0814 0.6434 0.4162 0.4162
free energy = -0.112421403534E+03 energy without entropy= -0.112422244044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9527424E-04 (-0.2064388E-05)
number of electron 53.9999966 magnetization 1.8993811
augmentation part 2.3954065 magnetization 0.2084148
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
2.3756 1.2023 1.2023 0.4155 0.4155 0.7006 0.6682
free energy = -0.112421498808E+03 energy without entropy= -0.112422054435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 9) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4569550E-04 (-0.6874767E-06)
number of electron 53.9999966 magnetization 1.8994018
augmentation part 2.3954685 magnetization 0.2092424
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9749
2.3737 1.2373 1.2373 0.4164 0.4164 0.7474 0.7474 0.6230
free energy = -0.112421544504E+03 energy without entropy= -0.112421994522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2397714E-04 (-0.2804758E-06)
number of electron 53.9999966 magnetization 1.8994101
augmentation part 2.3954354 magnetization 0.2089538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9635
2.3752 1.1239 1.1239 0.9575 0.9575 0.4163 0.4163 0.6503 0.6503
free energy = -0.112421568481E+03 energy without entropy= -0.112422063727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7156239E-05 (-0.4886798E-07)
number of electron 53.9999966 magnetization 1.8994101
augmentation part 2.3954354 magnetization 0.2089538
free energy = -0.112421575637E+03 energy without entropy= -0.112422103792E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7307 2 -59.1739 3 -59.4294 4 -59.5492 5 -58.9945
6 -59.6214 7 -42.4858 8 -42.5677 9 -42.4007 10 -41.7208
11 -41.8775 12 -41.8574 13 -42.4644 14 -42.4617 15 -42.4582
16 -41.8526 17 -41.8909 18 -41.9256 19 -80.3012 20 -79.7326
21 -80.3692
E-fermi : -5.6616 XC(G=0): -0.2674 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3092 1.00000
2 -24.7896 1.00000
3 -23.1755 1.00000
4 -19.3354 1.00000
5 -17.2110 1.00000
6 -16.8891 1.00000
7 -16.6458 1.00000
8 -14.5655 1.00000
9 -12.8052 1.00000
10 -11.8620 1.00000
11 -11.5942 1.00000
12 -10.9686 1.00000
13 -10.8168 1.00000
14 -10.6306 1.00000
15 -10.5330 1.00000
16 -10.5283 1.00000
17 -10.4791 1.00000
18 -10.1959 1.00000
19 -9.2913 1.00000
20 -8.3463 1.00000
21 -8.0375 1.00000
22 -7.6673 1.00000
23 -7.3187 1.00000
24 -7.0017 1.00000
25 -6.8354 1.00000
26 -6.7276 1.00000
27 -6.2279 1.00023
28 -5.7959 0.94962
29 -1.9731 -0.00000
30 -0.5949 -0.00000
31 -0.4687 -0.00000
32 -0.1566 0.00000
33 -0.0972 0.00000
34 0.1053 0.00000
35 0.1560 0.00000
36 0.2179 0.00000
37 0.2796 0.00000
38 0.2910 0.00000
39 0.3155 0.00000
40 0.3722 0.00000
41 0.3886 0.00000
42 0.4161 0.00000
43 0.4889 0.00000
44 0.5254 0.00000
45 0.5402 0.00000
46 0.5630 0.00000
47 0.5833 0.00000
48 0.6351 0.00000
49 0.6690 0.00000
50 0.6974 0.00000
51 0.7242 0.00000
52 0.7489 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2815 1.00000
2 -24.7782 1.00000
3 -22.1709 1.00000
4 -19.1766 1.00000
5 -16.8748 1.00000
6 -16.6413 1.00000
7 -16.2754 1.00000
8 -14.4432 1.00000
9 -12.7548 1.00000
10 -11.8028 1.00000
11 -11.5484 1.00000
12 -10.9445 1.00000
13 -10.8009 1.00000
14 -10.6046 1.00000
15 -10.4749 1.00000
16 -10.2984 1.00000
17 -10.2936 1.00000
18 -10.1182 1.00000
19 -8.9278 1.00000
20 -7.9625 1.00000
21 -7.7170 1.00000
22 -7.3589 1.00000
23 -7.1434 1.00000
24 -6.8165 1.00000
25 -6.6776 1.00000
26 -6.0747 1.00644
27 -5.5236 0.04371
28 -3.1891 -0.00000
29 -1.7261 -0.00000
30 -0.4944 -0.00000
31 -0.3241 0.00000
32 -0.1411 0.00000
33 -0.0780 0.00000
34 0.1077 0.00000
35 0.1529 0.00000
36 0.2220 0.00000
37 0.2751 0.00000
38 0.3214 0.00000
39 0.3329 0.00000
40 0.3644 0.00000
41 0.3906 0.00000
42 0.4729 0.00000
43 0.4984 0.00000
44 0.5250 0.00000
45 0.5577 0.00000
46 0.5636 0.00000
47 0.5702 0.00000
48 0.6174 0.00000
49 0.6513 0.00000
50 0.6602 0.00000
51 0.7298 0.00000
52 0.7441 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.635 27.402 0.001 -0.001 -0.013 0.001 -0.001 -0.024
27.402 38.246 0.001 -0.001 -0.018 0.002 -0.002 -0.033
0.001 0.001 4.354 0.000 0.000 8.123 0.000 0.000
-0.001 -0.001 0.000 4.356 0.001 0.000 8.126 0.002
-0.013 -0.018 0.000 0.001 4.354 0.000 0.002 8.123
0.001 0.002 8.123 0.000 0.000 15.164 0.001 0.000
-0.001 -0.002 0.000 8.126 0.002 0.001 15.169 0.003
-0.024 -0.033 0.000 0.002 8.123 0.000 0.003 15.164
pseudopotential strength for first ion, spin component: 2
19.638 27.406 0.000 0.001 -0.012 0.000 0.001 -0.022
27.406 38.252 0.000 0.001 -0.016 0.001 0.002 -0.030
0.000 0.000 4.356 0.001 -0.000 8.126 0.001 -0.000
0.001 0.001 0.001 4.356 0.001 0.001 8.127 0.002
-0.012 -0.016 -0.000 0.001 4.357 -0.000 0.002 8.127
0.000 0.001 8.126 0.001 -0.000 15.169 0.002 -0.000
0.001 0.002 0.001 8.127 0.002 0.002 15.170 0.004
-0.022 -0.030 -0.000 0.002 8.127 -0.000 0.004 15.172
total augmentation occupancy for first ion, spin component: 1
11.655 -6.034 -0.457 0.959 0.018 0.203 -0.425 -0.012
-6.034 3.323 0.314 -0.660 0.075 -0.133 0.279 -0.016
-0.457 0.314 5.341 0.639 -0.126 -1.690 -0.295 0.060
0.959 -0.660 0.639 4.732 0.440 -0.294 -1.439 -0.193
0.018 0.075 -0.126 0.440 6.182 0.061 -0.194 -2.011
0.203 -0.133 -1.690 -0.294 0.061 0.561 0.122 -0.028
-0.425 0.279 -0.295 -1.439 -0.194 0.122 0.459 0.084
-0.012 -0.016 0.060 -0.193 -2.011 -0.028 0.084 0.684
total augmentation occupancy for first ion, spin component: 2
0.025 -0.020 0.009 -0.014 0.026 -0.003 0.005 -0.014
-0.020 0.012 -0.003 -0.001 -0.031 0.001 -0.001 0.012
0.009 -0.003 -0.005 -0.009 -0.002 -0.001 0.004 -0.001
-0.014 -0.001 -0.009 0.019 0.009 0.004 -0.010 -0.003
0.026 -0.031 -0.002 0.009 0.009 -0.001 -0.003 -0.014
-0.003 0.001 -0.001 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.003 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 911.62148 1867.05911 891.84844 101.46869 -234.17578 -166.40486
Hartree 1582.06019 2405.88537 1600.98747 91.19997 -194.19446 -145.46495
E(xc) -214.79523 -214.09280 -214.13453 -0.08531 0.08677 -0.03179
Local -3068.76384 -4836.43570 -3053.16870 -194.84462 419.70726 311.67133
n-local -86.61727 -89.24644 -90.94288 -0.14626 -4.20778 0.29131
augment 14.48266 14.41502 14.19560 -0.05290 1.49371 0.17457
Kinetic 857.19029 848.15457 846.45218 2.65420 11.46936 0.06658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8775824 -3.3167356 -3.8182758 0.1937829 0.1790746 0.3021808
in kB -0.5177145 -0.4428332 -0.5097962 0.0258729 0.0239091 0.0403456
external PRESSURE = -0.4901147 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.381E+02 -.765E+00 0.282E+02 0.426E+02 0.221E+00 -.273E+02 -.440E+01 0.459E+00 -.979E+00 -.457E-03 0.746E-03 -.161E-02
-.557E+02 0.329E+02 0.136E+03 0.535E+02 -.353E+02 -.135E+03 0.197E+01 0.237E+01 -.970E+00 0.216E-02 0.982E-03 -.100E-02
-.105E+03 -.165E+03 0.636E+02 0.106E+03 0.165E+03 -.635E+02 -.541E+00 -.728E+00 0.708E-02 0.464E-03 -.273E-03 -.186E-02
0.766E+02 0.191E+03 -.877E+02 -.783E+02 -.196E+03 0.917E+02 0.177E+01 0.498E+01 -.404E+01 0.247E-03 0.782E-03 -.240E-02
0.169E+02 0.102E+01 0.106E+01 -.169E+02 -.105E+01 -.105E+01 0.472E-01 0.575E-01 -.455E-02 -.114E-02 -.731E-03 0.502E-03
0.177E+03 -.134E+03 0.298E+02 -.182E+03 0.137E+03 -.324E+02 0.492E+01 -.331E+01 0.258E+01 -.887E-03 0.108E-02 -.289E-03
-.213E+02 0.297E+02 0.739E+02 0.221E+02 -.326E+02 -.785E+02 -.794E+00 0.299E+01 0.471E+01 0.319E-03 0.911E-04 -.240E-03
-.352E+02 -.495E+02 0.503E+02 0.373E+02 0.525E+02 -.544E+02 -.219E+01 -.325E+01 0.406E+01 -.186E-03 0.116E-04 -.271E-03
-.211E+02 -.568E+02 -.405E+02 0.208E+02 0.594E+02 0.458E+02 0.260E+00 -.246E+01 -.523E+01 0.622E-04 0.683E-04 -.225E-03
-.359E+02 0.738E+02 -.145E+02 0.398E+02 -.777E+02 0.149E+02 -.400E+01 0.390E+01 -.446E+00 0.312E-04 0.646E-04 -.499E-03
0.251E+02 0.104E+02 -.738E+02 -.260E+02 -.830E+01 0.788E+02 0.893E+00 -.212E+01 -.505E+01 -.140E-03 0.212E-03 -.267E-03
0.652E+02 0.521E+02 0.116E+02 -.700E+02 -.545E+02 -.134E+02 0.484E+01 0.238E+01 0.178E+01 0.222E-04 0.103E-03 -.347E-03
-.344E+02 0.305E+02 -.167E+01 0.390E+02 -.340E+02 0.190E+01 -.462E+01 0.351E+01 -.238E+00 -.546E-03 0.453E-06 0.644E-04
0.244E+02 -.107E+02 0.444E+02 -.268E+02 0.119E+02 -.495E+02 0.244E+01 -.125E+01 0.512E+01 -.863E-04 -.318E-03 0.420E-03
0.217E+02 -.203E+02 -.418E+02 -.238E+02 0.226E+02 0.466E+02 0.210E+01 -.236E+01 -.486E+01 -.761E-04 -.417E-03 -.308E-03
0.809E+02 0.127E+02 0.495E+01 -.855E+02 -.157E+02 -.525E+01 0.478E+01 0.282E+01 0.311E+00 -.319E-04 0.381E-03 -.314E-04
0.340E+02 -.704E+02 -.348E+02 -.351E+02 0.751E+02 0.380E+02 0.108E+01 -.463E+01 -.308E+01 -.213E-03 0.179E-03 -.171E-03
0.161E+02 -.434E+02 0.630E+02 -.148E+02 0.450E+02 -.681E+02 -.138E+01 -.169E+01 0.510E+01 -.405E-04 0.342E-03 -.335E-03
0.652E+02 0.135E+03 0.201E+03 -.707E+02 -.136E+03 -.237E+03 0.542E+01 0.109E+01 0.354E+02 -.179E-02 -.321E-03 -.234E-02
-.272E+03 0.684E+02 -.179E+03 0.301E+03 -.738E+02 0.196E+03 -.294E+02 0.547E+01 -.170E+02 -.114E-03 0.271E-03 -.144E-02
0.426E+02 -.947E+02 -.218E+03 -.330E+02 0.966E+02 0.252E+03 -.957E+01 -.184E+01 -.335E+02 -.578E-03 0.344E-02 -.156E-02
-----------------------------------------------------------------------------------------------
0.264E+02 -.640E+01 0.163E+02 -.426E-13 0.995E-13 0.284E-13 -.264E+02 0.640E+01 -.163E+02 -.297E-02 0.669E-02 -.142E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05043 10.02110 10.56405 0.076733 -0.083727 -0.097392
6.90808 10.83229 9.08551 -0.142828 -0.050273 0.118412
7.33668 12.09964 9.22461 0.114567 0.103938 0.136162
4.82912 7.69702 11.00749 0.092115 -0.001766 -0.030470
24.49027 9.99905 9.67018 0.006965 0.026550 0.005652
3.96949 11.77940 10.73314 -0.008751 0.094850 -0.056508
7.06217 10.25919 8.16225 -0.026287 0.066797 0.035564
7.76331 12.72470 8.42773 -0.039320 -0.256280 -0.047012
7.28042 12.57509 10.20824 -0.058085 0.129613 -0.024492
5.61455 6.92631 11.09483 -0.096544 0.022500 -0.010039
4.65812 8.13546 12.00797 -0.020492 -0.012311 -0.065545
3.89369 7.23734 10.66225 -0.013844 -0.055424 -0.018409
25.35533 9.34088 9.71471 -0.012680 -0.000715 -0.000011
24.03258 10.23250 8.71120 0.001241 -0.010301 0.009884
24.09598 10.44165 10.58291 0.004303 -0.017221 -0.018258
3.02770 11.20665 10.67237 0.150923 -0.195515 0.018691
3.76424 12.67689 11.33200 0.065745 0.054511 0.083333
4.25170 12.10638 9.71669 -0.054723 -0.017529 0.008453
5.22474 8.68554 10.04096 -0.012205 0.107205 0.095223
7.38754 9.72526 11.44158 0.014606 0.048113 -0.009958
5.03167 11.05677 11.36034 -0.041440 0.046985 -0.133280
-----------------------------------------------------------------------------------
total drift: -0.002080 0.004847 -0.007992
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4215756373 eV
energy without entropy= -112.4221037916 energy(sigma->0) = -112.42175169
d Force = 0.1029261E-01[ 0.609E-02, 0.145E-01] d Energy = 0.1023640E-01 0.562E-04
d Force = 0.1689534E+01[ 0.174E+01, 0.164E+01] d Ewald = 0.1689469E+01 0.657E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010236 1 .order -0.010293 -0.014497 -0.006088
(g-gl).g = 0.348E-01 g.g = 0.370E-01 gl.gl = 0.694E-01
g(Force) = 0.370E-01 g(Stress)= 0.000E+00 ortho =-0.349E-03
gamma = 0.50072
trial = 0.39318
opt step = 0.69968 (harmonic = 0.67781) maximal distance =0.01860707
next E = -112.423922 (d E = -0.01258)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7135095E-04 (-0.1343540E+00)
number of electron 53.9999975 magnetization 1.9003992
augmentation part 2.3950810 magnetization 0.1974761
free energy = -0.112421497130E+03 energy without entropy= -0.112424202588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7268838E-03 (-0.2774660E-02)
number of electron 53.9999976 magnetization 1.8994938
augmentation part 2.3973521 magnetization 0.2300935
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5105
0.5105
free energy = -0.112422224014E+03 energy without entropy= -0.112418885811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9621435E-03 (-0.1587413E-03)
number of electron 53.9999975 magnetization 1.8996514
augmentation part 2.3952999 magnetization 0.2047833
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7033
0.9415 0.4651
free energy = -0.112423186157E+03 energy without entropy= -0.112424336669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1805567E-03 (-0.6125172E-04)
number of electron 53.9999975 magnetization 1.9008641
augmentation part 2.3945400 magnetization 0.1926736
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9338
1.4624 0.6696 0.6696
free energy = -0.112423366714E+03 energy without entropy= -0.112426352346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1217192E-03 (-0.7366446E-04)
number of electron 53.9999976 magnetization 1.9001355
augmentation part 2.3982485 magnetization 0.2475359
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
2.0701 0.7569 0.4181 0.4181
free energy = -0.112423488433E+03 energy without entropy= -0.112417657897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2247893E-03 (-0.4112745E-04)
number of electron 53.9999975 magnetization 1.9001646
augmentation part 2.3955681 magnetization 0.2105354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
2.1114 0.9252 0.7227 0.4234 0.4234
free energy = -0.112423263644E+03 energy without entropy= -0.112423293636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3491578E-03 (-0.5861089E-05)
number of electron 53.9999975 magnetization 1.9002194
augmentation part 2.3952403 magnetization 0.2071902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9744
2.2137 1.0753 1.0753 0.6420 0.4200 0.4200
free energy = -0.112423612802E+03 energy without entropy= -0.112424185279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7344746E-04 (-0.1082284E-05)
number of electron 53.9999975 magnetization 1.9002589
augmentation part 2.3953974 magnetization 0.2086823
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9998
2.3783 1.2087 1.2087 0.4193 0.4193 0.6821 0.6821
free energy = -0.112423686249E+03 energy without entropy= -0.112424044661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3885851E-04 (-0.5217977E-06)
number of electron 53.9999975 magnetization 1.9002793
augmentation part 2.3954578 magnetization 0.2092161
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9780
2.3792 1.2425 1.2425 0.4202 0.4202 0.7489 0.7489 0.6220
free energy = -0.112423725108E+03 energy without entropy= -0.112424022471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1871514E-04 (-0.1493574E-06)
number of electron 53.9999975 magnetization 1.9002899
augmentation part 2.3954326 magnetization 0.2090193
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
2.3802 1.1528 1.1528 0.9319 0.9319 0.4202 0.4202 0.6507 0.6507
free energy = -0.112423743823E+03 energy without entropy= -0.112424072646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7018248E-05 (-0.3242941E-07)
number of electron 53.9999975 magnetization 1.9002899
augmentation part 2.3954326 magnetization 0.2090193
free energy = -0.112423750841E+03 energy without entropy= -0.112424098604E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7418 2 -59.1711 3 -59.4218 4 -59.5441 5 -58.9862
6 -59.6280 7 -42.4813 8 -42.5882 9 -42.3849 10 -41.7225
11 -41.8711 12 -41.8578 13 -42.4527 14 -42.4611 15 -42.4826
16 -41.8576 17 -41.9016 18 -41.9278 19 -80.2996 20 -79.7332
21 -80.3580
E-fermi : -5.6579 XC(G=0): -0.2700 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2913 1.00000
2 -24.7764 1.00000
3 -23.1730 1.00000
4 -19.3744 1.00000
5 -17.2147 1.00000
6 -16.8852 1.00000
7 -16.6398 1.00000
8 -14.5639 1.00000
9 -12.7957 1.00000
10 -11.8724 1.00000
11 -11.5824 1.00000
12 -10.9773 1.00000
13 -10.8148 1.00000
14 -10.6329 1.00000
15 -10.5422 1.00000
16 -10.5235 1.00000
17 -10.4800 1.00000
18 -10.2131 1.00000
19 -9.2859 1.00000
20 -8.3414 1.00000
21 -8.0608 1.00000
22 -7.6687 1.00000
23 -7.3157 1.00000
24 -6.9992 1.00000
25 -6.8322 1.00000
26 -6.7206 1.00000
27 -6.2269 1.00022
28 -5.7925 0.95007
29 -1.9530 -0.00000
30 -0.5930 -0.00000
31 -0.4708 -0.00000
32 -0.1568 0.00000
33 -0.1008 0.00000
34 0.1026 0.00000
35 0.1532 0.00000
36 0.2165 0.00000
37 0.2777 0.00000
38 0.2884 0.00000
39 0.3137 0.00000
40 0.3691 0.00000
41 0.3866 0.00000
42 0.4139 0.00000
43 0.4868 0.00000
44 0.5192 0.00000
45 0.5363 0.00000
46 0.5596 0.00000
47 0.5792 0.00000
48 0.6313 0.00000
49 0.6675 0.00000
50 0.6960 0.00000
51 0.7218 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 -25.2630 1.00000
2 -24.7648 1.00000
3 -22.1691 1.00000
4 -19.2165 1.00000
5 -16.8708 1.00000
6 -16.6352 1.00000
7 -16.2790 1.00000
8 -14.4406 1.00000
9 -12.7441 1.00000
10 -11.8101 1.00000
11 -11.5386 1.00000
12 -10.9518 1.00000
13 -10.7987 1.00000
14 -10.6061 1.00000
15 -10.4759 1.00000
16 -10.3070 1.00000
17 -10.2888 1.00000
18 -10.1359 1.00000
19 -8.9237 1.00000
20 -7.9726 1.00000
21 -7.7150 1.00000
22 -7.3755 1.00000
23 -7.1385 1.00000
24 -6.8078 1.00000
25 -6.6727 1.00000
26 -6.0760 1.00591
27 -5.5200 0.04380
28 -3.1855 -0.00000
29 -1.7097 -0.00000
30 -0.4962 -0.00000
31 -0.3242 0.00000
32 -0.1406 0.00000
33 -0.0810 0.00000
34 0.1050 0.00000
35 0.1503 0.00000
36 0.2215 0.00000
37 0.2730 0.00000
38 0.3199 0.00000
39 0.3321 0.00000
40 0.3629 0.00000
41 0.3879 0.00000
42 0.4716 0.00000
43 0.4945 0.00000
44 0.5235 0.00000
45 0.5570 0.00000
46 0.5634 0.00000
47 0.5705 0.00000
48 0.6126 0.00000
49 0.6464 0.00000
50 0.6577 0.00000
51 0.7290 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
19.636 27.403 0.001 -0.001 -0.013 0.001 -0.002 -0.024
27.403 38.247 0.001 -0.002 -0.018 0.002 -0.003 -0.033
0.001 0.001 4.354 0.000 0.000 8.123 0.000 0.000
-0.001 -0.002 0.000 4.356 0.001 0.000 8.126 0.002
-0.013 -0.018 0.000 0.001 4.354 0.000 0.002 8.123
0.001 0.002 8.123 0.000 0.000 15.164 0.001 0.000
-0.002 -0.003 0.000 8.126 0.002 0.001 15.169 0.003
-0.024 -0.033 0.000 0.002 8.123 0.000 0.003 15.164
pseudopotential strength for first ion, spin component: 2
19.639 27.407 0.000 0.000 -0.012 0.000 0.001 -0.022
27.407 38.253 0.000 0.000 -0.016 0.000 0.001 -0.030
0.000 0.000 4.356 0.001 -0.000 8.126 0.001 -0.000
0.000 0.000 0.001 4.356 0.001 0.001 8.127 0.002
-0.012 -0.016 -0.000 0.001 4.356 -0.000 0.002 8.127
0.000 0.000 8.126 0.001 -0.000 15.169 0.002 -0.000
0.001 0.001 0.001 8.127 0.002 0.002 15.170 0.004
-0.022 -0.030 -0.000 0.002 8.127 -0.000 0.004 15.171
total augmentation occupancy for first ion, spin component: 1
11.589 -5.994 -0.434 0.956 0.041 0.194 -0.424 -0.021
-5.994 3.299 0.301 -0.658 0.063 -0.128 0.278 -0.011
-0.434 0.301 5.307 0.615 -0.130 -1.677 -0.286 0.062
0.956 -0.658 0.615 4.717 0.440 -0.286 -1.433 -0.194
0.041 0.063 -0.130 0.440 6.154 0.063 -0.195 -2.000
0.194 -0.128 -1.677 -0.286 0.063 0.556 0.119 -0.028
-0.424 0.278 -0.286 -1.433 -0.195 0.119 0.457 0.084
-0.021 -0.011 0.062 -0.194 -2.000 -0.028 0.084 0.680
total augmentation occupancy for first ion, spin component: 2
0.026 -0.020 0.009 -0.015 0.026 -0.003 0.005 -0.014
-0.020 0.012 -0.003 -0.001 -0.031 0.001 -0.001 0.012
0.009 -0.003 -0.005 -0.010 -0.002 -0.001 0.004 -0.001
-0.015 -0.001 -0.010 0.020 0.009 0.004 -0.010 -0.003
0.026 -0.031 -0.002 0.009 0.009 -0.001 -0.003 -0.014
-0.003 0.001 -0.001 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.003 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 910.80881 1867.74831 890.58644 101.46508 -234.61620 -165.24705
Hartree 1582.29502 2405.39484 1599.84763 90.93671 -194.03708 -144.53341
E(xc) -214.81617 -214.09952 -214.14780 -0.08645 0.08801 -0.02832
Local -3068.42812 -4836.27221 -3050.76000 -194.40674 419.99583 309.56574
n-local -86.65408 -89.34008 -90.99032 -0.14007 -4.23385 0.27877
augment 14.47150 14.39998 14.19082 -0.05593 1.49163 0.16983
Kinetic 857.43416 848.15921 846.58727 2.63385 11.39055 0.00458
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9447297 -3.0653319 -3.7418045 0.3464429 0.0788889 0.2101382
in kB -0.5266797 -0.4092671 -0.4995862 0.0462553 0.0105328 0.0280566
external PRESSURE = -0.4785110 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+02 -.373E+00 0.283E+02 0.423E+02 -.110E+00 -.274E+02 -.453E+01 0.371E+00 -.984E+00 -.493E-03 0.833E-03 -.155E-02
-.564E+02 0.340E+02 0.135E+03 0.542E+02 -.366E+02 -.134E+03 0.189E+01 0.221E+01 -.101E+01 0.159E-02 0.777E-03 -.111E-02
-.106E+03 -.165E+03 0.634E+02 0.107E+03 0.166E+03 -.631E+02 -.543E+00 -.633E+00 0.554E-01 0.302E-03 0.992E-05 -.168E-02
0.766E+02 0.192E+03 -.879E+02 -.783E+02 -.197E+03 0.919E+02 0.176E+01 0.500E+01 -.405E+01 0.210E-03 0.621E-03 -.201E-02
0.163E+02 0.479E+00 0.124E+01 -.163E+02 -.512E+00 -.127E+01 0.475E-01 -.231E-01 -.396E-01 -.111E-02 -.822E-03 0.426E-03
0.176E+03 -.133E+03 0.298E+02 -.181E+03 0.137E+03 -.324E+02 0.495E+01 -.331E+01 0.257E+01 -.584E-03 0.962E-03 -.397E-03
-.214E+02 0.299E+02 0.738E+02 0.221E+02 -.328E+02 -.784E+02 -.780E+00 0.300E+01 0.469E+01 0.255E-03 0.556E-04 -.291E-03
-.346E+02 -.496E+02 0.509E+02 0.367E+02 0.527E+02 -.551E+02 -.212E+01 -.326E+01 0.413E+01 -.166E-03 0.458E-04 -.292E-03
-.212E+02 -.571E+02 -.403E+02 0.209E+02 0.597E+02 0.454E+02 0.242E+00 -.250E+01 -.518E+01 0.300E-04 0.103E-03 -.214E-03
-.361E+02 0.738E+02 -.143E+02 0.400E+02 -.777E+02 0.147E+02 -.402E+01 0.389E+01 -.431E+00 0.563E-04 0.364E-04 -.453E-03
0.251E+02 0.104E+02 -.738E+02 -.260E+02 -.832E+01 0.788E+02 0.882E+00 -.212E+01 -.505E+01 -.122E-03 0.197E-03 -.242E-03
0.651E+02 0.523E+02 0.117E+02 -.699E+02 -.547E+02 -.135E+02 0.483E+01 0.240E+01 0.179E+01 0.820E-05 0.760E-04 -.316E-03
-.343E+02 0.307E+02 -.165E+01 0.388E+02 -.342E+02 0.189E+01 -.459E+01 0.353E+01 -.234E+00 -.543E-03 -.846E-05 0.563E-04
0.245E+02 -.104E+02 0.444E+02 -.270E+02 0.117E+02 -.496E+02 0.246E+01 -.122E+01 0.512E+01 -.883E-04 -.321E-03 0.400E-03
0.219E+02 -.201E+02 -.419E+02 -.241E+02 0.225E+02 0.469E+02 0.214E+01 -.235E+01 -.491E+01 -.840E-04 -.409E-03 -.289E-03
0.807E+02 0.130E+02 0.465E+01 -.853E+02 -.161E+02 -.492E+01 0.475E+01 0.287E+01 0.279E+00 0.145E-04 0.356E-03 -.572E-04
0.341E+02 -.702E+02 -.349E+02 -.351E+02 0.749E+02 0.381E+02 0.109E+01 -.463E+01 -.310E+01 -.163E-03 0.157E-03 -.193E-03
0.162E+02 -.432E+02 0.629E+02 -.149E+02 0.449E+02 -.680E+02 -.137E+01 -.168E+01 0.509E+01 -.191E-04 0.303E-03 -.301E-03
0.661E+02 0.134E+03 0.202E+03 -.717E+02 -.134E+03 -.237E+03 0.564E+01 0.912E+00 0.354E+02 -.115E-02 0.120E-03 -.220E-02
-.271E+03 0.692E+02 -.179E+03 0.300E+03 -.747E+02 0.196E+03 -.293E+02 0.555E+01 -.171E+02 -.182E-04 0.448E-03 -.180E-02
0.419E+02 -.957E+02 -.217E+03 -.323E+02 0.978E+02 0.251E+03 -.963E+01 -.202E+01 -.334E+02 -.598E-03 0.295E-02 -.161E-02
-----------------------------------------------------------------------------------------------
0.262E+02 -.599E+01 0.163E+02 0.711E-13 -.568E-13 -.568E-13 -.262E+02 0.599E+01 -.163E+02 -.267E-02 0.649E-02 -.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05179 10.02085 10.56443 0.018833 -0.112374 -0.027497
6.91623 10.83357 9.09268 -0.238619 -0.380641 0.018755
7.33990 12.09653 9.22357 0.151365 0.411308 0.270846
4.82788 7.69729 11.00531 0.087946 0.007137 -0.010365
24.49226 10.00337 9.67054 0.065609 -0.056583 -0.073741
3.96687 11.78244 10.73321 0.056987 0.022225 -0.040083
7.06795 10.25698 8.17004 -0.032757 0.079147 0.053608
7.75166 12.71886 8.42015 0.018433 -0.211415 -0.097075
7.28670 12.58205 10.20477 -0.056534 0.090711 -0.075559
5.61550 6.92990 11.08995 -0.076645 -0.003419 0.003853
4.65824 8.13608 12.00626 -0.030224 -0.030334 -0.071971
3.89470 7.23440 10.65943 -0.030628 -0.057115 -0.008272
25.35409 9.33988 9.71475 -0.025280 0.017626 0.002761
24.03210 10.23103 8.71200 -0.007428 0.002686 -0.005074
24.09575 10.43963 10.58147 -0.033772 0.033535 0.073050
3.02965 11.20160 10.67780 0.147170 -0.168546 0.000557
3.75991 12.67792 11.33438 0.067415 0.055025 0.073263
4.24736 12.10910 9.71500 -0.072207 -0.024834 0.045512
5.21882 8.68647 10.03959 0.055409 0.223572 0.075612
7.38593 9.71953 11.44569 -0.012555 0.046939 -0.026357
5.03452 11.06165 11.35997 -0.052517 0.055349 -0.181824
-----------------------------------------------------------------------------------
total drift: -0.002536 0.002610 -0.008950
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4237508412 eV
energy without entropy= -112.4240986039 energy(sigma->0) = -112.42386676
d Force = 0.2159073E-02[-0.427E-03, 0.475E-02] d Energy = 0.2175204E-02-0.161E-04
d Force = 0.1385435E+01[ 0.142E+01, 0.136E+01] d Ewald = 0.1385406E+01 0.289E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4552139E-02 (-0.1948914E+00)
number of electron 53.9999981 magnetization 1.9017699
augmentation part 2.3952702 magnetization 0.1908975
free energy = -0.112428295962E+03 energy without entropy= -0.112431194009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1436133E-02 (-0.4074698E-02)
number of electron 53.9999982 magnetization 1.9006019
augmentation part 2.3980085 magnetization 0.2381741
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4692
0.4692
free energy = -0.112429732095E+03 energy without entropy= -0.112424742599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1170859E-02 (-0.2371880E-03)
number of electron 53.9999982 magnetization 1.9008172
augmentation part 2.3947698 magnetization 0.2023481
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
0.8771 0.4190
free energy = -0.112430902954E+03 energy without entropy= -0.112432074199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2911689E-03 (-0.6395811E-04)
number of electron 53.9999981 magnetization 1.9021905
augmentation part 2.3942682 magnetization 0.1927830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
0.5827 0.6705 1.6393
free energy = -0.112431194123E+03 energy without entropy= -0.112433871334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2856082E-03 (-0.1308760E-03)
number of electron 53.9999982 magnetization 1.9012496
augmentation part 2.3987697 magnetization 0.2548762
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
2.2080 0.7733 0.4313 0.4313
free energy = -0.112431479731E+03 energy without entropy= -0.112424318671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4477216E-03 (-0.6438677E-04)
number of electron 53.9999982 magnetization 1.9014200
augmentation part 2.3953765 magnetization 0.2057586
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
2.2414 0.7940 0.7022 0.4230 0.4230
free energy = -0.112431032009E+03 energy without entropy= -0.112431532970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5296641E-03 (-0.9749646E-05)
number of electron 53.9999982 magnetization 1.9015635
augmentation part 2.3952470 magnetization 0.2061418
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9438
2.2426 0.9696 0.9696 0.4220 0.4220 0.6369
free energy = -0.112431561673E+03 energy without entropy= -0.112431945101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7391433E-04 (-0.1981822E-05)
number of electron 53.9999982 magnetization 1.9016178
augmentation part 2.3954193 magnetization 0.2089343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9758
2.3283 1.1418 1.1418 0.4208 0.4208 0.6886 0.6886
free energy = -0.112431635588E+03 energy without entropy= -0.112431571305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3527814E-04 (-0.3771568E-06)
number of electron 53.9999982 magnetization 1.9017065
augmentation part 2.3954177 magnetization 0.2089414
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0353
2.3986 1.3659 1.3659 0.9567 0.4212 0.4212 0.7240 0.6292
free energy = -0.112431670866E+03 energy without entropy= -0.112431644815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4489262E-04 (-0.3348953E-06)
number of electron 53.9999982 magnetization 1.9017479
augmentation part 2.3953905 magnetization 0.2086981
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
2.4383 1.3670 1.3670 0.4212 0.4212 0.8913 0.8913 0.6496 0.6496
free energy = -0.112431715758E+03 energy without entropy= -0.112431750169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1646533E-04 (-0.9027358E-07)
number of electron 53.9999982 magnetization 1.9017676
augmentation part 2.3953789 magnetization 0.2086331
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0138
2.4429 1.1327 1.1327 1.2407 1.2407 0.4212 0.4212 0.7439 0.7439 0.6181
free energy = -0.112431732224E+03 energy without entropy= -0.112431777271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6491058E-05 (-0.4160022E-07)
number of electron 53.9999982 magnetization 1.9017676
augmentation part 2.3953789 magnetization 0.2086331
free energy = -0.112431738715E+03 energy without entropy= -0.112431787013E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7355 2 -59.1802 3 -59.4373 4 -59.5477 5 -58.9742
6 -59.6230 7 -42.5108 8 -42.6357 9 -42.4423 10 -41.7520
11 -41.8772 12 -41.8480 13 -42.4528 14 -42.4605 15 -42.4802
16 -41.8443 17 -41.8917 18 -41.9340 19 -80.3098 20 -79.7283
21 -80.3291
E-fermi : -5.6509 XC(G=0): -0.2715 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2796 1.00000
2 -24.7643 1.00000
3 -23.1675 1.00000
4 -19.3631 1.00000
5 -17.2134 1.00000
6 -16.8775 1.00000
7 -16.6390 1.00000
8 -14.6070 1.00000
9 -12.7880 1.00000
10 -11.8827 1.00000
11 -11.5731 1.00000
12 -10.9740 1.00000
13 -10.8126 1.00000
14 -10.6297 1.00000
15 -10.5389 1.00000
16 -10.5216 1.00000
17 -10.4849 1.00000
18 -10.2246 1.00000
19 -9.3103 1.00000
20 -8.3396 1.00000
21 -8.0766 1.00000
22 -7.6640 1.00000
23 -7.3116 1.00000
24 -6.9857 1.00000
25 -6.8249 1.00000
26 -6.7103 1.00000
27 -6.2275 1.00018
28 -5.7860 0.95100
29 -2.0053 -0.00000
30 -0.5875 -0.00000
31 -0.4719 -0.00000
32 -0.1665 0.00000
33 -0.0929 0.00000
34 0.1043 0.00000
35 0.1563 0.00000
36 0.2171 0.00000
37 0.2793 0.00000
38 0.2936 0.00000
39 0.3153 0.00000
40 0.3724 0.00000
41 0.3880 0.00000
42 0.4205 0.00000
43 0.4874 0.00000
44 0.5260 0.00000
45 0.5420 0.00000
46 0.5597 0.00000
47 0.5914 0.00000
48 0.6411 0.00000
49 0.6679 0.00000
50 0.6984 0.00000
51 0.7257 0.00000
52 0.7511 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2507 1.00000
2 -24.7525 1.00000
3 -22.1670 1.00000
4 -19.2034 1.00000
5 -16.8628 1.00000
6 -16.6345 1.00000
7 -16.2774 1.00000
8 -14.4825 1.00000
9 -12.7358 1.00000
10 -11.8186 1.00000
11 -11.5317 1.00000
12 -10.9489 1.00000
13 -10.7964 1.00000
14 -10.6037 1.00000
15 -10.4809 1.00000
16 -10.3033 1.00000
17 -10.2864 1.00000
18 -10.1496 1.00000
19 -8.9502 1.00000
20 -7.9919 1.00000
21 -7.7113 1.00000
22 -7.3579 1.00000
23 -7.1404 1.00000
24 -6.7917 1.00000
25 -6.6655 1.00000
26 -6.0787 1.00497
27 -5.5130 0.04385
28 -3.1780 -0.00000
29 -1.7559 -0.00000
30 -0.4990 -0.00000
31 -0.3238 0.00000
32 -0.1522 0.00000
33 -0.0807 0.00000
34 0.0936 0.00000
35 0.1449 0.00000
36 0.2137 0.00000
37 0.2683 0.00000
38 0.3165 0.00000
39 0.3298 0.00000
40 0.3538 0.00000
41 0.3812 0.00000
42 0.4631 0.00000
43 0.4812 0.00000
44 0.5229 0.00000
45 0.5471 0.00000
46 0.5553 0.00000
47 0.5706 0.00000
48 0.6032 0.00000
49 0.6409 0.00000
50 0.6558 0.00000
51 0.7229 0.00000
52 0.7397 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.635 27.402 0.000 -0.001 -0.013 0.001 -0.002 -0.024
27.402 38.246 0.001 -0.002 -0.018 0.001 -0.003 -0.033
0.000 0.001 4.354 0.000 0.000 8.123 0.000 0.000
-0.001 -0.002 0.000 4.356 0.001 0.000 8.126 0.002
-0.013 -0.018 0.000 0.001 4.354 0.000 0.002 8.123
0.001 0.001 8.123 0.000 0.000 15.164 0.000 0.000
-0.002 -0.003 0.000 8.126 0.002 0.000 15.169 0.003
-0.024 -0.033 0.000 0.002 8.123 0.000 0.003 15.163
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.000 0.000 -0.012 -0.000 0.000 -0.022
27.407 38.252 -0.000 0.000 -0.016 -0.000 0.001 -0.030
-0.000 -0.000 4.356 0.001 0.000 8.126 0.001 0.000
0.000 0.000 0.001 4.356 0.001 0.001 8.127 0.002
-0.012 -0.016 0.000 0.001 4.356 0.000 0.002 8.127
-0.000 -0.000 8.126 0.001 0.000 15.169 0.002 0.000
0.000 0.001 0.001 8.127 0.002 0.002 15.170 0.004
-0.022 -0.030 0.000 0.002 8.127 0.000 0.004 15.171
total augmentation occupancy for first ion, spin component: 1
11.595 -5.996 -0.449 0.911 0.062 0.201 -0.407 -0.029
-5.996 3.298 0.310 -0.631 0.052 -0.132 0.269 -0.007
-0.449 0.310 5.308 0.589 -0.103 -1.677 -0.277 0.052
0.911 -0.631 0.589 4.727 0.456 -0.276 -1.436 -0.201
0.062 0.052 -0.103 0.456 6.152 0.053 -0.202 -1.999
0.201 -0.132 -1.677 -0.276 0.053 0.556 0.115 -0.025
-0.407 0.269 -0.277 -1.436 -0.202 0.115 0.458 0.087
-0.029 -0.007 0.052 -0.201 -1.999 -0.025 0.087 0.680
total augmentation occupancy for first ion, spin component: 2
0.025 -0.020 0.009 -0.015 0.026 -0.003 0.005 -0.014
-0.020 0.012 -0.003 -0.001 -0.031 0.001 -0.001 0.012
0.009 -0.003 -0.005 -0.010 -0.002 -0.001 0.004 -0.001
-0.015 -0.001 -0.010 0.021 0.008 0.004 -0.010 -0.002
0.026 -0.031 -0.002 0.008 0.009 -0.001 -0.003 -0.014
-0.003 0.001 -0.001 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.002 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 911.00240 1868.28623 889.24491 100.76895 -234.97273 -163.19682
Hartree 1583.30699 2405.93033 1597.72910 90.52369 -193.65441 -143.06512
E(xc) -214.83717 -214.11041 -214.16039 -0.09341 0.08900 -0.02566
Local -3069.74475 -4837.52482 -3047.01000 -193.49535 419.93460 306.11155
n-local -86.64442 -89.36169 -91.06177 -0.06811 -4.27297 0.31862
augment 14.47062 14.39739 14.20663 -0.05720 1.49065 0.15948
Kinetic 857.57347 848.04536 846.76527 2.68073 11.30873 -0.18960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9287148 -3.3934631 -3.3420901 0.2592975 -0.0771303 0.1124564
in kB -0.5245415 -0.4530775 -0.4462184 0.0346201 -0.0102980 0.0150146
external PRESSURE = -0.4746125 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.377E+02 -.333E+00 0.277E+02 0.424E+02 -.134E+00 -.268E+02 -.467E+01 0.449E+00 -.794E+00 0.337E-03 -.915E-03 -.169E-02
-.579E+02 0.331E+02 0.134E+03 0.558E+02 -.354E+02 -.133E+03 0.198E+01 0.231E+01 -.105E+01 0.687E-03 -.677E-03 -.180E-02
-.106E+03 -.164E+03 0.629E+02 0.107E+03 0.165E+03 -.626E+02 -.633E+00 -.819E+00 -.562E-01 0.641E-03 0.526E-03 -.158E-02
0.766E+02 0.192E+03 -.876E+02 -.783E+02 -.197E+03 0.916E+02 0.168E+01 0.503E+01 -.408E+01 0.603E-03 -.861E-03 -.142E-02
0.158E+02 -.272E+00 0.133E+01 -.157E+02 0.280E+00 -.137E+01 0.197E-02 -.732E-01 -.292E-01 -.108E-02 -.119E-02 0.155E-03
0.176E+03 -.134E+03 0.298E+02 -.181E+03 0.137E+03 -.324E+02 0.497E+01 -.333E+01 0.259E+01 0.903E-03 -.143E-03 -.779E-03
-.216E+02 0.300E+02 0.739E+02 0.223E+02 -.329E+02 -.786E+02 -.791E+00 0.301E+01 0.473E+01 0.154E-03 -.165E-03 -.370E-03
-.338E+02 -.493E+02 0.520E+02 0.360E+02 0.525E+02 -.564E+02 -.205E+01 -.324E+01 0.428E+01 0.713E-05 0.914E-04 -.385E-03
-.212E+02 -.574E+02 -.402E+02 0.209E+02 0.601E+02 0.455E+02 0.249E+00 -.258E+01 -.522E+01 0.198E-03 0.154E-03 -.270E-03
-.363E+02 0.739E+02 -.141E+02 0.403E+02 -.779E+02 0.146E+02 -.406E+01 0.392E+01 -.421E+00 0.640E-04 -.167E-03 -.396E-03
0.251E+02 0.104E+02 -.738E+02 -.260E+02 -.834E+01 0.788E+02 0.884E+00 -.212E+01 -.505E+01 0.290E-04 -.243E-03 -.275E-03
0.648E+02 0.524E+02 0.117E+02 -.696E+02 -.549E+02 -.135E+02 0.480E+01 0.241E+01 0.178E+01 0.196E-03 -.222E-03 -.224E-03
-.341E+02 0.310E+02 -.169E+01 0.387E+02 -.345E+02 0.193E+01 -.457E+01 0.357E+01 -.239E+00 -.440E-03 -.153E-03 0.283E-04
0.247E+02 -.102E+02 0.444E+02 -.272E+02 0.114E+02 -.496E+02 0.249E+01 -.119E+01 0.513E+01 -.161E-03 -.320E-03 0.219E-03
0.221E+02 -.199E+02 -.420E+02 -.243E+02 0.223E+02 0.470E+02 0.217E+01 -.232E+01 -.492E+01 -.169E-03 -.360E-03 -.142E-03
0.806E+02 0.136E+02 0.425E+01 -.851E+02 -.167E+02 -.451E+01 0.470E+01 0.294E+01 0.237E+00 0.214E-03 -.853E-04 -.105E-03
0.342E+02 -.699E+02 -.350E+02 -.352E+02 0.746E+02 0.382E+02 0.109E+01 -.459E+01 -.311E+01 0.142E-03 0.116E-03 -.140E-03
0.163E+02 -.431E+02 0.630E+02 -.150E+02 0.448E+02 -.681E+02 -.135E+01 -.168E+01 0.511E+01 0.294E-03 0.718E-04 -.350E-03
0.679E+02 0.133E+03 0.202E+03 -.738E+02 -.133E+03 -.237E+03 0.602E+01 0.668E+00 0.354E+02 0.138E-02 -.164E-02 -.218E-02
-.270E+03 0.699E+02 -.180E+03 0.300E+03 -.754E+02 0.197E+03 -.293E+02 0.560E+01 -.172E+02 0.920E-03 -.520E-03 -.308E-02
0.408E+02 -.968E+02 -.216E+03 -.310E+02 0.990E+02 0.249E+03 -.979E+01 -.215E+01 -.331E+02 0.512E-03 -.478E-03 -.208E-02
-----------------------------------------------------------------------------------------------
0.261E+02 -.580E+01 0.161E+02 0.135E-12 0.000E+00 0.853E-13 -.261E+02 0.582E+01 -.161E+02 0.542E-02 -.718E-02 -.169E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05369 10.01877 10.56443 -0.058473 -0.020168 0.097070
6.92207 10.82900 9.10146 -0.117630 -0.010783 0.068513
7.34613 12.09943 9.22667 -0.047093 -0.052030 0.157068
4.82782 7.69772 11.00255 -0.021484 0.036790 -0.036478
24.49567 10.00758 9.66980 0.045917 -0.067641 -0.065336
3.96467 11.78640 10.73266 0.065708 -0.053296 0.035628
7.07427 10.25562 8.18011 -0.019637 0.035982 -0.021698
7.73815 12.70857 8.40963 0.107908 -0.105357 -0.164096
7.29324 12.59173 10.19945 -0.055146 0.141160 0.044552
5.61540 6.93409 11.08425 -0.005118 -0.055935 0.013437
4.65790 8.13634 12.00310 -0.038123 -0.044041 -0.055912
3.89540 7.23000 10.65597 0.004944 -0.025223 0.010976
25.35221 9.33898 9.71485 0.006843 0.001991 0.003147
24.03141 10.22932 8.71287 -0.016000 0.014539 -0.033021
24.09495 10.43776 10.58093 -0.038657 0.048518 0.092803
3.03432 11.19293 10.68424 0.137820 -0.108826 -0.021896
3.75587 12.68002 11.33837 0.064817 0.021646 0.032561
4.24107 12.11193 9.71372 -0.078561 -0.009197 0.032158
5.21270 8.69114 10.03918 0.062730 0.192176 0.048816
7.38382 9.71349 11.45014 -0.020977 0.039105 -0.029915
5.03705 11.06831 11.35662 0.020214 0.020590 -0.208377
-----------------------------------------------------------------------------------
total drift: -0.004391 0.010754 -0.011590
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4317387148 eV
energy without entropy= -112.4317870127 energy(sigma->0) = -112.43175481
d Force = 0.8008697E-02[ 0.395E-02, 0.121E-01] d Energy = 0.7987874E-02 0.208E-04
d Force = 0.6102057E+00[ 0.663E+00, 0.558E+00] d Ewald = 0.6100828E+00 0.123E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007988 1 .order -0.008009 -0.012064 -0.003954
(g-gl).g = 0.406E-01 g.g = 0.380E-01 gl.gl = 0.370E-01
g(Force) = 0.380E-01 g(Stress)= 0.000E+00 ortho =-0.139E-02
gamma = 1.09568
trial = 0.33115
opt step = 0.49260 (harmonic = 0.49260) maximal distance =0.01497848
next E = -112.432723 (d E = -0.00897)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1853299E-03 (-0.4630435E-01)
number of electron 53.9999985 magnetization 1.9025643
augmentation part 2.3952717 magnetization 0.1993836
free energy = -0.112431917554E+03 energy without entropy= -0.112433304776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3156298E-03 (-0.9637319E-03)
number of electron 53.9999985 magnetization 1.9020183
augmentation part 2.3965497 magnetization 0.2227789
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4658
0.4658
free energy = -0.112432233183E+03 energy without entropy= -0.112429697828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2717064E-03 (-0.5659378E-04)
number of electron 53.9999985 magnetization 1.9021194
augmentation part 2.3950272 magnetization 0.2062288
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6608
0.8896 0.4319
free energy = -0.112432504890E+03 energy without entropy= -0.112432841817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6105130E-04 (-0.1541059E-04)
number of electron 53.9999985 magnetization 1.9028432
augmentation part 2.3947660 magnetization 0.2005163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
0.6376 0.6376 1.6048
free energy = -0.112432565941E+03 energy without entropy= -0.112433823601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7912162E-04 (-0.3086295E-04)
number of electron 53.9999985 magnetization 1.9024126
augmentation part 2.3969133 magnetization 0.2302349
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9660
2.2199 0.7694 0.4373 0.4373
free energy = -0.112432645063E+03 energy without entropy= -0.112429115570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8876352E-04 (-0.1494546E-04)
number of electron 53.9999985 magnetization 1.9024917
augmentation part 2.3953557 magnetization 0.2078141
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9202
2.2467 0.7790 0.7118 0.4317 0.4317
free energy = -0.112432556299E+03 energy without entropy= -0.112432613140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1286451E-03 (-0.2280288E-05)
number of electron 53.9999985 magnetization 1.9025815
augmentation part 2.3952393 magnetization 0.2073327
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
2.2479 0.9611 0.9611 0.6341 0.4299 0.4299
free energy = -0.112432684944E+03 energy without entropy= -0.112432801653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3154720E-04 (-0.4746333E-06)
number of electron 53.9999985 magnetization 1.9026260
augmentation part 2.3953381 magnetization 0.2087947
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
2.3280 1.1534 1.1534 0.4285 0.4285 0.6850 0.6850
free energy = -0.112432716492E+03 energy without entropy= -0.112432602759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 9) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1639444E-04 (-0.1183646E-06)
number of electron 53.9999985 magnetization 1.9026928
augmentation part 2.3953354 magnetization 0.2087977
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0358
2.3954 1.3728 1.3728 0.4288 0.4288 0.9344 0.7246 0.6289
free energy = -0.112432732886E+03 energy without entropy= -0.112432641395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2031791E-04 (-0.7771874E-07)
number of electron 53.9999985 magnetization 1.9027273
augmentation part 2.3953249 magnetization 0.2087720
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0169
2.4342 1.3937 1.3937 0.4288 0.4288 0.8872 0.8872 0.6493 0.6493
free energy = -0.112432753204E+03 energy without entropy= -0.112432677809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8880799E-05 (-0.2645483E-07)
number of electron 53.9999985 magnetization 1.9027273
augmentation part 2.3953249 magnetization 0.2087720
free energy = -0.112432762085E+03 energy without entropy= -0.112432693120E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7326 2 -59.1851 3 -59.4456 4 -59.5497 5 -58.9682
6 -59.6202 7 -42.5257 8 -42.6576 9 -42.4708 10 -41.7668
11 -41.8805 12 -41.8435 13 -42.4525 14 -42.4599 15 -42.4787
16 -41.8366 17 -41.8862 18 -41.9366 19 -80.3145 20 -79.7260
21 -80.3149
E-fermi : -5.6475 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 -25.2747 1.00000
2 -24.7571 1.00000
3 -23.1648 1.00000
4 -19.3580 1.00000
5 -17.2126 1.00000
6 -16.8740 1.00000
7 -16.6378 1.00000
8 -14.6278 1.00000
9 -12.7845 1.00000
10 -11.8876 1.00000
11 -11.5683 1.00000
12 -10.9725 1.00000
13 -10.8114 1.00000
14 -10.6277 1.00000
15 -10.5370 1.00000
16 -10.5202 1.00000
17 -10.4867 1.00000
18 -10.2304 1.00000
19 -9.3224 1.00000
20 -8.3390 1.00000
21 -8.0841 1.00000
22 -7.6616 1.00000
23 -7.3097 1.00000
24 -6.9790 1.00000
25 -6.8211 1.00000
26 -6.7050 1.00000
27 -6.2274 1.00016
28 -5.7828 0.95143
29 -2.0313 -0.00000
30 -0.5880 -0.00000
31 -0.4724 -0.00000
32 -0.1696 0.00000
33 -0.0926 0.00000
34 0.1035 0.00000
35 0.1571 0.00000
36 0.2148 0.00000
37 0.2786 0.00000
38 0.2949 0.00000
39 0.3123 0.00000
40 0.3720 0.00000
41 0.3862 0.00000
42 0.4207 0.00000
43 0.4872 0.00000
44 0.5267 0.00000
45 0.5445 0.00000
46 0.5591 0.00000
47 0.5901 0.00000
48 0.6395 0.00000
49 0.6655 0.00000
50 0.6966 0.00000
51 0.7248 0.00000
52 0.7525 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2456 1.00000
2 -24.7452 1.00000
3 -22.1660 1.00000
4 -19.1973 1.00000
5 -16.8591 1.00000
6 -16.6334 1.00000
7 -16.2764 1.00000
8 -14.5028 1.00000
9 -12.7319 1.00000
10 -11.8226 1.00000
11 -11.5280 1.00000
12 -10.9477 1.00000
13 -10.7951 1.00000
14 -10.6022 1.00000
15 -10.4826 1.00000
16 -10.3012 1.00000
17 -10.2849 1.00000
18 -10.1566 1.00000
19 -8.9634 1.00000
20 -8.0010 1.00000
21 -7.7093 1.00000
22 -7.3496 1.00000
23 -7.1413 1.00000
24 -6.7837 1.00000
25 -6.6616 1.00000
26 -6.0799 1.00458
27 -5.5096 0.04383
28 -3.1745 -0.00000
29 -1.7788 -0.00000
30 -0.4981 -0.00000
31 -0.3238 0.00000
32 -0.1527 0.00000
33 -0.0777 0.00000
34 0.0941 0.00000
35 0.1456 0.00000
36 0.2127 0.00000
37 0.2713 0.00000
38 0.3188 0.00000
39 0.3320 0.00000
40 0.3545 0.00000
41 0.3822 0.00000
42 0.4629 0.00000
43 0.4796 0.00000
44 0.5256 0.00000
45 0.5459 0.00000
46 0.5571 0.00000
47 0.5707 0.00000
48 0.6038 0.00000
49 0.6421 0.00000
50 0.6570 0.00000
51 0.7241 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
19.635 27.402 0.000 -0.001 -0.013 0.001 -0.002 -0.024
27.402 38.246 0.000 -0.002 -0.018 0.001 -0.003 -0.033
0.000 0.000 4.354 0.000 0.000 8.123 0.000 0.000
-0.001 -0.002 0.000 4.356 0.001 0.000 8.126 0.002
-0.013 -0.018 0.000 0.001 4.354 0.000 0.002 8.123
0.001 0.001 8.123 0.000 0.000 15.164 0.000 0.000
-0.002 -0.003 0.000 8.126 0.002 0.000 15.169 0.003
-0.024 -0.033 0.000 0.002 8.123 0.000 0.003 15.163
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.000 0.000 -0.012 -0.000 0.000 -0.022
27.406 38.252 -0.000 0.000 -0.016 -0.001 0.000 -0.030
-0.000 -0.000 4.356 0.001 0.000 8.126 0.001 0.000
0.000 0.000 0.001 4.356 0.001 0.001 8.127 0.002
-0.012 -0.016 0.000 0.001 4.356 0.000 0.002 8.127
-0.000 -0.001 8.126 0.001 0.000 15.168 0.002 0.000
0.000 0.000 0.001 8.127 0.002 0.002 15.170 0.004
-0.022 -0.030 0.000 0.002 8.127 0.000 0.004 15.171
total augmentation occupancy for first ion, spin component: 1
11.597 -5.996 -0.455 0.889 0.072 0.203 -0.399 -0.033
-5.996 3.298 0.314 -0.619 0.046 -0.134 0.264 -0.005
-0.455 0.314 5.308 0.577 -0.090 -1.677 -0.272 0.047
0.889 -0.619 0.577 4.732 0.463 -0.271 -1.438 -0.204
0.072 0.046 -0.090 0.463 6.152 0.048 -0.205 -1.998
0.203 -0.134 -1.677 -0.271 0.048 0.555 0.114 -0.023
-0.399 0.264 -0.272 -1.438 -0.205 0.114 0.459 0.089
-0.033 -0.005 0.047 -0.204 -1.998 -0.023 0.089 0.679
total augmentation occupancy for first ion, spin component: 2
0.025 -0.020 0.009 -0.015 0.026 -0.003 0.005 -0.014
-0.020 0.012 -0.002 -0.001 -0.031 0.001 -0.001 0.012
0.009 -0.002 -0.005 -0.010 -0.002 -0.001 0.004 -0.001
-0.015 -0.001 -0.010 0.021 0.008 0.004 -0.010 -0.002
0.026 -0.031 -0.002 0.008 0.009 -0.001 -0.003 -0.014
-0.003 0.001 -0.001 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.002 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 911.09517 1868.52250 888.58024 100.41654 -235.13058 -162.17518
Hartree 1583.78958 2406.17800 1596.68548 90.31954 -193.46823 -142.34145
E(xc) -214.84608 -214.11434 -214.16533 -0.09682 0.08951 -0.02423
Local -3070.37489 -4838.09751 -3045.15920 -193.03770 419.89554 304.40112
n-local -86.63790 -89.37004 -91.09415 -0.03472 -4.29176 0.33866
augment 14.47026 14.39639 14.21395 -0.05770 1.48997 0.15447
Kinetic 857.63443 847.98532 846.84308 2.70377 11.26686 -0.28554
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9252765 -3.5555263 -3.1517835 0.2129064 -0.1486979 0.0678406
in kB -0.5240824 -0.4747153 -0.4208097 0.0284261 -0.0198534 0.0090577
external PRESSURE = -0.4732025 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.377E+02 -.313E+00 0.274E+02 0.424E+02 -.148E+00 -.266E+02 -.474E+01 0.486E+00 -.701E+00 0.735E-04 -.880E-03 -.121E-02
-.586E+02 0.327E+02 0.134E+03 0.565E+02 -.348E+02 -.132E+03 0.202E+01 0.236E+01 -.107E+01 0.457E-03 -.393E-03 -.129E-02
-.106E+03 -.163E+03 0.626E+02 0.107E+03 0.164E+03 -.624E+02 -.676E+00 -.910E+00 -.111E+00 0.477E-03 0.390E-03 -.107E-02
0.765E+02 0.192E+03 -.874E+02 -.783E+02 -.197E+03 0.915E+02 0.165E+01 0.504E+01 -.409E+01 0.471E-03 -.448E-03 -.120E-02
0.155E+02 -.641E+00 0.138E+01 -.154E+02 0.667E+00 -.142E+01 -.183E-01 -.978E-01 -.254E-01 -.718E-03 -.747E-03 0.942E-04
0.177E+03 -.134E+03 0.298E+02 -.181E+03 0.137E+03 -.323E+02 0.498E+01 -.333E+01 0.259E+01 0.540E-03 -.764E-04 -.574E-03
-.217E+02 0.300E+02 0.739E+02 0.225E+02 -.330E+02 -.787E+02 -.796E+00 0.302E+01 0.475E+01 0.104E-03 -.130E-03 -.284E-03
-.334E+02 -.492E+02 0.525E+02 0.356E+02 0.523E+02 -.571E+02 -.201E+01 -.323E+01 0.435E+01 0.254E-04 0.621E-04 -.261E-03
-.211E+02 -.575E+02 -.402E+02 0.208E+02 0.603E+02 0.455E+02 0.252E+00 -.261E+01 -.524E+01 0.143E-03 0.114E-03 -.182E-03
-.364E+02 0.740E+02 -.140E+02 0.405E+02 -.780E+02 0.145E+02 -.408E+01 0.393E+01 -.416E+00 0.376E-04 -.123E-03 -.272E-03
0.251E+02 0.104E+02 -.738E+02 -.261E+02 -.835E+01 0.788E+02 0.885E+00 -.213E+01 -.506E+01 0.242E-04 -.184E-03 -.192E-03
0.647E+02 0.525E+02 0.117E+02 -.695E+02 -.550E+02 -.135E+02 0.478E+01 0.242E+01 0.178E+01 0.146E-03 -.159E-03 -.162E-03
-.341E+02 0.311E+02 -.171E+01 0.387E+02 -.347E+02 0.195E+01 -.457E+01 0.359E+01 -.242E+00 -.340E-03 -.614E-04 0.143E-04
0.248E+02 -.101E+02 0.444E+02 -.274E+02 0.113E+02 -.496E+02 0.250E+01 -.117E+01 0.513E+01 -.823E-04 -.216E-03 0.193E-03
0.222E+02 -.198E+02 -.420E+02 -.244E+02 0.222E+02 0.471E+02 0.218E+01 -.231E+01 -.493E+01 -.907E-04 -.254E-03 -.146E-03
0.805E+02 0.139E+02 0.405E+01 -.850E+02 -.169E+02 -.430E+01 0.468E+01 0.297E+01 0.217E+00 0.136E-03 -.866E-04 -.744E-04
0.342E+02 -.698E+02 -.351E+02 -.353E+02 0.744E+02 0.382E+02 0.109E+01 -.458E+01 -.312E+01 0.104E-03 0.852E-04 -.823E-04
0.164E+02 -.431E+02 0.631E+02 -.151E+02 0.448E+02 -.682E+02 -.135E+01 -.168E+01 0.512E+01 0.204E-03 0.404E-04 -.246E-03
0.687E+02 0.132E+03 0.202E+03 -.749E+02 -.132E+03 -.237E+03 0.621E+01 0.550E+00 0.353E+02 0.766E-03 -.144E-02 -.145E-02
-.270E+03 0.702E+02 -.180E+03 0.299E+03 -.758E+02 0.198E+03 -.292E+02 0.562E+01 -.172E+02 0.556E-03 -.412E-03 -.189E-02
0.402E+02 -.973E+02 -.216E+03 -.303E+02 0.996E+02 0.248E+03 -.986E+01 -.222E+01 -.330E+02 0.439E-03 -.378E-03 -.127E-02
-----------------------------------------------------------------------------------------------
0.261E+02 -.572E+01 0.160E+02 -.391E-13 0.284E-13 0.568E-13 -.261E+02 0.574E+01 -.160E+02 0.347E-02 -.529E-02 -.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05462 10.01775 10.56443 -0.097418 0.024512 0.158504
6.92492 10.82677 9.10574 -0.061289 0.165710 0.090641
7.34916 12.10084 9.22818 -0.139757 -0.272429 0.100343
4.82779 7.69793 11.00121 -0.074337 0.051986 -0.049459
24.49733 10.00963 9.66943 0.038469 -0.072860 -0.062447
3.96360 11.78832 10.73239 0.069976 -0.093262 0.072481
7.07735 10.25496 8.18501 -0.013083 0.014996 -0.058915
7.73157 12.70355 8.40450 0.147914 -0.057168 -0.193898
7.29643 12.59645 10.19686 -0.054520 0.167185 0.103103
5.61535 6.93613 11.08146 0.030180 -0.081571 0.018204
4.65773 8.13647 12.00155 -0.041881 -0.050622 -0.047882
3.89575 7.22786 10.65428 0.022178 -0.009375 0.020513
25.35130 9.33855 9.71490 0.022143 -0.005337 0.003499
24.03108 10.22849 8.71329 -0.020058 0.020315 -0.046124
24.09456 10.43686 10.58067 -0.040907 0.055697 0.102178
3.03660 11.18870 10.68738 0.134703 -0.078304 -0.032799
3.75389 12.68104 11.34032 0.063778 0.005363 0.012772
4.23800 12.11331 9.71310 -0.081809 -0.001603 0.026019
5.20971 8.69342 10.03898 0.066375 0.178570 0.035950
7.38279 9.71055 11.45231 -0.026089 0.034325 -0.032249
5.03829 11.07155 11.35499 0.055433 0.003872 -0.220435
-----------------------------------------------------------------------------------
total drift: -0.005495 0.011121 -0.016321
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4327620847 eV
energy without entropy= -112.4326931201 energy(sigma->0) = -112.43273910
d Force = 0.9842201E-03[ 0.408E-04, 0.193E-02] d Energy = 0.1023370E-02-0.391E-04
d Force = 0.3356634E+00[ 0.348E+00, 0.323E+00] d Ewald = 0.3356504E+00 0.130E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4247836E-02 (-0.1139507E+00)
number of electron 53.9999989 magnetization 1.9024341
augmentation part 2.3967083 magnetization 0.2126463
free energy = -0.112437001039E+03 energy without entropy= -0.112435629807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1384020E-02 (-0.2399063E-02)
number of electron 53.9999989 magnetization 1.9032484
augmentation part 2.3964203 magnetization 0.1955903
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6752
0.6752
free energy = -0.112438385059E+03 energy without entropy= -0.112440003790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3733919E-03 (-0.1018854E-03)
number of electron 53.9999989 magnetization 1.9035246
augmentation part 2.3971605 magnetization 0.2069898
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8562
1.1378 0.5746
free energy = -0.112438758451E+03 energy without entropy= -0.112438354888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1617772E-04 (-0.3096948E-04)
number of electron 53.9999989 magnetization 1.9028223
augmentation part 2.3974447 magnetization 0.2171213
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9800
1.2569 0.8415 0.8415
free energy = -0.112438774629E+03 energy without entropy= -0.112436827172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3334540E-04 (-0.6063769E-04)
number of electron 53.9999989 magnetization 1.9035550
augmentation part 2.3945460 magnetization 0.1791974
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9689
2.1795 0.8331 0.4315 0.4315
free energy = -0.112438807974E+03 energy without entropy= -0.112443238139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5801841E-04 (-0.2573978E-04)
number of electron 53.9999989 magnetization 1.9037857
augmentation part 2.3962398 magnetization 0.2010305
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9520
2.2818 0.8268 0.7490 0.4512 0.4512
free energy = -0.112438749956E+03 energy without entropy= -0.112439433294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1587592E-03 (-0.6528328E-05)
number of electron 53.9999989 magnetization 1.9038703
augmentation part 2.3969577 magnetization 0.2097152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9625
2.3503 0.9585 0.9585 0.6449 0.4314 0.4314
free energy = -0.112438908715E+03 energy without entropy= -0.112438216207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 8) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.8093417E-04 (-0.6690443E-06)
number of electron 53.9999989 magnetization 1.9039904
augmentation part 2.3968317 magnetization 0.2084103
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0073
2.3926 1.2322 1.2322 0.4353 0.4353 0.6618 0.6618
free energy = -0.112438989649E+03 energy without entropy= -0.112438508664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2999758E-04 (-0.3766522E-06)
number of electron 53.9999989 magnetization 1.9040624
augmentation part 2.3967980 magnetization 0.2080393
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0101
2.4229 1.3360 1.3360 0.4344 0.4344 0.7474 0.7474 0.6221
free energy = -0.112439019647E+03 energy without entropy= -0.112438589478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1229273E-04 (-0.9184047E-07)
number of electron 53.9999989 magnetization 1.9041617
augmentation part 2.3967906 magnetization 0.2079076
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0260
2.4843 1.3814 1.3814 0.9070 0.9070 0.4348 0.4348 0.6794 0.6233
free energy = -0.112439031940E+03 energy without entropy= -0.112438636829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1564944E-04 (-0.6519784E-07)
number of electron 53.9999989 magnetization 1.9042676
augmentation part 2.3967997 magnetization 0.2080663
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.5673 1.7098 1.0575 1.0575 1.0520 1.0520 0.4348 0.4348 0.6821 0.6162
free energy = -0.112439047589E+03 energy without entropy= -0.112438644064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1599192E-04 (-0.3272401E-07)
number of electron 53.9999989 magnetization 1.9043292
augmentation part 2.3967996 magnetization 0.2082525
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0568
2.6051 1.9523 1.1198 1.1198 0.4347 0.4347 0.8764 0.8764 0.9016 0.6893
0.6143
free energy = -0.112439063581E+03 energy without entropy= -0.112438635172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8023928E-05 (-0.1758524E-07)
number of electron 53.9999989 magnetization 1.9043292
augmentation part 2.3967996 magnetization 0.2082525
free energy = -0.112439071605E+03 energy without entropy= -0.112438646452E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7218 2 -59.1772 3 -59.4442 4 -59.5630 5 -58.9613
6 -59.6230 7 -42.5090 8 -42.6046 9 -42.4715 10 -41.7668
11 -41.9010 12 -41.8596 13 -42.4605 14 -42.4541 15 -42.4412
16 -41.8371 17 -41.8739 18 -41.9313 19 -80.3286 20 -79.7189
21 -80.3189
E-fermi : -5.6402 XC(G=0): -0.2724 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2960 1.00000
2 -24.7762 1.00000
3 -23.1618 1.00000
4 -19.3693 1.00000
5 -17.2008 1.00000
6 -16.8847 1.00000
7 -16.6473 1.00000
8 -14.6060 1.00000
9 -12.7935 1.00000
10 -11.8813 1.00000
11 -11.5800 1.00000
12 -10.9811 1.00000
13 -10.8207 1.00000
14 -10.6351 1.00000
15 -10.5240 1.00000
16 -10.5117 1.00000
17 -10.4963 1.00000
18 -10.2451 1.00000
19 -9.3141 1.00000
20 -8.3362 1.00000
21 -8.0878 1.00000
22 -7.6706 1.00000
23 -7.3080 1.00000
24 -6.9783 1.00000
25 -6.8260 1.00000
26 -6.6961 1.00000
27 -6.2354 1.00011
28 -5.7760 0.95243
29 -2.0119 -0.00000
30 -0.5822 -0.00000
31 -0.4704 -0.00000
32 -0.1714 0.00000
33 -0.0894 0.00000
34 0.1017 0.00000
35 0.1640 0.00000
36 0.2201 0.00000
37 0.2926 0.00000
38 0.3083 0.00000
39 0.3145 0.00000
40 0.3717 0.00000
41 0.3909 0.00000
42 0.4250 0.00000
43 0.4885 0.00000
44 0.5306 0.00000
45 0.5481 0.00000
46 0.5631 0.00000
47 0.6030 0.00000
48 0.6387 0.00000
49 0.6745 0.00000
50 0.7004 0.00000
51 0.7296 0.00000
52 0.7663 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2672 1.00000
2 -24.7642 1.00000
3 -22.1665 1.00000
4 -19.2076 1.00000
5 -16.8696 1.00000
6 -16.6428 1.00000
7 -16.2641 1.00000
8 -14.4791 1.00000
9 -12.7411 1.00000
10 -11.8173 1.00000
11 -11.5359 1.00000
12 -10.9562 1.00000
13 -10.8043 1.00000
14 -10.6109 1.00000
15 -10.4921 1.00000
16 -10.2883 1.00000
17 -10.2761 1.00000
18 -10.1698 1.00000
19 -8.9526 1.00000
20 -8.0074 1.00000
21 -7.7159 1.00000
22 -7.3544 1.00000
23 -7.1409 1.00000
24 -6.7825 1.00000
25 -6.6666 1.00000
26 -6.0860 1.00356
27 -5.5023 0.04391
28 -3.1661 -0.00000
29 -1.7596 -0.00000
30 -0.5009 -0.00000
31 -0.3219 -0.00000
32 -0.1580 0.00000
33 -0.0785 0.00000
34 0.0929 0.00000
35 0.1391 0.00000
36 0.2122 0.00000
37 0.2716 0.00000
38 0.3136 0.00000
39 0.3227 0.00000
40 0.3499 0.00000
41 0.3750 0.00000
42 0.4458 0.00000
43 0.4675 0.00000
44 0.5197 0.00000
45 0.5412 0.00000
46 0.5600 0.00000
47 0.5645 0.00000
48 0.6024 0.00000
49 0.6393 0.00000
50 0.6539 0.00000
51 0.7199 0.00000
52 0.7356 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.635 27.401 0.000 -0.001 -0.013 0.000 -0.002 -0.024
27.401 38.245 0.000 -0.002 -0.018 0.001 -0.003 -0.034
0.000 0.000 4.354 0.000 0.000 8.124 0.000 0.000
-0.001 -0.002 0.000 4.356 0.001 0.000 8.126 0.002
-0.013 -0.018 0.000 0.001 4.354 0.000 0.002 8.123
0.000 0.001 8.124 0.000 0.000 15.165 0.000 0.001
-0.002 -0.003 0.000 8.126 0.002 0.000 15.170 0.003
-0.024 -0.034 0.000 0.002 8.123 0.001 0.003 15.164
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.000 0.000 -0.012 -0.001 0.000 -0.022
27.406 38.251 -0.000 0.000 -0.016 -0.001 0.001 -0.030
-0.000 -0.000 4.356 0.001 0.000 8.126 0.001 0.000
0.000 0.000 0.001 4.356 0.001 0.001 8.127 0.002
-0.012 -0.016 0.000 0.001 4.357 0.000 0.002 8.127
-0.001 -0.001 8.126 0.001 0.000 15.169 0.002 0.000
0.000 0.001 0.001 8.127 0.002 0.002 15.171 0.004
-0.022 -0.030 0.000 0.002 8.127 0.000 0.004 15.172
total augmentation occupancy for first ion, spin component: 1
11.694 -6.055 -0.457 0.876 0.041 0.204 -0.394 -0.020
-6.055 3.332 0.314 -0.610 0.066 -0.135 0.261 -0.013
-0.457 0.314 5.363 0.590 -0.089 -1.698 -0.278 0.047
0.876 -0.610 0.590 4.746 0.475 -0.277 -1.443 -0.208
0.041 0.066 -0.089 0.475 6.197 0.048 -0.209 -2.015
0.204 -0.135 -1.698 -0.277 0.048 0.563 0.116 -0.023
-0.394 0.261 -0.278 -1.443 -0.209 0.116 0.461 0.090
-0.020 -0.013 0.047 -0.208 -2.015 -0.023 0.090 0.686
total augmentation occupancy for first ion, spin component: 2
0.027 -0.021 0.009 -0.015 0.027 -0.003 0.005 -0.014
-0.021 0.013 -0.003 -0.001 -0.032 0.001 -0.001 0.012
0.009 -0.003 -0.004 -0.010 -0.002 -0.001 0.004 -0.001
-0.015 -0.001 -0.010 0.022 0.008 0.004 -0.010 -0.002
0.027 -0.032 -0.002 0.008 0.009 -0.001 -0.003 -0.015
-0.003 0.001 -0.001 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 914.19853 1872.03821 885.13233 99.81377 -234.52700 -160.31566
Hartree 1586.40861 2407.99357 1595.26016 90.03042 -193.33072 -141.49937
E(xc) -214.86938 -214.13029 -214.18746 -0.09941 0.08929 -0.02303
Local -3076.09303 -4843.14588 -3040.63326 -192.17878 419.29394 301.91648
n-local -86.58000 -89.28618 -91.10262 -0.03231 -4.25630 0.35739
augment 14.47337 14.39331 14.24122 -0.05247 1.48291 0.14457
Kinetic 857.80533 847.82139 847.07166 2.78738 11.11966 -0.40488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7124329 -3.3717165 -3.2738280 0.2685946 -0.1282084 0.1754955
in kB -0.4956647 -0.4501740 -0.4371044 0.0358613 -0.0171177 0.0234312
external PRESSURE = -0.4609810 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.383E+02 0.563E-01 0.266E+02 0.429E+02 -.513E+00 -.258E+02 -.466E+01 0.541E+00 -.656E+00 -.673E-03 -.996E-03 0.148E-03
-.592E+02 0.331E+02 0.133E+03 0.570E+02 -.354E+02 -.132E+03 0.205E+01 0.230E+01 -.113E+01 -.549E-03 -.745E-03 -.464E-03
-.107E+03 -.164E+03 0.625E+02 0.108E+03 0.165E+03 -.623E+02 -.656E+00 -.807E+00 -.224E+00 -.339E-03 -.602E-04 -.236E-03
0.765E+02 0.192E+03 -.867E+02 -.782E+02 -.197E+03 0.907E+02 0.167E+01 0.504E+01 -.409E+01 -.507E-03 -.945E-03 0.131E-03
0.153E+02 -.115E+01 0.132E+01 -.153E+02 0.124E+01 -.131E+01 -.862E-01 -.861E-01 0.314E-01 -.476E-03 -.508E-03 0.120E-03
0.177E+03 -.134E+03 0.294E+02 -.182E+03 0.138E+03 -.320E+02 0.504E+01 -.333E+01 0.257E+01 -.106E-03 -.468E-03 0.372E-03
-.218E+02 0.300E+02 0.739E+02 0.226E+02 -.329E+02 -.786E+02 -.797E+00 0.300E+01 0.472E+01 -.105E-03 -.224E-03 -.105E-03
-.329E+02 -.487E+02 0.529E+02 0.349E+02 0.517E+02 -.573E+02 -.192E+01 -.313E+01 0.435E+01 -.784E-04 -.323E-04 -.803E-04
-.212E+02 -.579E+02 -.399E+02 0.209E+02 0.607E+02 0.451E+02 0.243E+00 -.268E+01 -.520E+01 -.863E-04 0.290E-04 0.708E-04
-.364E+02 0.739E+02 -.139E+02 0.404E+02 -.779E+02 0.143E+02 -.407E+01 0.391E+01 -.413E+00 -.187E-03 -.145E-03 -.434E-04
0.252E+02 0.105E+02 -.739E+02 -.261E+02 -.845E+01 0.789E+02 0.884E+00 -.213E+01 -.507E+01 -.146E-03 -.196E-03 0.113E-04
0.646E+02 0.527E+02 0.117E+02 -.693E+02 -.552E+02 -.135E+02 0.478E+01 0.245E+01 0.178E+01 0.106E-04 -.157E-03 0.461E-04
-.340E+02 0.313E+02 -.179E+01 0.387E+02 -.349E+02 0.204E+01 -.457E+01 0.362E+01 -.254E+00 -.161E-03 -.785E-04 0.220E-04
0.250E+02 -.100E+02 0.444E+02 -.275E+02 0.112E+02 -.496E+02 0.252E+01 -.116E+01 0.513E+01 -.594E-04 -.141E-03 0.110E-03
0.223E+02 -.196E+02 -.419E+02 -.244E+02 0.219E+02 0.468E+02 0.218E+01 -.227E+01 -.488E+01 -.535E-04 -.172E-03 -.858E-04
0.805E+02 0.143E+02 0.386E+01 -.850E+02 -.173E+02 -.410E+01 0.465E+01 0.303E+01 0.204E+00 0.734E-04 -.205E-03 0.115E-03
0.343E+02 -.697E+02 -.352E+02 -.353E+02 0.742E+02 0.383E+02 0.109E+01 -.455E+01 -.311E+01 0.356E-04 -.104E-03 0.104E-03
0.167E+02 -.431E+02 0.631E+02 -.154E+02 0.448E+02 -.682E+02 -.132E+01 -.168E+01 0.512E+01 -.218E-04 -.994E-04 0.618E-04
0.699E+02 0.132E+03 0.202E+03 -.763E+02 -.133E+03 -.237E+03 0.638E+01 0.416E+00 0.353E+02 -.743E-03 -.233E-02 -.143E-03
-.270E+03 0.708E+02 -.181E+03 0.299E+03 -.765E+02 0.198E+03 -.293E+02 0.566E+01 -.172E+02 -.661E-03 -.793E-03 -.330E-04
0.395E+02 -.985E+02 -.215E+03 -.293E+02 0.101E+03 0.248E+03 -.101E+02 -.236E+01 -.328E+02 -.109E-02 -.113E-02 0.132E-02
-----------------------------------------------------------------------------------------------
0.259E+02 -.576E+01 0.158E+02 0.568E-13 -.142E-13 0.171E-12 -.259E+02 0.578E+01 -.158E+02 -.592E-02 -.950E-02 0.144E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05413 10.01684 10.56721 -0.046306 0.082835 0.160932
6.92757 10.82675 9.11294 -0.076201 -0.014801 0.010539
7.35069 12.09792 9.23192 -0.052530 -0.005424 -0.049006
4.82644 7.69912 10.99858 -0.022215 0.029998 -0.066126
24.50019 10.01104 9.66786 -0.057904 0.001396 0.043180
3.96342 11.78921 10.73330 0.045490 -0.059201 0.063028
7.08115 10.25436 8.19042 -0.024757 0.041090 -0.004298
7.72553 12.69597 8.39437 0.106715 -0.129039 -0.043925
7.29965 12.60557 10.19527 -0.050082 0.134594 0.085091
5.61581 6.93737 11.07813 0.014419 -0.046290 0.009994
4.65678 8.13574 11.99869 -0.052152 -0.045893 -0.018925
3.89659 7.22488 10.65243 0.010895 0.009145 0.004101
25.35049 9.33788 9.71503 0.064354 -0.034497 0.000141
24.03029 10.22775 8.71303 -0.013001 0.019135 -0.049824
24.09333 10.43664 10.58212 0.006000 0.012248 0.005437
3.04194 11.18178 10.69092 0.102147 -0.053023 -0.034378
3.75242 12.68248 11.34309 0.062796 -0.043204 -0.015816
4.23255 12.11509 9.71274 -0.084723 0.005371 0.026612
5.20696 8.69954 10.03935 0.004192 0.054274 0.025957
7.38098 9.70729 11.45459 -0.018726 0.028455 -0.019240
5.04088 11.07588 11.34898 0.081591 0.012831 -0.133472
-----------------------------------------------------------------------------------
total drift: -0.004339 0.011640 -0.023732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4390716049 eV
energy without entropy= -112.4386464519 energy(sigma->0) = -112.43892989
d Force = 0.6298463E-02[ 0.395E-02, 0.865E-02] d Energy = 0.6309520E-02-0.111E-04
d Force =-0.3171213E+01[-0.314E+01,-0.320E+01] d Ewald =-0.3171206E+01-0.667E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006310 1 .order -0.006298 -0.008648 -0.003949
(g-gl).g = 0.221E-01 g.g = 0.236E-01 gl.gl = 0.380E-01
g(Force) = 0.236E-01 g(Stress)= 0.000E+00 ortho = 0.253E-03
gamma = 0.58226
trial = 0.36344
opt step = 0.66886 (harmonic = 0.66886) maximal distance =0.01678096
next E = -112.440720 (d E = -0.00796)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2139410E-03 (-0.8050058E-01)
number of electron 53.9999996 magnetization 1.9042767
augmentation part 2.3979060 magnetization 0.2112563
free energy = -0.112439277522E+03 energy without entropy= -0.112437906523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9651935E-03 (-0.1694233E-02)
number of electron 53.9999996 magnetization 1.9049653
augmentation part 2.3976957 magnetization 0.1975745
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
0.6856
free energy = -0.112440242715E+03 energy without entropy= -0.112441238497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2607591E-03 (-0.7058691E-04)
number of electron 53.9999996 magnetization 1.9051730
augmentation part 2.3983172 magnetization 0.2073640
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
1.1320 0.5726
free energy = -0.112440503474E+03 energy without entropy= -0.112439822432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3066506E-05 (-0.2221261E-04)
number of electron 53.9999996 magnetization 1.9046480
augmentation part 2.3984508 magnetization 0.2143813
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0244
0.8388 0.8388 1.3957
free energy = -0.112440506541E+03 energy without entropy= -0.112438754818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1217375E-04 (-0.4116927E-04)
number of electron 53.9999996 magnetization 1.9052556
augmentation part 2.3960886 magnetization 0.1832305
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9676
2.1815 0.8354 0.4267 0.4267
free energy = -0.112440518715E+03 energy without entropy= -0.112443939429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3951472E-04 (-0.1819655E-04)
number of electron 53.9999996 magnetization 1.9054464
augmentation part 2.3975514 magnetization 0.2023505
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9508
2.2818 0.7854 0.7828 0.4519 0.4519
free energy = -0.112440479200E+03 energy without entropy= -0.112440695400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1253787E-03 (-0.4340139E-05)
number of electron 53.9999996 magnetization 1.9055237
augmentation part 2.3981293 magnetization 0.2093144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9633
2.3491 0.9614 0.9614 0.6460 0.4310 0.4310
free energy = -0.112440604579E+03 energy without entropy= -0.112439727591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 8) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.5918653E-04 (-0.4831220E-06)
number of electron 53.9999996 magnetization 1.9056317
augmentation part 2.3980221 magnetization 0.2082071
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0061
2.3928 1.2287 1.2287 0.4352 0.4352 0.6609 0.6609
free energy = -0.112440663765E+03 energy without entropy= -0.112439968724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2331473E-04 (-0.2648812E-06)
number of electron 53.9999996 magnetization 1.9056975
augmentation part 2.3979941 magnetization 0.2078869
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
2.4228 1.3277 1.3277 0.4343 0.4343 0.7458 0.7458 0.6231
free energy = -0.112440687080E+03 energy without entropy= -0.112440039512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9098230E-05 (-0.6586491E-07)
number of electron 53.9999996 magnetization 1.9056975
augmentation part 2.3979941 magnetization 0.2078869
free energy = -0.112440696178E+03 energy without entropy= -0.112440081129E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7129 2 -59.1711 3 -59.4440 4 -59.5739 5 -58.9554
6 -59.6257 7 -42.4956 8 -42.5602 9 -42.4714 10 -41.7666
11 -41.9181 12 -41.8727 13 -42.4671 14 -42.4492 15 -42.4100
16 -41.8375 17 -41.8641 18 -41.9271 19 -80.3405 20 -79.7132
21 -80.3220
E-fermi : -5.6340 XC(G=0): -0.2708 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3136 1.00000
2 -24.7918 1.00000
3 -23.1594 1.00000
4 -19.3790 1.00000
5 -17.1909 1.00000
6 -16.8940 1.00000
7 -16.6546 1.00000
8 -14.5877 1.00000
9 -12.8010 1.00000
10 -11.8765 1.00000
11 -11.5891 1.00000
12 -10.9882 1.00000
13 -10.8286 1.00000
14 -10.6412 1.00000
15 -10.5269 1.00000
16 -10.5038 1.00000
17 -10.4904 1.00000
18 -10.2572 1.00000
19 -9.3067 1.00000
20 -8.3341 1.00000
21 -8.0914 1.00000
22 -7.6780 1.00000
23 -7.3073 1.00000
24 -6.9778 1.00000
25 -6.8296 1.00000
26 -6.6881 1.00000
27 -6.2418 1.00008
28 -5.7704 0.95332
29 -1.9961 -0.00000
30 -0.5776 -0.00000
31 -0.4697 -0.00000
32 -0.1720 0.00000
33 -0.0848 0.00000
34 0.1016 0.00000
35 0.1651 0.00000
36 0.2217 0.00000
37 0.2972 0.00000
38 0.3121 0.00000
39 0.3168 0.00000
40 0.3732 0.00000
41 0.3945 0.00000
42 0.4280 0.00000
43 0.4903 0.00000
44 0.5376 0.00000
45 0.5518 0.00000
46 0.5670 0.00000
47 0.6076 0.00000
48 0.6408 0.00000
49 0.6752 0.00000
50 0.6982 0.00000
51 0.7309 0.00000
52 0.7658 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2851 1.00000
2 -24.7798 1.00000
3 -22.1670 1.00000
4 -19.2164 1.00000
5 -16.8788 1.00000
6 -16.6502 1.00000
7 -16.2537 1.00000
8 -14.4593 1.00000
9 -12.7488 1.00000
10 -11.8136 1.00000
11 -11.5415 1.00000
12 -10.9633 1.00000
13 -10.8121 1.00000
14 -10.6181 1.00000
15 -10.4995 1.00000
16 -10.2911 1.00000
17 -10.2550 1.00000
18 -10.1807 1.00000
19 -8.9433 1.00000
20 -8.0130 1.00000
21 -7.7214 1.00000
22 -7.3585 1.00000
23 -7.1415 1.00000
24 -6.7805 1.00000
25 -6.6707 1.00000
26 -6.0912 1.00286
27 -5.4961 0.04374
28 -3.1590 -0.00000
29 -1.7438 -0.00000
30 -0.5040 -0.00000
31 -0.3201 -0.00000
32 -0.1625 0.00000
33 -0.0812 0.00000
34 0.0916 0.00000
35 0.1382 0.00000
36 0.2129 0.00000
37 0.2721 0.00000
38 0.3125 0.00000
39 0.3224 0.00000
40 0.3475 0.00000
41 0.3737 0.00000
42 0.4444 0.00000
43 0.4654 0.00000
44 0.5201 0.00000
45 0.5391 0.00000
46 0.5590 0.00000
47 0.5623 0.00000
48 0.6029 0.00000
49 0.6418 0.00000
50 0.6568 0.00000
51 0.7191 0.00000
52 0.7360 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.635 27.401 0.000 -0.001 -0.013 0.000 -0.002 -0.024
27.401 38.245 0.000 -0.002 -0.018 0.000 -0.003 -0.034
0.000 0.000 4.355 0.000 0.000 8.124 0.000 0.000
-0.001 -0.002 0.000 4.356 0.001 0.000 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
0.000 0.000 8.124 0.000 0.000 15.165 0.001 0.001
-0.002 -0.003 0.000 8.127 0.002 0.001 15.170 0.003
-0.024 -0.034 0.000 0.002 8.124 0.001 0.003 15.165
pseudopotential strength for first ion, spin component: 2
19.638 27.405 -0.000 0.000 -0.012 -0.001 0.001 -0.022
27.405 38.250 -0.001 0.000 -0.016 -0.001 0.001 -0.031
-0.000 -0.001 4.356 0.001 0.000 8.126 0.001 0.000
0.000 0.000 0.001 4.357 0.001 0.001 8.127 0.002
-0.012 -0.016 0.000 0.001 4.357 0.000 0.002 8.128
-0.001 -0.001 8.126 0.001 0.000 15.170 0.002 0.000
0.001 0.001 0.001 8.127 0.002 0.002 15.172 0.004
-0.022 -0.031 0.000 0.002 8.128 0.000 0.004 15.172
total augmentation occupancy for first ion, spin component: 1
11.776 -6.104 -0.457 0.864 0.014 0.204 -0.389 -0.010
-6.104 3.361 0.314 -0.603 0.082 -0.135 0.259 -0.019
-0.457 0.314 5.410 0.601 -0.089 -1.716 -0.282 0.047
0.864 -0.603 0.601 4.757 0.485 -0.281 -1.448 -0.212
0.014 0.082 -0.089 0.485 6.235 0.048 -0.213 -2.030
0.204 -0.135 -1.716 -0.281 0.048 0.570 0.118 -0.023
-0.389 0.259 -0.282 -1.448 -0.213 0.118 0.463 0.092
-0.010 -0.019 0.047 -0.212 -2.030 -0.023 0.092 0.691
total augmentation occupancy for first ion, spin component: 2
0.028 -0.022 0.010 -0.016 0.028 -0.003 0.005 -0.015
-0.022 0.013 -0.003 -0.001 -0.032 0.001 -0.001 0.012
0.010 -0.003 -0.004 -0.011 -0.002 -0.002 0.004 -0.001
-0.016 -0.001 -0.011 0.023 0.008 0.004 -0.011 -0.002
0.028 -0.032 -0.002 0.008 0.010 -0.001 -0.003 -0.015
-0.003 0.001 -0.002 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.015 0.012 -0.001 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 916.80747 1874.98599 882.19962 99.31447 -234.02403 -158.74459
Hartree 1588.59818 2409.49660 1594.04398 89.78560 -193.21366 -140.78930
E(xc) -214.88755 -214.14222 -214.20480 -0.10158 0.08912 -0.02202
Local -3080.88620 -4847.35227 -3036.78501 -191.45952 418.78834 299.81760
n-local -86.52657 -89.21050 -91.10353 -0.03040 -4.22520 0.37367
augment 14.47574 14.39004 14.26390 -0.04819 1.47729 0.13617
Kinetic 857.94354 847.67376 847.25658 2.85607 10.99955 -0.50618
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5312349 -3.2144561 -3.3851076 0.3164472 -0.1085895 0.2653529
in kB -0.4714720 -0.4291774 -0.4519619 0.0422504 -0.0144983 0.0354285
external PRESSURE = -0.4508704 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.387E+02 0.368E+00 0.258E+02 0.433E+02 -.822E+00 -.251E+02 -.459E+01 0.588E+00 -.618E+00 -.108E-02 -.127E-02 0.132E-02
-.596E+02 0.334E+02 0.133E+03 0.575E+02 -.358E+02 -.132E+03 0.208E+01 0.225E+01 -.117E+01 -.570E-03 -.145E-02 0.687E-03
-.108E+03 -.164E+03 0.624E+02 0.109E+03 0.165E+03 -.622E+02 -.641E+00 -.718E+00 -.317E+00 -.719E-03 -.107E-02 0.421E-03
0.765E+02 0.193E+03 -.860E+02 -.781E+02 -.198E+03 0.900E+02 0.169E+01 0.505E+01 -.408E+01 -.107E-02 -.147E-02 0.928E-03
0.151E+02 -.158E+01 0.127E+01 -.151E+02 0.172E+01 -.122E+01 -.144E+00 -.778E-01 0.793E-01 -.318E-03 -.795E-03 -.503E-04
0.178E+03 -.135E+03 0.291E+02 -.183E+03 0.138E+03 -.316E+02 0.508E+01 -.333E+01 0.256E+01 0.733E-03 -.189E-02 0.148E-02
-.219E+02 0.300E+02 0.738E+02 0.227E+02 -.329E+02 -.785E+02 -.797E+00 0.298E+01 0.470E+01 -.129E-03 -.405E-03 0.112E-04
-.325E+02 -.483E+02 0.533E+02 0.344E+02 0.512E+02 -.575E+02 -.186E+01 -.306E+01 0.434E+01 -.102E-03 -.495E-04 -.111E-03
-.212E+02 -.583E+02 -.396E+02 0.209E+02 0.611E+02 0.448E+02 0.235E+00 -.273E+01 -.516E+01 -.182E-03 -.989E-04 0.335E-03
-.364E+02 0.738E+02 -.138E+02 0.404E+02 -.778E+02 0.142E+02 -.406E+01 0.390E+01 -.409E+00 -.450E-03 -.306E-04 -.240E-04
0.252E+02 0.106E+02 -.739E+02 -.261E+02 -.853E+01 0.790E+02 0.884E+00 -.212E+01 -.509E+01 -.170E-03 -.218E-03 -.124E-03
0.644E+02 0.529E+02 0.118E+02 -.692E+02 -.553E+02 -.136E+02 0.477E+01 0.248E+01 0.177E+01 0.185E-03 -.103E-03 0.204E-03
-.340E+02 0.314E+02 -.185E+01 0.386E+02 -.351E+02 0.211E+01 -.458E+01 0.365E+01 -.265E+00 -.870E-04 -.172E-03 0.142E-04
0.251E+02 -.994E+01 0.443E+02 -.276E+02 0.111E+02 -.495E+02 0.254E+01 -.116E+01 0.512E+01 -.885E-04 -.174E-03 0.234E-04
0.223E+02 -.195E+02 -.418E+02 -.244E+02 0.217E+02 0.466E+02 0.217E+01 -.224E+01 -.485E+01 -.933E-04 -.172E-03 0.825E-05
0.804E+02 0.146E+02 0.369E+01 -.850E+02 -.177E+02 -.392E+01 0.463E+01 0.307E+01 0.193E+00 0.228E-03 -.419E-03 0.295E-03
0.343E+02 -.696E+02 -.352E+02 -.354E+02 0.740E+02 0.383E+02 0.109E+01 -.453E+01 -.310E+01 0.126E-03 -.265E-03 0.286E-03
0.169E+02 -.432E+02 0.632E+02 -.157E+02 0.449E+02 -.683E+02 -.130E+01 -.168E+01 0.512E+01 0.375E-04 -.270E-03 0.191E-03
0.709E+02 0.132E+03 0.202E+03 -.774E+02 -.133E+03 -.237E+03 0.653E+01 0.302E+00 0.352E+02 -.151E-02 -.177E-02 0.191E-02
-.270E+03 0.714E+02 -.181E+03 0.299E+03 -.770E+02 0.199E+03 -.293E+02 0.570E+01 -.172E+02 -.268E-02 -.165E-02 0.675E-03
0.388E+02 -.994E+02 -.214E+03 -.285E+02 0.102E+03 0.247E+03 -.102E+02 -.249E+01 -.325E+02 -.670E-03 -.213E-02 0.131E-02
-----------------------------------------------------------------------------------------------
0.258E+02 -.580E+01 0.157E+02 0.284E-13 -.711E-13 0.568E-13 -.258E+02 0.583E+01 -.157E+02 -.861E-02 -.159E-01 0.978E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05371 10.01608 10.56955 -0.003004 0.132003 0.162642
6.92980 10.82674 9.11900 -0.087556 -0.165516 -0.055201
7.35198 12.09546 9.23506 0.019301 0.222263 -0.173205
4.82531 7.70012 10.99637 0.020213 0.010398 -0.080574
24.50259 10.01223 9.66654 -0.139095 0.062012 0.130836
3.96327 11.78996 10.73407 0.023675 -0.032683 0.053918
7.08436 10.25386 8.19496 -0.034637 0.062462 0.041278
7.72046 12.68960 8.38587 0.073897 -0.187945 0.084425
7.30235 12.61323 10.19393 -0.046192 0.105379 0.066970
5.61620 6.93842 11.07534 0.001296 -0.016793 0.003168
4.65598 8.13513 11.99628 -0.060706 -0.041921 0.005457
3.89729 7.22238 10.65087 0.001563 0.024748 -0.009756
25.34980 9.33732 9.71513 0.099663 -0.059337 -0.002585
24.02963 10.22714 8.71282 -0.006963 0.018069 -0.052708
24.09229 10.43646 10.58333 0.045422 -0.023260 -0.074911
3.04643 11.17597 10.69389 0.075939 -0.030800 -0.035714
3.75119 12.68369 11.34543 0.062258 -0.083749 -0.039746
4.22797 12.11658 9.71244 -0.087464 0.010945 0.027647
5.20465 8.70468 10.03965 -0.048603 -0.052927 0.018274
7.37946 9.70455 11.45651 -0.012860 0.024169 -0.009035
5.04306 11.07951 11.34394 0.103854 0.022483 -0.061180
-----------------------------------------------------------------------------------
total drift: -0.004229 0.012180 -0.027961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4406961782 eV
energy without entropy= -112.4400811292 energy(sigma->0) = -112.44049116
d Force = 0.1635181E-02[-0.481E-04, 0.332E-02] d Energy = 0.1624573E-02 0.106E-04
d Force =-0.2624038E+01[-0.261E+01,-0.264E+01] d Ewald =-0.2624034E+01-0.479E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2311418E-02 (-0.1163089E+00)
number of electron 54.0000007 magnetization 1.9045369
augmentation part 2.4004160 magnetization 0.2235202
free energy = -0.112442998498E+03 energy without entropy= -0.112439249272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8748072E-03 (-0.2740624E-02)
number of electron 54.0000007 magnetization 1.9057474
augmentation part 2.3979201 magnetization 0.1775952
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4390
0.4390
free energy = -0.112443873305E+03 energy without entropy= -0.112448108110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8106298E-03 (-0.1834886E-03)
number of electron 54.0000007 magnetization 1.9064418
augmentation part 2.3995458 magnetization 0.2002659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7667
1.0192 0.5142
free energy = -0.112444683935E+03 energy without entropy= -0.112444946129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8565336E-04 (-0.8680446E-04)
number of electron 54.0000007 magnetization 1.9054020
augmentation part 2.4017482 magnetization 0.2360461
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7651
1.1896 0.5529 0.5529
free energy = -0.112444769589E+03 energy without entropy= -0.112439519399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.8558735E-04 (-0.8239572E-04)
number of electron 54.0000007 magnetization 1.9060588
augmentation part 2.3978168 magnetization 0.1838292
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9321
2.0373 0.8429 0.4241 0.4241
free energy = -0.112444684001E+03 energy without entropy= -0.112447808058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1486242E-03 (-0.2319251E-04)
number of electron 54.0000007 magnetization 1.9062554
augmentation part 2.3992763 magnetization 0.2015853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9557
2.2844 0.8208 0.8208 0.4263 0.4263
free energy = -0.112444832625E+03 energy without entropy= -0.112444955714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1109234E-03 (-0.6072483E-05)
number of electron 54.0000007 magnetization 1.9063584
augmentation part 2.3998303 magnetization 0.2074815
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
2.4099 0.9763 0.9763 0.4233 0.4233 0.6426
free energy = -0.112444943549E+03 energy without entropy= -0.112444148848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5655317E-04 (-0.4055118E-06)
number of electron 54.0000007 magnetization 1.9064629
augmentation part 2.3997691 magnetization 0.2077039
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
2.4219 1.0618 1.0618 0.4250 0.4250 0.6596 0.6596
free energy = -0.112445000102E+03 energy without entropy= -0.112444184035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2544286E-04 (-0.3333392E-06)
number of electron 54.0000007 magnetization 1.9065392
augmentation part 2.3996698 magnetization 0.2073061
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0157
2.4436 1.2736 1.2736 0.4248 0.4248 0.8232 0.8232 0.6388
free energy = -0.112445025545E+03 energy without entropy= -0.112444275046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1785412E-04 (-0.1122283E-06)
number of electron 54.0000007 magnetization 1.9066136
augmentation part 2.3996773 magnetization 0.2071839
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0250
2.5000 1.4173 1.4173 0.8626 0.8626 0.4248 0.4248 0.6852 0.6311
free energy = -0.112445043399E+03 energy without entropy= -0.112444321646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1534327E-04 (-0.5617962E-07)
number of electron 54.0000007 magnetization 1.9067044
augmentation part 2.3996943 magnetization 0.2074252
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
2.5204 1.5662 1.5662 0.4248 0.4248 0.9252 0.9252 0.9462 0.6937 0.6230
free energy = -0.112445058742E+03 energy without entropy= -0.112444311821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1622902E-04 (-0.2859346E-07)
number of electron 54.0000007 magnetization 1.9068128
augmentation part 2.3996994 magnetization 0.2076204
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.5326 1.7857 1.7857 1.1925 0.4248 0.4248 0.8879 0.8879 0.8591 0.6828
0.6206
free energy = -0.112445074971E+03 energy without entropy= -0.112444313159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1547275E-04 (-0.3174836E-07)
number of electron 54.0000007 magnetization 1.9068472
augmentation part 2.3996961 magnetization 0.2075989
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
2.6217 1.9452 1.4426 1.4426 0.4248 0.4248 0.8759 0.8759 1.0895 0.8772
0.6652 0.6217
free energy = -0.112445090444E+03 energy without entropy= -0.112444336423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4322937E-05 (-0.1022345E-07)
number of electron 54.0000007 magnetization 1.9068472
augmentation part 2.3996961 magnetization 0.2075989
free energy = -0.112445094767E+03 energy without entropy= -0.112444338350E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6974 2 -59.1687 3 -59.4534 4 -59.5688 5 -58.9560
6 -59.6364 7 -42.5077 8 -42.5866 9 -42.4472 10 -41.7469
11 -41.9075 12 -41.8714 13 -42.4307 14 -42.4307 15 -42.4317
16 -41.8533 17 -41.8786 18 -41.9242 19 -80.3325 20 -79.7060
21 -80.3496
E-fermi : -5.6311 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 -25.3405 1.00000
2 -24.8194 1.00000
3 -23.1616 1.00000
4 -19.3557 1.00000
5 -17.1801 1.00000
6 -16.9084 1.00000
7 -16.6579 1.00000
8 -14.5885 1.00000
9 -12.8143 1.00000
10 -11.8787 1.00000
11 -11.6108 1.00000
12 -10.9850 1.00000
13 -10.8440 1.00000
14 -10.6471 1.00000
15 -10.5146 1.00000
16 -10.5007 1.00000
17 -10.4984 1.00000
18 -10.2423 1.00000
19 -9.3133 1.00000
20 -8.3333 1.00000
21 -8.0866 1.00000
22 -7.6783 1.00000
23 -7.3025 1.00000
24 -6.9709 1.00000
25 -6.8354 1.00000
26 -6.6879 1.00000
27 -6.2452 1.00006
28 -5.7676 0.95365
29 -2.0142 -0.00000
30 -0.5861 -0.00000
31 -0.4748 -0.00000
32 -0.1739 0.00000
33 -0.0970 0.00000
34 0.1030 0.00000
35 0.1617 0.00000
36 0.2239 0.00000
37 0.2881 0.00000
38 0.3054 0.00000
39 0.3103 0.00000
40 0.3650 0.00000
41 0.3894 0.00000
42 0.4321 0.00000
43 0.4877 0.00000
44 0.5353 0.00000
45 0.5521 0.00000
46 0.5666 0.00000
47 0.6006 0.00000
48 0.6407 0.00000
49 0.6691 0.00000
50 0.6944 0.00000
51 0.7319 0.00000
52 0.7598 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3126 1.00000
2 -24.8072 1.00000
3 -22.1758 1.00000
4 -19.1904 1.00000
5 -16.8931 1.00000
6 -16.6533 1.00000
7 -16.2426 1.00000
8 -14.4580 1.00000
9 -12.7632 1.00000
10 -11.8168 1.00000
11 -11.5615 1.00000
12 -10.9613 1.00000
13 -10.8275 1.00000
14 -10.6250 1.00000
15 -10.5101 1.00000
16 -10.2652 1.00000
17 -10.2631 1.00000
18 -10.1628 1.00000
19 -8.9494 1.00000
20 -8.0174 1.00000
21 -7.7212 1.00000
22 -7.3467 1.00000
23 -7.1400 1.00000
24 -6.7857 1.00000
25 -6.6766 1.00000
26 -6.0951 1.00249
27 -5.4932 0.04380
28 -3.1556 -0.00000
29 -1.7559 -0.00000
30 -0.5034 -0.00000
31 -0.3227 -0.00000
32 -0.1563 0.00000
33 -0.0841 0.00000
34 0.0960 0.00000
35 0.1382 0.00000
36 0.2117 0.00000
37 0.2748 0.00000
38 0.3127 0.00000
39 0.3239 0.00000
40 0.3578 0.00000
41 0.3754 0.00000
42 0.4458 0.00000
43 0.4691 0.00000
44 0.5192 0.00000
45 0.5357 0.00000
46 0.5553 0.00000
47 0.5619 0.00000
48 0.6110 0.00000
49 0.6489 0.00000
50 0.6518 0.00000
51 0.7221 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
19.634 27.400 0.000 -0.001 -0.013 0.000 -0.001 -0.024
27.400 38.243 0.000 -0.001 -0.018 0.001 -0.002 -0.034
0.000 0.000 4.355 0.000 0.000 8.124 0.000 0.000
-0.001 -0.001 0.000 4.356 0.001 0.000 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
0.000 0.001 8.124 0.000 0.000 15.166 0.001 0.000
-0.001 -0.002 0.000 8.127 0.002 0.001 15.171 0.003
-0.024 -0.034 0.000 0.002 8.124 0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.000 0.001 -0.012 -0.001 0.001 -0.022
27.404 38.249 -0.000 0.001 -0.016 -0.001 0.002 -0.031
-0.000 -0.000 4.356 0.001 -0.000 8.127 0.001 -0.000
0.001 0.001 0.001 4.357 0.001 0.001 8.128 0.002
-0.012 -0.016 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.001 -0.001 8.127 0.001 -0.000 15.171 0.003 -0.000
0.001 0.002 0.001 8.128 0.002 0.003 15.172 0.004
-0.022 -0.031 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.893 -6.175 -0.391 0.889 -0.005 0.178 -0.399 -0.002
-6.175 3.401 0.272 -0.618 0.094 -0.119 0.265 -0.023
-0.391 0.272 5.456 0.616 -0.145 -1.734 -0.288 0.068
0.889 -0.618 0.616 4.785 0.480 -0.287 -1.459 -0.210
-0.005 0.094 -0.145 0.480 6.300 0.069 -0.211 -2.054
0.178 -0.119 -1.734 -0.287 0.069 0.577 0.120 -0.031
-0.399 0.265 -0.288 -1.459 -0.211 0.120 0.466 0.091
-0.002 -0.023 0.068 -0.210 -2.054 -0.031 0.091 0.700
total augmentation occupancy for first ion, spin component: 2
0.029 -0.022 0.010 -0.016 0.028 -0.003 0.005 -0.015
-0.022 0.014 -0.003 -0.001 -0.032 0.001 -0.001 0.012
0.010 -0.003 -0.004 -0.011 -0.002 -0.002 0.004 -0.001
-0.016 -0.001 -0.011 0.023 0.008 0.004 -0.011 -0.002
0.028 -0.032 -0.002 0.008 0.010 -0.001 -0.003 -0.015
-0.003 0.001 -0.002 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.015 0.012 -0.001 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 919.90359 1877.15446 879.80878 97.37221 -233.63452 -157.85920
Hartree 1590.74269 2411.45441 1592.69510 89.56473 -192.94243 -139.91651
E(xc) -214.91017 -214.15902 -214.22597 -0.09967 0.08689 -0.02143
Local -3086.01311 -4851.57347 -3033.14571 -189.52753 418.15863 298.04681
n-local -86.42207 -89.19180 -91.16124 -0.17772 -4.16859 0.41058
augment 14.48237 14.39873 14.30370 -0.03425 1.46971 0.12810
Kinetic 857.93422 847.57507 847.52728 3.10387 10.88154 -0.67029
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3383328 -3.3974628 -3.2538993 0.2016323 -0.1487498 0.1180594
in kB -0.4457168 -0.4536115 -0.4344436 0.0269209 -0.0198603 0.0157627
external PRESSURE = -0.4445906 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.391E+02 0.134E+01 0.249E+02 0.437E+02 -.171E+01 -.242E+02 -.456E+01 0.400E+00 -.711E+00 -.490E-03 0.337E-03 0.387E-03
-.605E+02 0.329E+02 0.132E+03 0.583E+02 -.351E+02 -.131E+03 0.218E+01 0.238E+01 -.120E+01 -.330E-03 0.412E-03 0.101E-03
-.108E+03 -.164E+03 0.620E+02 0.109E+03 0.165E+03 -.617E+02 -.690E+00 -.790E+00 -.284E+00 -.460E-03 0.868E-04 0.299E-03
0.764E+02 0.193E+03 -.855E+02 -.780E+02 -.198E+03 0.895E+02 0.168E+01 0.504E+01 -.402E+01 -.296E-03 0.433E-03 0.303E-03
0.148E+02 -.169E+01 0.146E+01 -.148E+02 0.179E+01 -.148E+01 -.100E+00 -.152E+00 0.155E-01 -.137E-03 -.287E-03 -.163E-04
0.179E+03 -.135E+03 0.285E+02 -.184E+03 0.139E+03 -.310E+02 0.518E+01 -.334E+01 0.250E+01 -.302E-03 0.411E-03 0.586E-03
-.221E+02 0.299E+02 0.739E+02 0.229E+02 -.329E+02 -.787E+02 -.815E+00 0.298E+01 0.474E+01 -.466E-04 0.655E-04 -.872E-05
-.323E+02 -.479E+02 0.539E+02 0.343E+02 0.508E+02 -.583E+02 -.184E+01 -.302E+01 0.443E+01 -.799E-04 0.149E-04 0.904E-05
-.212E+02 -.584E+02 -.392E+02 0.209E+02 0.611E+02 0.442E+02 0.233E+00 -.273E+01 -.508E+01 -.137E-03 0.404E-04 0.111E-03
-.363E+02 0.738E+02 -.137E+02 0.404E+02 -.777E+02 0.141E+02 -.405E+01 0.389E+01 -.415E+00 -.842E-04 0.614E-04 0.402E-04
0.253E+02 0.108E+02 -.739E+02 -.262E+02 -.872E+01 0.790E+02 0.888E+00 -.210E+01 -.509E+01 -.108E-03 0.146E-03 0.115E-03
0.643E+02 0.531E+02 0.117E+02 -.691E+02 -.556E+02 -.135E+02 0.477E+01 0.250E+01 0.176E+01 -.642E-04 0.686E-04 0.739E-04
-.338E+02 0.314E+02 -.178E+01 0.383E+02 -.350E+02 0.203E+01 -.452E+01 0.362E+01 -.253E+00 -.452E-04 -.466E-04 0.617E-05
0.250E+02 -.979E+01 0.443E+02 -.276E+02 0.109E+02 -.494E+02 0.253E+01 -.113E+01 0.510E+01 -.316E-04 -.638E-04 0.147E-04
0.224E+02 -.194E+02 -.419E+02 -.245E+02 0.217E+02 0.468E+02 0.219E+01 -.225E+01 -.488E+01 -.401E-04 -.563E-04 0.132E-04
0.805E+02 0.150E+02 0.359E+01 -.850E+02 -.181E+02 -.381E+01 0.462E+01 0.312E+01 0.195E+00 0.201E-04 0.778E-04 0.165E-03
0.344E+02 -.696E+02 -.353E+02 -.355E+02 0.740E+02 0.384E+02 0.109E+01 -.454E+01 -.310E+01 0.164E-05 0.184E-04 0.157E-03
0.173E+02 -.432E+02 0.633E+02 -.161E+02 0.449E+02 -.683E+02 -.126E+01 -.168E+01 0.513E+01 -.575E-04 0.678E-04 0.157E-03
0.716E+02 0.132E+03 0.202E+03 -.782E+02 -.132E+03 -.237E+03 0.656E+01 -.295E-01 0.353E+02 -.264E-03 0.304E-03 0.429E-03
-.270E+03 0.720E+02 -.182E+03 0.300E+03 -.779E+02 0.199E+03 -.294E+02 0.583E+01 -.172E+02 -.623E-03 0.912E-03 0.398E-03
0.381E+02 -.101E+03 -.213E+03 -.277E+02 0.104E+03 0.246E+03 -.104E+02 -.275E+01 -.322E+02 -.107E-02 0.604E-03 0.164E-02
-----------------------------------------------------------------------------------------------
0.257E+02 -.524E+01 0.153E+02 -.121E-12 0.568E-13 -.284E-13 -.257E+02 0.524E+01 -.153E+02 -.465E-02 0.361E-02 0.498E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05320 10.01795 10.57545 0.037321 0.027818 0.022986
6.93046 10.82334 9.12452 0.000101 0.114127 0.006417
7.35379 12.09731 9.23497 -0.100569 -0.003864 -0.036896
4.82448 7.70144 10.99230 0.047366 -0.028391 -0.012974
24.50238 10.01481 9.66777 -0.030816 -0.052799 0.000924
3.96360 11.79012 10.73603 0.019942 -0.017040 -0.018590
7.08716 10.25458 8.20079 -0.028078 0.010247 -0.003667
7.71639 12.67875 8.37824 0.109518 -0.109475 0.041161
7.30438 12.62381 10.19383 -0.033693 0.034544 -0.060797
5.61666 6.93923 11.07232 -0.016147 0.016916 -0.007649
4.65386 8.13361 11.99375 -0.060092 -0.049935 0.001073
3.89810 7.22014 10.64896 -0.016072 0.029784 -0.031801
25.35110 9.33549 9.71520 -0.001767 0.025680 -0.001838
24.02876 10.22683 8.71150 0.016253 0.013110 0.010450
24.09209 10.43579 10.58314 0.013346 0.012341 -0.008236
3.05293 11.16895 10.69643 0.031464 -0.023954 -0.022164
3.75111 12.68330 11.34717 0.046690 -0.084619 -0.023542
4.22114 12.11845 9.71268 -0.081564 0.012369 0.034106
5.20112 8.70925 10.04037 -0.040701 -0.041624 0.011979
7.37753 9.70204 11.45843 0.029915 0.017014 0.030748
5.04758 11.08396 11.33714 0.057582 0.097751 0.068310
-----------------------------------------------------------------------------------
total drift: 0.005494 0.000361 -0.035820
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4450947670 eV
energy without entropy= -112.4443383498 energy(sigma->0) = -112.44484263
d Force = 0.4364043E-02[ 0.125E-02, 0.748E-02] d Energy = 0.4398589E-02-0.345E-04
d Force =-0.2873635E+01[-0.285E+01,-0.290E+01] d Ewald =-0.2873705E+01 0.705E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004399 1 .order -0.004364 -0.007478 -0.001250
(g-gl).g = 0.187E-01 g.g = 0.177E-01 gl.gl = 0.236E-01
g(Force) = 0.177E-01 g(Stress)= 0.000E+00 ortho =-0.157E-03
gamma = 0.79082
trial = 0.42453
opt step = 0.50971 (harmonic = 0.50971) maximal distance =0.01270430
next E = -112.445186 (d E = -0.00449)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5033026E-04 (-0.4681851E-02)
number of electron 54.0000009 magnetization 1.9066628
augmentation part 2.4001746 magnetization 0.2106588
free energy = -0.112445140774E+03 energy without entropy= -0.112443775186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1316382E-04 (-0.1101071E-03)
number of electron 54.0000009 magnetization 1.9069202
augmentation part 2.3996518 magnetization 0.2015165
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4379
0.4379
free energy = -0.112445153938E+03 energy without entropy= -0.112445354209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5679514E-04 (-0.7337598E-05)
number of electron 54.0000009 magnetization 1.9070580
augmentation part 2.4000126 magnetization 0.2065623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7582
1.0255 0.4910
free energy = -0.112445210733E+03 energy without entropy= -0.112444573422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4096386E-05 (-0.2985797E-05)
number of electron 54.0000009 magnetization 1.9070580
augmentation part 2.4000126 magnetization 0.2065623
free energy = -0.112445214830E+03 energy without entropy= -0.112443664210E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6954 2 -59.1694 3 -59.4566 4 -59.5676 5 -58.9533
6 -59.6384 7 -42.5099 8 -42.5928 9 -42.4427 10 -41.7429
11 -41.9047 12 -41.8716 13 -42.4223 14 -42.4261 15 -42.4358
16 -41.8560 17 -41.8814 18 -41.9229 19 -80.3311 20 -79.7087
21 -80.3537
E-fermi : -5.6308 XC(G=0): -0.2739 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3460 1.00000
2 -24.8243 1.00000
3 -23.1649 1.00000
4 -19.3519 1.00000
5 -17.1767 1.00000
6 -16.9114 1.00000
7 -16.6581 1.00000
8 -14.5895 1.00000
9 -12.8170 1.00000
10 -11.8797 1.00000
11 -11.6149 1.00000
12 -10.9845 1.00000
13 -10.8473 1.00000
14 -10.6479 1.00000
15 -10.5163 1.00000
16 -10.5012 1.00000
17 -10.4922 1.00000
18 -10.2398 1.00000
19 -9.3163 1.00000
20 -8.3353 1.00000
21 -8.0866 1.00000
22 -7.6788 1.00000
23 -7.3022 1.00000
24 -6.9702 1.00000
25 -6.8371 1.00000
26 -6.6884 1.00000
27 -6.2461 1.00006
28 -5.7659 0.95096
29 -2.0186 -0.00000
30 -0.5780 -0.00000
31 -0.4688 -0.00000
32 -0.1691 0.00000
33 -0.0907 0.00000
34 0.1052 0.00000
35 0.1521 0.00000
36 0.2208 0.00000
37 0.2936 0.00000
38 0.2974 0.00000
39 0.3081 0.00000
40 0.3603 0.00000
41 0.3857 0.00000
42 0.4334 0.00000
43 0.4808 0.00000
44 0.5319 0.00000
45 0.5497 0.00000
46 0.5617 0.00000
47 0.5885 0.00000
48 0.6342 0.00000
49 0.6611 0.00000
50 0.6859 0.00000
51 0.7256 0.00000
52 0.7482 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3181 1.00000
2 -24.8120 1.00000
3 -22.1800 1.00000
4 -19.1860 1.00000
5 -16.8961 1.00000
6 -16.6535 1.00000
7 -16.2388 1.00000
8 -14.4585 1.00000
9 -12.7660 1.00000
10 -11.8178 1.00000
11 -11.5654 1.00000
12 -10.9610 1.00000
13 -10.8308 1.00000
14 -10.6260 1.00000
15 -10.5117 1.00000
16 -10.2654 1.00000
17 -10.2567 1.00000
18 -10.1597 1.00000
19 -8.9519 1.00000
20 -8.0192 1.00000
21 -7.7213 1.00000
22 -7.3451 1.00000
23 -7.1405 1.00000
24 -6.7861 1.00000
25 -6.6781 1.00000
26 -6.0968 1.00239
27 -5.4945 0.04659
28 -3.1539 -0.00000
29 -1.7593 -0.00000
30 -0.5073 -0.00000
31 -0.3393 -0.00000
32 -0.1580 0.00000
33 -0.0865 0.00000
34 0.0979 0.00000
35 0.1408 0.00000
36 0.2145 0.00000
37 0.2804 0.00000
38 0.3040 0.00000
39 0.3333 0.00000
40 0.3525 0.00000
41 0.3785 0.00000
42 0.4492 0.00000
43 0.4749 0.00000
44 0.5219 0.00000
45 0.5403 0.00000
46 0.5594 0.00000
47 0.5675 0.00000
48 0.6149 0.00000
49 0.6529 0.00000
50 0.6576 0.00000
51 0.7248 0.00000
52 0.7408 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.634 27.400 0.000 -0.001 -0.013 0.000 -0.001 -0.024
27.400 38.243 0.000 -0.001 -0.018 0.001 -0.002 -0.034
0.000 0.000 4.355 0.000 0.000 8.124 0.000 0.000
-0.001 -0.001 0.000 4.356 0.001 0.000 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
0.000 0.001 8.124 0.000 0.000 15.166 0.001 0.000
-0.001 -0.002 0.000 8.127 0.002 0.001 15.171 0.003
-0.024 -0.034 0.000 0.002 8.124 0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.000 0.001 -0.012 -0.001 0.002 -0.022
27.404 38.249 -0.000 0.001 -0.017 -0.001 0.002 -0.031
-0.000 -0.000 4.356 0.001 -0.000 8.127 0.001 -0.000
0.001 0.001 0.001 4.357 0.001 0.001 8.128 0.002
-0.012 -0.017 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.001 -0.001 8.127 0.001 -0.000 15.171 0.003 -0.000
0.002 0.002 0.001 8.128 0.002 0.003 15.172 0.004
-0.022 -0.031 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.915 -6.188 -0.378 0.895 -0.008 0.173 -0.401 -0.001
-6.188 3.409 0.264 -0.622 0.096 -0.116 0.266 -0.024
-0.378 0.264 5.464 0.619 -0.156 -1.738 -0.289 0.073
0.895 -0.622 0.619 4.790 0.479 -0.288 -1.460 -0.210
-0.008 0.096 -0.156 0.479 6.313 0.073 -0.211 -2.059
0.173 -0.116 -1.738 -0.288 0.073 0.578 0.120 -0.033
-0.401 0.266 -0.289 -1.460 -0.211 0.120 0.467 0.091
-0.001 -0.024 0.073 -0.210 -2.059 -0.033 0.091 0.702
total augmentation occupancy for first ion, spin component: 2
0.029 -0.022 0.010 -0.016 0.028 -0.003 0.005 -0.015
-0.022 0.014 -0.003 -0.001 -0.032 0.001 -0.001 0.012
0.010 -0.003 -0.004 -0.011 -0.002 -0.001 0.004 -0.001
-0.016 -0.001 -0.011 0.023 0.008 0.004 -0.011 -0.002
0.028 -0.032 -0.002 0.008 0.010 -0.001 -0.003 -0.015
-0.003 0.001 -0.001 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.015 0.012 -0.001 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 920.52170 1877.58897 879.32666 96.98118 -233.55451 -157.68099
Hartree 1591.21050 2412.06601 1592.64793 89.52420 -192.94844 -139.71408
E(xc) -214.91458 -214.16208 -214.23028 -0.09931 0.08660 -0.02112
Local -3087.06044 -4852.59418 -3032.64990 -189.13287 418.12398 297.66293
n-local -86.39939 -89.18011 -91.18325 -0.20257 -4.15227 0.42238
augment 14.48766 14.40532 14.31884 -0.03041 1.46602 0.12494
Kinetic 857.93145 847.54751 847.63655 3.13478 10.83777 -0.71340
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2789670 -3.3844002 -3.1893006 0.1750073 -0.1408481 0.0806438
in kB -0.4377905 -0.4518674 -0.4258188 0.0233661 -0.0188053 0.0107671
external PRESSURE = -0.4384922 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.391E+02 0.153E+01 0.248E+02 0.438E+02 -.189E+01 -.240E+02 -.455E+01 0.362E+00 -.723E+00 -.326E-01 0.419E-02 -.100E-01
-.606E+02 0.328E+02 0.132E+03 0.585E+02 -.350E+02 -.131E+03 0.220E+01 0.241E+01 -.122E+01 -.618E-02 0.793E-02 -.232E-01
-.108E+03 -.164E+03 0.619E+02 0.109E+03 0.165E+03 -.617E+02 -.701E+00 -.805E+00 -.277E+00 -.125E-02 0.138E-01 -.450E-02
0.764E+02 0.193E+03 -.854E+02 -.780E+02 -.198E+03 0.894E+02 0.168E+01 0.504E+01 -.401E+01 -.116E-01 -.746E-02 0.247E-02
0.148E+02 -.171E+01 0.150E+01 -.147E+02 0.180E+01 -.153E+01 -.905E-01 -.166E+00 0.197E-02 0.123E-02 -.167E-02 -.207E-02
0.179E+03 -.135E+03 0.284E+02 -.184E+03 0.139E+03 -.309E+02 0.519E+01 -.334E+01 0.249E+01 -.835E-02 0.463E-02 0.166E-02
-.221E+02 0.299E+02 0.740E+02 0.229E+02 -.329E+02 -.787E+02 -.818E+00 0.298E+01 0.474E+01 -.488E-03 -.788E-03 -.600E-02
-.323E+02 -.478E+02 0.540E+02 0.342E+02 0.507E+02 -.585E+02 -.184E+01 -.301E+01 0.445E+01 0.120E-02 0.402E-02 -.281E-02
-.212E+02 -.584E+02 -.391E+02 0.209E+02 0.611E+02 0.441E+02 0.232E+00 -.273E+01 -.507E+01 -.588E-03 0.364E-02 0.106E-02
-.363E+02 0.738E+02 -.137E+02 0.404E+02 -.776E+02 0.141E+02 -.404E+01 0.388E+01 -.417E+00 -.239E-02 -.252E-02 0.510E-03
0.253E+02 0.108E+02 -.739E+02 -.263E+02 -.876E+01 0.790E+02 0.889E+00 -.210E+01 -.508E+01 -.333E-02 -.126E-02 0.103E-02
0.643E+02 0.531E+02 0.117E+02 -.691E+02 -.556E+02 -.135E+02 0.477E+01 0.251E+01 0.176E+01 -.210E-02 -.727E-03 0.496E-03
-.337E+02 0.313E+02 -.177E+01 0.382E+02 -.349E+02 0.202E+01 -.451E+01 0.361E+01 -.250E+00 -.118E-01 0.912E-02 -.774E-03
0.250E+02 -.976E+01 0.443E+02 -.275E+02 0.109E+02 -.494E+02 0.252E+01 -.112E+01 0.509E+01 0.633E-02 -.303E-02 0.127E-01
0.224E+02 -.194E+02 -.419E+02 -.246E+02 0.217E+02 0.468E+02 0.219E+01 -.225E+01 -.489E+01 0.519E-02 -.553E-02 -.118E-01
0.805E+02 0.151E+02 0.357E+01 -.851E+02 -.182E+02 -.378E+01 0.462E+01 0.313E+01 0.196E+00 -.275E-02 0.114E-02 -.383E-04
0.344E+02 -.696E+02 -.353E+02 -.355E+02 0.740E+02 0.384E+02 0.109E+01 -.454E+01 -.310E+01 -.152E-02 0.706E-03 0.272E-03
0.173E+02 -.432E+02 0.633E+02 -.162E+02 0.449E+02 -.684E+02 -.125E+01 -.168E+01 0.513E+01 -.192E-02 0.825E-03 0.247E-03
0.718E+02 0.131E+03 0.202E+03 -.784E+02 -.131E+03 -.237E+03 0.657E+01 -.957E-01 0.353E+02 -.173E-01 -.242E-01 -.113E-01
-.270E+03 0.722E+02 -.182E+03 0.300E+03 -.780E+02 0.199E+03 -.294E+02 0.586E+01 -.172E+02 0.945E-02 0.358E-02 0.577E-02
0.380E+02 -.101E+03 -.213E+03 -.275E+02 0.104E+03 0.246E+03 -.104E+02 -.281E+01 -.322E+02 -.452E-01 0.866E-02 0.318E-01
-----------------------------------------------------------------------------------------------
0.258E+02 -.514E+01 0.152E+02 0.639E-13 0.284E-13 -.284E-13 -.257E+02 0.512E+01 -.152E+02 -.126E+00 0.151E-01 -.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05310 10.01832 10.57664 0.056008 0.008825 0.001525
6.93060 10.82265 9.12563 0.016093 0.172028 0.017074
7.35415 12.09768 9.23495 -0.124801 -0.049267 -0.010748
4.82432 7.70170 10.99148 0.052848 -0.036412 0.000453
24.50233 10.01532 9.66801 -0.009826 -0.076365 -0.025152
3.96366 11.79015 10.73642 0.018219 -0.014346 -0.032555
7.08773 10.25472 8.20196 -0.027069 0.000623 -0.012830
7.71558 12.67657 8.37671 0.116754 -0.094922 0.034050
7.30479 12.62593 10.19381 -0.031625 0.019883 -0.086856
5.61675 6.93939 11.07172 -0.019417 0.023357 -0.010144
4.65343 8.13330 11.99324 -0.059844 -0.051484 0.000059
3.89826 7.21969 10.64857 -0.019498 0.030838 -0.036605
25.35136 9.33512 9.71521 -0.015722 0.037917 -0.001554
24.02858 10.22677 8.71124 0.017839 0.013709 0.016408
24.09205 10.43566 10.58310 0.004574 0.022085 0.010437
3.05423 11.16754 10.69694 0.022869 -0.022160 -0.019667
3.75109 12.68322 11.34753 0.043586 -0.085033 -0.020600
4.21977 12.11882 9.71272 -0.080332 0.012573 0.035111
5.20041 8.71016 10.04051 -0.035836 -0.040597 0.010292
7.37715 9.70153 11.45881 0.028520 0.017987 0.033587
5.04849 11.08486 11.33578 0.046660 0.110758 0.097717
-----------------------------------------------------------------------------------
total drift: 0.006213 0.000163 -0.031592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4452148296 eV
energy without entropy= -112.4436642098 energy(sigma->0) = -112.44469796
d Force = 0.1238309E-03[-0.312E-05, 0.251E-03] d Energy = 0.1200627E-03 0.377E-05
d Force =-0.5705027E+00[-0.569E+00,-0.572E+00] d Ewald =-0.5705033E+00 0.564E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2069971E-02 (-0.3204660E-01)
number of electron 54.0000014 magnetization 1.9060916
augmentation part 2.4010371 magnetization 0.2178161
free energy = -0.112447280704E+03 energy without entropy= -0.112444812587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1241445E-03 (-0.7122040E-03)
number of electron 54.0000014 magnetization 1.9065504
augmentation part 2.4001836 magnetization 0.1970345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4412
0.4412
free energy = -0.112447404849E+03 energy without entropy= -0.112448332532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2614308E-03 (-0.4425553E-04)
number of electron 54.0000014 magnetization 1.9066580
augmentation part 2.4012504 magnetization 0.2071266
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
1.0109 0.4888
free energy = -0.112447666280E+03 energy without entropy= -0.112446847451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9649123E-04 (-0.1237264E-04)
number of electron 54.0000014 magnetization 1.9061150
augmentation part 2.4014703 magnetization 0.2146038
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
1.3915 0.7051 0.7051
free energy = -0.112447762771E+03 energy without entropy= -0.112445722197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2105495E-04 (-0.2350811E-04)
number of electron 54.0000014 magnetization 1.9065092
augmentation part 2.3996775 magnetization 0.1907736
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9482
2.0574 0.8420 0.4466 0.4466
free energy = -0.112447741716E+03 energy without entropy= -0.112449582755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.7407934E-05 (-0.9668016E-05)
number of electron 54.0000014 magnetization 1.9065092
augmentation part 2.3996775 magnetization 0.1907736
free energy = -0.112447734308E+03 energy without entropy= -0.112446918498E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6949 2 -59.1605 3 -59.4448 4 -59.5627 5 -58.9613
6 -59.6322 7 -42.4956 8 -42.5897 9 -42.4329 10 -41.7519
11 -41.8954 12 -41.8582 13 -42.4276 14 -42.4301 15 -42.4380
16 -41.8585 17 -41.8906 18 -41.9329 19 -80.3305 20 -79.7035
21 -80.3573
E-fermi : -5.6343 XC(G=0): -0.2702 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3499 1.00000
2 -24.8307 1.00000
3 -23.1663 1.00000
4 -19.3640 1.00000
5 -17.1809 1.00000
6 -16.9141 1.00000
7 -16.6562 1.00000
8 -14.5754 1.00000
9 -12.8201 1.00000
10 -11.8815 1.00000
11 -11.6197 1.00000
12 -10.9819 1.00000
13 -10.8529 1.00000
14 -10.6455 1.00000
15 -10.5237 1.00000
16 -10.5046 1.00000
17 -10.4974 1.00000
18 -10.2425 1.00000
19 -9.3096 1.00000
20 -8.3319 1.00000
21 -8.0849 1.00000
22 -7.6739 1.00000
23 -7.2999 1.00000
24 -6.9702 1.00000
25 -6.8352 1.00000
26 -6.6852 1.00000
27 -6.2484 1.00006
28 -5.7708 0.95362
29 -1.9941 -0.00000
30 -0.5872 -0.00000
31 -0.4730 -0.00000
32 -0.1689 0.00000
33 -0.1050 0.00000
34 0.0919 0.00000
35 0.1386 0.00000
36 0.2146 0.00000
37 0.2799 0.00000
38 0.2891 0.00000
39 0.3043 0.00000
40 0.3408 0.00000
41 0.3702 0.00000
42 0.4240 0.00000
43 0.4666 0.00000
44 0.5089 0.00000
45 0.5344 0.00000
46 0.5386 0.00000
47 0.5628 0.00000
48 0.6055 0.00000
49 0.6397 0.00000
50 0.6734 0.00000
51 0.7110 0.00000
52 0.7445 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3219 1.00000
2 -24.8181 1.00000
3 -22.1847 1.00000
4 -19.1984 1.00000
5 -16.8988 1.00000
6 -16.6514 1.00000
7 -16.2436 1.00000
8 -14.4439 1.00000
9 -12.7691 1.00000
10 -11.8197 1.00000
11 -11.5692 1.00000
12 -10.9582 1.00000
13 -10.8362 1.00000
14 -10.6229 1.00000
15 -10.5190 1.00000
16 -10.2692 1.00000
17 -10.2622 1.00000
18 -10.1622 1.00000
19 -8.9443 1.00000
20 -8.0133 1.00000
21 -7.7182 1.00000
22 -7.3507 1.00000
23 -7.1384 1.00000
24 -6.7816 1.00000
25 -6.6769 1.00000
26 -6.1000 1.00241
27 -5.4964 0.04392
28 -3.1600 -0.00000
29 -1.7369 -0.00000
30 -0.5013 -0.00000
31 -0.3370 -0.00000
32 -0.1466 0.00000
33 -0.0762 0.00000
34 0.1123 0.00000
35 0.1570 0.00000
36 0.2340 0.00000
37 0.3017 0.00000
38 0.3293 0.00000
39 0.3484 0.00000
40 0.3749 0.00000
41 0.4010 0.00000
42 0.4867 0.00000
43 0.5020 0.00000
44 0.5481 0.00000
45 0.5682 0.00000
46 0.5829 0.00000
47 0.5960 0.00000
48 0.6387 0.00000
49 0.6638 0.00000
50 0.6731 0.00000
51 0.7461 0.00000
52 0.7685 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.634 27.400 0.000 -0.001 -0.013 0.000 -0.001 -0.025
27.400 38.243 0.000 -0.001 -0.018 0.000 -0.001 -0.034
0.000 0.000 4.355 0.000 0.000 8.124 0.000 0.000
-0.001 -0.001 0.000 4.356 0.001 0.000 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
0.000 0.000 8.124 0.000 0.000 15.166 0.001 0.000
-0.001 -0.001 0.000 8.127 0.002 0.001 15.171 0.003
-0.025 -0.034 0.000 0.002 8.124 0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.000 0.001 -0.012 -0.001 0.002 -0.022
27.404 38.249 -0.001 0.001 -0.017 -0.001 0.002 -0.031
-0.000 -0.001 4.356 0.001 -0.000 8.127 0.001 -0.000
0.001 0.001 0.001 4.357 0.001 0.001 8.128 0.002
-0.012 -0.017 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.001 -0.001 8.127 0.001 -0.000 15.171 0.003 -0.000
0.002 0.002 0.001 8.128 0.002 0.003 15.172 0.004
-0.022 -0.031 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.910 -6.186 -0.351 0.907 0.008 0.162 -0.406 -0.007
-6.186 3.408 0.248 -0.629 0.087 -0.110 0.269 -0.020
-0.351 0.248 5.457 0.611 -0.176 -1.735 -0.286 0.080
0.907 -0.629 0.611 4.787 0.485 -0.285 -1.459 -0.212
0.008 0.087 -0.176 0.485 6.317 0.081 -0.213 -2.061
0.162 -0.110 -1.735 -0.285 0.081 0.577 0.119 -0.036
-0.406 0.269 -0.286 -1.459 -0.213 0.119 0.467 0.092
-0.007 -0.020 0.080 -0.212 -2.061 -0.036 0.092 0.703
total augmentation occupancy for first ion, spin component: 2
0.031 -0.023 0.010 -0.016 0.029 -0.003 0.005 -0.015
-0.023 0.014 -0.003 -0.001 -0.033 0.001 -0.001 0.012
0.010 -0.003 -0.003 -0.012 -0.002 -0.002 0.004 -0.001
-0.016 -0.001 -0.012 0.025 0.009 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.009 0.011 -0.000 -0.003 -0.016
-0.003 0.001 -0.002 0.004 -0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.015 0.012 -0.001 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 921.16455 1878.73625 878.58110 96.58065 -233.81760 -156.45652
Hartree 1591.60902 2412.45322 1592.25083 89.51316 -192.86883 -139.06124
E(xc) -214.94164 -214.18678 -214.25692 -0.09757 0.08774 -0.02030
Local -3088.12514 -4853.97302 -3031.62352 -188.72573 418.23485 295.86778
n-local -86.42621 -89.24055 -91.21510 -0.24518 -4.16138 0.45100
augment 14.47697 14.38770 14.31585 -0.03090 1.46761 0.11676
Kinetic 858.10020 847.64030 847.78947 3.17063 10.80018 -0.85186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1981072 -3.2387240 -3.2141416 0.1650641 -0.2574300 0.0456326
in kB -0.4269946 -0.4324175 -0.4291354 0.0220385 -0.0343707 0.0060926
external PRESSURE = -0.4295158 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.390E+02 0.218E+01 0.245E+02 0.436E+02 -.247E+01 -.238E+02 -.465E+01 0.260E+00 -.797E+00 0.114E-01 0.194E-02 0.935E-02
-.607E+02 0.334E+02 0.132E+03 0.585E+02 -.357E+02 -.131E+03 0.216E+01 0.233E+01 -.124E+01 0.279E-02 0.438E-03 0.690E-02
-.108E+03 -.164E+03 0.619E+02 0.108E+03 0.165E+03 -.616E+02 -.665E+00 -.766E+00 -.268E+00 -.114E-02 -.526E-02 0.228E-02
0.761E+02 0.193E+03 -.853E+02 -.778E+02 -.199E+03 0.893E+02 0.161E+01 0.506E+01 -.398E+01 0.242E-02 -.380E-03 0.395E-02
0.148E+02 -.164E+01 0.149E+01 -.147E+02 0.173E+01 -.151E+01 -.902E-01 -.159E+00 0.386E-02 -.184E-03 -.436E-03 0.229E-04
0.180E+03 -.135E+03 0.284E+02 -.185E+03 0.138E+03 -.309E+02 0.521E+01 -.334E+01 0.249E+01 0.380E-02 -.554E-03 0.272E-02
-.221E+02 0.300E+02 0.739E+02 0.229E+02 -.330E+02 -.786E+02 -.813E+00 0.297E+01 0.472E+01 0.601E-03 0.157E-03 0.713E-03
-.325E+02 -.476E+02 0.543E+02 0.344E+02 0.505E+02 -.587E+02 -.186E+01 -.298E+01 0.447E+01 -.102E-03 -.268E-03 0.356E-03
-.212E+02 -.585E+02 -.390E+02 0.210E+02 0.613E+02 0.439E+02 0.220E+00 -.275E+01 -.504E+01 -.248E-03 -.144E-02 0.832E-03
-.364E+02 0.738E+02 -.137E+02 0.405E+02 -.777E+02 0.141E+02 -.406E+01 0.390E+01 -.421E+00 0.851E-03 0.202E-03 0.482E-03
0.254E+02 0.109E+02 -.739E+02 -.264E+02 -.884E+01 0.790E+02 0.905E+00 -.209E+01 -.508E+01 0.933E-03 0.108E-02 0.822E-03
0.643E+02 0.531E+02 0.117E+02 -.690E+02 -.556E+02 -.135E+02 0.476E+01 0.250E+01 0.175E+01 0.128E-03 0.101E-04 0.343E-03
-.337E+02 0.313E+02 -.177E+01 0.382E+02 -.349E+02 0.202E+01 -.451E+01 0.361E+01 -.250E+00 0.142E-02 -.118E-02 0.873E-04
0.250E+02 -.978E+01 0.443E+02 -.275E+02 0.109E+02 -.493E+02 0.252E+01 -.113E+01 0.509E+01 -.834E-03 0.322E-03 -.164E-02
0.224E+02 -.194E+02 -.419E+02 -.245E+02 0.217E+02 0.468E+02 0.219E+01 -.225E+01 -.489E+01 -.730E-03 0.690E-03 0.160E-02
0.804E+02 0.153E+02 0.352E+01 -.850E+02 -.185E+02 -.373E+01 0.461E+01 0.316E+01 0.195E+00 0.858E-03 0.889E-03 0.444E-03
0.345E+02 -.696E+02 -.355E+02 -.356E+02 0.741E+02 0.386E+02 0.109E+01 -.456E+01 -.312E+01 0.674E-03 -.741E-03 -.621E-04
0.176E+02 -.433E+02 0.633E+02 -.164E+02 0.450E+02 -.685E+02 -.123E+01 -.170E+01 0.515E+01 0.662E-03 -.318E-03 0.112E-02
0.721E+02 0.131E+03 0.202E+03 -.787E+02 -.130E+03 -.237E+03 0.666E+01 -.289E+00 0.353E+02 0.155E-02 0.339E-02 0.534E-02
-.270E+03 0.725E+02 -.182E+03 0.300E+03 -.784E+02 0.199E+03 -.294E+02 0.590E+01 -.172E+02 -.221E-02 -.297E-02 0.107E-01
0.373E+02 -.102E+03 -.213E+03 -.267E+02 0.105E+03 0.245E+03 -.105E+02 -.302E+01 -.321E+02 0.798E-02 0.412E-02 0.172E-02
-----------------------------------------------------------------------------------------------
0.259E+02 -.466E+01 0.151E+02 -.355E-13 -.568E-13 0.568E-13 -.259E+02 0.466E+01 -.152E+02 0.306E-01 -.304E-03 0.481E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05407 10.01931 10.57919 -0.004375 -0.026411 -0.054191
6.93122 10.82486 9.12835 -0.031593 -0.009916 -0.031051
7.35226 12.09742 9.23468 -0.059612 0.099046 0.032425
4.82509 7.70148 10.98975 -0.029869 -0.026362 0.030138
24.50203 10.01480 9.66800 -0.012937 -0.069860 -0.022101
3.96419 11.78991 10.73656 0.006706 -0.033822 -0.016478
7.08835 10.25505 8.20418 -0.030509 0.018096 0.026138
7.71633 12.66991 8.37418 0.116700 -0.063047 0.019289
7.30498 12.63088 10.19192 -0.034416 0.000500 -0.113293
5.61653 6.94023 11.07022 0.015106 -0.003697 -0.010533
4.65125 8.13155 11.99216 -0.049257 -0.056198 -0.005659
3.89819 7.21939 10.64698 -0.000040 0.030911 -0.034737
25.35157 9.33514 9.71520 -0.024624 0.043726 -0.002179
24.02859 10.22693 8.71102 0.023933 0.009732 0.029093
24.09206 10.43584 10.58324 0.010552 0.014590 -0.003641
3.05749 11.16407 10.69761 0.006528 -0.025234 -0.010956
3.75198 12.68124 11.34783 0.018500 -0.051719 0.000003
4.21514 12.11989 9.71357 -0.053205 0.019876 -0.006800
5.19814 8.71125 10.04104 0.009568 0.028169 0.011525
7.37693 9.70084 11.46035 0.064544 0.005038 0.057671
5.05141 11.08912 11.33495 0.058301 0.096580 0.105339
-----------------------------------------------------------------------------------
total drift: 0.005512 0.000915 -0.035449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4477343080 eV
energy without entropy= -112.4469184977 energy(sigma->0) = -112.44746237
d Force = 0.2585868E-02[ 0.180E-02, 0.337E-02] d Energy = 0.2519478E-02 0.664E-04
d Force =-0.1044495E+01[-0.104E+01,-0.105E+01] d Ewald =-0.1044500E+01 0.529E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002519 1 .order -0.002586 -0.003370 -0.001802
(g-gl).g = 0.729E-02 g.g = 0.765E-02 gl.gl = 0.177E-01
g(Force) = 0.765E-02 g(Stress)= 0.000E+00 ortho =-0.367E-04
gamma = 0.41066
trial = 0.44156
opt step = 0.94911 (harmonic = 0.94911) maximal distance =0.01062495
next E = -112.448836 (d E = -0.00362)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4507037E-03 (-0.4232583E-01)
number of electron 54.0000020 magnetization 1.9049462
augmentation part 2.4025909 magnetization 0.2271588
free energy = -0.112448192420E+03 energy without entropy= -0.112444108162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2697378E-03 (-0.9993991E-03)
number of electron 54.0000020 magnetization 1.9056560
augmentation part 2.4002649 magnetization 0.1853241
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3570
0.3570
free energy = -0.112447922682E+03 energy without entropy= -0.112450755726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6078476E-03 (-0.8242154E-04)
number of electron 54.0000020 magnetization 1.9061041
augmentation part 2.4017053 magnetization 0.2005862
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7027
0.8924 0.5130
free energy = -0.112448530529E+03 energy without entropy= -0.112448675786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2328747E-03 (-0.3481330E-04)
number of electron 54.0000020 magnetization 1.9053938
augmentation part 2.4033303 magnetization 0.2260517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7397
1.1610 0.5291 0.5291
free energy = -0.112448763404E+03 energy without entropy= -0.112444854863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6978298E-04 (-0.3339927E-04)
number of electron 54.0000020 magnetization 1.9056838
augmentation part 2.4009810 magnetization 0.1939905
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9305
2.0312 0.8277 0.4316 0.4316
free energy = -0.112448693621E+03 energy without entropy= -0.112449867893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8039229E-04 (-0.8278524E-05)
number of electron 54.0000020 magnetization 1.9056061
augmentation part 2.4017761 magnetization 0.2071811
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9354
2.1532 0.8326 0.8326 0.4292 0.4292
free energy = -0.112448774013E+03 energy without entropy= -0.112447790622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4964876E-04 (-0.2259708E-05)
number of electron 54.0000020 magnetization 1.9055648
augmentation part 2.4019664 magnetization 0.2082290
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9720
2.3303 0.9972 0.9972 0.4285 0.4285 0.6501
free energy = -0.112448823662E+03 energy without entropy= -0.112447690364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2150738E-04 (-0.2552186E-06)
number of electron 54.0000020 magnetization 1.9055247
augmentation part 2.4019650 magnetization 0.2080717
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
2.3615 1.1949 1.1949 0.4284 0.4284 0.7341 0.7341
free energy = -0.112448845170E+03 energy without entropy= -0.112447734082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1243791E-04 (-0.9257017E-07)
number of electron 54.0000020 magnetization 1.9054722
augmentation part 2.4019692 magnetization 0.2082097
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0485
2.4425 1.3825 1.3825 0.4283 0.4283 0.8410 0.8410 0.6419
free energy = -0.112448857608E+03 energy without entropy= -0.112447713258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6893782E-05 (-0.6561725E-07)
number of electron 54.0000020 magnetization 1.9054722
augmentation part 2.4019692 magnetization 0.2082097
free energy = -0.112448864501E+03 energy without entropy= -0.112447742623E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6958 2 -59.1519 3 -59.4324 4 -59.5552 5 -58.9694
6 -59.6278 7 -42.4777 8 -42.5867 9 -42.4211 10 -41.7615
11 -41.8825 12 -41.8422 13 -42.4327 14 -42.4340 15 -42.4408
16 -41.8607 17 -41.9011 18 -41.9436 19 -80.3258 20 -79.7084
21 -80.3633
E-fermi : -5.6401 XC(G=0): -0.2723 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3543 1.00000
2 -24.8373 1.00000
3 -23.1749 1.00000
4 -19.3790 1.00000
5 -17.1851 1.00000
6 -16.9177 1.00000
7 -16.6526 1.00000
8 -14.5594 1.00000
9 -12.8238 1.00000
10 -11.8836 1.00000
11 -11.6254 1.00000
12 -10.9789 1.00000
13 -10.8590 1.00000
14 -10.6425 1.00000
15 -10.5314 1.00000
16 -10.5083 1.00000
17 -10.5026 1.00000
18 -10.2453 1.00000
19 -9.3053 1.00000
20 -8.3325 1.00000
21 -8.0847 1.00000
22 -7.6690 1.00000
23 -7.2990 1.00000
24 -6.9712 1.00000
25 -6.8352 1.00000
26 -6.6833 1.00000
27 -6.2515 1.00007
28 -5.7760 0.95247
29 -1.9669 -0.00000
30 -0.6003 -0.00000
31 -0.4765 -0.00000
32 -0.1696 0.00000
33 -0.1084 0.00000
34 0.0813 0.00000
35 0.1271 0.00000
36 0.2040 0.00000
37 0.2585 0.00000
38 0.2779 0.00000
39 0.2860 0.00000
40 0.3287 0.00000
41 0.3604 0.00000
42 0.4084 0.00000
43 0.4637 0.00000
44 0.4974 0.00000
45 0.5216 0.00000
46 0.5224 0.00000
47 0.5471 0.00000
48 0.5870 0.00000
49 0.6248 0.00000
50 0.6479 0.00000
51 0.6968 0.00000
52 0.7323 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3260 1.00000
2 -24.8242 1.00000
3 -22.1958 1.00000
4 -19.2140 1.00000
5 -16.9024 1.00000
6 -16.6477 1.00000
7 -16.2482 1.00000
8 -14.4274 1.00000
9 -12.7727 1.00000
10 -11.8217 1.00000
11 -11.5739 1.00000
12 -10.9550 1.00000
13 -10.8421 1.00000
14 -10.6191 1.00000
15 -10.5266 1.00000
16 -10.2731 1.00000
17 -10.2677 1.00000
18 -10.1650 1.00000
19 -8.9380 1.00000
20 -8.0083 1.00000
21 -7.7145 1.00000
22 -7.3589 1.00000
23 -7.1375 1.00000
24 -6.7763 1.00000
25 -6.6769 1.00000
26 -6.1057 1.00241
27 -5.5029 0.04505
28 -3.1658 -0.00000
29 -1.7124 -0.00000
30 -0.4956 -0.00000
31 -0.3329 -0.00000
32 -0.1389 0.00000
33 -0.0726 0.00000
34 0.1225 0.00000
35 0.1651 0.00000
36 0.2486 0.00000
37 0.3100 0.00000
38 0.3296 0.00000
39 0.3517 0.00000
40 0.3866 0.00000
41 0.4093 0.00000
42 0.4974 0.00000
43 0.5120 0.00000
44 0.5567 0.00000
45 0.5775 0.00000
46 0.5886 0.00000
47 0.6131 0.00000
48 0.6441 0.00000
49 0.6740 0.00000
50 0.6843 0.00000
51 0.7570 0.00000
52 0.7707 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.634 27.400 0.000 -0.001 -0.013 0.000 -0.001 -0.025
27.400 38.243 0.000 -0.001 -0.018 0.000 -0.001 -0.034
0.000 0.000 4.355 0.000 -0.000 8.124 0.000 -0.000
-0.001 -0.001 0.000 4.356 0.001 0.000 8.127 0.002
-0.013 -0.018 -0.000 0.001 4.355 -0.000 0.002 8.124
0.000 0.000 8.124 0.000 -0.000 15.166 0.001 -0.000
-0.001 -0.001 0.000 8.127 0.002 0.001 15.171 0.003
-0.025 -0.034 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.000 0.001 -0.012 -0.001 0.002 -0.022
27.404 38.249 -0.001 0.001 -0.017 -0.001 0.003 -0.031
-0.000 -0.001 4.356 0.001 -0.000 8.127 0.001 -0.000
0.001 0.001 0.001 4.357 0.001 0.001 8.128 0.002
-0.012 -0.017 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.001 -0.001 8.127 0.001 -0.000 15.171 0.003 -0.000
0.002 0.003 0.001 8.128 0.002 0.003 15.172 0.004
-0.022 -0.031 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.907 -6.184 -0.320 0.923 0.031 0.150 -0.412 -0.016
-6.184 3.408 0.229 -0.639 0.073 -0.102 0.273 -0.015
-0.320 0.229 5.449 0.603 -0.198 -1.732 -0.283 0.089
0.923 -0.639 0.603 4.785 0.493 -0.282 -1.458 -0.215
0.031 0.073 -0.198 0.493 6.323 0.089 -0.216 -2.063
0.150 -0.102 -1.732 -0.282 0.089 0.576 0.118 -0.039
-0.412 0.273 -0.283 -1.458 -0.216 0.118 0.466 0.093
-0.016 -0.015 0.089 -0.215 -2.063 -0.039 0.093 0.704
total augmentation occupancy for first ion, spin component: 2
0.031 -0.023 0.010 -0.016 0.029 -0.004 0.005 -0.015
-0.023 0.014 -0.003 -0.001 -0.033 0.002 -0.001 0.012
0.010 -0.003 -0.003 -0.012 -0.002 -0.002 0.004 -0.001
-0.016 -0.001 -0.012 0.025 0.009 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.009 0.011 -0.001 -0.003 -0.016
-0.004 0.002 -0.002 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.015 0.012 -0.001 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 921.89499 1880.06006 877.71041 96.11900 -234.12256 -155.05178
Hartree 1592.16001 2413.22826 1592.15883 89.47986 -192.87573 -138.24477
E(xc) -214.97100 -214.21288 -214.28628 -0.09553 0.08898 -0.01913
Local -3089.40036 -4855.80233 -3030.81017 -188.21174 418.51610 293.73138
n-local -86.46241 -89.31172 -91.27648 -0.28828 -4.15944 0.48708
augment 14.47266 14.37906 14.32558 -0.02954 1.46533 0.10527
Kinetic 858.30394 847.76564 848.07050 3.19107 10.72158 -1.02669
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0580104 -2.9497653 -3.1634672 0.1648365 -0.3657315 -0.0186420
in kB -0.4082896 -0.3938373 -0.4223696 0.0220081 -0.0488306 -0.0024890
external PRESSURE = -0.4081655 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.388E+02 0.291E+01 0.243E+02 0.435E+02 -.313E+01 -.235E+02 -.475E+01 0.148E+00 -.869E+00 0.837E-03 0.293E-04 0.111E-02
-.607E+02 0.340E+02 0.132E+03 0.585E+02 -.365E+02 -.131E+03 0.212E+01 0.225E+01 -.126E+01 0.608E-03 -.322E-03 0.793E-03
-.108E+03 -.165E+03 0.620E+02 0.108E+03 0.166E+03 -.616E+02 -.625E+00 -.723E+00 -.259E+00 0.333E-03 -.639E-03 0.403E-03
0.759E+02 0.194E+03 -.852E+02 -.775E+02 -.199E+03 0.893E+02 0.154E+01 0.508E+01 -.395E+01 0.837E-03 0.802E-03 0.423E-04
0.149E+02 -.156E+01 0.147E+01 -.148E+02 0.165E+01 -.150E+01 -.875E-01 -.149E+00 0.500E-02 0.389E-04 0.107E-03 -.302E-04
0.180E+03 -.135E+03 0.284E+02 -.185E+03 0.138E+03 -.309E+02 0.523E+01 -.333E+01 0.248E+01 0.240E-03 -.947E-04 0.725E-03
-.221E+02 0.301E+02 0.738E+02 0.229E+02 -.330E+02 -.784E+02 -.807E+00 0.296E+01 0.470E+01 0.193E-03 -.113E-03 0.329E-04
-.327E+02 -.473E+02 0.545E+02 0.347E+02 0.502E+02 -.590E+02 -.188E+01 -.294E+01 0.450E+01 0.968E-04 -.123E-03 0.556E-05
-.213E+02 -.587E+02 -.388E+02 0.210E+02 0.615E+02 0.436E+02 0.205E+00 -.277E+01 -.501E+01 0.243E-04 -.130E-03 0.260E-03
-.365E+02 0.739E+02 -.137E+02 0.406E+02 -.778E+02 0.141E+02 -.407E+01 0.392E+01 -.426E+00 0.152E-03 0.234E-03 -.321E-04
0.256E+02 0.109E+02 -.738E+02 -.265E+02 -.893E+01 0.789E+02 0.922E+00 -.207E+01 -.507E+01 0.166E-03 0.236E-03 0.582E-05
0.642E+02 0.531E+02 0.118E+02 -.690E+02 -.556E+02 -.135E+02 0.475E+01 0.249E+01 0.174E+01 0.176E-03 0.170E-03 0.365E-04
-.338E+02 0.313E+02 -.177E+01 0.383E+02 -.349E+02 0.202E+01 -.452E+01 0.361E+01 -.251E+00 0.677E-04 -.241E-04 -.242E-05
0.250E+02 -.981E+01 0.443E+02 -.275E+02 0.110E+02 -.493E+02 0.252E+01 -.113E+01 0.509E+01 -.313E-04 0.471E-04 -.928E-04
0.223E+02 -.194E+02 -.419E+02 -.245E+02 0.217E+02 0.468E+02 0.219E+01 -.225E+01 -.488E+01 -.287E-04 0.658E-04 0.796E-04
0.804E+02 0.155E+02 0.348E+01 -.850E+02 -.187E+02 -.368E+01 0.460E+01 0.318E+01 0.195E+00 0.734E-04 0.588E-04 0.143E-03
0.346E+02 -.697E+02 -.356E+02 -.357E+02 0.743E+02 0.387E+02 0.109E+01 -.457E+01 -.314E+01 0.419E-04 -.488E-04 0.129E-03
0.178E+02 -.433E+02 0.634E+02 -.167E+02 0.451E+02 -.687E+02 -.120E+01 -.172E+01 0.517E+01 -.114E-04 0.244E-05 0.138E-03
0.724E+02 0.130E+03 0.202E+03 -.791E+02 -.129E+03 -.237E+03 0.676E+01 -.509E+00 0.353E+02 0.750E-03 0.316E-03 0.115E-02
-.270E+03 0.729E+02 -.182E+03 0.300E+03 -.789E+02 0.199E+03 -.295E+02 0.595E+01 -.172E+02 0.122E-03 0.304E-03 0.606E-03
0.365E+02 -.103E+03 -.213E+03 -.257E+02 0.106E+03 0.245E+03 -.107E+02 -.325E+01 -.321E+02 0.110E-02 0.623E-03 0.104E-02
-----------------------------------------------------------------------------------------------
0.262E+02 -.416E+01 0.151E+02 -.426E-13 0.568E-13 0.000E+00 -.262E+02 0.416E+01 -.151E+02 0.579E-02 0.150E-02 0.654E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05519 10.02044 10.58212 -0.051305 -0.065704 -0.107464
6.93194 10.82741 9.13148 -0.087289 -0.221755 -0.085857
7.35010 12.09713 9.23438 0.015592 0.272747 0.079903
4.82598 7.70124 10.98776 -0.124665 -0.014848 0.065316
24.50169 10.01419 9.66799 -0.016694 -0.062978 -0.018361
3.96479 11.78963 10.73672 -0.005685 -0.056974 0.002412
7.08907 10.25542 8.20673 -0.034599 0.039281 0.070957
7.71720 12.66226 8.37128 0.116212 -0.028421 0.005138
7.30520 12.63656 10.18975 -0.038227 -0.023461 -0.145129
5.61628 6.94120 11.06849 0.055200 -0.035663 -0.010847
4.64874 8.12954 11.99091 -0.036737 -0.061657 -0.012118
3.89811 7.21905 10.64514 0.022196 0.031158 -0.032422
25.35182 9.33517 9.71520 -0.026376 0.043870 -0.002413
24.02860 10.22711 8.71078 0.026475 0.007426 0.034455
24.09207 10.43605 10.58339 0.014002 0.009833 -0.011848
3.06124 11.16009 10.69837 -0.010875 -0.028139 -0.000787
3.75301 12.67897 11.34819 -0.010306 -0.013503 0.023662
4.20982 12.12111 9.71455 -0.022146 0.028230 -0.054538
5.19552 8.71250 10.04164 0.063861 0.107104 0.009269
7.37668 9.70005 11.46211 0.079766 -0.003061 0.072680
5.05478 11.09402 11.33401 0.071599 0.076517 0.117992
-----------------------------------------------------------------------------------
total drift: 0.005015 0.003415 -0.039460
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4488645013 eV
energy without entropy= -112.4477426228 energy(sigma->0) = -112.44849054
d Force = 0.1039626E-02[ 0.798E-05, 0.207E-02] d Energy = 0.1130193E-02-0.906E-04
d Force =-0.1183555E+01[-0.117E+01,-0.119E+01] d Ewald =-0.1183563E+01 0.776E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1406787E-02 (-0.1180180E-01)
number of electron 54.0000022 magnetization 1.9055421
augmentation part 2.4016628 magnetization 0.2068053
free energy = -0.112450264394E+03 energy without entropy= -0.112449317607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1749012E-03 (-0.2604913E-03)
number of electron 54.0000022 magnetization 1.9052271
augmentation part 2.4024793 magnetization 0.2146950
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5024
0.5024
free energy = -0.112450439296E+03 energy without entropy= -0.112448157543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4717393E-05 (-0.1145964E-04)
number of electron 54.0000022 magnetization 1.9052697
augmentation part 2.4018090 magnetization 0.2057691
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
0.9074 0.3911
free energy = -0.112450434578E+03 energy without entropy= -0.112449608594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2266495E-04 (-0.3477619E-05)
number of electron 54.0000022 magnetization 1.9055062
augmentation part 2.4017052 magnetization 0.2047019
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9301
0.5860 0.6620 1.5422
free energy = -0.112450457243E+03 energy without entropy= -0.112449795434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1803639E-04 (-0.6427845E-05)
number of electron 54.0000022 magnetization 1.9052606
augmentation part 2.4026670 magnetization 0.2184006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9648
2.1718 0.8219 0.4328 0.4328
free energy = -0.112450475279E+03 energy without entropy= -0.112447637200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1837927E-04 (-0.3657123E-05)
number of electron 54.0000022 magnetization 1.9052583
augmentation part 2.4018549 magnetization 0.2075757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
2.2314 0.7713 0.7713 0.4263 0.4263
free energy = -0.112450456900E+03 energy without entropy= -0.112449307864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2686293E-04 (-0.3927566E-06)
number of electron 54.0000022 magnetization 1.9052364
augmentation part 2.4018655 magnetization 0.2075690
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9847
2.2735 1.0592 1.0592 0.6666 0.4249 0.4249
free energy = -0.112450483763E+03 energy without entropy= -0.112449326280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5645014E-05 (-0.1993654E-06)
number of electron 54.0000022 magnetization 1.9052364
augmentation part 2.4018655 magnetization 0.2075690
free energy = -0.112450489408E+03 energy without entropy= -0.112449291102E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6952 2 -59.1485 3 -59.4298 4 -59.5567 5 -58.9695
6 -59.6242 7 -42.4812 8 -42.5883 9 -42.4339 10 -41.7638
11 -41.8870 12 -41.8460 13 -42.4364 14 -42.4360 15 -42.4383
16 -41.8623 17 -41.9021 18 -41.9440 19 -80.3283 20 -79.7094
21 -80.3628
E-fermi : -5.6404 XC(G=0): -0.2719 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3540 1.00000
2 -24.8380 1.00000
3 -23.1739 1.00000
4 -19.3730 1.00000
5 -17.1862 1.00000
6 -16.9186 1.00000
7 -16.6553 1.00000
8 -14.5633 1.00000
9 -12.8250 1.00000
10 -11.8832 1.00000
11 -11.6269 1.00000
12 -10.9749 1.00000
13 -10.8605 1.00000
14 -10.6402 1.00000
15 -10.5343 1.00000
16 -10.5076 1.00000
17 -10.5053 1.00000
18 -10.2454 1.00000
19 -9.3094 1.00000
20 -8.3344 1.00000
21 -8.0807 1.00000
22 -7.6682 1.00000
23 -7.3000 1.00000
24 -6.9703 1.00000
25 -6.8350 1.00000
26 -6.6832 1.00000
27 -6.2555 1.00006
28 -5.7763 0.95253
29 -1.9696 -0.00000
30 -0.5987 -0.00000
31 -0.4765 -0.00000
32 -0.1737 0.00000
33 -0.1078 0.00000
34 0.0850 0.00000
35 0.1284 0.00000
36 0.2083 0.00000
37 0.2664 0.00000
38 0.2806 0.00000
39 0.2953 0.00000
40 0.3295 0.00000
41 0.3631 0.00000
42 0.4137 0.00000
43 0.4673 0.00000
44 0.4991 0.00000
45 0.5227 0.00000
46 0.5294 0.00000
47 0.5577 0.00000
48 0.5921 0.00000
49 0.6280 0.00000
50 0.6505 0.00000
51 0.7017 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 -25.3257 1.00000
2 -24.8248 1.00000
3 -22.1941 1.00000
4 -19.2082 1.00000
5 -16.9032 1.00000
6 -16.6504 1.00000
7 -16.2493 1.00000
8 -14.4316 1.00000
9 -12.7738 1.00000
10 -11.8217 1.00000
11 -11.5754 1.00000
12 -10.9512 1.00000
13 -10.8434 1.00000
14 -10.6170 1.00000
15 -10.5294 1.00000
16 -10.2724 1.00000
17 -10.2704 1.00000
18 -10.1660 1.00000
19 -8.9412 1.00000
20 -8.0073 1.00000
21 -7.7161 1.00000
22 -7.3543 1.00000
23 -7.1393 1.00000
24 -6.7739 1.00000
25 -6.6773 1.00000
26 -6.1090 1.00227
27 -5.5032 0.04514
28 -3.1660 -0.00000
29 -1.7149 -0.00000
30 -0.4938 -0.00000
31 -0.3309 -0.00000
32 -0.1422 0.00000
33 -0.0692 0.00000
34 0.1170 0.00000
35 0.1721 0.00000
36 0.2438 0.00000
37 0.3080 0.00000
38 0.3253 0.00000
39 0.3473 0.00000
40 0.3859 0.00000
41 0.4078 0.00000
42 0.4870 0.00000
43 0.5049 0.00000
44 0.5578 0.00000
45 0.5696 0.00000
46 0.5848 0.00000
47 0.6055 0.00000
48 0.6412 0.00000
49 0.6712 0.00000
50 0.6867 0.00000
51 0.7491 0.00000
52 0.7703 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.634 27.400 0.000 -0.000 -0.013 0.000 -0.001 -0.025
27.400 38.243 0.000 -0.001 -0.018 0.000 -0.001 -0.034
0.000 0.000 4.355 0.000 -0.000 8.124 0.000 -0.000
-0.000 -0.001 0.000 4.356 0.001 0.000 8.127 0.002
-0.013 -0.018 -0.000 0.001 4.355 -0.000 0.002 8.124
0.000 0.000 8.124 0.000 -0.000 15.166 0.001 -0.000
-0.001 -0.001 0.000 8.127 0.002 0.001 15.171 0.003
-0.025 -0.034 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.001 0.001 -0.012 -0.001 0.002 -0.022
27.404 38.249 -0.001 0.001 -0.017 -0.001 0.003 -0.031
-0.001 -0.001 4.356 0.001 -0.000 8.127 0.001 -0.000
0.001 0.001 0.001 4.357 0.001 0.001 8.128 0.002
-0.012 -0.017 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.001 -0.001 8.127 0.001 -0.000 15.171 0.003 -0.000
0.002 0.003 0.001 8.128 0.002 0.003 15.172 0.004
-0.022 -0.031 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.901 -6.180 -0.319 0.915 0.029 0.149 -0.408 -0.016
-6.180 3.405 0.228 -0.634 0.074 -0.102 0.271 -0.015
-0.319 0.228 5.450 0.602 -0.195 -1.732 -0.283 0.087
0.915 -0.634 0.602 4.784 0.494 -0.282 -1.458 -0.216
0.029 0.074 -0.195 0.494 6.316 0.088 -0.217 -2.060
0.149 -0.102 -1.732 -0.282 0.088 0.576 0.118 -0.038
-0.408 0.271 -0.283 -1.458 -0.217 0.118 0.466 0.093
-0.016 -0.015 0.087 -0.216 -2.060 -0.038 0.093 0.702
total augmentation occupancy for first ion, spin component: 2
0.031 -0.023 0.010 -0.016 0.029 -0.004 0.005 -0.015
-0.023 0.014 -0.003 -0.001 -0.033 0.001 -0.001 0.012
0.010 -0.003 -0.003 -0.012 -0.002 -0.002 0.004 -0.001
-0.016 -0.001 -0.012 0.025 0.009 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.009 0.011 -0.001 -0.003 -0.016
-0.004 0.001 -0.002 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.015 0.012 -0.001 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 921.96293 1879.87166 877.72938 96.16971 -233.70842 -154.36451
Hartree 1592.18023 2413.17973 1592.07027 89.53822 -192.68955 -137.80931
E(xc) -214.97575 -214.22006 -214.29257 -0.09611 0.09017 -0.01765
Local -3089.45440 -4855.62193 -3030.69503 -188.33287 417.97426 292.65568
n-local -86.48783 -89.32509 -91.30019 -0.27521 -4.16436 0.49473
augment 14.46955 14.37762 14.32520 -0.03165 1.46335 0.10198
Kinetic 858.32071 847.81380 848.12554 3.18073 10.67379 -1.11999
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0404235 -2.9801144 -3.0932403 0.1528167 -0.3607640 -0.0590621
in kB -0.4059415 -0.3978893 -0.4129933 0.0204033 -0.0481673 -0.0078857
external PRESSURE = -0.4056080 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.388E+02 0.311E+01 0.240E+02 0.435E+02 -.331E+01 -.233E+02 -.474E+01 0.142E+00 -.824E+00 0.108E-02 -.121E-02 -.677E-03
-.609E+02 0.339E+02 0.132E+03 0.587E+02 -.363E+02 -.131E+03 0.212E+01 0.227E+01 -.126E+01 0.255E-03 -.823E-03 0.772E-03
-.107E+03 -.165E+03 0.620E+02 0.108E+03 0.166E+03 -.617E+02 -.615E+00 -.771E+00 -.288E+00 -.661E-05 -.799E-03 0.182E-04
0.757E+02 0.194E+03 -.851E+02 -.774E+02 -.199E+03 0.891E+02 0.154E+01 0.509E+01 -.395E+01 -.111E-04 0.100E-04 -.446E-03
0.150E+02 -.149E+01 0.145E+01 -.149E+02 0.158E+01 -.146E+01 -.887E-01 -.137E+00 0.117E-01 0.182E-03 -.303E-04 -.155E-03
0.180E+03 -.134E+03 0.285E+02 -.186E+03 0.138E+03 -.309E+02 0.524E+01 -.332E+01 0.248E+01 -.725E-03 -.176E-03 -.431E-03
-.222E+02 0.301E+02 0.738E+02 0.229E+02 -.330E+02 -.785E+02 -.810E+00 0.297E+01 0.471E+01 0.420E-04 -.713E-04 0.283E-03
-.328E+02 -.471E+02 0.547E+02 0.348E+02 0.500E+02 -.592E+02 -.190E+01 -.292E+01 0.452E+01 -.182E-04 -.263E-03 0.259E-03
-.213E+02 -.588E+02 -.387E+02 0.211E+02 0.616E+02 0.436E+02 0.202E+00 -.279E+01 -.502E+01 0.409E-04 -.303E-03 -.242E-03
-.365E+02 0.739E+02 -.137E+02 0.406E+02 -.778E+02 0.141E+02 -.407E+01 0.391E+01 -.425E+00 -.243E-04 0.427E-04 -.936E-04
0.256E+02 0.110E+02 -.738E+02 -.266E+02 -.896E+01 0.789E+02 0.930E+00 -.207E+01 -.507E+01 0.129E-04 -.638E-05 -.664E-04
0.642E+02 0.531E+02 0.118E+02 -.690E+02 -.556E+02 -.136E+02 0.476E+01 0.249E+01 0.174E+01 0.139E-03 0.594E-04 0.114E-04
-.338E+02 0.313E+02 -.178E+01 0.383E+02 -.349E+02 0.202E+01 -.452E+01 0.361E+01 -.252E+00 0.408E-03 -.272E-03 -.734E-06
0.250E+02 -.985E+01 0.443E+02 -.275E+02 0.110E+02 -.493E+02 0.252E+01 -.114E+01 0.509E+01 -.167E-03 0.115E-03 -.441E-03
0.223E+02 -.195E+02 -.419E+02 -.245E+02 0.217E+02 0.468E+02 0.218E+01 -.225E+01 -.488E+01 -.151E-03 0.216E-03 0.406E-03
0.804E+02 0.156E+02 0.346E+01 -.850E+02 -.189E+02 -.365E+01 0.460E+01 0.319E+01 0.195E+00 -.608E-04 -.115E-03 -.110E-04
0.347E+02 -.697E+02 -.356E+02 -.358E+02 0.743E+02 0.388E+02 0.109E+01 -.458E+01 -.315E+01 -.613E-04 -.321E-04 0.612E-05
0.180E+02 -.433E+02 0.635E+02 -.168E+02 0.451E+02 -.687E+02 -.118E+01 -.172E+01 0.518E+01 0.479E-04 -.110E-03 -.667E-04
0.726E+02 0.129E+03 0.202E+03 -.794E+02 -.129E+03 -.237E+03 0.680E+01 -.547E+00 0.353E+02 -.745E-04 0.316E-03 -.159E-03
-.270E+03 0.730E+02 -.182E+03 0.300E+03 -.790E+02 0.199E+03 -.295E+02 0.595E+01 -.172E+02 -.109E-03 -.133E-02 0.518E-03
0.359E+02 -.103E+03 -.213E+03 -.251E+02 0.107E+03 0.245E+03 -.108E+02 -.339E+01 -.320E+02 0.227E-02 0.204E-03 -.353E-03
-----------------------------------------------------------------------------------------------
0.262E+02 -.397E+01 0.151E+02 0.782E-13 -.426E-13 0.284E-13 -.262E+02 0.398E+01 -.151E+02 0.307E-02 -.458E-02 -.870E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05541 10.02059 10.58286 -0.046261 -0.049673 -0.095417
6.93177 10.82731 9.13244 -0.078436 -0.155263 -0.055932
7.34918 12.09856 9.23469 0.008555 0.171096 0.039326
4.82567 7.70104 10.98721 -0.119473 -0.011167 0.056645
24.50143 10.01355 9.66788 -0.026677 -0.049266 -0.004220
3.96504 11.78917 10.73681 -0.003339 -0.053549 0.010681
7.08920 10.25582 8.20833 -0.027526 0.028204 0.051921
7.71827 12.65854 8.36995 0.118696 -0.003382 -0.005633
7.30509 12.63906 10.18790 -0.043495 -0.004870 -0.109838
5.61648 6.94145 11.06763 0.053900 -0.033948 -0.012126
4.64736 8.12825 11.99027 -0.034651 -0.056984 -0.002697
3.89820 7.21907 10.64410 0.017156 0.025201 -0.037497
25.35179 9.33544 9.71518 -0.016728 0.034948 -0.002764
24.02875 10.22724 8.71086 0.024019 0.007262 0.028109
24.09215 10.43620 10.58340 0.017423 0.005231 -0.019782
3.06291 11.15807 10.69872 -0.018422 -0.032841 0.004446
3.75343 12.67783 11.34849 -0.024138 -0.002195 0.028879
4.20722 12.12185 9.71469 -0.008854 0.025983 -0.064759
5.19468 8.71369 10.04197 0.061994 0.099929 0.017143
7.37702 9.69966 11.46335 0.067169 -0.002531 0.064373
5.05675 11.09673 11.33425 0.079086 0.057816 0.109142
-----------------------------------------------------------------------------------
total drift: 0.001981 0.005419 -0.036211
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4504894081 eV
energy without entropy= -112.4492911016 energy(sigma->0) = -112.45008997
d Force = 0.1616614E-02[ 0.143E-02, 0.181E-02] d Energy = 0.1624907E-02-0.829E-05
d Force = 0.1014663E+00[ 0.104E+00, 0.985E-01] d Ewald = 0.1014654E+00 0.895E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001625 1 .order -0.001617 -0.001807 -0.001427
(g-gl).g = 0.151E-01 g.g = 0.151E-01 gl.gl = 0.765E-02
g(Force) = 0.151E-01 g(Stress)= 0.000E+00 ortho = 0.157E-04
gamma = 1.97010
trial = 0.11969
opt step = 0.47875 (harmonic = 0.56917) maximal distance =0.01087031
next E = -112.453160 (d E = -0.00430)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6138510E-03 (-0.1061512E+00)
number of electron 54.0000028 magnetization 1.9055523
augmentation part 2.4008948 magnetization 0.2040763
free energy = -0.112451097614E+03 energy without entropy= -0.112450445239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1545689E-02 (-0.2362746E-02)
number of electron 54.0000028 magnetization 1.9046117
augmentation part 2.4035766 magnetization 0.2291603
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4892
0.4892
free energy = -0.112452643303E+03 energy without entropy= -0.112447864344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2573759E-04 (-0.1068463E-03)
number of electron 54.0000028 magnetization 1.9047973
augmentation part 2.4013841 magnetization 0.2005784
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6391
0.8994 0.3788
free energy = -0.112452617565E+03 energy without entropy= -0.112452401426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2041992E-03 (-0.3191544E-04)
number of electron 54.0000028 magnetization 1.9055890
augmentation part 2.4010449 magnetization 0.1978501
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
0.5403 0.6879 1.5601
free energy = -0.112452821764E+03 energy without entropy= -0.112453058496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1126877E-03 (-0.5797354E-04)
number of electron 54.0000028 magnetization 1.9048875
augmentation part 2.4039877 magnetization 0.2400390
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9702
2.1982 0.8212 0.4307 0.4307
free energy = -0.112452934452E+03 energy without entropy= -0.112446629818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1764678E-03 (-0.3358401E-04)
number of electron 54.0000028 magnetization 1.9049330
augmentation part 2.4014393 magnetization 0.2058319
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9271
2.2638 0.7652 0.7652 0.4208 0.4208
free energy = -0.112452757984E+03 energy without entropy= -0.112451640955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2259290E-03 (-0.3900384E-05)
number of electron 54.0000028 magnetization 1.9049236
augmentation part 2.4015203 magnetization 0.2066139
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9722
2.3103 1.0103 1.0103 0.4194 0.4194 0.6636
free energy = -0.112452983913E+03 energy without entropy= -0.112451722317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2415187E-04 (-0.1415762E-05)
number of electron 54.0000028 magnetization 1.9049373
augmentation part 2.4016907 magnetization 0.2075228
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
2.3906 1.1896 1.1896 0.4192 0.4192 0.7491 0.6765
free energy = -0.112453008065E+03 energy without entropy= -0.112451606011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1557711E-04 (-0.2081584E-06)
number of electron 54.0000028 magnetization 1.9049188
augmentation part 2.4017274 magnetization 0.2085393
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
2.4087 1.2821 1.2821 0.4198 0.4198 0.8540 0.8540 0.6432
free energy = -0.112453023642E+03 energy without entropy= -0.112451461540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1372016E-04 (-0.1699580E-06)
number of electron 54.0000028 magnetization 1.9049088
augmentation part 2.4016838 magnetization 0.2082658
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
2.4500 1.3621 1.3621 0.9248 0.9248 0.4197 0.4197 0.6610 0.6610
free energy = -0.112453037362E+03 energy without entropy= -0.112451514475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4302215E-05 (-0.3384286E-07)
number of electron 54.0000028 magnetization 1.9049088
augmentation part 2.4016838 magnetization 0.2082658
free energy = -0.112453041664E+03 energy without entropy= -0.112451538414E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6933 2 -59.1397 3 -59.4231 4 -59.5616 5 -58.9692
6 -59.6131 7 -42.4922 8 -42.5920 9 -42.4730 10 -41.7719
11 -41.9014 12 -41.8591 13 -42.4474 14 -42.4417 15 -42.4307
16 -41.8663 17 -41.9044 18 -41.9441 19 -80.3377 20 -79.7124
21 -80.3581
E-fermi : -5.6408 XC(G=0): -0.2724 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3523 1.00000
2 -24.8394 1.00000
3 -23.1704 1.00000
4 -19.3557 1.00000
5 -17.1890 1.00000
6 -16.9208 1.00000
7 -16.6635 1.00000
8 -14.5752 1.00000
9 -12.8280 1.00000
10 -11.8824 1.00000
11 -11.6311 1.00000
12 -10.9634 1.00000
13 -10.8645 1.00000
14 -10.6326 1.00000
15 -10.5428 1.00000
16 -10.5147 1.00000
17 -10.5034 1.00000
18 -10.2467 1.00000
19 -9.3215 1.00000
20 -8.3397 1.00000
21 -8.0689 1.00000
22 -7.6660 1.00000
23 -7.3031 1.00000
24 -6.9671 1.00000
25 -6.8342 1.00000
26 -6.6819 1.00000
27 -6.2675 1.00004
28 -5.7766 0.95234
29 -1.9784 -0.00000
30 -0.5980 -0.00000
31 -0.4741 -0.00000
32 -0.1791 0.00000
33 -0.1030 0.00000
34 0.0936 0.00000
35 0.1321 0.00000
36 0.2145 0.00000
37 0.2701 0.00000
38 0.2835 0.00000
39 0.3001 0.00000
40 0.3359 0.00000
41 0.3648 0.00000
42 0.4190 0.00000
43 0.4737 0.00000
44 0.5051 0.00000
45 0.5346 0.00000
46 0.5449 0.00000
47 0.5734 0.00000
48 0.6013 0.00000
49 0.6291 0.00000
50 0.6576 0.00000
51 0.7093 0.00000
52 0.7489 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3240 1.00000
2 -24.8262 1.00000
3 -22.1886 1.00000
4 -19.1913 1.00000
5 -16.9053 1.00000
6 -16.6587 1.00000
7 -16.2521 1.00000
8 -14.4443 1.00000
9 -12.7770 1.00000
10 -11.8219 1.00000
11 -11.5795 1.00000
12 -10.9402 1.00000
13 -10.8473 1.00000
14 -10.6103 1.00000
15 -10.5378 1.00000
16 -10.2796 1.00000
17 -10.2683 1.00000
18 -10.1700 1.00000
19 -8.9509 1.00000
20 -8.0043 1.00000
21 -7.7207 1.00000
22 -7.3406 1.00000
23 -7.1450 1.00000
24 -6.7657 1.00000
25 -6.6783 1.00000
26 -6.1186 1.00187
27 -5.5040 0.04574
28 -3.1666 -0.00000
29 -1.7229 -0.00000
30 -0.4922 -0.00000
31 -0.3267 -0.00000
32 -0.1483 0.00000
33 -0.0660 0.00000
34 0.1095 0.00000
35 0.1722 0.00000
36 0.2315 0.00000
37 0.3042 0.00000
38 0.3263 0.00000
39 0.3392 0.00000
40 0.3744 0.00000
41 0.4039 0.00000
42 0.4680 0.00000
43 0.4909 0.00000
44 0.5490 0.00000
45 0.5506 0.00000
46 0.5792 0.00000
47 0.5864 0.00000
48 0.6364 0.00000
49 0.6693 0.00000
50 0.6785 0.00000
51 0.7356 0.00000
52 0.7642 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 -0.000 -0.000 -0.013 -0.000 -0.000 -0.025
27.399 38.242 -0.000 -0.000 -0.018 -0.001 -0.001 -0.034
-0.000 -0.000 4.355 0.000 0.000 8.124 0.000 0.000
-0.000 -0.000 0.000 4.356 0.001 0.000 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.000 -0.001 8.124 0.000 0.000 15.166 0.001 0.000
-0.000 -0.001 0.000 8.127 0.002 0.001 15.171 0.003
-0.025 -0.034 0.000 0.002 8.124 0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.636 27.404 -0.001 0.001 -0.012 -0.001 0.002 -0.022
27.404 38.248 -0.001 0.002 -0.017 -0.002 0.003 -0.031
-0.001 -0.001 4.356 0.001 -0.000 8.127 0.001 -0.000
0.001 0.002 0.001 4.357 0.001 0.001 8.128 0.002
-0.012 -0.017 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.001 -0.002 8.127 0.001 -0.000 15.170 0.003 -0.000
0.002 0.003 0.001 8.128 0.002 0.003 15.172 0.004
-0.022 -0.031 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.881 -6.168 -0.314 0.889 0.025 0.147 -0.398 -0.014
-6.168 3.398 0.226 -0.619 0.076 -0.101 0.265 -0.017
-0.314 0.226 5.455 0.601 -0.184 -1.735 -0.282 0.083
0.889 -0.619 0.601 4.780 0.497 -0.282 -1.456 -0.218
0.025 0.076 -0.184 0.497 6.293 0.084 -0.219 -2.051
0.147 -0.101 -1.735 -0.282 0.084 0.577 0.118 -0.037
-0.398 0.265 -0.282 -1.456 -0.219 0.118 0.465 0.094
-0.014 -0.017 0.083 -0.218 -2.051 -0.037 0.094 0.699
total augmentation occupancy for first ion, spin component: 2
0.030 -0.023 0.010 -0.016 0.029 -0.003 0.005 -0.015
-0.023 0.014 -0.003 -0.001 -0.033 0.001 -0.001 0.012
0.010 -0.003 -0.004 -0.011 -0.002 -0.002 0.004 -0.001
-0.016 -0.001 -0.011 0.024 0.008 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.008 0.010 -0.001 -0.003 -0.015
-0.003 0.001 -0.002 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.015 0.012 -0.001 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 922.15879 1879.30795 877.75704 96.33641 -232.44171 -152.30688
Hartree 1592.21207 2413.04870 1591.81500 89.72915 -192.13377 -136.51411
E(xc) -214.98866 -214.23981 -214.31048 -0.09768 0.09362 -0.01311
Local -3089.57672 -4855.08732 -3030.35037 -188.72168 416.33373 289.44795
n-local -86.55004 -89.35616 -91.35924 -0.24449 -4.17188 0.51286
augment 14.45953 14.37220 14.32359 -0.03833 1.45738 0.09222
Kinetic 858.36086 847.93831 848.29387 3.13989 10.52746 -1.39764
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9800214 -3.0719706 -2.8864511 0.1032641 -0.3351775 -0.1787180
in kB -0.3978769 -0.4101535 -0.3853839 0.0137873 -0.0447511 -0.0238615
external PRESSURE = -0.3978047 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.389E+02 0.371E+01 0.233E+02 0.436E+02 -.383E+01 -.226E+02 -.470E+01 0.116E+00 -.694E+00 -.770E-03 -.178E-02 -.866E-04
-.614E+02 0.336E+02 0.131E+03 0.592E+02 -.358E+02 -.130E+03 0.210E+01 0.233E+01 -.125E+01 0.145E-03 -.158E-02 -.148E-03
-.106E+03 -.165E+03 0.621E+02 0.107E+03 0.166E+03 -.618E+02 -.582E+00 -.913E+00 -.379E+00 0.554E-03 -.501E-03 -.168E-03
0.754E+02 0.194E+03 -.845E+02 -.770E+02 -.199E+03 0.885E+02 0.153E+01 0.511E+01 -.393E+01 -.693E-03 -.131E-02 -.355E-04
0.152E+02 -.128E+01 0.137E+01 -.152E+02 0.137E+01 -.136E+01 -.919E-01 -.999E-01 0.315E-01 0.369E-03 0.235E-03 -.153E-03
0.181E+03 -.133E+03 0.286E+02 -.186E+03 0.137E+03 -.311E+02 0.527E+01 -.326E+01 0.246E+01 -.197E-04 -.167E-02 0.522E-03
-.223E+02 0.302E+02 0.739E+02 0.231E+02 -.332E+02 -.786E+02 -.818E+00 0.299E+01 0.474E+01 0.530E-04 -.392E-03 -.362E-04
-.332E+02 -.465E+02 0.552E+02 0.353E+02 0.494E+02 -.598E+02 -.195E+01 -.285E+01 0.458E+01 0.174E-03 -.139E-03 -.401E-04
-.213E+02 -.591E+02 -.386E+02 0.211E+02 0.620E+02 0.437E+02 0.192E+00 -.285E+01 -.506E+01 0.105E-03 -.106E-03 -.160E-04
-.366E+02 0.738E+02 -.135E+02 0.407E+02 -.777E+02 0.139E+02 -.408E+01 0.391E+01 -.421E+00 -.255E-03 -.898E-04 -.100E-03
0.258E+02 0.111E+02 -.738E+02 -.268E+02 -.904E+01 0.789E+02 0.951E+00 -.206E+01 -.509E+01 -.161E-03 -.353E-03 -.172E-03
0.642E+02 0.532E+02 0.119E+02 -.690E+02 -.556E+02 -.138E+02 0.477E+01 0.249E+01 0.176E+01 0.116E-03 -.935E-04 0.722E-04
-.339E+02 0.312E+02 -.180E+01 0.385E+02 -.348E+02 0.204E+01 -.455E+01 0.361E+01 -.255E+00 0.576E-04 0.855E-04 -.245E-04
0.250E+02 -.995E+01 0.443E+02 -.275E+02 0.111E+02 -.494E+02 0.252E+01 -.115E+01 0.510E+01 0.970E-04 0.599E-04 0.107E-04
0.223E+02 -.195E+02 -.419E+02 -.244E+02 0.218E+02 0.467E+02 0.217E+01 -.226E+01 -.486E+01 0.891E-04 0.535E-04 -.502E-04
0.804E+02 0.160E+02 0.340E+01 -.850E+02 -.192E+02 -.357E+01 0.459E+01 0.322E+01 0.195E+00 -.840E-04 -.466E-03 0.710E-04
0.348E+02 -.698E+02 -.358E+02 -.360E+02 0.744E+02 0.390E+02 0.109E+01 -.459E+01 -.317E+01 -.608E-04 -.209E-03 0.911E-04
0.184E+02 -.434E+02 0.635E+02 -.172E+02 0.452E+02 -.688E+02 -.114E+01 -.175E+01 0.519E+01 -.697E-04 -.266E-03 -.147E-04
0.733E+02 0.129E+03 0.201E+03 -.801E+02 -.128E+03 -.236E+03 0.693E+01 -.666E+00 0.353E+02 -.108E-02 -.273E-02 0.348E-03
-.270E+03 0.734E+02 -.182E+03 0.299E+03 -.793E+02 0.199E+03 -.294E+02 0.594E+01 -.172E+02 -.565E-03 -.218E-02 -.357E-03
0.344E+02 -.104E+03 -.213E+03 -.232E+02 0.108E+03 0.245E+03 -.111E+02 -.382E+01 -.320E+02 -.986E-06 -.139E-02 0.411E-03
-----------------------------------------------------------------------------------------------
0.263E+02 -.343E+01 0.150E+02 -.711E-14 0.000E+00 0.284E-13 -.263E+02 0.345E+01 -.150E+02 -.200E-02 -.148E-01 0.123E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05608 10.02103 10.58509 -0.019880 -0.009850 -0.067763
6.93126 10.82701 9.13531 -0.053107 0.043097 0.032793
7.34643 12.10287 9.23565 -0.010514 -0.127662 -0.088744
4.82475 7.70043 10.98557 -0.105494 0.001285 0.034204
24.50066 10.01161 9.66754 -0.057287 -0.008211 0.038466
3.96578 11.78780 10.73707 0.002915 -0.040413 0.034824
7.08960 10.25701 8.21311 -0.006745 -0.004718 -0.005289
7.72148 12.64739 8.36599 0.125099 0.069074 -0.034001
7.30473 12.64658 10.18235 -0.059802 0.052408 -0.003363
5.61709 6.94218 11.06503 0.049510 -0.028962 -0.015394
4.64323 8.12438 11.98832 -0.028978 -0.042944 0.025991
3.89848 7.21913 10.64098 0.001409 0.007513 -0.052387
25.35168 9.33624 9.71513 0.012284 0.008004 -0.003313
24.02922 10.22763 8.71112 0.015967 0.007035 0.009092
24.09241 10.43667 10.58342 0.026883 -0.008277 -0.042498
3.06795 11.15202 10.69978 -0.040874 -0.046800 0.020690
3.75468 12.67443 11.34939 -0.066436 0.031947 0.045402
4.19942 12.12404 9.71510 0.029949 0.019272 -0.094125
5.19214 8.71729 10.04297 0.057103 0.076112 0.041178
7.37805 9.69850 11.46707 0.028215 -0.001531 0.041568
5.06268 11.10489 11.33498 0.099783 0.003621 0.082670
-----------------------------------------------------------------------------------
total drift: 0.003610 0.009317 -0.036862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4530416645 eV
energy without entropy= -112.4515384140 energy(sigma->0) = -112.45254058
d Force = 0.2578775E-02[ 0.878E-03, 0.428E-02] d Energy = 0.2552256E-02 0.265E-04
d Force = 0.3402752E+00[ 0.367E+00, 0.313E+00] d Ewald = 0.3402530E+00 0.221E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7595590E-05 (-0.7062380E-02)
number of electron 54.0000030 magnetization 1.9049869
augmentation part 2.4014238 magnetization 0.2070627
free energy = -0.112453029767E+03 energy without entropy= -0.112451685304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1029764E-03 (-0.1558311E-03)
number of electron 54.0000030 magnetization 1.9047485
augmentation part 2.4020621 magnetization 0.2132893
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5009
0.5009
free energy = -0.112453132743E+03 energy without entropy= -0.112450749689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6664971E-05 (-0.6933823E-05)
number of electron 54.0000030 magnetization 1.9047485
augmentation part 2.4020621 magnetization 0.2132893
free energy = -0.112453126078E+03 energy without entropy= -0.112451869588E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6923 2 -59.1354 3 -59.4213 4 -59.5620 5 -58.9749
6 -59.6120 7 -42.4934 8 -42.5941 9 -42.4848 10 -41.7722
11 -41.9025 12 -41.8627 13 -42.4523 14 -42.4450 15 -42.4297
16 -41.8685 17 -41.9051 18 -41.9444 19 -80.3384 20 -79.7103
21 -80.3597
E-fermi : -5.6417 XC(G=0): -0.2722 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3519 1.00000
2 -24.8397 1.00000
3 -23.1664 1.00000
4 -19.3501 1.00000
5 -17.1920 1.00000
6 -16.9216 1.00000
7 -16.6654 1.00000
8 -14.5784 1.00000
9 -12.8289 1.00000
10 -11.8817 1.00000
11 -11.6325 1.00000
12 -10.9600 1.00000
13 -10.8659 1.00000
14 -10.6307 1.00000
15 -10.5448 1.00000
16 -10.5195 1.00000
17 -10.5046 1.00000
18 -10.2463 1.00000
19 -9.3232 1.00000
20 -8.3392 1.00000
21 -8.0653 1.00000
22 -7.6648 1.00000
23 -7.3035 1.00000
24 -6.9652 1.00000
25 -6.8331 1.00000
26 -6.6811 1.00000
27 -6.2702 1.00004
28 -5.7780 0.95331
29 -1.9804 -0.00000
30 -0.6017 -0.00000
31 -0.4760 -0.00000
32 -0.1802 0.00000
33 -0.1033 0.00000
34 0.0942 0.00000
35 0.1355 0.00000
36 0.2159 0.00000
37 0.2706 0.00000
38 0.2863 0.00000
39 0.3020 0.00000
40 0.3408 0.00000
41 0.3659 0.00000
42 0.4189 0.00000
43 0.4773 0.00000
44 0.5077 0.00000
45 0.5379 0.00000
46 0.5488 0.00000
47 0.5780 0.00000
48 0.6054 0.00000
49 0.6329 0.00000
50 0.6625 0.00000
51 0.7124 0.00000
52 0.7522 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 -24.8264 1.00000
3 -22.1857 1.00000
4 -19.1860 1.00000
5 -16.9062 1.00000
6 -16.6605 1.00000
7 -16.2564 1.00000
8 -14.4479 1.00000
9 -12.7779 1.00000
10 -11.8215 1.00000
11 -11.5809 1.00000
12 -10.9369 1.00000
13 -10.8485 1.00000
14 -10.6085 1.00000
15 -10.5398 1.00000
16 -10.2842 1.00000
17 -10.2694 1.00000
18 -10.1705 1.00000
19 -8.9530 1.00000
20 -8.0030 1.00000
21 -7.7217 1.00000
22 -7.3367 1.00000
23 -7.1458 1.00000
24 -6.7640 1.00000
25 -6.6778 1.00000
26 -6.1202 1.00185
27 -5.5043 0.04480
28 -3.1710 -0.00000
29 -1.7249 -0.00000
30 -0.4884 -0.00000
31 -0.3086 0.00000
32 -0.1466 0.00000
33 -0.0625 0.00000
34 0.1081 0.00000
35 0.1675 0.00000
36 0.2275 0.00000
37 0.2990 0.00000
38 0.3376 0.00000
39 0.3440 0.00000
40 0.3779 0.00000
41 0.4061 0.00000
42 0.4661 0.00000
43 0.4895 0.00000
44 0.5432 0.00000
45 0.5485 0.00000
46 0.5767 0.00000
47 0.5820 0.00000
48 0.6333 0.00000
49 0.6650 0.00000
50 0.6691 0.00000
51 0.7352 0.00000
52 0.7630 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 -0.000 -0.000 -0.013 -0.000 -0.000 -0.025
27.399 38.242 -0.000 -0.000 -0.018 -0.001 -0.001 -0.034
-0.000 -0.000 4.355 0.000 0.000 8.124 0.000 0.000
-0.000 -0.000 0.000 4.356 0.001 0.000 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.000 -0.001 8.124 0.000 0.000 15.166 0.001 0.000
-0.000 -0.001 0.000 8.127 0.002 0.001 15.170 0.003
-0.025 -0.034 0.000 0.002 8.124 0.000 0.003 15.165
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.001 0.001 -0.012 -0.001 0.002 -0.022
27.403 38.248 -0.001 0.002 -0.017 -0.002 0.003 -0.031
-0.001 -0.001 4.356 0.001 -0.000 8.127 0.001 -0.000
0.001 0.002 0.001 4.357 0.001 0.001 8.127 0.002
-0.012 -0.017 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.001 -0.002 8.127 0.001 -0.000 15.170 0.003 -0.000
0.002 0.003 0.001 8.127 0.002 0.003 15.172 0.004
-0.022 -0.031 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.877 -6.165 -0.313 0.884 0.024 0.147 -0.396 -0.013
-6.165 3.396 0.226 -0.617 0.077 -0.101 0.264 -0.017
-0.313 0.226 5.457 0.600 -0.182 -1.735 -0.282 0.082
0.884 -0.617 0.600 4.780 0.498 -0.282 -1.456 -0.218
0.024 0.077 -0.182 0.498 6.288 0.083 -0.219 -2.050
0.147 -0.101 -1.735 -0.282 0.083 0.577 0.118 -0.036
-0.396 0.264 -0.282 -1.456 -0.219 0.118 0.465 0.094
-0.013 -0.017 0.082 -0.218 -2.050 -0.036 0.094 0.698
total augmentation occupancy for first ion, spin component: 2
0.029 -0.022 0.010 -0.016 0.029 -0.003 0.005 -0.015
-0.022 0.014 -0.003 -0.001 -0.032 0.002 -0.001 0.012
0.010 -0.003 -0.004 -0.011 -0.002 -0.002 0.004 -0.001
-0.016 -0.001 -0.011 0.024 0.008 0.004 -0.011 -0.002
0.029 -0.032 -0.002 0.008 0.010 -0.001 -0.003 -0.015
-0.003 0.002 -0.002 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.015 0.012 -0.001 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 922.20728 1879.16308 877.75692 96.38290 -232.10917 -151.77719
Hartree 1592.21561 2412.93876 1591.66766 89.77226 -191.96161 -136.18450
E(xc) -214.98904 -214.24213 -214.31239 -0.09826 0.09455 -0.01186
Local -3089.60136 -4854.87882 -3030.17758 -188.81608 415.86296 288.62660
n-local -86.56402 -89.36006 -91.37069 -0.23300 -4.17358 0.51955
augment 14.45479 14.36908 14.32202 -0.04060 1.45662 0.09007
Kinetic 858.36834 847.97871 848.33397 3.13264 10.49856 -1.46755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9642510 -3.0872329 -2.8359417 0.0998424 -0.3316610 -0.2048757
in kB -0.3957713 -0.4121912 -0.3786401 0.0133304 -0.0442816 -0.0273539
external PRESSURE = -0.3955342 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.389E+02 0.387E+01 0.231E+02 0.436E+02 -.397E+01 -.225E+02 -.469E+01 0.113E+00 -.655E+00 0.113E-01 -.123E-01 0.333E-02
-.615E+02 0.335E+02 0.131E+03 0.594E+02 -.357E+02 -.130E+03 0.209E+01 0.235E+01 -.124E+01 0.946E-02 0.126E-02 0.726E-03
-.106E+03 -.165E+03 0.621E+02 0.107E+03 0.166E+03 -.618E+02 -.570E+00 -.948E+00 -.401E+00 0.342E-02 -.238E-01 0.127E-02
0.753E+02 0.194E+03 -.844E+02 -.769E+02 -.199E+03 0.883E+02 0.152E+01 0.512E+01 -.393E+01 0.112E-01 0.670E-02 0.312E-02
0.153E+02 -.122E+01 0.134E+01 -.152E+02 0.131E+01 -.133E+01 -.923E-01 -.901E-01 0.363E-01 0.731E-03 0.457E-02 0.188E-02
0.181E+03 -.133E+03 0.287E+02 -.186E+03 0.136E+03 -.311E+02 0.528E+01 -.325E+01 0.246E+01 -.238E-02 -.192E-03 -.647E-02
-.223E+02 0.302E+02 0.739E+02 0.231E+02 -.332E+02 -.787E+02 -.820E+00 0.299E+01 0.474E+01 0.146E-03 0.387E-03 0.111E-02
-.333E+02 -.464E+02 0.553E+02 0.354E+02 0.493E+02 -.599E+02 -.196E+01 -.283E+01 0.460E+01 0.288E-04 -.408E-03 0.891E-03
-.213E+02 -.592E+02 -.386E+02 0.211E+02 0.621E+02 0.437E+02 0.189E+00 -.287E+01 -.508E+01 0.192E-02 -.407E-02 0.126E-02
-.366E+02 0.738E+02 -.135E+02 0.407E+02 -.777E+02 0.139E+02 -.408E+01 0.390E+01 -.420E+00 0.472E-03 0.184E-02 0.108E-02
0.259E+02 0.111E+02 -.738E+02 -.268E+02 -.906E+01 0.789E+02 0.956E+00 -.206E+01 -.509E+01 0.275E-02 0.128E-02 -.387E-03
0.642E+02 0.532E+02 0.120E+02 -.690E+02 -.556E+02 -.138E+02 0.477E+01 0.249E+01 0.176E+01 0.100E-02 0.440E-03 0.126E-02
-.339E+02 0.312E+02 -.180E+01 0.385E+02 -.348E+02 0.205E+01 -.455E+01 0.361E+01 -.256E+00 0.663E-02 -.443E-02 0.509E-03
0.250E+02 -.998E+01 0.443E+02 -.275E+02 0.111E+02 -.494E+02 0.252E+01 -.116E+01 0.510E+01 -.314E-02 0.215E-02 -.670E-02
0.222E+02 -.196E+02 -.419E+02 -.244E+02 0.218E+02 0.467E+02 0.217E+01 -.226E+01 -.486E+01 -.240E-02 0.336E-02 0.610E-02
0.804E+02 0.160E+02 0.338E+01 -.850E+02 -.193E+02 -.355E+01 0.459E+01 0.323E+01 0.196E+00 -.214E-02 0.252E-03 -.617E-03
0.349E+02 -.698E+02 -.358E+02 -.361E+02 0.744E+02 0.390E+02 0.108E+01 -.459E+01 -.317E+01 -.107E-02 0.185E-02 -.332E-03
0.185E+02 -.434E+02 0.635E+02 -.173E+02 0.452E+02 -.688E+02 -.113E+01 -.176E+01 0.519E+01 0.173E-02 -.477E-03 -.910E-03
0.734E+02 0.129E+03 0.201E+03 -.803E+02 -.128E+03 -.236E+03 0.695E+01 -.688E+00 0.353E+02 0.281E-01 -.313E-01 0.314E-02
-.270E+03 0.734E+02 -.182E+03 0.299E+03 -.794E+02 0.199E+03 -.294E+02 0.595E+01 -.172E+02 -.399E-02 0.592E-02 -.341E-01
0.340E+02 -.105E+03 -.213E+03 -.227E+02 0.109E+03 0.245E+03 -.111E+02 -.391E+01 -.320E+02 -.310E-01 -.851E-01 -.709E-02
-----------------------------------------------------------------------------------------------
0.263E+02 -.321E+01 0.150E+02 -.426E-13 -.284E-13 -.853E-13 -.264E+02 0.335E+01 -.150E+02 0.327E-01 -.132E+00 -.309E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05625 10.02114 10.58567 -0.014438 0.000996 -0.061072
6.93113 10.82693 9.13605 -0.048557 0.090665 0.057815
7.34572 12.10398 9.23589 -0.013841 -0.199665 -0.121826
4.82451 7.70028 10.98514 -0.101750 0.004385 0.025714
24.50046 10.01111 9.66745 -0.064842 0.001944 0.049164
3.96597 11.78745 10.73714 0.004100 -0.038444 0.041626
7.08970 10.25732 8.21434 -0.001015 -0.014452 -0.020572
7.72231 12.64451 8.36497 0.126073 0.087595 -0.039886
7.30464 12.64851 10.18092 -0.063964 0.067307 0.023945
5.61724 6.94237 11.06436 0.048292 -0.027976 -0.016104
4.64217 8.12338 11.98782 -0.027487 -0.039380 0.033584
3.89855 7.21914 10.64018 -0.002249 0.003126 -0.056192
25.35165 9.33645 9.71511 0.016296 0.003631 -0.003599
24.02935 10.22773 8.71119 0.015769 0.005902 0.008003
24.09248 10.43679 10.58342 0.030715 -0.013455 -0.051407
3.06925 11.15046 10.70005 -0.045537 -0.049704 0.025203
3.75500 12.67355 11.34963 -0.076995 0.039790 0.049619
4.19741 12.12461 9.71521 0.040088 0.017117 -0.100953
5.19149 8.71822 10.04323 0.055516 0.071052 0.044600
7.37832 9.69820 11.46803 0.019995 -0.001251 0.037637
5.06421 11.10699 11.33516 0.103828 -0.009184 0.074703
-----------------------------------------------------------------------------------
total drift: 0.002610 0.011623 -0.039133
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4531260781 eV
energy without entropy= -112.4518695882 energy(sigma->0) = -112.45270725
d Force = 0.1184834E-03[ 0.106E-04, 0.226E-03] d Energy = 0.8441364E-04 0.341E-04
d Force = 0.9650466E-01[ 0.983E-01, 0.947E-01] d Ewald = 0.9650432E-01 0.340E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1339214E-02 (-0.2228178E-01)
number of electron 54.0000034 magnetization 1.9052957
augmentation part 2.4001917 magnetization 0.2022205
free energy = -0.112454471957E+03 energy without entropy= -0.112453980205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1742506E-03 (-0.5707324E-03)
number of electron 54.0000034 magnetization 1.9046600
augmentation part 2.4027753 magnetization 0.2275666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3815
0.3815
free energy = -0.112454646208E+03 energy without entropy= -0.112450027879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.5282342E-05 (-0.4668280E-04)
number of electron 54.0000034 magnetization 1.9046034
augmentation part 2.4012873 magnetization 0.2083787
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6302
0.8667 0.3937
free energy = -0.112454640926E+03 energy without entropy= -0.112453007353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5982921E-04 (-0.1448117E-04)
number of electron 54.0000034 magnetization 1.9050974
augmentation part 2.4004394 magnetization 0.1988131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8104
1.3037 0.5638 0.5638
free energy = -0.112454700755E+03 energy without entropy= -0.112454600531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2077182E-04 (-0.1700832E-04)
number of electron 54.0000034 magnetization 1.9047788
augmentation part 2.4022132 magnetization 0.2233467
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
2.0896 0.8285 0.4224 0.4224
free energy = -0.112454721527E+03 energy without entropy= -0.112450762097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2245831E-05 (-0.8623784E-05)
number of electron 54.0000034 magnetization 1.9047788
augmentation part 2.4022132 magnetization 0.2233467
free energy = -0.112454723773E+03 energy without entropy= -0.112453060035E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6916 2 -59.1274 3 -59.4143 4 -59.5706 5 -58.9674
6 -59.6117 7 -42.4848 8 -42.5797 9 -42.4684 10 -41.7690
11 -41.9164 12 -41.8773 13 -42.4484 14 -42.4446 15 -42.4368
16 -41.8674 17 -41.9007 18 -41.9324 19 -80.3480 20 -79.7146
21 -80.3525
E-fermi : -5.6406 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 -25.3498 1.00000
2 -24.8375 1.00000
3 -23.1661 1.00000
4 -19.3516 1.00000
5 -17.1919 1.00000
6 -16.9210 1.00000
7 -16.6704 1.00000
8 -14.5685 1.00000
9 -12.8262 1.00000
10 -11.8800 1.00000
11 -11.6291 1.00000
12 -10.9586 1.00000
13 -10.8654 1.00000
14 -10.6252 1.00000
15 -10.5441 1.00000
16 -10.5157 1.00000
17 -10.5074 1.00000
18 -10.2456 1.00000
19 -9.3187 1.00000
20 -8.3442 1.00000
21 -8.0634 1.00000
22 -7.6684 1.00000
23 -7.3061 1.00000
24 -6.9690 1.00000
25 -6.8346 1.00000
26 -6.6815 1.00000
27 -6.2776 1.00003
28 -5.7764 0.95234
29 -1.9679 -0.00000
30 -0.5945 -0.00000
31 -0.4726 -0.00000
32 -0.1797 0.00000
33 -0.1046 0.00000
34 0.0963 0.00000
35 0.1314 0.00000
36 0.2176 0.00000
37 0.2765 0.00000
38 0.2868 0.00000
39 0.3042 0.00000
40 0.3415 0.00000
41 0.3661 0.00000
42 0.4246 0.00000
43 0.4750 0.00000
44 0.5053 0.00000
45 0.5372 0.00000
46 0.5528 0.00000
47 0.5811 0.00000
48 0.6035 0.00000
49 0.6313 0.00000
50 0.6619 0.00000
51 0.7124 0.00000
52 0.7496 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3213 1.00000
2 -24.8243 1.00000
3 -22.1805 1.00000
4 -19.1883 1.00000
5 -16.9055 1.00000
6 -16.6656 1.00000
7 -16.2550 1.00000
8 -14.4385 1.00000
9 -12.7754 1.00000
10 -11.8210 1.00000
11 -11.5766 1.00000
12 -10.9351 1.00000
13 -10.8481 1.00000
14 -10.6038 1.00000
15 -10.5391 1.00000
16 -10.2805 1.00000
17 -10.2721 1.00000
18 -10.1688 1.00000
19 -8.9480 1.00000
20 -8.0036 1.00000
21 -7.7271 1.00000
22 -7.3371 1.00000
23 -7.1489 1.00000
24 -6.7615 1.00000
25 -6.6800 1.00000
26 -6.1251 1.00163
27 -5.5039 0.04600
28 -3.1670 -0.00000
29 -1.7140 -0.00000
30 -0.4858 -0.00000
31 -0.3264 -0.00000
32 -0.1440 0.00000
33 -0.0544 0.00000
34 0.1149 0.00000
35 0.1789 0.00000
36 0.2318 0.00000
37 0.3029 0.00000
38 0.3304 0.00000
39 0.3377 0.00000
40 0.3799 0.00000
41 0.4047 0.00000
42 0.4697 0.00000
43 0.4881 0.00000
44 0.5476 0.00000
45 0.5616 0.00000
46 0.5818 0.00000
47 0.5900 0.00000
48 0.6429 0.00000
49 0.6658 0.00000
50 0.6781 0.00000
51 0.7338 0.00000
52 0.7655 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 -0.000 -0.000 -0.013 -0.001 -0.000 -0.025
27.399 38.242 -0.001 -0.000 -0.018 -0.001 -0.001 -0.034
-0.000 -0.001 4.355 0.000 0.000 8.124 0.000 0.000
-0.000 -0.000 0.000 4.356 0.001 0.000 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.001 -0.001 8.124 0.000 0.000 15.166 0.001 0.000
-0.000 -0.001 0.000 8.127 0.002 0.001 15.171 0.003
-0.025 -0.034 0.000 0.002 8.124 0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.001 0.001 -0.012 -0.002 0.002 -0.022
27.403 38.248 -0.001 0.002 -0.017 -0.003 0.003 -0.031
-0.001 -0.001 4.356 0.001 -0.000 8.127 0.001 -0.000
0.001 0.002 0.001 4.357 0.001 0.001 8.128 0.002
-0.012 -0.017 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.002 -0.003 8.127 0.001 -0.000 15.170 0.003 -0.000
0.002 0.003 0.001 8.128 0.002 0.003 15.172 0.004
-0.022 -0.031 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.878 -6.166 -0.319 0.867 0.010 0.149 -0.389 -0.007
-6.166 3.396 0.230 -0.607 0.085 -0.102 0.260 -0.020
-0.319 0.230 5.470 0.603 -0.168 -1.740 -0.284 0.077
0.867 -0.607 0.603 4.782 0.495 -0.283 -1.456 -0.217
0.010 0.085 -0.168 0.495 6.275 0.078 -0.218 -2.044
0.149 -0.102 -1.740 -0.283 0.078 0.579 0.119 -0.034
-0.389 0.260 -0.284 -1.456 -0.218 0.119 0.465 0.094
-0.007 -0.020 0.077 -0.217 -2.044 -0.034 0.094 0.696
total augmentation occupancy for first ion, spin component: 2
0.029 -0.022 0.010 -0.016 0.028 -0.004 0.005 -0.015
-0.022 0.013 -0.003 -0.001 -0.032 0.002 -0.001 0.012
0.010 -0.003 -0.004 -0.011 -0.002 -0.001 0.004 -0.001
-0.016 -0.001 -0.011 0.024 0.008 0.004 -0.011 -0.002
0.028 -0.032 -0.002 0.008 0.009 -0.001 -0.003 -0.015
-0.004 0.002 -0.001 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.015 0.012 -0.001 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 922.28249 1879.01216 877.59558 97.28475 -231.47620 -151.36925
Hartree 1592.24779 2412.63232 1591.86622 90.03308 -191.77911 -135.86753
E(xc) -214.98424 -214.24147 -214.31128 -0.09873 0.09656 -0.01004
Local -3089.68779 -4854.38286 -3030.30503 -189.83616 415.15605 287.92158
n-local -86.56578 -89.30673 -91.34120 -0.19242 -4.17656 0.49737
augment 14.44905 14.36420 14.31972 -0.04840 1.45478 0.08955
Kinetic 858.31173 847.93059 848.33436 3.02411 10.46138 -1.51091
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0026222 -3.0476412 -2.8974866 0.1662246 -0.2631115 -0.2492307
in kB -0.4008944 -0.4069051 -0.3868573 0.0221934 -0.0351293 -0.0332760
external PRESSURE = -0.3982190 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.391E+02 0.406E+01 0.228E+02 0.437E+02 -.414E+01 -.223E+02 -.461E+01 0.108E+00 -.579E+00 -.279E-02 -.297E-02 0.131E-02
-.615E+02 0.336E+02 0.131E+03 0.594E+02 -.359E+02 -.130E+03 0.209E+01 0.233E+01 -.127E+01 -.487E-03 -.505E-03 0.252E-03
-.106E+03 -.165E+03 0.623E+02 0.107E+03 0.166E+03 -.620E+02 -.545E+00 -.916E+00 -.392E+00 -.694E-03 -.163E-02 -.127E-02
0.752E+02 0.194E+03 -.840E+02 -.768E+02 -.199E+03 0.880E+02 0.156E+01 0.512E+01 -.393E+01 -.386E-02 -.393E-02 0.184E-02
0.153E+02 -.104E+01 0.135E+01 -.153E+02 0.112E+01 -.135E+01 -.730E-01 -.887E-01 0.234E-01 -.248E-03 0.347E-03 0.404E-03
0.181E+03 -.133E+03 0.287E+02 -.186E+03 0.136E+03 -.311E+02 0.528E+01 -.321E+01 0.244E+01 0.904E-03 -.461E-02 0.321E-02
-.223E+02 0.302E+02 0.739E+02 0.232E+02 -.332E+02 -.786E+02 -.823E+00 0.299E+01 0.474E+01 -.582E-04 -.685E-03 -.223E-03
-.335E+02 -.462E+02 0.553E+02 0.356E+02 0.491E+02 -.599E+02 -.198E+01 -.280E+01 0.459E+01 -.160E-03 -.250E-03 0.304E-03
-.213E+02 -.593E+02 -.385E+02 0.211E+02 0.622E+02 0.435E+02 0.186E+00 -.288E+01 -.505E+01 -.334E-04 -.666E-03 -.396E-03
-.366E+02 0.737E+02 -.134E+02 0.407E+02 -.776E+02 0.138E+02 -.408E+01 0.388E+01 -.413E+00 -.734E-03 -.580E-03 0.174E-03
0.259E+02 0.111E+02 -.738E+02 -.269E+02 -.911E+01 0.789E+02 0.960E+00 -.206E+01 -.511E+01 -.530E-03 -.534E-03 0.257E-04
0.642E+02 0.532E+02 0.121E+02 -.690E+02 -.557E+02 -.139E+02 0.478E+01 0.250E+01 0.177E+01 -.149E-03 -.341E-03 0.485E-03
-.340E+02 0.312E+02 -.178E+01 0.385E+02 -.348E+02 0.203E+01 -.455E+01 0.360E+01 -.253E+00 -.362E-03 0.418E-03 0.282E-04
0.249E+02 -.100E+02 0.443E+02 -.274E+02 0.112E+02 -.494E+02 0.251E+01 -.116E+01 0.511E+01 0.288E-03 -.228E-04 0.584E-03
0.222E+02 -.196E+02 -.419E+02 -.244E+02 0.219E+02 0.467E+02 0.217E+01 -.227E+01 -.487E+01 0.287E-03 -.177E-03 -.542E-03
0.803E+02 0.162E+02 0.335E+01 -.849E+02 -.194E+02 -.352E+01 0.458E+01 0.324E+01 0.196E+00 -.871E-03 -.110E-02 0.284E-03
0.350E+02 -.697E+02 -.358E+02 -.361E+02 0.744E+02 0.390E+02 0.108E+01 -.459E+01 -.317E+01 -.270E-03 -.917E-04 0.676E-03
0.186E+02 -.434E+02 0.634E+02 -.175E+02 0.451E+02 -.687E+02 -.110E+01 -.176E+01 0.518E+01 0.920E-04 -.454E-03 -.504E-03
0.737E+02 0.129E+03 0.200E+03 -.806E+02 -.128E+03 -.236E+03 0.699E+01 -.683E+00 0.352E+02 -.335E-02 -.219E-02 -.743E-04
-.269E+03 0.736E+02 -.182E+03 0.299E+03 -.795E+02 0.199E+03 -.294E+02 0.592E+01 -.172E+02 -.474E-02 -.113E-01 0.934E-02
0.334E+02 -.105E+03 -.213E+03 -.220E+02 0.109E+03 0.245E+03 -.113E+02 -.413E+01 -.320E+02 0.429E-02 -.147E-02 0.588E-02
-----------------------------------------------------------------------------------------------
0.263E+02 -.310E+01 0.149E+02 0.782E-13 0.568E-13 0.000E+00 -.263E+02 0.315E+01 -.150E+02 -.135E-01 -.327E-01 0.218E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05636 10.02132 10.58589 0.027962 0.027541 -0.016188
6.93044 10.82773 9.13773 -0.058652 0.022891 0.020765
7.34453 12.10360 9.23502 0.024361 -0.108455 -0.101421
4.82313 7.70009 10.98478 -0.033877 0.000832 0.006585
24.49951 10.01040 9.66783 -0.041428 -0.013011 0.026636
3.96630 11.78654 10.73767 0.015549 -0.011341 0.027432
7.08984 10.25763 8.21595 -0.002633 -0.010768 -0.008315
7.72481 12.64116 8.36306 0.113926 0.080853 -0.025530
7.30386 12.65205 10.17906 -0.066012 0.046434 -0.003779
5.61796 6.94236 11.06322 0.015023 -0.000934 -0.018488
4.64032 8.12151 11.98743 -0.029969 -0.031534 0.046294
3.89863 7.21920 10.63842 -0.022759 -0.006864 -0.066928
25.35177 9.33679 9.71506 0.014883 0.003031 -0.002237
24.02968 10.22793 8.71137 0.008786 0.008005 -0.001112
24.09288 10.43683 10.58291 0.015908 -0.000320 -0.021075
3.07070 11.14766 10.70070 -0.037893 -0.050275 0.032118
3.75470 12.67266 11.35047 -0.084054 0.030567 0.042461
4.19486 12.12562 9.71434 0.044073 -0.001120 -0.065315
5.19109 8.72030 10.04406 0.027257 0.025949 0.056074
7.37892 9.69775 11.46983 -0.011032 0.001283 0.014002
5.06751 11.10999 11.33620 0.080581 -0.012763 0.058020
-----------------------------------------------------------------------------------
total drift: 0.003495 0.014769 -0.041029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4547237725 eV
energy without entropy= -112.4530600352 energy(sigma->0) = -112.45416919
d Force = 0.1687901E-02[ 0.135E-02, 0.203E-02] d Energy = 0.1597694E-02 0.902E-04
d Force = 0.2370109E+00[ 0.242E+00, 0.232E+00] d Ewald = 0.2370137E+00-0.281E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001598 1 .order -0.001688 -0.002028 -0.001347
(g-gl).g = 0.978E-02 g.g = 0.958E-02 gl.gl = 0.151E-01
g(Force) = 0.958E-02 g(Stress)= 0.000E+00 ortho = 0.115E-03
gamma = 0.64918
trial = 0.21002
opt step = 0.62564 (harmonic = 0.62564) maximal distance =0.01052928
next E = -112.456147 (d E = -0.00302)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1733065E-03 (-0.8752685E-01)
number of electron 54.0000048 magnetization 1.9054424
augmentation part 2.3984609 magnetization 0.2010008
free energy = -0.112454548220E+03 energy without entropy= -0.112454284484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9535199E-03 (-0.2219934E-02)
number of electron 54.0000048 magnetization 1.9043494
augmentation part 2.4026370 magnetization 0.2376937
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4328
0.4328
free energy = -0.112455501740E+03 energy without entropy= -0.112449274679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2954269E-04 (-0.1459979E-03)
number of electron 54.0000048 magnetization 1.9044253
augmentation part 2.4001649 magnetization 0.2050576
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
0.8434 0.3979
free energy = -0.112455531283E+03 energy without entropy= -0.112454342832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2084292E-03 (-0.3979081E-04)
number of electron 54.0000048 magnetization 1.9052947
augmentation part 2.3991963 magnetization 0.1953066
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8178
1.2521 0.6006 0.6006
free energy = -0.112455739712E+03 energy without entropy= -0.112456149735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8920681E-04 (-0.5179918E-04)
number of electron 54.0000048 magnetization 1.9047097
augmentation part 2.4022293 magnetization 0.2385231
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9317
2.0568 0.8357 0.4171 0.4171
free energy = -0.112455828919E+03 energy without entropy= -0.112449546381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8250111E-04 (-0.3086423E-04)
number of electron 54.0000048 magnetization 1.9047220
augmentation part 2.3998899 magnetization 0.2086486
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9211
2.2056 0.7806 0.7806 0.4194 0.4194
free energy = -0.112455746418E+03 energy without entropy= -0.112453954376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2325454E-03 (-0.4590714E-05)
number of electron 54.0000048 magnetization 1.9047204
augmentation part 2.3998643 magnetization 0.2076540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9430
2.2402 0.9615 0.9615 0.4173 0.4173 0.6605
free energy = -0.112455978963E+03 energy without entropy= -0.112454325793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 8) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.5063682E-04 (-0.1099392E-05)
number of electron 54.0000048 magnetization 1.9047500
augmentation part 2.4000009 magnetization 0.2080641
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9959
2.2768 1.1677 1.1677 0.4179 0.4179 0.8473 0.6758
free energy = -0.112456029600E+03 energy without entropy= -0.112454315552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4045998E-04 (-0.2915210E-06)
number of electron 54.0000048 magnetization 1.9047556
augmentation part 2.4000766 magnetization 0.2093025
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0244
2.3500 1.3060 1.3060 0.4183 0.4183 0.8755 0.8755 0.6458
free energy = -0.112456070060E+03 energy without entropy= -0.112454166113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3810853E-04 (-0.1584913E-06)
number of electron 54.0000048 magnetization 1.9047550
augmentation part 2.4000419 magnetization 0.2090566
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
2.4206 1.4427 1.4427 0.9330 0.9330 0.4183 0.4183 0.6741 0.6471
free energy = -0.112456108169E+03 energy without entropy= -0.112454239597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1198799E-04 (-0.6138609E-07)
number of electron 54.0000048 magnetization 1.9047617
augmentation part 2.4000347 magnetization 0.2088265
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
2.4200 1.5054 1.5054 0.9492 0.9492 0.4183 0.4183 0.8089 0.7461 0.6170
free energy = -0.112456120156E+03 energy without entropy= -0.112454285879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9730275E-05 (-0.1730363E-07)
number of electron 54.0000048 magnetization 1.9047617
augmentation part 2.4000347 magnetization 0.2088265
free energy = -0.112456129887E+03 energy without entropy= -0.112454281503E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6891 2 -59.1067 3 -59.4010 4 -59.5867 5 -58.9654
6 -59.6111 7 -42.4625 8 -42.5530 9 -42.4371 10 -41.7625
11 -41.9427 12 -41.9117 13 -42.4438 14 -42.4466 15 -42.4526
16 -41.8671 17 -41.8907 18 -41.9075 19 -80.3634 20 -79.7207
21 -80.3495
E-fermi : -5.6406 XC(G=0): -0.2728 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3471 1.00000
2 -24.8340 1.00000
3 -23.1613 1.00000
4 -19.3518 1.00000
5 -17.1964 1.00000
6 -16.9221 1.00000
7 -16.6794 1.00000
8 -14.5481 1.00000
9 -12.8214 1.00000
10 -11.8763 1.00000
11 -11.6229 1.00000
12 -10.9567 1.00000
13 -10.8662 1.00000
14 -10.6136 1.00000
15 -10.5428 1.00000
16 -10.5180 1.00000
17 -10.5123 1.00000
18 -10.2427 1.00000
19 -9.3081 1.00000
20 -8.3520 1.00000
21 -8.0584 1.00000
22 -7.6756 1.00000
23 -7.3119 1.00000
24 -6.9750 1.00000
25 -6.8375 1.00000
26 -6.6822 1.00000
27 -6.2927 1.00002
28 -5.7764 0.95238
29 -1.9421 -0.00000
30 -0.5970 -0.00000
31 -0.4724 -0.00000
32 -0.1836 0.00000
33 -0.1025 0.00000
34 0.0991 0.00000
35 0.1319 0.00000
36 0.2154 0.00000
37 0.2753 0.00000
38 0.2842 0.00000
39 0.2971 0.00000
40 0.3352 0.00000
41 0.3624 0.00000
42 0.4196 0.00000
43 0.4765 0.00000
44 0.5059 0.00000
45 0.5431 0.00000
46 0.5532 0.00000
47 0.5802 0.00000
48 0.6072 0.00000
49 0.6273 0.00000
50 0.6597 0.00000
51 0.7105 0.00000
52 0.7472 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3186 1.00000
2 -24.8210 1.00000
3 -22.1683 1.00000
4 -19.1907 1.00000
5 -16.9066 1.00000
6 -16.6749 1.00000
7 -16.2595 1.00000
8 -14.4197 1.00000
9 -12.7708 1.00000
10 -11.8198 1.00000
11 -11.5689 1.00000
12 -10.9325 1.00000
13 -10.8490 1.00000
14 -10.5937 1.00000
15 -10.5377 1.00000
16 -10.2825 1.00000
17 -10.2771 1.00000
18 -10.1642 1.00000
19 -8.9386 1.00000
20 -8.0042 1.00000
21 -7.7386 1.00000
22 -7.3370 1.00000
23 -7.1550 1.00000
24 -6.7587 1.00000
25 -6.6839 1.00000
26 -6.1344 1.00133
27 -5.5040 0.04627
28 -3.1668 -0.00000
29 -1.6922 -0.00000
30 -0.4928 -0.00000
31 -0.3207 -0.00000
32 -0.1528 0.00000
33 -0.0641 0.00000
34 0.1085 0.00000
35 0.1743 0.00000
36 0.2239 0.00000
37 0.2943 0.00000
38 0.3293 0.00000
39 0.3342 0.00000
40 0.3639 0.00000
41 0.3996 0.00000
42 0.4569 0.00000
43 0.4771 0.00000
44 0.5377 0.00000
45 0.5410 0.00000
46 0.5749 0.00000
47 0.5769 0.00000
48 0.6393 0.00000
49 0.6641 0.00000
50 0.6751 0.00000
51 0.7273 0.00000
52 0.7547 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 -0.001 -0.000 -0.013 -0.001 -0.000 -0.025
27.399 38.242 -0.001 -0.000 -0.018 -0.002 -0.001 -0.034
-0.001 -0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 -0.000 0.000 4.356 0.001 0.001 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.001 -0.002 8.124 0.001 0.000 15.166 0.001 0.000
-0.000 -0.001 0.001 8.127 0.002 0.001 15.171 0.003
-0.025 -0.034 0.000 0.002 8.124 0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.001 0.001 -0.012 -0.002 0.002 -0.022
27.403 38.248 -0.002 0.002 -0.017 -0.003 0.003 -0.031
-0.001 -0.002 4.356 0.001 0.000 8.127 0.002 0.000
0.001 0.002 0.001 4.357 0.001 0.002 8.128 0.002
-0.012 -0.017 0.000 0.001 4.357 0.000 0.002 8.128
-0.002 -0.003 8.127 0.002 0.000 15.171 0.003 0.000
0.002 0.003 0.002 8.128 0.002 0.003 15.172 0.004
-0.022 -0.031 0.000 0.002 8.128 0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.881 -6.167 -0.329 0.832 -0.023 0.153 -0.376 0.006
-6.167 3.396 0.237 -0.586 0.104 -0.105 0.252 -0.028
-0.329 0.237 5.497 0.610 -0.140 -1.751 -0.287 0.067
0.832 -0.586 0.610 4.785 0.488 -0.286 -1.457 -0.216
-0.023 0.104 -0.140 0.488 6.250 0.067 -0.217 -2.035
0.153 -0.105 -1.751 -0.286 0.067 0.583 0.120 -0.030
-0.376 0.252 -0.287 -1.457 -0.217 0.120 0.466 0.094
0.006 -0.028 0.067 -0.216 -2.035 -0.030 0.094 0.693
total augmentation occupancy for first ion, spin component: 2
0.028 -0.022 0.010 -0.016 0.028 -0.004 0.005 -0.015
-0.022 0.013 -0.003 -0.001 -0.032 0.002 -0.001 0.012
0.010 -0.003 -0.004 -0.011 -0.002 -0.002 0.004 -0.001
-0.016 -0.001 -0.011 0.024 0.008 0.004 -0.011 -0.002
0.028 -0.032 -0.002 0.008 0.009 -0.001 -0.003 -0.015
-0.004 0.002 -0.002 0.004 -0.001 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.015 0.012 -0.001 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 922.41575 1878.71483 877.26341 99.08368 -230.22442 -150.56590
Hartree 1592.29440 2411.87874 1592.12311 90.53364 -191.36116 -135.24880
E(xc) -214.96656 -214.23167 -214.30170 -0.09982 0.10015 -0.00625
Local -3089.81139 -4853.24619 -3030.42947 -191.83413 413.66763 286.54211
n-local -86.56538 -89.20464 -91.28039 -0.10706 -4.18918 0.45813
augment 14.43545 14.35378 14.31588 -0.06489 1.45236 0.08958
Kinetic 858.19892 847.85478 848.35281 2.80935 10.40464 -1.59097
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0546634 -2.9362274 -3.0121959 0.3207860 -0.1499828 -0.3220966
in kB -0.4078427 -0.3920298 -0.4021727 0.0428297 -0.0200249 -0.0430047
external PRESSURE = -0.4006817 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.395E+02 0.444E+01 0.224E+02 0.440E+02 -.446E+01 -.219E+02 -.446E+01 0.104E+00 -.417E+00 -.198E-02 -.291E-02 -.462E-03
-.614E+02 0.340E+02 0.131E+03 0.593E+02 -.364E+02 -.130E+03 0.207E+01 0.228E+01 -.133E+01 -.620E-03 -.181E-02 -.817E-04
-.106E+03 -.166E+03 0.626E+02 0.106E+03 0.167E+03 -.623E+02 -.488E+00 -.847E+00 -.376E+00 -.114E-03 -.146E-02 -.435E-03
0.752E+02 0.194E+03 -.834E+02 -.767E+02 -.199E+03 0.873E+02 0.163E+01 0.513E+01 -.393E+01 -.152E-02 -.193E-02 -.186E-03
0.155E+02 -.696E+00 0.136E+01 -.155E+02 0.738E+00 -.138E+01 -.349E-01 -.851E-01 -.286E-02 0.453E-03 0.465E-03 -.211E-04
0.181E+03 -.132E+03 0.287E+02 -.187E+03 0.135E+03 -.311E+02 0.530E+01 -.314E+01 0.241E+01 -.128E-02 -.228E-02 0.119E-03
-.224E+02 0.303E+02 0.738E+02 0.232E+02 -.333E+02 -.785E+02 -.828E+00 0.298E+01 0.472E+01 -.152E-03 -.537E-03 0.367E-05
-.338E+02 -.458E+02 0.554E+02 0.359E+02 0.487E+02 -.599E+02 -.201E+01 -.276E+01 0.458E+01 0.849E-04 -.227E-03 -.846E-04
-.213E+02 -.595E+02 -.381E+02 0.210E+02 0.624E+02 0.431E+02 0.180E+00 -.290E+01 -.500E+01 -.266E-04 -.229E-03 -.902E-04
-.366E+02 0.735E+02 -.133E+02 0.406E+02 -.773E+02 0.136E+02 -.406E+01 0.384E+01 -.401E+00 -.475E-03 -.225E-03 -.102E-03
0.260E+02 0.112E+02 -.738E+02 -.270E+02 -.920E+01 0.790E+02 0.968E+00 -.205E+01 -.513E+01 -.357E-03 -.567E-03 -.235E-03
0.642E+02 0.532E+02 0.123E+02 -.690E+02 -.558E+02 -.142E+02 0.479E+01 0.252E+01 0.180E+01 -.302E-04 -.197E-03 0.549E-04
-.340E+02 0.311E+02 -.174E+01 0.386E+02 -.346E+02 0.199E+01 -.456E+01 0.358E+01 -.248E+00 0.130E-03 0.112E-03 -.820E-05
0.248E+02 -.101E+02 0.444E+02 -.273E+02 0.113E+02 -.495E+02 0.250E+01 -.117E+01 0.512E+01 0.131E-03 0.948E-04 0.296E-04
0.222E+02 -.197E+02 -.419E+02 -.243E+02 0.221E+02 0.469E+02 0.217E+01 -.229E+01 -.490E+01 0.130E-03 0.833E-04 -.529E-04
0.802E+02 0.164E+02 0.330E+01 -.847E+02 -.197E+02 -.346E+01 0.456E+01 0.325E+01 0.198E+00 -.227E-03 -.628E-03 0.227E-04
0.351E+02 -.696E+02 -.358E+02 -.363E+02 0.742E+02 0.390E+02 0.108E+01 -.458E+01 -.317E+01 -.322E-03 -.392E-03 -.110E-05
0.190E+02 -.433E+02 0.633E+02 -.178E+02 0.451E+02 -.684E+02 -.106E+01 -.177E+01 0.514E+01 -.324E-03 -.467E-03 0.228E-04
0.742E+02 0.129E+03 0.200E+03 -.813E+02 -.128E+03 -.235E+03 0.704E+01 -.648E+00 0.351E+02 -.245E-02 -.415E-02 0.177E-03
-.269E+03 0.739E+02 -.182E+03 0.298E+03 -.797E+02 0.199E+03 -.293E+02 0.589E+01 -.172E+02 -.158E-02 -.373E-02 -.603E-03
0.324E+02 -.107E+03 -.213E+03 -.208E+02 0.111E+03 0.245E+03 -.116E+02 -.452E+01 -.320E+02 -.220E-02 -.334E-02 -.321E-03
-----------------------------------------------------------------------------------------------
0.260E+02 -.279E+01 0.150E+02 0.142E-13 0.284E-13 0.284E-13 -.260E+02 0.283E+01 -.150E+02 -.127E-01 -.243E-01 -.225E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05657 10.02167 10.58634 0.106028 0.081494 0.069797
6.92908 10.82933 9.14105 -0.082007 -0.120449 -0.050612
7.34219 12.10283 9.23330 0.104857 0.086859 -0.061110
4.82040 7.69973 10.98406 0.103311 -0.006819 -0.028484
24.49764 10.00898 9.66856 0.004881 -0.043112 -0.020125
3.96694 11.78474 10.73870 0.039593 0.038135 0.002081
7.09012 10.25824 8.21913 -0.005390 -0.004751 0.014866
7.72976 12.63453 8.35928 0.087192 0.067647 0.005861
7.30231 12.65904 10.17537 -0.070538 0.003101 -0.061928
5.61938 6.94235 11.06094 -0.051644 0.051841 -0.023079
4.63666 8.11782 11.98664 -0.035098 -0.015701 0.071519
3.89879 7.21930 10.63495 -0.063155 -0.026096 -0.088701
25.35202 9.33746 9.71495 0.003715 0.007980 -0.000588
24.03035 10.22834 8.71172 -0.001206 0.010098 -0.011243
24.09369 10.43690 10.58189 -0.010534 0.022519 0.031422
3.07357 11.14212 10.70200 -0.021427 -0.050447 0.045968
3.75410 12.67091 11.35215 -0.097660 0.011593 0.027771
4.18980 12.12761 9.71263 0.052728 -0.037570 0.004955
5.19030 8.72443 10.04571 -0.031500 -0.064696 0.075737
7.38009 9.69685 11.47338 -0.062498 0.004106 -0.022947
5.07404 11.11593 11.33824 0.030351 -0.015732 0.018839
-----------------------------------------------------------------------------------
total drift: 0.009488 0.016404 -0.032381
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4561298868 eV
energy without entropy= -112.4542815026 energy(sigma->0) = -112.45551376
d Force = 0.1321713E-02[-0.230E-04, 0.267E-02] d Energy = 0.1406114E-02-0.844E-04
d Force = 0.4960717E+00[ 0.514E+00, 0.478E+00] d Ewald = 0.4960939E+00-0.223E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1397632E-02 (-0.3489197E-01)
number of electron 54.0000056 magnetization 1.9037035
augmentation part 2.3996963 magnetization 0.2225814
free energy = -0.112457517788E+03 energy without entropy= -0.112453538478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2743547E-04 (-0.8253869E-03)
number of electron 54.0000056 magnetization 1.9041480
augmentation part 2.3982228 magnetization 0.1975625
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4293
0.4293
free energy = -0.112457490353E+03 energy without entropy= -0.112457534679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4103178E-03 (-0.5426137E-04)
number of electron 54.0000056 magnetization 1.9042689
augmentation part 2.3991607 magnetization 0.2071368
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
0.9689 0.5494
free energy = -0.112457900671E+03 energy without entropy= -0.112456353962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1306144E-03 (-0.1867996E-04)
number of electron 54.0000056 magnetization 1.9036367
augmentation part 2.4000509 magnetization 0.2218466
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7857
1.1539 0.6016 0.6016
free energy = -0.112458031285E+03 energy without entropy= -0.112454168124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.6050933E-04 (-0.1949717E-04)
number of electron 54.0000056 magnetization 1.9038408
augmentation part 2.3982047 magnetization 0.1960177
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9560
2.1158 0.8375 0.4354 0.4354
free energy = -0.112457970776E+03 energy without entropy= -0.112458153354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6415967E-04 (-0.9051647E-05)
number of electron 54.0000056 magnetization 1.9038002
augmentation part 2.3991989 magnetization 0.2090979
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9160
2.1255 0.7919 0.7919 0.4353 0.4353
free energy = -0.112458034935E+03 energy without entropy= -0.112456124369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5595984E-04 (-0.1662456E-05)
number of electron 54.0000056 magnetization 1.9037600
augmentation part 2.3993835 magnetization 0.2106696
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9291
2.0869 0.9793 0.9793 0.6697 0.4297 0.4297
free energy = -0.112458090895E+03 energy without entropy= -0.112455939765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1831204E-04 (-0.3448768E-06)
number of electron 54.0000056 magnetization 1.9037143
augmentation part 2.3993125 magnetization 0.2099100
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9857
2.1357 1.2170 1.2170 0.4303 0.4303 0.7938 0.6763
free energy = -0.112458109207E+03 energy without entropy= -0.112456070570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1367346E-04 (-0.1043875E-06)
number of electron 54.0000056 magnetization 1.9036257
augmentation part 2.3992671 magnetization 0.2093610
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0832
2.2701 1.6054 1.6054 0.4307 0.4307 0.8371 0.8371 0.6487
free energy = -0.112458122881E+03 energy without entropy= -0.112456153480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2091551E-04 (-0.8579546E-07)
number of electron 54.0000056 magnetization 1.9035958
augmentation part 2.3992756 magnetization 0.2093117
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0519
2.3628 1.5945 1.5945 0.4308 0.4308 0.8259 0.8259 0.7700 0.6322
free energy = -0.112458143796E+03 energy without entropy= -0.112456178506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6538444E-05 (-0.4538785E-07)
number of electron 54.0000056 magnetization 1.9035958
augmentation part 2.3992756 magnetization 0.2093117
free energy = -0.112458150335E+03 energy without entropy= -0.112456140473E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6816 2 -59.0994 3 -59.4021 4 -59.5853 5 -58.9730
6 -59.6137 7 -42.4620 8 -42.5510 9 -42.4259 10 -41.7652
11 -41.9314 12 -41.8978 13 -42.4521 14 -42.4543 15 -42.4597
16 -41.8532 17 -41.8839 18 -41.8968 19 -80.3603 20 -79.7233
21 -80.3463
E-fermi : -5.6473 XC(G=0): -0.2693 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3410 1.00000
2 -24.8280 1.00000
3 -23.1662 1.00000
4 -19.3398 1.00000
5 -17.2042 1.00000
6 -16.9139 1.00000
7 -16.6716 1.00000
8 -14.5484 1.00000
9 -12.8152 1.00000
10 -11.8723 1.00000
11 -11.6165 1.00000
12 -10.9463 1.00000
13 -10.8608 1.00000
14 -10.6032 1.00000
15 -10.5363 1.00000
16 -10.5250 1.00000
17 -10.5201 1.00000
18 -10.2322 1.00000
19 -9.3080 1.00000
20 -8.3567 1.00000
21 -8.0549 1.00000
22 -7.6686 1.00000
23 -7.3113 1.00000
24 -6.9743 1.00000
25 -6.8347 1.00000
26 -6.6857 1.00000
27 -6.2941 1.00002
28 -5.7826 0.95148
29 -1.9469 -0.00000
30 -0.6046 -0.00000
31 -0.4756 -0.00000
32 -0.1833 0.00000
33 -0.1074 0.00000
34 0.0927 0.00000
35 0.1298 0.00000
36 0.2038 0.00000
37 0.2601 0.00000
38 0.2787 0.00000
39 0.2874 0.00000
40 0.3286 0.00000
41 0.3575 0.00000
42 0.4121 0.00000
43 0.4689 0.00000
44 0.4965 0.00000
45 0.5323 0.00000
46 0.5402 0.00000
47 0.5558 0.00000
48 0.6011 0.00000
49 0.6175 0.00000
50 0.6488 0.00000
51 0.7038 0.00000
52 0.7362 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3120 1.00000
2 -24.8147 1.00000
3 -22.1728 1.00000
4 -19.1792 1.00000
5 -16.8984 1.00000
6 -16.6670 1.00000
7 -16.2677 1.00000
8 -14.4211 1.00000
9 -12.7647 1.00000
10 -11.8166 1.00000
11 -11.5628 1.00000
12 -10.9222 1.00000
13 -10.8434 1.00000
14 -10.5834 1.00000
15 -10.5311 1.00000
16 -10.2896 1.00000
17 -10.2850 1.00000
18 -10.1532 1.00000
19 -8.9403 1.00000
20 -8.0036 1.00000
21 -7.7354 1.00000
22 -7.3309 1.00000
23 -7.1546 1.00000
24 -6.7555 1.00000
25 -6.6811 1.00000
26 -6.1368 1.00146
27 -5.5111 0.04704
28 -3.1744 -0.00000
29 -1.6965 -0.00000
30 -0.4901 -0.00000
31 -0.3270 -0.00000
32 -0.1462 0.00000
33 -0.0627 0.00000
34 0.1231 0.00000
35 0.1862 0.00000
36 0.2352 0.00000
37 0.3155 0.00000
38 0.3398 0.00000
39 0.3534 0.00000
40 0.3846 0.00000
41 0.4140 0.00000
42 0.4800 0.00000
43 0.5064 0.00000
44 0.5579 0.00000
45 0.5610 0.00000
46 0.5842 0.00000
47 0.6010 0.00000
48 0.6551 0.00000
49 0.6885 0.00000
50 0.6968 0.00000
51 0.7482 0.00000
52 0.7744 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.632 27.398 -0.001 -0.000 -0.013 -0.001 -0.000 -0.025
27.398 38.240 -0.001 -0.000 -0.018 -0.002 -0.000 -0.034
-0.001 -0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 -0.000 0.000 4.356 0.001 0.001 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.001 -0.002 8.124 0.001 0.000 15.166 0.001 0.000
-0.000 -0.000 0.001 8.127 0.002 0.001 15.170 0.003
-0.025 -0.034 0.000 0.002 8.124 0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.636 27.402 -0.001 0.001 -0.012 -0.002 0.002 -0.022
27.402 38.246 -0.002 0.002 -0.017 -0.003 0.003 -0.031
-0.001 -0.002 4.356 0.001 0.000 8.127 0.002 0.000
0.001 0.002 0.001 4.357 0.001 0.002 8.128 0.002
-0.012 -0.017 0.000 0.001 4.357 0.000 0.002 8.128
-0.002 -0.003 8.127 0.002 0.000 15.171 0.003 0.000
0.002 0.003 0.002 8.128 0.002 0.003 15.172 0.004
-0.022 -0.031 0.000 0.002 8.128 0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.899 -6.177 -0.316 0.834 -0.007 0.148 -0.377 -0.000
-6.177 3.401 0.230 -0.588 0.095 -0.102 0.253 -0.025
-0.316 0.230 5.500 0.600 -0.145 -1.752 -0.283 0.068
0.834 -0.588 0.600 4.803 0.487 -0.282 -1.463 -0.216
-0.007 0.095 -0.145 0.487 6.253 0.069 -0.217 -2.036
0.148 -0.102 -1.752 -0.282 0.069 0.584 0.119 -0.031
-0.377 0.253 -0.283 -1.463 -0.217 0.119 0.467 0.094
-0.000 -0.025 0.068 -0.216 -2.036 -0.031 0.094 0.693
total augmentation occupancy for first ion, spin component: 2
0.028 -0.021 0.010 -0.016 0.027 -0.003 0.005 -0.015
-0.021 0.013 -0.003 -0.001 -0.032 0.001 -0.001 0.012
0.010 -0.003 -0.004 -0.011 -0.002 -0.002 0.004 -0.001
-0.016 -0.001 -0.011 0.023 0.008 0.004 -0.011 -0.002
0.027 -0.032 -0.002 0.008 0.009 -0.000 -0.003 -0.015
-0.003 0.001 -0.002 0.004 -0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.015 0.012 -0.001 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 922.37053 1877.98132 877.50522 99.40896 -230.23625 -150.38433
Hartree 1591.96579 2411.61336 1592.33787 90.88506 -191.15886 -134.92991
E(xc) -214.94757 -214.21554 -214.28607 -0.09891 0.10202 -0.00655
Local -3089.33450 -4852.33073 -3031.01203 -192.51935 413.44658 286.02713
n-local -86.50197 -89.15147 -91.21076 -0.10204 -4.21820 0.46296
augment 14.42840 14.34983 14.32410 -0.07153 1.45424 0.08835
Kinetic 857.97655 847.72963 848.36878 2.73309 10.42720 -1.63373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0986082 -3.0794599 -3.0287365 0.2352725 -0.1832784 -0.3760675
in kB -0.4137100 -0.4111534 -0.4043811 0.0314123 -0.0244704 -0.0502106
external PRESSURE = -0.4097482 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.394E+02 0.473E+01 0.224E+02 0.440E+02 -.470E+01 -.219E+02 -.452E+01 0.268E-01 -.407E+00 -.261E-03 -.317E-03 -.568E-03
-.613E+02 0.336E+02 0.131E+03 0.592E+02 -.360E+02 -.130E+03 0.213E+01 0.233E+01 -.136E+01 0.311E-03 -.328E-03 -.494E-03
-.106E+03 -.165E+03 0.629E+02 0.106E+03 0.166E+03 -.626E+02 -.491E+00 -.859E+00 -.358E+00 0.382E-03 -.420E-03 -.432E-03
0.752E+02 0.194E+03 -.833E+02 -.768E+02 -.199E+03 0.872E+02 0.160E+01 0.515E+01 -.392E+01 -.738E-04 -.472E-03 -.301E-03
0.157E+02 -.458E+00 0.132E+01 -.157E+02 0.489E+00 -.134E+01 -.227E-01 -.667E-01 -.405E-02 0.281E-03 0.326E-03 -.626E-04
0.181E+03 -.131E+03 0.287E+02 -.187E+03 0.134E+03 -.311E+02 0.529E+01 -.312E+01 0.240E+01 -.234E-03 -.431E-03 0.189E-04
-.225E+02 0.303E+02 0.739E+02 0.234E+02 -.333E+02 -.786E+02 -.842E+00 0.298E+01 0.473E+01 0.808E-04 -.825E-04 -.172E-04
-.340E+02 -.456E+02 0.554E+02 0.361E+02 0.484E+02 -.600E+02 -.203E+01 -.274E+01 0.458E+01 0.118E-03 -.914E-04 -.388E-04
-.212E+02 -.596E+02 -.379E+02 0.209E+02 0.625E+02 0.428E+02 0.191E+00 -.291E+01 -.498E+01 0.799E-04 -.780E-04 -.125E-03
-.367E+02 0.735E+02 -.132E+02 0.407E+02 -.773E+02 0.136E+02 -.407E+01 0.385E+01 -.397E+00 0.508E-05 -.755E-04 -.101E-03
0.261E+02 0.113E+02 -.737E+02 -.271E+02 -.932E+01 0.789E+02 0.978E+00 -.203E+01 -.512E+01 -.578E-04 -.114E-03 -.695E-04
0.641E+02 0.532E+02 0.125E+02 -.689E+02 -.557E+02 -.144E+02 0.478E+01 0.250E+01 0.180E+01 -.152E-04 -.587E-04 -.654E-04
-.341E+02 0.310E+02 -.174E+01 0.387E+02 -.346E+02 0.198E+01 -.457E+01 0.358E+01 -.246E+00 -.171E-05 0.134E-03 -.190E-04
0.248E+02 -.102E+02 0.444E+02 -.273E+02 0.114E+02 -.495E+02 0.249E+01 -.118E+01 0.512E+01 0.105E-03 0.638E-04 0.607E-04
0.221E+02 -.198E+02 -.419E+02 -.243E+02 0.222E+02 0.469E+02 0.216E+01 -.231E+01 -.490E+01 0.984E-04 0.475E-04 -.864E-04
0.800E+02 0.165E+02 0.323E+01 -.845E+02 -.197E+02 -.338E+01 0.454E+01 0.325E+01 0.193E+00 -.146E-03 -.102E-03 -.854E-05
0.352E+02 -.695E+02 -.358E+02 -.364E+02 0.741E+02 0.390E+02 0.109E+01 -.457E+01 -.317E+01 -.126E-03 -.426E-04 -.559E-05
0.191E+02 -.433E+02 0.632E+02 -.180E+02 0.450E+02 -.683E+02 -.104E+01 -.177E+01 0.513E+01 -.546E-04 -.676E-04 -.567E-04
0.745E+02 0.128E+03 0.199E+03 -.815E+02 -.128E+03 -.234E+03 0.707E+01 -.786E+00 0.351E+02 -.718E-04 -.116E-02 -.598E-03
-.269E+03 0.741E+02 -.182E+03 0.298E+03 -.800E+02 0.199E+03 -.293E+02 0.593E+01 -.173E+02 0.959E-03 -.901E-03 -.179E-03
0.319E+02 -.108E+03 -.213E+03 -.203E+02 0.112E+03 0.245E+03 -.116E+02 -.471E+01 -.320E+02 -.456E-03 -.465E-03 -.348E-03
-----------------------------------------------------------------------------------------------
0.262E+02 -.254E+01 0.151E+02 -.213E-13 0.711E-13 -.284E-13 -.262E+02 0.255E+01 -.151E+02 0.922E-03 -.463E-02 -.350E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05821 10.02304 10.58761 0.057796 0.054586 0.065399
6.92708 10.82861 9.14238 -0.033548 -0.007814 -0.058713
7.34222 12.10359 9.23137 0.078098 0.021686 -0.030238
4.82017 7.69941 10.98322 0.048413 -0.004412 -0.015608
24.49655 10.00750 9.66873 0.006498 -0.035502 -0.018924
3.96789 11.78416 10.73937 0.016733 0.030675 0.002382
7.09022 10.25855 8.22131 -0.001271 -0.027940 -0.007196
7.73404 12.63140 8.35703 0.081430 0.068189 0.002385
7.30036 12.66340 10.17222 -0.066778 -0.013389 -0.085181
5.61953 6.94308 11.05922 -0.043388 0.039424 -0.020319
4.63391 8.11531 11.98717 -0.027288 -0.025462 0.049407
3.89799 7.21900 10.63156 -0.027435 -0.014457 -0.074356
25.35222 9.33799 9.71487 0.008671 0.001481 -0.000234
24.03075 10.22874 8.71178 -0.004582 0.009468 -0.016112
24.09404 10.43727 10.58170 -0.012845 0.022214 0.034445
3.07504 11.13799 10.70345 0.023899 -0.024825 0.050383
3.75235 12.66998 11.35357 -0.093257 -0.005508 0.012891
4.18743 12.12831 9.71164 0.057948 -0.053898 0.043532
5.18936 8.72606 10.04779 -0.016067 -0.037639 0.074592
7.37994 9.69636 11.47524 -0.035802 -0.003970 -0.009057
5.07851 11.11938 11.33977 -0.017225 0.007093 0.000523
-----------------------------------------------------------------------------------
total drift: 0.004519 0.011287 -0.028450
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4581503345 eV
energy without entropy= -112.4561404730 energy(sigma->0) = -112.45748038
d Force = 0.1971618E-02[ 0.155E-02, 0.240E-02] d Energy = 0.2020448E-02-0.488E-04
d Force = 0.5369324E+00[ 0.545E+00, 0.529E+00] d Ewald = 0.5369372E+00-0.481E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002020 1 .order -0.001972 -0.002398 -0.001545
(g-gl).g = 0.839E-02 g.g = 0.823E-02 gl.gl = 0.958E-02
g(Force) = 0.823E-02 g(Stress)= 0.000E+00 ortho =-0.554E-04
gamma = 0.87512
trial = 0.29315
opt step = 0.60415 (harmonic = 0.82436) maximal distance =0.00919784
next E = -112.459028 (d E = -0.00290)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4802009E-03 (-0.3925679E-01)
number of electron 54.0000064 magnetization 1.9024149
augmentation part 2.3988951 magnetization 0.2237170
free energy = -0.112458623997E+03 energy without entropy= -0.112454417830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9384766E-05 (-0.9276335E-03)
number of electron 54.0000064 magnetization 1.9028627
augmentation part 2.3973658 magnetization 0.1976987
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4328
0.4328
free energy = -0.112458633382E+03 energy without entropy= -0.112458620043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4222437E-03 (-0.6048837E-04)
number of electron 54.0000064 magnetization 1.9029542
augmentation part 2.3983380 magnetization 0.2075930
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
0.9731 0.5517
free energy = -0.112459055625E+03 energy without entropy= -0.112457377810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1294067E-03 (-0.2099945E-04)
number of electron 54.0000063 magnetization 1.9022615
augmentation part 2.3992841 magnetization 0.2231832
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7861
1.1547 0.6018 0.6018
free energy = -0.112459185032E+03 energy without entropy= -0.112455054490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5563631E-04 (-0.2189215E-04)
number of electron 54.0000063 magnetization 1.9024348
augmentation part 2.3973170 magnetization 0.1956026
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
2.1110 0.8375 0.4344 0.4344
free energy = -0.112459129396E+03 energy without entropy= -0.112459311094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5678596E-04 (-0.1024584E-04)
number of electron 54.0000064 magnetization 1.9023755
augmentation part 2.3983770 magnetization 0.2094793
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
2.1047 0.7931 0.7931 0.4346 0.4346
free energy = -0.112459186182E+03 energy without entropy= -0.112457140991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6198184E-04 (-0.1952166E-05)
number of electron 54.0000064 magnetization 1.9023202
augmentation part 2.3985777 magnetization 0.2112198
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9234
2.0539 0.9770 0.9770 0.6749 0.4288 0.4288
free energy = -0.112459248164E+03 energy without entropy= -0.112456936359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1850601E-04 (-0.3936638E-06)
number of electron 54.0000064 magnetization 1.9022534
augmentation part 2.3984973 magnetization 0.2103424
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9865
2.1073 1.2305 1.2305 0.4292 0.4292 0.8067 0.6718
free energy = -0.112459266670E+03 energy without entropy= -0.112457082521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1416474E-04 (-0.1230575E-06)
number of electron 54.0000064 magnetization 1.9021185
augmentation part 2.3984492 magnetization 0.2097068
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
2.2569 1.6241 1.6241 0.4297 0.4297 0.8338 0.8338 0.6474
free energy = -0.112459280834E+03 energy without entropy= -0.112457171808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2315897E-04 (-0.1064890E-06)
number of electron 54.0000064 magnetization 1.9020710
augmentation part 2.3984598 magnetization 0.2096577
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
2.3552 1.6047 1.6047 0.4298 0.4298 0.8293 0.8293 0.7677 0.6325
free energy = -0.112459303993E+03 energy without entropy= -0.112457197408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7148128E-05 (-0.6051079E-07)
number of electron 54.0000064 magnetization 1.9020710
augmentation part 2.3984598 magnetization 0.2096577
free energy = -0.112459311141E+03 energy without entropy= -0.112457156440E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6735 2 -59.0920 3 -59.4037 4 -59.5827 5 -58.9811
6 -59.6165 7 -42.4620 8 -42.5492 9 -42.4145 10 -41.7668
11 -41.9179 12 -41.8815 13 -42.4608 14 -42.4623 15 -42.4672
16 -41.8386 17 -41.8769 18 -41.8857 19 -80.3564 20 -79.7260
21 -80.3430
E-fermi : -5.6545 XC(G=0): -0.2674 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3343 1.00000
2 -24.8212 1.00000
3 -23.1715 1.00000
4 -19.3275 1.00000
5 -17.2125 1.00000
6 -16.9048 1.00000
7 -16.6627 1.00000
8 -14.5490 1.00000
9 -12.8083 1.00000
10 -11.8678 1.00000
11 -11.6096 1.00000
12 -10.9349 1.00000
13 -10.8547 1.00000
14 -10.5921 1.00000
15 -10.5324 1.00000
16 -10.5284 1.00000
17 -10.5283 1.00000
18 -10.2208 1.00000
19 -9.3079 1.00000
20 -8.3616 1.00000
21 -8.0515 1.00000
22 -7.6608 1.00000
23 -7.3105 1.00000
24 -6.9736 1.00000
25 -6.8316 1.00000
26 -6.6890 1.00000
27 -6.2953 1.00003
28 -5.7893 0.95056
29 -1.9524 -0.00000
30 -0.6084 -0.00000
31 -0.4763 -0.00000
32 -0.1802 0.00000
33 -0.1100 0.00000
34 0.0882 0.00000
35 0.1264 0.00000
36 0.1991 0.00000
37 0.2518 0.00000
38 0.2738 0.00000
39 0.2823 0.00000
40 0.3241 0.00000
41 0.3553 0.00000
42 0.4086 0.00000
43 0.4634 0.00000
44 0.4913 0.00000
45 0.5234 0.00000
46 0.5333 0.00000
47 0.5447 0.00000
48 0.5920 0.00000
49 0.6100 0.00000
50 0.6382 0.00000
51 0.6971 0.00000
52 0.7272 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3047 1.00000
2 -24.8076 1.00000
3 -22.1778 1.00000
4 -19.1673 1.00000
5 -16.8892 1.00000
6 -16.6581 1.00000
7 -16.2765 1.00000
8 -14.4228 1.00000
9 -12.7580 1.00000
10 -11.8128 1.00000
11 -11.5562 1.00000
12 -10.9109 1.00000
13 -10.8370 1.00000
14 -10.5724 1.00000
15 -10.5230 1.00000
16 -10.2971 1.00000
17 -10.2934 1.00000
18 -10.1417 1.00000
19 -8.9423 1.00000
20 -8.0031 1.00000
21 -7.7317 1.00000
22 -7.3246 1.00000
23 -7.1539 1.00000
24 -6.7519 1.00000
25 -6.6780 1.00000
26 -6.1391 1.00162
27 -5.5187 0.04779
28 -3.1823 -0.00000
29 -1.7015 -0.00000
30 -0.4869 -0.00000
31 -0.3306 0.00000
32 -0.1381 0.00000
33 -0.0618 0.00000
34 0.1334 0.00000
35 0.1946 0.00000
36 0.2466 0.00000
37 0.3242 0.00000
38 0.3430 0.00000
39 0.3624 0.00000
40 0.3947 0.00000
41 0.4222 0.00000
42 0.4938 0.00000
43 0.5180 0.00000
44 0.5688 0.00000
45 0.5710 0.00000
46 0.5921 0.00000
47 0.6170 0.00000
48 0.6646 0.00000
49 0.6968 0.00000
50 0.7095 0.00000
51 0.7592 0.00000
52 0.7825 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.632 27.397 -0.001 -0.000 -0.013 -0.001 -0.000 -0.024
27.397 38.239 -0.001 -0.000 -0.018 -0.002 -0.000 -0.034
-0.001 -0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 -0.000 0.000 4.356 0.001 0.001 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.001 -0.002 8.124 0.001 0.000 15.166 0.001 0.000
-0.000 -0.000 0.001 8.127 0.002 0.001 15.170 0.003
-0.024 -0.034 0.000 0.002 8.124 0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.635 27.402 -0.001 0.001 -0.012 -0.003 0.002 -0.022
27.402 38.245 -0.002 0.002 -0.016 -0.004 0.003 -0.031
-0.001 -0.002 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.002 0.001 4.357 0.001 0.002 8.128 0.002
-0.012 -0.016 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.003 -0.004 8.127 0.002 -0.000 15.171 0.003 -0.000
0.002 0.003 0.002 8.128 0.002 0.003 15.172 0.004
-0.022 -0.031 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.917 -6.187 -0.302 0.837 0.009 0.142 -0.379 -0.006
-6.187 3.407 0.222 -0.591 0.085 -0.099 0.254 -0.021
-0.302 0.222 5.503 0.588 -0.151 -1.753 -0.279 0.071
0.837 -0.591 0.588 4.822 0.486 -0.278 -1.469 -0.216
0.009 0.085 -0.151 0.486 6.255 0.071 -0.217 -2.037
0.142 -0.099 -1.753 -0.278 0.071 0.584 0.117 -0.032
-0.379 0.254 -0.279 -1.469 -0.217 0.117 0.470 0.094
-0.006 -0.021 0.071 -0.216 -2.037 -0.032 0.094 0.693
total augmentation occupancy for first ion, spin component: 2
0.027 -0.021 0.010 -0.015 0.027 -0.003 0.005 -0.014
-0.021 0.013 -0.003 -0.001 -0.031 0.001 -0.001 0.012
0.010 -0.003 -0.004 -0.011 -0.001 -0.002 0.004 -0.001
-0.015 -0.001 -0.011 0.022 0.008 0.004 -0.011 -0.002
0.027 -0.031 -0.001 0.008 0.009 -0.000 -0.003 -0.015
-0.003 0.001 -0.002 0.004 -0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 922.31107 1877.20605 877.75291 99.75375 -230.24298 -150.19182
Hartree 1591.60807 2411.32128 1592.56130 91.25552 -190.94146 -134.59216
E(xc) -214.92701 -214.19806 -214.26906 -0.09800 0.10404 -0.00689
Local -3088.80715 -4851.34734 -3031.62247 -193.24152 413.20213 285.48246
n-local -86.43451 -89.09420 -91.14307 -0.09312 -4.25275 0.46618
augment 14.42067 14.34533 14.33348 -0.07882 1.45640 0.08682
Kinetic 857.73702 847.59082 848.38802 2.65015 10.45244 -1.68056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1476939 -3.2319680 -3.0547391 0.1479624 -0.2221686 -0.4359713
in kB -0.4202636 -0.4315155 -0.4078528 0.0197552 -0.0296628 -0.0582086
external PRESSURE = -0.4198773 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.393E+02 0.503E+01 0.223E+02 0.439E+02 -.495E+01 -.219E+02 -.459E+01 -.498E-01 -.399E+00 -.159E-03 -.931E-04 -.705E-03
-.612E+02 0.332E+02 0.131E+03 0.590E+02 -.355E+02 -.129E+03 0.219E+01 0.239E+01 -.140E+01 0.463E-03 -.175E-03 -.641E-03
-.106E+03 -.165E+03 0.632E+02 0.106E+03 0.166E+03 -.629E+02 -.494E+00 -.872E+00 -.338E+00 0.527E-03 -.259E-03 -.522E-03
0.753E+02 0.194E+03 -.831E+02 -.769E+02 -.199E+03 0.870E+02 0.157E+01 0.516E+01 -.391E+01 0.116E-03 -.222E-03 -.434E-03
0.159E+02 -.205E+00 0.128E+01 -.159E+02 0.225E+00 -.130E+01 -.106E-01 -.478E-01 -.411E-02 0.270E-03 0.347E-03 -.697E-04
0.181E+03 -.131E+03 0.287E+02 -.187E+03 0.134E+03 -.311E+02 0.527E+01 -.310E+01 0.240E+01 -.185E-03 -.207E-03 -.181E-04
-.226E+02 0.304E+02 0.739E+02 0.235E+02 -.334E+02 -.787E+02 -.856E+00 0.298E+01 0.475E+01 0.128E-03 -.418E-04 -.437E-04
-.343E+02 -.454E+02 0.554E+02 0.364E+02 0.482E+02 -.600E+02 -.206E+01 -.272E+01 0.458E+01 0.150E-03 -.632E-04 -.573E-04
-.210E+02 -.597E+02 -.377E+02 0.208E+02 0.626E+02 0.426E+02 0.203E+00 -.292E+01 -.495E+01 0.111E-03 -.400E-04 -.136E-03
-.367E+02 0.735E+02 -.131E+02 0.408E+02 -.773E+02 0.135E+02 -.408E+01 0.385E+01 -.392E+00 0.618E-04 -.353E-04 -.124E-03
0.262E+02 0.114E+02 -.736E+02 -.272E+02 -.946E+01 0.788E+02 0.989E+00 -.201E+01 -.511E+01 -.205E-04 -.575E-04 -.856E-04
0.640E+02 0.531E+02 0.126E+02 -.688E+02 -.556E+02 -.145E+02 0.476E+01 0.249E+01 0.181E+01 0.130E-04 -.126E-04 -.895E-04
-.342E+02 0.309E+02 -.173E+01 0.388E+02 -.345E+02 0.197E+01 -.458E+01 0.357E+01 -.245E+00 -.511E-04 0.171E-03 -.236E-04
0.247E+02 -.103E+02 0.444E+02 -.272E+02 0.115E+02 -.496E+02 0.249E+01 -.120E+01 0.512E+01 0.122E-03 0.614E-04 0.966E-04
0.220E+02 -.199E+02 -.419E+02 -.242E+02 0.222E+02 0.469E+02 0.215E+01 -.232E+01 -.490E+01 0.113E-03 0.369E-04 -.124E-03
0.798E+02 0.166E+02 0.315E+01 -.843E+02 -.198E+02 -.329E+01 0.451E+01 0.325E+01 0.189E+00 -.152E-03 -.388E-04 -.191E-04
0.354E+02 -.694E+02 -.358E+02 -.366E+02 0.739E+02 0.389E+02 0.111E+01 -.455E+01 -.317E+01 -.122E-03 0.135E-04 -.775E-05
0.193E+02 -.432E+02 0.631E+02 -.183E+02 0.449E+02 -.681E+02 -.101E+01 -.176E+01 0.511E+01 -.342E-04 -.130E-04 -.821E-04
0.747E+02 0.128E+03 0.199E+03 -.818E+02 -.127E+03 -.234E+03 0.711E+01 -.930E+00 0.350E+02 0.181E-03 -.876E-03 -.755E-03
-.269E+03 0.744E+02 -.182E+03 0.298E+03 -.804E+02 0.199E+03 -.292E+02 0.598E+01 -.173E+02 0.137E-02 -.683E-03 -.119E-03
0.314E+02 -.109E+03 -.214E+03 -.198E+02 0.114E+03 0.245E+03 -.117E+02 -.492E+01 -.320E+02 -.276E-03 -.744E-04 -.410E-03
-----------------------------------------------------------------------------------------------
0.263E+02 -.226E+01 0.151E+02 0.711E-13 -.426E-13 -.568E-13 -.263E+02 0.228E+01 -.151E+02 0.262E-02 -.226E-02 -.437E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05994 10.02450 10.58895 0.008695 0.029144 0.059217
6.92496 10.82784 9.14379 0.019127 0.112542 -0.070717
7.34226 12.10439 9.22932 0.049523 -0.046426 0.003325
4.81993 7.69907 10.98232 -0.010897 -0.002042 -0.001713
24.49539 10.00593 9.66890 0.007400 -0.028179 -0.016377
3.96891 11.78356 10.74008 -0.006774 0.022620 0.002895
7.09032 10.25887 8.22362 0.002913 -0.052725 -0.030437
7.73859 12.62807 8.35464 0.074797 0.068121 -0.000407
7.29829 12.66803 10.16888 -0.062953 -0.031568 -0.110034
5.61969 6.94385 11.05738 -0.034828 0.026029 -0.017462
4.63099 8.11265 11.98773 -0.019111 -0.036019 0.025808
3.89715 7.21868 10.62795 0.009946 -0.002528 -0.059149
25.35244 9.33855 9.71479 0.013621 -0.005584 0.000236
24.03117 10.22915 8.71184 -0.008334 0.008498 -0.021078
24.09442 10.43766 10.58151 -0.015480 0.021562 0.037689
3.07659 11.13361 10.70499 0.071521 0.002430 0.055016
3.75049 12.66901 11.35509 -0.088582 -0.024020 -0.002699
4.18491 12.12905 9.71060 0.063481 -0.071512 0.084515
5.18837 8.72779 10.05001 0.000721 -0.008431 0.073513
7.37977 9.69583 11.47722 -0.007542 -0.012679 0.005954
5.08324 11.12303 11.34139 -0.067245 0.030766 -0.018096
-----------------------------------------------------------------------------------
total drift: 0.003818 0.011315 -0.026406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4593111415 eV
energy without entropy= -112.4571564396 energy(sigma->0) = -112.45859291
d Force = 0.1159029E-02[ 0.679E-03, 0.164E-02] d Energy = 0.1160807E-02-0.178E-05
d Force = 0.5870653E+00[ 0.596E+00, 0.578E+00] d Ewald = 0.5870711E+00-0.583E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3340176E-02 (-0.1568703E+00)
number of electron 54.0000068 magnetization 1.8997478
augmentation part 2.3975979 magnetization 0.2380736
free energy = -0.112455963818E+03 energy without entropy= -0.112449521937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4290502E-03 (-0.3741456E-02)
number of electron 54.0000068 magnetization 1.9006551
augmentation part 2.3947140 magnetization 0.1861560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4323
0.4323
free energy = -0.112456392868E+03 energy without entropy= -0.112458404842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1537481E-02 (-0.2432891E-03)
number of electron 54.0000068 magnetization 1.9009190
augmentation part 2.3965264 magnetization 0.2051387
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7604
0.9577 0.5631
free energy = -0.112457930349E+03 energy without entropy= -0.112456600566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3993809E-03 (-0.9037393E-04)
number of electron 54.0000068 magnetization 1.8995665
augmentation part 2.3985930 magnetization 0.2401760
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7594
1.1244 0.5769 0.5769
free energy = -0.112458329730E+03 energy without entropy= -0.112451603225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1753730E-03 (-0.8680297E-04)
number of electron 54.0000068 magnetization 1.8998541
augmentation part 2.3946339 magnetization 0.1845698
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
2.1041 0.8327 0.4304 0.4304
free energy = -0.112458154357E+03 energy without entropy= -0.112460086448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2094929E-03 (-0.3739588E-04)
number of electron 54.0000068 magnetization 1.8997703
augmentation part 2.3965242 magnetization 0.2087968
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
2.1046 0.7944 0.7944 0.4306 0.4306
free energy = -0.112458363850E+03 energy without entropy= -0.112456317780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1784565E-03 (-0.8039307E-05)
number of electron 54.0000068 magnetization 1.8996716
augmentation part 2.3970099 magnetization 0.2133918
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9162
2.0577 0.9563 0.9563 0.6769 0.4250 0.4250
free energy = -0.112458542306E+03 energy without entropy= -0.112455796827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5304855E-04 (-0.1372766E-05)
number of electron 54.0000068 magnetization 1.8995570
augmentation part 2.3968411 magnetization 0.2115660
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9770
2.0988 1.2081 1.2081 0.4255 0.4255 0.7978 0.6750
free energy = -0.112458595355E+03 energy without entropy= -0.112456119523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3538703E-04 (-0.4912933E-06)
number of electron 54.0000068 magnetization 1.8993154
augmentation part 2.3967388 magnetization 0.2102989
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
2.2338 1.6242 1.6242 0.4259 0.4259 0.8309 0.8309 0.6474
free energy = -0.112458630742E+03 energy without entropy= -0.112456309368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5894306E-04 (-0.4322915E-06)
number of electron 54.0000068 magnetization 1.8992226
augmentation part 2.3967706 magnetization 0.2103574
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
2.3469 1.6054 1.6054 0.4260 0.4260 0.8225 0.8225 0.7662 0.6309
free energy = -0.112458689685E+03 energy without entropy= -0.112456351277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1943228E-04 (-0.2400786E-06)
number of electron 54.0000068 magnetization 1.8991660
augmentation part 2.3967937 magnetization 0.2108638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
2.3975 1.6007 1.6007 0.9817 0.9817 0.4260 0.4260 0.7832 0.7832 0.6155
free energy = -0.112458709117E+03 energy without entropy= -0.112456288777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7741491E-05 (-0.8773967E-07)
number of electron 54.0000068 magnetization 1.8991660
augmentation part 2.3967937 magnetization 0.2108638
free energy = -0.112458716859E+03 energy without entropy= -0.112456320278E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6577 2 -59.0780 3 -59.4078 4 -59.5778 5 -58.9968
6 -59.6225 7 -42.4624 8 -42.5457 9 -42.3918 10 -41.7700
11 -41.8909 12 -41.8490 13 -42.4778 14 -42.4779 15 -42.4816
16 -41.8098 17 -41.8631 18 -41.8638 19 -80.3486 20 -79.7311
21 -80.3368
E-fermi : -5.6686 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 -25.3210 1.00000
2 -24.8075 1.00000
3 -23.1816 1.00000
4 -19.3032 1.00000
5 -17.2286 1.00000
6 -16.8866 1.00000
7 -16.6450 1.00000
8 -14.5503 1.00000
9 -12.7948 1.00000
10 -11.8591 1.00000
11 -11.5955 1.00000
12 -10.9124 1.00000
13 -10.8432 1.00000
14 -10.5706 1.00000
15 -10.5466 1.00000
16 -10.5442 1.00000
17 -10.5112 1.00000
18 -10.1983 1.00000
19 -9.3077 1.00000
20 -8.3714 1.00000
21 -8.0455 1.00000
22 -7.6453 1.00000
23 -7.3094 1.00000
24 -6.9722 1.00000
25 -6.8257 1.00000
26 -6.6947 1.00000
27 -6.2977 1.00004
28 -5.8025 0.94881
29 -1.9644 -0.00000
30 -0.6154 -0.00000
31 -0.4761 -0.00000
32 -0.1768 0.00000
33 -0.1137 0.00000
34 0.0864 0.00000
35 0.1250 0.00000
36 0.1967 0.00000
37 0.2442 0.00000
38 0.2689 0.00000
39 0.2782 0.00000
40 0.3192 0.00000
41 0.3533 0.00000
42 0.4062 0.00000
43 0.4596 0.00000
44 0.4854 0.00000
45 0.5172 0.00000
46 0.5296 0.00000
47 0.5381 0.00000
48 0.5860 0.00000
49 0.6038 0.00000
50 0.6317 0.00000
51 0.6925 0.00000
52 0.7229 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2902 1.00000
2 -24.7932 1.00000
3 -22.1873 1.00000
4 -19.1438 1.00000
5 -16.8709 1.00000
6 -16.6403 1.00000
7 -16.2936 1.00000
8 -14.4263 1.00000
9 -12.7446 1.00000
10 -11.8052 1.00000
11 -11.5430 1.00000
12 -10.8886 1.00000
13 -10.8247 1.00000
14 -10.5510 1.00000
15 -10.5055 1.00000
16 -10.3116 1.00000
17 -10.3095 1.00000
18 -10.1187 1.00000
19 -8.9464 1.00000
20 -8.0028 1.00000
21 -7.7248 1.00000
22 -7.3119 1.00000
23 -7.1520 1.00000
24 -6.7451 1.00000
25 -6.6715 1.00000
26 -6.1438 1.00198
27 -5.5336 0.04917
28 -3.1979 -0.00000
29 -1.7122 -0.00000
30 -0.4827 -0.00000
31 -0.3367 0.00000
32 -0.1299 0.00000
33 -0.0591 0.00000
34 0.1423 0.00000
35 0.2016 0.00000
36 0.2533 0.00000
37 0.3277 0.00000
38 0.3458 0.00000
39 0.3647 0.00000
40 0.4012 0.00000
41 0.4304 0.00000
42 0.5012 0.00000
43 0.5256 0.00000
44 0.5750 0.00000
45 0.5775 0.00000
46 0.5986 0.00000
47 0.6273 0.00000
48 0.6690 0.00000
49 0.6987 0.00000
50 0.7194 0.00000
51 0.7636 0.00000
52 0.7877 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 -0.001 -0.000 -0.013 -0.002 -0.000 -0.024
27.395 38.237 -0.001 -0.000 -0.018 -0.002 0.000 -0.033
-0.001 -0.001 4.355 0.000 0.000 8.124 0.000 0.000
-0.000 -0.000 0.000 4.356 0.001 0.000 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.002 -0.002 8.124 0.000 0.000 15.166 0.001 0.000
-0.000 0.000 0.000 8.127 0.002 0.001 15.170 0.003
-0.024 -0.033 0.000 0.002 8.124 0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.634 27.400 -0.001 0.001 -0.012 -0.003 0.003 -0.022
27.400 38.243 -0.002 0.002 -0.016 -0.004 0.004 -0.030
-0.001 -0.002 4.356 0.001 -0.000 8.127 0.001 -0.000
0.001 0.002 0.001 4.357 0.001 0.001 8.128 0.002
-0.012 -0.016 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.003 -0.004 8.127 0.001 -0.000 15.170 0.003 -0.000
0.003 0.004 0.001 8.128 0.002 0.003 15.172 0.004
-0.022 -0.030 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.953 -6.207 -0.274 0.841 0.043 0.132 -0.381 -0.019
-6.207 3.417 0.207 -0.595 0.066 -0.093 0.257 -0.014
-0.274 0.207 5.508 0.565 -0.163 -1.755 -0.271 0.075
0.841 -0.595 0.565 4.859 0.484 -0.270 -1.481 -0.216
0.043 0.066 -0.163 0.484 6.258 0.075 -0.217 -2.038
0.132 -0.093 -1.755 -0.270 0.075 0.585 0.115 -0.034
-0.381 0.257 -0.271 -1.481 -0.217 0.115 0.474 0.094
-0.019 -0.014 0.075 -0.216 -2.038 -0.034 0.094 0.694
total augmentation occupancy for first ion, spin component: 2
0.026 -0.020 0.009 -0.014 0.027 -0.003 0.004 -0.014
-0.020 0.012 -0.002 -0.001 -0.031 0.001 -0.001 0.012
0.009 -0.002 -0.004 -0.010 -0.001 -0.001 0.004 -0.001
-0.014 -0.001 -0.010 0.021 0.008 0.004 -0.010 -0.003
0.027 -0.031 -0.001 0.008 0.009 -0.000 -0.003 -0.015
-0.003 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.003 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 922.15617 1875.66500 878.22112 100.44219 -230.23859 -149.80679
Hartree 1590.86340 2410.72164 1592.98842 91.99535 -190.49910 -133.91546
E(xc) -214.88444 -214.16159 -214.23367 -0.09621 0.10807 -0.00765
Local -3087.68499 -4849.37016 -3032.80592 -194.68089 412.68965 284.39363
n-local -86.30680 -88.97999 -90.99962 -0.07690 -4.31188 0.47391
augment 14.40481 14.33634 14.35239 -0.09368 1.46057 0.08336
Kinetic 857.24660 847.30249 848.42456 2.48090 10.50208 -1.77620
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2611087 -3.5421130 -3.1085762 -0.0292379 -0.2891936 -0.5552038
in kB -0.4354062 -0.4729244 -0.4150409 -0.0039037 -0.0386116 -0.0741279
external PRESSURE = -0.4411238 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.392E+02 0.563E+01 0.222E+02 0.438E+02 -.544E+01 -.218E+02 -.472E+01 -.209E+00 -.372E+00 0.507E-03 -.934E-03 -.687E-03
-.610E+02 0.325E+02 0.131E+03 0.588E+02 -.347E+02 -.129E+03 0.230E+01 0.251E+01 -.147E+01 0.754E-03 -.103E-02 -.575E-03
-.105E+03 -.165E+03 0.638E+02 0.106E+03 0.165E+03 -.634E+02 -.500E+00 -.896E+00 -.299E+00 0.116E-02 -.128E-03 -.667E-03
0.754E+02 0.195E+03 -.828E+02 -.770E+02 -.200E+03 0.868E+02 0.150E+01 0.520E+01 -.388E+01 0.776E-03 0.381E-03 -.126E-02
0.163E+02 0.302E+00 0.121E+01 -.163E+02 -.305E+00 -.122E+01 0.149E-01 -.762E-02 -.674E-02 0.443E-03 0.614E-03 -.117E-03
0.182E+03 -.130E+03 0.287E+02 -.187E+03 0.133E+03 -.311E+02 0.525E+01 -.306E+01 0.239E+01 -.531E-03 -.250E-03 -.181E-03
-.228E+02 0.304E+02 0.740E+02 0.237E+02 -.335E+02 -.788E+02 -.885E+00 0.299E+01 0.477E+01 0.248E-03 -.204E-03 -.105E-03
-.347E+02 -.449E+02 0.555E+02 0.369E+02 0.476E+02 -.601E+02 -.211E+01 -.268E+01 0.459E+01 0.322E-03 -.303E-04 -.169E-03
-.208E+02 -.599E+02 -.373E+02 0.205E+02 0.628E+02 0.420E+02 0.227E+00 -.294E+01 -.491E+01 0.222E-03 -.287E-04 -.926E-04
-.368E+02 0.735E+02 -.129E+02 0.409E+02 -.773E+02 0.133E+02 -.410E+01 0.385E+01 -.384E+00 0.186E-03 0.759E-04 -.244E-03
0.264E+02 0.117E+02 -.735E+02 -.274E+02 -.973E+01 0.785E+02 0.101E+01 -.198E+01 -.509E+01 0.908E-04 0.844E-05 -.188E-03
0.639E+02 0.530E+02 0.129E+02 -.685E+02 -.554E+02 -.148E+02 0.472E+01 0.246E+01 0.182E+01 0.111E-03 0.639E-04 -.191E-03
-.343E+02 0.308E+02 -.171E+01 0.390E+02 -.344E+02 0.195E+01 -.461E+01 0.355E+01 -.243E+00 0.178E-04 0.209E-03 -.341E-04
0.246E+02 -.104E+02 0.444E+02 -.271E+02 0.117E+02 -.496E+02 0.247E+01 -.122E+01 0.513E+01 0.145E-03 0.136E-03 0.429E-04
0.219E+02 -.201E+02 -.419E+02 -.241E+02 0.224E+02 0.469E+02 0.214E+01 -.234E+01 -.490E+01 0.138E-03 0.121E-03 -.944E-04
0.795E+02 0.168E+02 0.300E+01 -.838E+02 -.200E+02 -.312E+01 0.444E+01 0.324E+01 0.179E+00 -.195E-03 -.305E-04 -.376E-04
0.357E+02 -.691E+02 -.358E+02 -.369E+02 0.736E+02 0.389E+02 0.113E+01 -.453E+01 -.316E+01 -.198E-03 0.424E-05 -.393E-04
0.197E+02 -.431E+02 0.629E+02 -.187E+02 0.448E+02 -.679E+02 -.960E+00 -.176E+01 0.508E+01 -.677E-04 -.332E-04 -.102E-03
0.753E+02 0.127E+03 0.198E+03 -.824E+02 -.125E+03 -.233E+03 0.718E+01 -.122E+01 0.349E+02 0.836E-03 -.102E-02 -.786E-03
-.269E+03 0.749E+02 -.182E+03 0.298E+03 -.810E+02 0.200E+03 -.292E+02 0.608E+01 -.174E+02 0.184E-02 -.126E-02 -.496E-03
0.305E+02 -.111E+03 -.214E+03 -.188E+02 0.116E+03 0.246E+03 -.119E+02 -.532E+01 -.320E+02 0.549E-03 -.276E-03 -.629E-03
-----------------------------------------------------------------------------------------------
0.267E+02 -.172E+01 0.152E+02 0.924E-13 0.711E-13 0.000E+00 -.267E+02 0.173E+01 -.152E+02 0.736E-02 -.361E-02 -.665E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06340 10.02740 10.59163 -0.084456 -0.028956 0.054715
6.92072 10.82631 9.14662 0.122476 0.351533 -0.095594
7.34234 12.10599 9.22523 -0.007576 -0.178219 0.070368
4.81945 7.69839 10.98052 -0.127791 0.003511 0.028338
24.49307 10.00278 9.66926 0.010221 -0.010835 -0.014256
3.97093 11.78234 10.74149 -0.050085 0.005172 0.005524
7.09052 10.25953 8.22823 0.011027 -0.102120 -0.077239
7.74768 12.62142 8.34987 0.060163 0.066624 -0.003567
7.29414 12.67729 10.16219 -0.055420 -0.068392 -0.161237
5.62000 6.94539 11.05371 -0.017973 -0.000689 -0.012076
4.62515 8.10734 11.98884 -0.002742 -0.057082 -0.022569
3.89546 7.21803 10.62074 0.083814 0.021502 -0.028832
25.35287 9.33968 9.71462 0.022706 -0.019320 0.000752
24.03201 10.22999 8.71196 -0.016080 0.006519 -0.031002
24.09516 10.43844 10.58112 -0.021064 0.020088 0.043343
3.07971 11.12484 10.70806 0.165429 0.057557 0.063417
3.74677 12.66705 11.35811 -0.079024 -0.061586 -0.034341
4.17987 12.13053 9.70850 0.074521 -0.106859 0.166191
5.18639 8.73125 10.05443 0.034540 0.050723 0.071860
7.37944 9.69478 11.48118 0.047909 -0.029890 0.036260
5.09271 11.13034 11.34463 -0.170595 0.080721 -0.060056
-----------------------------------------------------------------------------------
total drift: 0.012522 0.010419 -0.013687
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4587168587 eV
energy without entropy= -112.4563202783 energy(sigma->0) = -112.45791800
d Force =-0.5717493E-03[-0.250E-02, 0.136E-02] d Energy =-0.5942828E-03 0.225E-04
d Force = 0.1227667E+01[ 0.126E+01, 0.119E+01] d Ewald = 0.1227715E+01-0.476E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3562525E-03 (-0.6596292E-01)
number of electron 54.0000067 magnetization 1.9003398
augmentation part 2.3973352 magnetization 0.1935511
free energy = -0.112458352865E+03 energy without entropy= -0.112458651478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4025355E-03 (-0.1535441E-02)
number of electron 54.0000067 magnetization 1.8997170
augmentation part 2.3993541 magnetization 0.2245768
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4465
0.4465
free energy = -0.112458755400E+03 energy without entropy= -0.112454041665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4559788E-03 (-0.9620037E-04)
number of electron 54.0000067 magnetization 1.8995573
augmentation part 2.3980407 magnetization 0.2112916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
1.0024 0.5355
free energy = -0.112459211379E+03 energy without entropy= -0.112456615287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1458364E-03 (-0.2877087E-04)
number of electron 54.0000067 magnetization 1.9003574
augmentation part 2.3970194 magnetization 0.1955695
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8359
1.2166 0.6455 0.6455
free energy = -0.112459357215E+03 energy without entropy= -0.112459310717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4033175E-04 (-0.3665267E-04)
number of electron 54.0000067 magnetization 1.8999014
augmentation part 2.3995763 magnetization 0.2313018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
2.1155 0.8480 0.4323 0.4323
free energy = -0.112459397547E+03 energy without entropy= -0.112453800014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1838982E-04 (-0.1970873E-04)
number of electron 54.0000067 magnetization 1.8999341
augmentation part 2.3978995 magnetization 0.2086515
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
2.1110 0.7875 0.7875 0.4320 0.4320
free energy = -0.112459379157E+03 energy without entropy= -0.112457235600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1299983E-03 (-0.3275834E-05)
number of electron 54.0000067 magnetization 1.8999558
augmentation part 2.3977371 magnetization 0.2074359
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9214
2.0683 0.9720 0.9720 0.6672 0.4244 0.4244
free energy = -0.112459509156E+03 energy without entropy= -0.112457538766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1847083E-04 (-0.6671826E-06)
number of electron 54.0000067 magnetization 1.8999742
augmentation part 2.3978397 magnetization 0.2085461
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9882
2.1169 1.2354 1.2354 0.4250 0.4250 0.8169 0.6631
free energy = -0.112459527626E+03 energy without entropy= -0.112457384828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1534168E-04 (-0.2012758E-06)
number of electron 54.0000067 magnetization 1.9000043
augmentation part 2.3979020 magnetization 0.2092729
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
2.2498 1.6492 1.6492 0.4257 0.4257 0.8330 0.8330 0.6449
free energy = -0.112459542968E+03 energy without entropy= -0.112457296278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2672711E-04 (-0.1732447E-06)
number of electron 54.0000067 magnetization 1.9000101
augmentation part 2.3978888 magnetization 0.2092484
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
2.3517 1.6194 1.6194 0.4257 0.4257 0.8351 0.8351 0.7473 0.6221
free energy = -0.112459569695E+03 energy without entropy= -0.112457325029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4512719E-05 (-0.9844179E-07)
number of electron 54.0000067 magnetization 1.9000101
augmentation part 2.3978888 magnetization 0.2092484
free energy = -0.112459574208E+03 energy without entropy= -0.112457381046E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6676 2 -59.0869 3 -59.4047 4 -59.5807 5 -58.9866
6 -59.6181 7 -42.4621 8 -42.5480 9 -42.4063 10 -41.7675
11 -41.9080 12 -41.8695 13 -42.4671 14 -42.4681 15 -42.4725
16 -41.8278 17 -41.8714 18 -41.8773 19 -80.3537 20 -79.7278
21 -80.3402
E-fermi : -5.6595 XC(G=0): -0.2693 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3293 1.00000
2 -24.8161 1.00000
3 -23.1749 1.00000
4 -19.3188 1.00000
5 -17.2184 1.00000
6 -16.8980 1.00000
7 -16.6560 1.00000
8 -14.5493 1.00000
9 -12.8032 1.00000
10 -11.8646 1.00000
11 -11.6043 1.00000
12 -10.9266 1.00000
13 -10.8502 1.00000
14 -10.5839 1.00000
15 -10.5377 1.00000
16 -10.5342 1.00000
17 -10.5221 1.00000
18 -10.2127 1.00000
19 -9.3076 1.00000
20 -8.3650 1.00000
21 -8.0490 1.00000
22 -7.6550 1.00000
23 -7.3099 1.00000
24 -6.9731 1.00000
25 -6.8290 1.00000
26 -6.6907 1.00000
27 -6.2960 1.00003
28 -5.7941 0.95012
29 -1.9564 -0.00000
30 -0.5968 -0.00000
31 -0.4696 -0.00000
32 -0.1721 0.00000
33 -0.0888 0.00000
34 0.1034 0.00000
35 0.1486 0.00000
36 0.2129 0.00000
37 0.2683 0.00000
38 0.2855 0.00000
39 0.2971 0.00000
40 0.3526 0.00000
41 0.3872 0.00000
42 0.4171 0.00000
43 0.4838 0.00000
44 0.5226 0.00000
45 0.5460 0.00000
46 0.5522 0.00000
47 0.5886 0.00000
48 0.6253 0.00000
49 0.6467 0.00000
50 0.6681 0.00000
51 0.7084 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 -25.2992 1.00000
2 -24.8023 1.00000
3 -22.1810 1.00000
4 -19.1589 1.00000
5 -16.8823 1.00000
6 -16.6514 1.00000
7 -16.2827 1.00000
8 -14.4239 1.00000
9 -12.7529 1.00000
10 -11.8099 1.00000
11 -11.5512 1.00000
12 -10.9027 1.00000
13 -10.8322 1.00000
14 -10.5643 1.00000
15 -10.5166 1.00000
16 -10.3025 1.00000
17 -10.2993 1.00000
18 -10.1334 1.00000
19 -8.9435 1.00000
20 -8.0027 1.00000
21 -7.7289 1.00000
22 -7.3200 1.00000
23 -7.1531 1.00000
24 -6.7490 1.00000
25 -6.6754 1.00000
26 -6.1406 1.00175
27 -5.5239 0.04810
28 -3.1873 -0.00000
29 -1.7051 -0.00000
30 -0.5002 -0.00000
31 -0.3278 0.00000
32 -0.1538 0.00000
33 -0.0791 0.00000
34 0.1141 0.00000
35 0.1598 0.00000
36 0.2278 0.00000
37 0.2895 0.00000
38 0.3166 0.00000
39 0.3538 0.00000
40 0.3633 0.00000
41 0.3937 0.00000
42 0.4665 0.00000
43 0.4867 0.00000
44 0.5315 0.00000
45 0.5540 0.00000
46 0.5637 0.00000
47 0.5768 0.00000
48 0.6348 0.00000
49 0.6707 0.00000
50 0.6915 0.00000
51 0.7415 0.00000
52 0.7586 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.396 -0.001 -0.000 -0.013 -0.002 -0.000 -0.024
27.396 38.238 -0.001 -0.000 -0.018 -0.002 -0.000 -0.034
-0.001 -0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 -0.000 0.000 4.356 0.001 0.001 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.002 -0.002 8.124 0.001 0.000 15.166 0.001 0.000
-0.000 -0.000 0.001 8.127 0.002 0.001 15.170 0.003
-0.024 -0.034 0.000 0.002 8.124 0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.634 27.401 -0.001 0.001 -0.012 -0.003 0.002 -0.022
27.401 38.244 -0.002 0.002 -0.016 -0.004 0.003 -0.031
-0.001 -0.002 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.002 0.001 4.357 0.001 0.002 8.128 0.002
-0.012 -0.016 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.003 -0.004 8.127 0.002 -0.000 15.170 0.003 -0.000
0.002 0.003 0.002 8.128 0.002 0.003 15.172 0.004
-0.022 -0.031 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.929 -6.193 -0.292 0.838 0.021 0.139 -0.380 -0.011
-6.193 3.410 0.217 -0.592 0.079 -0.097 0.255 -0.019
-0.292 0.217 5.504 0.580 -0.155 -1.754 -0.277 0.072
0.838 -0.592 0.580 4.835 0.485 -0.276 -1.473 -0.216
0.021 0.079 -0.155 0.485 6.256 0.073 -0.217 -2.037
0.139 -0.097 -1.754 -0.276 0.073 0.584 0.116 -0.033
-0.380 0.255 -0.277 -1.473 -0.217 0.116 0.471 0.094
-0.011 -0.019 0.072 -0.216 -2.037 -0.033 0.094 0.694
total augmentation occupancy for first ion, spin component: 2
0.027 -0.021 0.010 -0.015 0.027 -0.003 0.005 -0.014
-0.021 0.013 -0.003 -0.001 -0.031 0.001 -0.001 0.012
0.010 -0.003 -0.004 -0.010 -0.001 -0.001 0.004 -0.001
-0.015 -0.001 -0.010 0.022 0.008 0.004 -0.010 -0.002
0.027 -0.031 -0.001 0.008 0.009 -0.000 -0.003 -0.015
-0.003 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 922.26206 1876.66241 877.92175 99.99615 -230.24414 -150.05639
Hartree 1591.34941 2411.09332 1592.70302 91.51475 -190.78310 -134.35642
E(xc) -214.91217 -214.18556 -214.25660 -0.09742 0.10551 -0.00724
Local -3088.42232 -4850.63205 -3032.03508 -193.74604 413.01820 285.10312
n-local -86.39244 -89.05687 -91.09695 -0.08464 -4.27415 0.46655
augment 14.41500 14.34127 14.34067 -0.08438 1.45835 0.08551
Kinetic 857.56595 847.48673 848.40332 2.59051 10.47342 -1.71535
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1903482 -3.3466057 -3.0757054 0.0889202 -0.2459008 -0.4802208
in kB -0.4259586 -0.4468213 -0.4106521 0.0118722 -0.0328314 -0.0641166
external PRESSURE = -0.4278107 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.393E+02 0.524E+01 0.223E+02 0.439E+02 -.512E+01 -.219E+02 -.463E+01 -.109E+00 -.388E+00 0.283E-03 -.159E-03 0.581E-03
-.611E+02 0.330E+02 0.131E+03 0.590E+02 -.352E+02 -.129E+03 0.223E+01 0.243E+01 -.142E+01 -.332E-03 -.463E-04 0.710E-03
-.106E+03 -.165E+03 0.634E+02 0.106E+03 0.166E+03 -.631E+02 -.495E+00 -.880E+00 -.325E+00 -.381E-03 0.530E-04 0.500E-03
0.753E+02 0.194E+03 -.830E+02 -.769E+02 -.199E+03 0.869E+02 0.154E+01 0.518E+01 -.390E+01 0.211E-04 0.325E-03 0.237E-03
0.160E+02 -.264E-01 0.126E+01 -.160E+02 0.385E-01 -.127E+01 -.141E-02 -.342E-01 -.430E-02 -.134E-03 -.181E-03 0.424E-04
0.181E+03 -.130E+03 0.287E+02 -.187E+03 0.134E+03 -.311E+02 0.527E+01 -.309E+01 0.240E+01 0.165E-03 0.639E-05 -.892E-04
-.227E+02 0.304E+02 0.739E+02 0.236E+02 -.334E+02 -.787E+02 -.866E+00 0.299E+01 0.476E+01 -.906E-04 0.174E-05 0.727E-04
-.344E+02 -.452E+02 0.555E+02 0.366E+02 0.480E+02 -.600E+02 -.208E+01 -.271E+01 0.459E+01 -.113E-03 0.398E-05 0.674E-04
-.209E+02 -.598E+02 -.376E+02 0.207E+02 0.627E+02 0.424E+02 0.211E+00 -.293E+01 -.494E+01 -.807E-04 -.253E-04 0.984E-04
-.368E+02 0.735E+02 -.130E+02 0.408E+02 -.773E+02 0.134E+02 -.409E+01 0.385E+01 -.390E+00 -.311E-04 0.449E-04 0.936E-04
0.263E+02 0.115E+02 -.736E+02 -.273E+02 -.956E+01 0.787E+02 0.996E+00 -.200E+01 -.510E+01 0.418E-04 0.517E-04 0.474E-04
0.640E+02 0.531E+02 0.127E+02 -.687E+02 -.556E+02 -.146E+02 0.474E+01 0.248E+01 0.181E+01 0.115E-04 0.200E-04 0.671E-04
-.342E+02 0.309E+02 -.172E+01 0.388E+02 -.345E+02 0.196E+01 -.459E+01 0.356E+01 -.245E+00 0.122E-03 -.162E-03 0.187E-04
0.247E+02 -.103E+02 0.444E+02 -.272E+02 0.115E+02 -.496E+02 0.248E+01 -.120E+01 0.513E+01 -.109E-03 -.126E-04 -.147E-03
0.220E+02 -.200E+02 -.419E+02 -.242E+02 0.223E+02 0.469E+02 0.215E+01 -.233E+01 -.490E+01 -.970E-04 0.213E-04 0.158E-03
0.797E+02 0.167E+02 0.310E+01 -.841E+02 -.199E+02 -.323E+01 0.448E+01 0.325E+01 0.185E+00 0.161E-03 0.699E-05 0.493E-05
0.355E+02 -.693E+02 -.358E+02 -.367E+02 0.738E+02 0.389E+02 0.111E+01 -.454E+01 -.316E+01 0.107E-03 -.700E-04 -.250E-04
0.195E+02 -.432E+02 0.631E+02 -.184E+02 0.449E+02 -.680E+02 -.992E+00 -.176E+01 0.510E+01 0.384E-04 -.453E-04 0.972E-04
0.749E+02 0.127E+03 0.198E+03 -.821E+02 -.126E+03 -.233E+03 0.713E+01 -.103E+01 0.350E+02 0.218E-04 0.892E-03 0.750E-03
-.269E+03 0.746E+02 -.182E+03 0.298E+03 -.806E+02 0.200E+03 -.292E+02 0.601E+01 -.174E+02 -.136E-02 0.498E-03 -.439E-03
0.311E+02 -.109E+03 -.214E+03 -.194E+02 0.115E+03 0.246E+03 -.118E+02 -.506E+01 -.320E+02 0.384E-03 -.277E-03 0.130E-03
-----------------------------------------------------------------------------------------------
0.265E+02 -.207E+01 0.151E+02 0.355E-13 -.853E-13 0.568E-13 -.264E+02 0.208E+01 -.152E+02 -.137E-02 0.946E-03 0.298E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06116 10.02552 10.58989 -0.020975 0.006220 0.059222
6.92347 10.82730 9.14479 0.056042 0.196553 -0.079164
7.34229 12.10495 9.22788 0.029500 -0.092272 0.026155
4.81976 7.69883 10.98169 -0.052857 -0.000356 0.008904
24.49457 10.00482 9.66903 0.008280 -0.022623 -0.014976
3.96962 11.78313 10.74058 -0.022818 0.016635 0.004319
7.09039 10.25910 8.22524 0.005501 -0.069957 -0.046909
7.74179 12.62573 8.35296 0.069640 0.067999 -0.002001
7.29683 12.67129 10.16653 -0.060654 -0.044217 -0.128084
5.61980 6.94439 11.05609 -0.029153 0.016779 -0.015707
4.62894 8.11078 11.98812 -0.013680 -0.043272 0.008736
3.89655 7.21845 10.62542 0.035782 0.006115 -0.048619
25.35259 9.33895 9.71473 0.016561 -0.010229 0.000325
24.03147 10.22945 8.71188 -0.011302 0.007934 -0.024634
24.09468 10.43793 10.58137 -0.017679 0.021185 0.039549
3.07769 11.13052 10.70607 0.104363 0.021830 0.057957
3.74918 12.66832 11.35615 -0.085571 -0.036888 -0.013791
4.18313 12.12957 9.70986 0.067093 -0.083708 0.112933
5.18767 8.72901 10.05156 0.012580 0.012567 0.072004
7.37965 9.69546 11.47862 0.012456 -0.018733 0.016701
5.08657 11.12560 11.34253 -0.103108 0.048438 -0.032920
-----------------------------------------------------------------------------------
total drift: 0.011850 0.007500 -0.019746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4595742080 eV
energy without entropy= -112.4573810456 energy(sigma->0) = -112.45884315
d Force = 0.8029926E-03[-0.151E-04, 0.162E-02] d Energy = 0.8573493E-03-0.544E-04
d Force =-0.8039004E+00[-0.789E+00,-0.819E+00] d Ewald =-0.8039135E+00 0.130E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1731129E-02 (-0.4596781E-01)
number of electron 54.0000069 magnetization 1.8982299
augmentation part 2.3989261 magnetization 0.2317426
free energy = -0.112461300824E+03 energy without entropy= -0.112455580181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.5561357E-03 (-0.1132156E-02)
number of electron 54.0000069 magnetization 1.8989662
augmentation part 2.3961058 magnetization 0.1852077
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3552
0.3552
free energy = -0.112460744689E+03 energy without entropy= -0.112462615503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8571674E-03 (-0.1006539E-03)
number of electron 54.0000069 magnetization 1.8993754
augmentation part 2.3976565 magnetization 0.2015589
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
0.8244 0.5348
free energy = -0.112461601856E+03 energy without entropy= -0.112460655449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3232493E-03 (-0.3760865E-04)
number of electron 54.0000069 magnetization 1.8985923
augmentation part 2.3994406 magnetization 0.2277105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
1.0832 0.5427 0.5427
free energy = -0.112461925105E+03 energy without entropy= -0.112456867587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5820134E-04 (-0.3388312E-04)
number of electron 54.0000069 magnetization 1.8989060
augmentation part 2.3969784 magnetization 0.1935911
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9362
2.0759 0.8044 0.4322 0.4322
free energy = -0.112461866904E+03 energy without entropy= -0.112462133600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9818708E-04 (-0.1239721E-04)
number of electron 54.0000069 magnetization 1.8988153
augmentation part 2.3981105 magnetization 0.2107416
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8988
2.0881 0.7745 0.7745 0.4284 0.4284
free energy = -0.112461965091E+03 energy without entropy= -0.112459471578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8192097E-04 (-0.2831900E-05)
number of electron 54.0000069 magnetization 1.8987633
augmentation part 2.3982826 magnetization 0.2114413
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
2.0423 0.9369 0.9369 0.4248 0.4248 0.6574
free energy = -0.112462047012E+03 energy without entropy= -0.112459457317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2069157E-04 (-0.5719941E-06)
number of electron 54.0000069 magnetization 1.8987191
augmentation part 2.3982023 magnetization 0.2104388
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
2.0340 1.2154 1.2154 0.4256 0.4256 0.7710 0.6876
free energy = -0.112462067704E+03 energy without entropy= -0.112459631010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1184086E-04 (-0.1657142E-06)
number of electron 54.0000069 magnetization 1.8986165
augmentation part 2.3981518 magnetization 0.2098003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.2416 1.6466 1.6466 0.4257 0.4257 0.8204 0.8204 0.6469
free energy = -0.112462079544E+03 energy without entropy= -0.112459720909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2250723E-04 (-0.1430045E-06)
number of electron 54.0000069 magnetization 1.8985785
augmentation part 2.3981537 magnetization 0.2097071
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
2.3798 1.6523 1.6523 0.4258 0.4258 0.8124 0.8124 0.7068 0.6223
free energy = -0.112462102052E+03 energy without entropy= -0.112459753421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6599370E-05 (-0.8004803E-07)
number of electron 54.0000069 magnetization 1.8985785
augmentation part 2.3981537 magnetization 0.2097071
free energy = -0.112462108651E+03 energy without entropy= -0.112459724336E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6661 2 -59.0766 3 -59.3942 4 -59.5790 5 -58.9982
6 -59.6144 7 -42.4489 8 -42.5237 9 -42.4028 10 -41.7691
11 -41.8989 12 -41.8627 13 -42.4781 14 -42.4749 15 -42.4716
16 -41.8224 17 -41.8674 18 -41.8775 19 -80.3532 20 -79.7314
21 -80.3365
E-fermi : -5.6680 XC(G=0): -0.2660 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3283 1.00000
2 -24.8162 1.00000
3 -23.1807 1.00000
4 -19.3209 1.00000
5 -17.2244 1.00000
6 -16.8942 1.00000
7 -16.6514 1.00000
8 -14.5368 1.00000
9 -12.8004 1.00000
10 -11.8603 1.00000
11 -11.5992 1.00000
12 -10.9244 1.00000
13 -10.8489 1.00000
14 -10.5834 1.00000
15 -10.5447 1.00000
16 -10.5397 1.00000
17 -10.5190 1.00000
18 -10.2131 1.00000
19 -9.3000 1.00000
20 -8.3701 1.00000
21 -8.0426 1.00000
22 -7.6479 1.00000
23 -7.3083 1.00000
24 -6.9766 1.00000
25 -6.8264 1.00000
26 -6.6884 1.00000
27 -6.2969 1.00004
28 -5.8020 0.94885
29 -1.9354 -0.00000
30 -0.6088 -0.00000
31 -0.4744 -0.00000
32 -0.1754 0.00000
33 -0.1060 0.00000
34 0.0882 0.00000
35 0.1300 0.00000
36 0.2033 0.00000
37 0.2581 0.00000
38 0.2755 0.00000
39 0.2900 0.00000
40 0.3261 0.00000
41 0.3603 0.00000
42 0.4098 0.00000
43 0.4650 0.00000
44 0.4941 0.00000
45 0.5239 0.00000
46 0.5292 0.00000
47 0.5472 0.00000
48 0.5905 0.00000
49 0.6199 0.00000
50 0.6446 0.00000
51 0.6980 0.00000
52 0.7333 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2977 1.00000
2 -24.8019 1.00000
3 -22.1868 1.00000
4 -19.1622 1.00000
5 -16.8785 1.00000
6 -16.6467 1.00000
7 -16.2892 1.00000
8 -14.4123 1.00000
9 -12.7500 1.00000
10 -11.8069 1.00000
11 -11.5449 1.00000
12 -10.9003 1.00000
13 -10.8306 1.00000
14 -10.5634 1.00000
15 -10.5135 1.00000
16 -10.3100 1.00000
17 -10.3049 1.00000
18 -10.1340 1.00000
19 -8.9351 1.00000
20 -7.9984 1.00000
21 -7.7251 1.00000
22 -7.3215 1.00000
23 -7.1508 1.00000
24 -6.7421 1.00000
25 -6.6716 1.00000
26 -6.1432 1.00198
27 -5.5330 0.04913
28 -3.1968 -0.00000
29 -1.6872 -0.00000
30 -0.4882 -0.00000
31 -0.3344 0.00000
32 -0.1374 0.00000
33 -0.0592 0.00000
34 0.1365 0.00000
35 0.1884 0.00000
36 0.2485 0.00000
37 0.3217 0.00000
38 0.3396 0.00000
39 0.3594 0.00000
40 0.3958 0.00000
41 0.4219 0.00000
42 0.4982 0.00000
43 0.5189 0.00000
44 0.5699 0.00000
45 0.5765 0.00000
46 0.5951 0.00000
47 0.6199 0.00000
48 0.6648 0.00000
49 0.6899 0.00000
50 0.7020 0.00000
51 0.7589 0.00000
52 0.7779 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.396 -0.001 -0.000 -0.013 -0.002 -0.000 -0.024
27.396 38.238 -0.001 -0.000 -0.018 -0.002 -0.000 -0.034
-0.001 -0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 -0.000 0.000 4.356 0.001 0.001 8.127 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.002 -0.002 8.124 0.001 0.000 15.166 0.001 0.000
-0.000 -0.000 0.001 8.127 0.002 0.001 15.170 0.003
-0.024 -0.034 0.000 0.002 8.124 0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.634 27.401 -0.001 0.001 -0.012 -0.003 0.003 -0.022
27.401 38.244 -0.002 0.002 -0.016 -0.004 0.004 -0.030
-0.001 -0.002 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.002 0.001 4.357 0.001 0.002 8.127 0.002
-0.012 -0.016 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.003 -0.004 8.127 0.002 -0.000 15.170 0.003 -0.000
0.003 0.004 0.002 8.127 0.002 0.003 15.172 0.004
-0.022 -0.030 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.925 -6.191 -0.292 0.846 0.029 0.138 -0.383 -0.014
-6.191 3.409 0.217 -0.596 0.074 -0.097 0.257 -0.017
-0.292 0.217 5.504 0.571 -0.162 -1.753 -0.273 0.074
0.846 -0.596 0.571 4.833 0.493 -0.272 -1.472 -0.219
0.029 0.074 -0.162 0.493 6.252 0.075 -0.220 -2.036
0.138 -0.097 -1.753 -0.272 0.075 0.584 0.115 -0.033
-0.383 0.257 -0.273 -1.472 -0.220 0.115 0.471 0.095
-0.014 -0.017 0.074 -0.219 -2.036 -0.033 0.095 0.693
total augmentation occupancy for first ion, spin component: 2
0.027 -0.021 0.010 -0.015 0.027 -0.003 0.004 -0.014
-0.021 0.013 -0.003 -0.001 -0.031 0.001 -0.001 0.012
0.010 -0.003 -0.004 -0.010 -0.001 -0.002 0.004 -0.001
-0.015 -0.001 -0.010 0.022 0.008 0.004 -0.010 -0.002
0.027 -0.031 -0.001 0.008 0.009 -0.000 -0.003 -0.015
-0.003 0.001 -0.002 0.004 -0.000 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 922.84966 1876.81786 876.94320 100.48713 -230.19055 -149.77735
Hartree 1591.43136 2410.96126 1592.62764 91.82711 -190.73804 -134.20746
E(xc) -214.91171 -214.18730 -214.26150 -0.09635 0.10826 -0.00956
Local -3088.98490 -4850.46926 -3031.25630 -194.43665 412.94933 284.69715
n-local -86.39713 -89.04537 -91.10638 -0.07976 -4.29274 0.48777
augment 14.40709 14.33218 14.35702 -0.09187 1.45926 0.08210
Kinetic 857.49163 847.40848 848.61783 2.48040 10.44724 -1.71741
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1698464 -3.2380058 -3.1343437 0.0900025 -0.2572525 -0.4447564
in kB -0.4232213 -0.4323216 -0.4184812 0.0120167 -0.0343470 -0.0593816
external PRESSURE = -0.4246747 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.394E+02 0.534E+01 0.222E+02 0.440E+02 -.521E+01 -.217E+02 -.467E+01 -.120E+00 -.426E+00 -.921E-03 -.366E-03 -.377E-03
-.605E+02 0.333E+02 0.131E+03 0.583E+02 -.356E+02 -.129E+03 0.225E+01 0.237E+01 -.142E+01 0.548E-04 -.160E-03 -.733E-03
-.106E+03 -.165E+03 0.637E+02 0.106E+03 0.166E+03 -.634E+02 -.486E+00 -.821E+00 -.350E+00 0.219E-03 -.300E-03 -.234E-03
0.755E+02 0.194E+03 -.829E+02 -.771E+02 -.200E+03 0.868E+02 0.154E+01 0.520E+01 -.388E+01 -.337E-03 -.651E-03 -.272E-03
0.163E+02 0.244E+00 0.119E+01 -.163E+02 -.235E+00 -.118E+01 0.231E-02 -.720E-03 0.519E-02 0.196E-03 0.177E-03 -.965E-04
0.182E+03 -.130E+03 0.288E+02 -.187E+03 0.133E+03 -.312E+02 0.526E+01 -.307E+01 0.242E+01 -.284E-03 -.558E-03 0.296E-03
-.227E+02 0.305E+02 0.738E+02 0.236E+02 -.336E+02 -.786E+02 -.872E+00 0.299E+01 0.474E+01 0.326E-04 -.162E-03 -.120E-03
-.347E+02 -.450E+02 0.554E+02 0.368E+02 0.477E+02 -.599E+02 -.209E+01 -.268E+01 0.456E+01 0.119E-03 -.344E-04 -.656E-04
-.207E+02 -.600E+02 -.374E+02 0.205E+02 0.630E+02 0.422E+02 0.233E+00 -.296E+01 -.493E+01 0.405E-04 0.740E-05 -.150E-05
-.368E+02 0.735E+02 -.129E+02 0.409E+02 -.773E+02 0.133E+02 -.410E+01 0.385E+01 -.382E+00 -.932E-04 -.405E-04 -.124E-03
0.264E+02 0.116E+02 -.735E+02 -.274E+02 -.972E+01 0.786E+02 0.100E+01 -.198E+01 -.510E+01 -.924E-04 -.124E-03 -.109E-03
0.639E+02 0.531E+02 0.130E+02 -.686E+02 -.555E+02 -.149E+02 0.473E+01 0.247E+01 0.183E+01 0.277E-04 -.198E-04 -.662E-04
-.343E+02 0.308E+02 -.172E+01 0.389E+02 -.344E+02 0.196E+01 -.461E+01 0.355E+01 -.245E+00 -.321E-03 0.330E-03 -.372E-04
0.246E+02 -.104E+02 0.444E+02 -.271E+02 0.116E+02 -.496E+02 0.247E+01 -.122E+01 0.513E+01 0.240E-03 -.399E-04 0.379E-03
0.219E+02 -.200E+02 -.419E+02 -.241E+02 0.224E+02 0.468E+02 0.213E+01 -.233E+01 -.488E+01 0.210E-03 -.122E-03 -.387E-03
0.797E+02 0.169E+02 0.299E+01 -.840E+02 -.201E+02 -.312E+01 0.447E+01 0.326E+01 0.175E+00 -.164E-03 -.132E-03 0.349E-04
0.358E+02 -.691E+02 -.358E+02 -.370E+02 0.736E+02 0.389E+02 0.114E+01 -.453E+01 -.317E+01 -.138E-03 -.234E-04 0.799E-04
0.196E+02 -.431E+02 0.631E+02 -.185E+02 0.448E+02 -.681E+02 -.982E+00 -.176E+01 0.511E+01 -.926E-04 -.699E-04 -.384E-04
0.750E+02 0.127E+03 0.198E+03 -.821E+02 -.126E+03 -.233E+03 0.714E+01 -.118E+01 0.349E+02 -.834E-03 -.172E-02 -.492E-03
-.269E+03 0.748E+02 -.182E+03 0.298E+03 -.809E+02 0.200E+03 -.292E+02 0.608E+01 -.174E+02 0.103E-02 -.140E-02 0.112E-02
0.303E+02 -.110E+03 -.214E+03 -.185E+02 0.116E+03 0.246E+03 -.119E+02 -.524E+01 -.320E+02 -.104E-02 0.252E-04 0.249E-03
-----------------------------------------------------------------------------------------------
0.266E+02 -.188E+01 0.152E+02 -.355E-13 -.426E-13 -.853E-13 -.266E+02 0.189E+01 -.152E+02 -.215E-02 -.539E-02 -.997E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06268 10.02718 10.59227 -0.054323 0.011517 0.035433
6.92208 10.82959 9.14505 0.037204 0.068183 -0.094374
7.34280 12.10435 9.22610 0.076025 0.040834 -0.027899
4.81867 7.69846 10.98086 -0.077573 0.001381 0.027944
24.49346 10.00277 9.66898 -0.011277 0.007436 0.008812
3.97035 11.78274 10.74140 -0.036205 0.008867 0.027582
7.09059 10.25835 8.22697 0.003963 -0.061519 -0.031338
7.74777 12.62324 8.35037 0.044181 0.039565 0.036594
7.29365 12.67555 10.16091 -0.054948 -0.042067 -0.104882
5.61951 6.94548 11.05387 -0.021951 0.000374 -0.010690
4.62559 8.10725 11.98886 -0.011784 -0.051903 -0.008582
3.89622 7.21820 10.62078 0.049856 0.009980 -0.038760
25.35308 9.33939 9.71465 0.021550 -0.018112 -0.000468
24.03174 10.23002 8.71156 -0.008991 0.002997 -0.019857
24.09480 10.43869 10.58179 -0.005846 0.004141 0.010163
3.08101 11.12616 10.70864 0.107789 0.025594 0.052649
3.74583 12.66669 11.35756 -0.081793 -0.036349 -0.022030
4.18149 12.12904 9.71052 0.070751 -0.078972 0.105773
5.18681 8.73106 10.05508 0.024588 0.048323 0.059457
7.37967 9.69460 11.48100 0.029947 -0.021799 0.026889
5.09002 11.13029 11.34375 -0.101163 0.041529 -0.032417
-----------------------------------------------------------------------------------
total drift: 0.012932 0.010178 -0.011586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4621086510 eV
energy without entropy= -112.4597243357 energy(sigma->0) = -112.46131388
d Force = 0.2534549E-02[ 0.214E-02, 0.293E-02] d Energy = 0.2534443E-02 0.105E-06
d Force = 0.2354890E+00[ 0.248E+00, 0.223E+00] d Ewald = 0.2354877E+00 0.130E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002534 1 .order -0.002535 -0.002926 -0.002143
(g-gl).g = 0.837E-02 g.g = 0.888E-02 gl.gl = 0.823E-02
g(Force) = 0.888E-02 g(Stress)= 0.000E+00 ortho = 0.374E-04
gamma = 1.01743
trial = 0.32802
opt step = 1.22488 (harmonic = 1.22488) maximal distance =0.02233389
next E = -112.465038 (d E = -0.00546)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3223037E-02 (-0.3433841E+00)
number of electron 54.0000067 magnetization 1.8932929
augmentation part 2.4009862 magnetization 0.2754148
free energy = -0.112458879014E+03 energy without entropy= -0.112446865488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2161089E-02 (-0.8608835E-02)
number of electron 54.0000067 magnetization 1.8952708
augmentation part 2.3933546 magnetization 0.1443625
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3541
0.3541
free energy = -0.112456717925E+03 energy without entropy= -0.112467006496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5385924E-02 (-0.7816153E-03)
number of electron 54.0000067 magnetization 1.8969735
augmentation part 2.3969256 magnetization 0.1799441
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
0.6745 0.6745
free energy = -0.112462103849E+03 energy without entropy= -0.112464978529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1770291E-02 (-0.4098732E-03)
number of electron 54.0000067 magnetization 1.8946983
augmentation part 2.4039851 magnetization 0.2849012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
1.0255 0.4744 0.4744
free energy = -0.112463874140E+03 energy without entropy= -0.112450871271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7797152E-03 (-0.2630959E-03)
number of electron 54.0000067 magnetization 1.8952503
augmentation part 2.3965817 magnetization 0.1802328
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9143
2.0249 0.8006 0.4159 0.4159
free energy = -0.112463094425E+03 energy without entropy= -0.112465707175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1063431E-02 (-0.7876313E-04)
number of electron 54.0000067 magnetization 1.8949932
augmentation part 2.3985714 magnetization 0.2126525
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8858
2.0540 0.7747 0.7747 0.4127 0.4127
free energy = -0.112464157856E+03 energy without entropy= -0.112461317711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3598420E-03 (-0.1878083E-04)
number of electron 54.0000067 magnetization 1.8948231
augmentation part 2.3990978 magnetization 0.2156671
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8871
1.9944 0.9245 0.9245 0.4097 0.4097 0.6600
free energy = -0.112464517698E+03 energy without entropy= -0.112461251941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1163046E-03 (-0.4382600E-05)
number of electron 54.0000067 magnetization 1.8946941
augmentation part 2.3988861 magnetization 0.2129575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9535
1.9635 1.2149 1.2149 0.4104 0.4104 0.7896 0.6705
free energy = -0.112464634002E+03 energy without entropy= -0.112461796069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6132752E-04 (-0.1307616E-05)
number of electron 54.0000067 magnetization 1.8943593
augmentation part 2.3987747 magnetization 0.2112992
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
2.1498 1.6607 1.6607 0.4103 0.4103 0.8104 0.8104 0.6440
free energy = -0.112464695330E+03 energy without entropy= -0.112462045804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1286431E-03 (-0.1457740E-05)
number of electron 54.0000067 magnetization 1.8942110
augmentation part 2.3988098 magnetization 0.2114562
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
2.3528 1.6765 1.6765 0.4104 0.4104 0.8181 0.8181 0.6456 0.6810
free energy = -0.112464823973E+03 energy without entropy= -0.112462138550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4653766E-04 (-0.7763960E-06)
number of electron 54.0000067 magnetization 1.8941291
augmentation part 2.3988293 magnetization 0.2116482
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0642
2.3960 1.6608 1.6608 0.4104 0.4104 0.9669 0.9669 0.7752 0.7752 0.6195
free energy = -0.112464870511E+03 energy without entropy= -0.112462162126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1738120E-04 (-0.3635745E-06)
number of electron 54.0000067 magnetization 1.8940424
augmentation part 2.3988289 magnetization 0.2112575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0589
2.4226 1.6913 1.6913 0.4104 0.4104 1.0008 1.0008 0.8697 0.8697 0.6403
0.6403
free energy = -0.112464887892E+03 energy without entropy= -0.112462226896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1568210E-04 (-0.7207787E-07)
number of electron 54.0000067 magnetization 1.8938353
augmentation part 2.3987919 magnetization 0.2105854
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
2.4500 1.7316 1.7316 1.2885 1.2885 0.4104 0.4104 0.8769 0.8769 0.8522
0.6549 0.6279
free energy = -0.112464903574E+03 energy without entropy= -0.112462311739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3647578E-04 (-0.7001706E-07)
number of electron 54.0000067 magnetization 1.8936887
augmentation part 2.3988012 magnetization 0.2104127
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
2.4749 1.7159 1.7159 1.9278 0.4104 0.4104 0.9911 0.9911 0.8865 0.8865
0.7982 0.6495 0.6304
free energy = -0.112464940050E+03 energy without entropy= -0.112462346262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2180407E-04 (-0.3669119E-07)
number of electron 54.0000067 magnetization 1.8935698
augmentation part 2.3988145 magnetization 0.2104791
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
2.5556 2.1456 1.7246 1.7246 1.0210 1.0210 0.4104 0.4104 0.8683 0.8683
0.8358 0.6799 0.6799 0.6139
free energy = -0.112464961854E+03 energy without entropy= -0.112462340358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1371037E-04 (-0.1999919E-07)
number of electron 54.0000067 magnetization 1.8933393
augmentation part 2.3988118 magnetization 0.2102054
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
2.6898 2.2244 1.7031 1.7031 1.2365 1.2365 0.4104 0.4104 0.9164 0.9164
0.8769 0.8769 0.6842 0.6473 0.6280
free energy = -0.112464975564E+03 energy without entropy= -0.112462361859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2172479E-04 (-0.4270265E-07)
number of electron 54.0000067 magnetization 1.8931598
augmentation part 2.3988083 magnetization 0.2099906
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
3.3439 2.4440 1.7063 1.7063 1.3342 1.3342 1.0314 1.0314 0.4104 0.4104
0.8500 0.8500 0.7213 0.7213 0.6268 0.6268
free energy = -0.112464997289E+03 energy without entropy= -0.112462390283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1262175E-04 (-0.2441355E-07)
number of electron 54.0000067 magnetization 1.8930444
augmentation part 2.3988103 magnetization 0.2098592
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
4.0726 2.5048 1.7241 1.7241 1.4040 1.4040 1.1291 1.1291 0.4104 0.4104
0.8795 0.8795 0.7735 0.7735 0.6202 0.6547 0.6547
free energy = -0.112465009911E+03 energy without entropy= -0.112462404477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6482568E-05 (-0.1585326E-07)
number of electron 54.0000067 magnetization 1.8930444
augmentation part 2.3988103 magnetization 0.2098592
free energy = -0.112465016393E+03 energy without entropy= -0.112462411335E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6617 2 -59.0484 3 -59.3652 4 -59.5755 5 -59.0295
6 -59.6033 7 -42.4119 8 -42.4567 9 -42.3908 10 -41.7740
11 -41.8740 12 -41.8441 13 -42.5085 14 -42.4937 15 -42.4694
16 -41.8056 17 -41.8544 18 -41.8766 19 -80.3529 20 -79.7406
21 -80.3252
E-fermi : -5.6916 XC(G=0): -0.2673 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3254 1.00000
2 -24.8155 1.00000
3 -23.1952 1.00000
4 -19.3259 1.00000
5 -17.2410 1.00000
6 -16.8831 1.00000
7 -16.6386 1.00000
8 -14.5014 1.00000
9 -12.7917 1.00000
10 -11.8488 1.00000
11 -11.5832 1.00000
12 -10.9181 1.00000
13 -10.8451 1.00000
14 -10.5807 1.00000
15 -10.5719 1.00000
16 -10.5466 1.00000
17 -10.5095 1.00000
18 -10.2131 1.00000
19 -9.2788 1.00000
20 -8.3841 1.00000
21 -8.0233 1.00000
22 -7.6280 1.00000
23 -7.3043 1.00000
24 -6.9873 1.00000
25 -6.8188 1.00000
26 -6.6786 1.00000
27 -6.2999 1.00007
28 -5.8241 0.94616
29 -1.8780 -0.00000
30 -0.6188 -0.00000
31 -0.4713 -0.00000
32 -0.1719 0.00000
33 -0.1016 0.00000
34 0.0869 0.00000
35 0.1275 0.00000
36 0.2002 0.00000
37 0.2412 0.00000
38 0.2597 0.00000
39 0.2754 0.00000
40 0.3209 0.00000
41 0.3588 0.00000
42 0.4033 0.00000
43 0.4612 0.00000
44 0.4896 0.00000
45 0.5168 0.00000
46 0.5231 0.00000
47 0.5443 0.00000
48 0.5902 0.00000
49 0.6132 0.00000
50 0.6351 0.00000
51 0.6912 0.00000
52 0.7106 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2932 1.00000
2 -24.7999 1.00000
3 -22.2021 1.00000
4 -19.1705 1.00000
5 -16.8672 1.00000
6 -16.6337 1.00000
7 -16.3073 1.00000
8 -14.3792 1.00000
9 -12.7413 1.00000
10 -11.7985 1.00000
11 -11.5257 1.00000
12 -10.8934 1.00000
13 -10.8260 1.00000
14 -10.5598 1.00000
15 -10.5038 1.00000
16 -10.3378 1.00000
17 -10.3126 1.00000
18 -10.1343 1.00000
19 -8.9124 1.00000
20 -7.9853 1.00000
21 -7.7150 1.00000
22 -7.3247 1.00000
23 -7.1446 1.00000
24 -6.7231 1.00000
25 -6.6600 1.00000
26 -6.1502 1.00277
27 -5.5576 0.05100
28 -3.2215 -0.00000
29 -1.6384 -0.00000
30 -0.4898 -0.00000
31 -0.3389 0.00000
32 -0.1376 0.00000
33 -0.0641 0.00000
34 0.1408 0.00000
35 0.1949 0.00000
36 0.2568 0.00000
37 0.3215 0.00000
38 0.3386 0.00000
39 0.3716 0.00000
40 0.3948 0.00000
41 0.4240 0.00000
42 0.5015 0.00000
43 0.5227 0.00000
44 0.5647 0.00000
45 0.5840 0.00000
46 0.5964 0.00000
47 0.6199 0.00000
48 0.6719 0.00000
49 0.7057 0.00000
50 0.7142 0.00000
51 0.7719 0.00000
52 0.7868 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 -0.001 -0.000 -0.013 -0.002 0.000 -0.024
27.395 38.236 -0.001 -0.000 -0.018 -0.003 0.000 -0.033
-0.001 -0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 -0.000 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.002 -0.003 8.124 0.001 0.000 15.165 0.001 0.000
0.000 0.000 0.001 8.126 0.002 0.001 15.169 0.003
-0.024 -0.033 0.000 0.002 8.124 0.000 0.003 15.165
pseudopotential strength for first ion, spin component: 2
19.634 27.400 -0.002 0.001 -0.011 -0.003 0.003 -0.021
27.400 38.243 -0.002 0.002 -0.016 -0.004 0.004 -0.030
-0.002 -0.002 4.356 0.001 -0.000 8.126 0.002 -0.000
0.001 0.002 0.001 4.356 0.001 0.002 8.127 0.002
-0.011 -0.016 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.003 -0.004 8.126 0.002 -0.000 15.170 0.003 -0.000
0.003 0.004 0.002 8.127 0.002 0.003 15.171 0.004
-0.021 -0.030 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.910 -6.182 -0.293 0.867 0.052 0.138 -0.391 -0.023
-6.182 3.404 0.219 -0.608 0.060 -0.097 0.261 -0.011
-0.293 0.219 5.502 0.547 -0.180 -1.753 -0.265 0.081
0.867 -0.608 0.547 4.829 0.515 -0.264 -1.470 -0.228
0.052 0.060 -0.180 0.515 6.238 0.081 -0.229 -2.031
0.138 -0.097 -1.753 -0.264 0.081 0.584 0.112 -0.036
-0.391 0.261 -0.265 -1.470 -0.229 0.112 0.470 0.099
-0.023 -0.011 0.081 -0.228 -2.031 -0.036 0.099 0.691
total augmentation occupancy for first ion, spin component: 2
0.026 -0.021 0.010 -0.015 0.027 -0.003 0.004 -0.014
-0.021 0.012 -0.003 -0.001 -0.031 0.001 -0.001 0.012
0.010 -0.003 -0.004 -0.010 -0.002 -0.002 0.004 -0.001
-0.015 -0.001 -0.010 0.022 0.008 0.004 -0.011 -0.003
0.027 -0.031 -0.002 0.008 0.008 -0.000 -0.003 -0.015
-0.003 0.001 -0.002 0.004 -0.000 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.011 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.003 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 924.41048 1877.23564 874.19268 101.85667 -230.04148 -149.00851
Hartree 1591.60018 2410.49249 1592.34117 92.68332 -190.58052 -133.80496
E(xc) -214.90619 -214.18839 -214.27028 -0.09359 0.11579 -0.01628
Local -3090.41993 -4849.89395 -3028.99878 -196.33957 412.70648 283.59422
n-local -86.41294 -89.00728 -91.13842 -0.06073 -4.35728 0.55339
augment 14.38529 14.30510 14.40376 -0.11353 1.46317 0.07229
Kinetic 857.26314 847.15472 849.20236 2.17116 10.38722 -1.73110
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1358222 -2.9575163 -3.3233698 0.1037201 -0.3066051 -0.3409521
in kB -0.4186786 -0.3948721 -0.4437190 0.0138482 -0.0409363 -0.0455221
external PRESSURE = -0.4190899 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.396E+02 0.560E+01 0.220E+02 0.442E+02 -.542E+01 -.214E+02 -.476E+01 -.142E+00 -.530E+00 0.582E-04 0.132E-04 -.474E-04
-.589E+02 0.340E+02 0.130E+03 0.566E+02 -.365E+02 -.129E+03 0.230E+01 0.221E+01 -.143E+01 0.460E-04 -.699E-04 0.223E-05
-.107E+03 -.165E+03 0.645E+02 0.107E+03 0.166E+03 -.643E+02 -.456E+00 -.661E+00 -.418E+00 0.270E-04 -.118E-03 0.301E-04
0.760E+02 0.195E+03 -.824E+02 -.777E+02 -.200E+03 0.863E+02 0.152E+01 0.525E+01 -.384E+01 0.170E-04 -.784E-04 0.446E-04
0.170E+02 0.981E+00 0.989E+00 -.170E+02 -.981E+00 -.947E+00 0.142E-01 0.902E-01 0.311E-01 0.648E-04 0.940E-04 -.891E-05
0.182E+03 -.129E+03 0.290E+02 -.188E+03 0.132E+03 -.314E+02 0.525E+01 -.302E+01 0.247E+01 0.300E-04 -.484E-04 -.349E-04
-.228E+02 0.309E+02 0.735E+02 0.237E+02 -.340E+02 -.782E+02 -.886E+00 0.302E+01 0.469E+01 0.126E-04 -.140E-04 0.116E-04
-.353E+02 -.444E+02 0.552E+02 0.374E+02 0.469E+02 -.595E+02 -.213E+01 -.260E+01 0.448E+01 0.663E-06 -.450E-04 0.240E-04
-.202E+02 -.607E+02 -.368E+02 0.198E+02 0.637E+02 0.416E+02 0.292E+00 -.305E+01 -.489E+01 0.686E-05 -.497E-04 -.109E-04
-.370E+02 0.735E+02 -.126E+02 0.412E+02 -.774E+02 0.130E+02 -.413E+01 0.384E+01 -.362E+00 0.146E-04 -.170E-04 -.339E-05
0.267E+02 0.120E+02 -.734E+02 -.277E+02 -.102E+02 0.784E+02 0.103E+01 -.193E+01 -.508E+01 0.750E-05 -.149E-04 -.139E-04
0.637E+02 0.530E+02 0.137E+02 -.683E+02 -.555E+02 -.155E+02 0.469E+01 0.246E+01 0.187E+01 -.240E-05 -.152E-04 -.352E-05
-.345E+02 0.305E+02 -.172E+01 0.392E+02 -.341E+02 0.196E+01 -.464E+01 0.353E+01 -.246E+00 0.367E-04 0.671E-05 -.271E-05
0.244E+02 -.107E+02 0.444E+02 -.269E+02 0.119E+02 -.495E+02 0.245E+01 -.125E+01 0.512E+01 0.779E-05 0.279E-04 -.269E-04
0.217E+02 -.203E+02 -.417E+02 -.238E+02 0.226E+02 0.465E+02 0.209E+01 -.235E+01 -.484E+01 0.101E-04 0.323E-04 0.171E-04
0.794E+02 0.174E+02 0.270E+01 -.837E+02 -.207E+02 -.281E+01 0.442E+01 0.331E+01 0.148E+00 -.450E-05 -.847E-05 -.106E-04
0.364E+02 -.688E+02 -.358E+02 -.377E+02 0.733E+02 0.389E+02 0.119E+01 -.450E+01 -.317E+01 0.348E-05 -.389E-04 -.182E-04
0.200E+02 -.430E+02 0.632E+02 -.189E+02 0.447E+02 -.682E+02 -.952E+00 -.177E+01 0.513E+01 0.569E-05 -.341E-04 0.189E-04
0.753E+02 0.125E+03 0.196E+03 -.824E+02 -.123E+03 -.231E+03 0.718E+01 -.158E+01 0.347E+02 0.979E-04 -.288E-04 -.711E-04
-.269E+03 0.755E+02 -.182E+03 0.298E+03 -.818E+02 0.200E+03 -.292E+02 0.627E+01 -.175E+02 0.317E-04 -.102E-03 -.204E-04
0.282E+02 -.113E+03 -.214E+03 -.160E+02 0.118E+03 0.245E+03 -.122E+02 -.573E+01 -.318E+02 -.423E-04 -.102E-03 -.114E-03
-----------------------------------------------------------------------------------------------
0.270E+02 -.136E+01 0.155E+02 -.284E-13 0.711E-13 0.568E-13 -.270E+02 0.139E+01 -.155E+02 0.429E-03 -.611E-03 -.238E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06685 10.03171 10.59877 -0.146344 0.033437 -0.025580
6.91829 10.83586 9.14578 -0.013796 -0.289590 -0.139070
7.34418 12.10271 9.22122 0.210766 0.409353 -0.172068
4.81568 7.69744 10.97861 -0.146483 0.007452 0.080021
24.49043 9.99718 9.66886 -0.062094 0.089468 0.073564
3.97233 11.78168 10.74367 -0.080630 -0.011780 0.090009
7.09113 10.25628 8.23171 -0.000490 -0.037985 0.013036
7.76412 12.61643 8.34328 -0.028519 -0.037494 0.143615
7.28494 12.68722 10.14556 -0.039549 -0.038787 -0.047256
5.61870 6.94847 11.04781 -0.002568 -0.044077 0.003342
4.61643 8.09758 11.99087 -0.006118 -0.076481 -0.057690
3.89529 7.21752 10.60810 0.089483 0.021502 -0.010040
25.35443 9.34059 9.71442 0.033489 -0.038328 -0.002101
24.03248 10.23160 8.71068 -0.002005 -0.011491 -0.004108
24.09512 10.44075 10.58292 0.026230 -0.043956 -0.070328
3.09010 11.11424 10.71566 0.119433 0.037935 0.038989
3.73667 12.66222 11.36140 -0.070688 -0.037140 -0.044636
4.17700 12.12760 9.71234 0.080564 -0.066773 0.087071
5.18445 8.73669 10.06469 0.056402 0.144999 0.023874
7.37972 9.69225 11.48754 0.079431 -0.032565 0.053802
5.09945 11.14311 11.34708 -0.096514 0.022300 -0.034446
-----------------------------------------------------------------------------------
total drift: 0.017232 0.020684 -0.002377
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4650163931 eV
energy without entropy= -112.4624113346 energy(sigma->0) = -112.46414804
d Force = 0.2885853E-02[-0.868E-04, 0.586E-02] d Energy = 0.2907742E-02-0.219E-04
d Force = 0.7719056E+00[ 0.866E+00, 0.678E+00] d Ewald = 0.7718887E+00 0.169E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1101290E-02 (-0.1089036E-01)
number of electron 54.0000066 magnetization 1.8925486
augmentation part 2.3989583 magnetization 0.2143677
free energy = -0.112466111201E+03 energy without entropy= -0.112462786061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7127681E-04 (-0.2494780E-03)
number of electron 54.0000066 magnetization 1.8926537
augmentation part 2.3986311 magnetization 0.2074620
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6071
0.6071
free energy = -0.112466182477E+03 energy without entropy= -0.112464023904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7493556E-04 (-0.1135681E-04)
number of electron 54.0000066 magnetization 1.8926599
augmentation part 2.3988930 magnetization 0.2093593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8742
1.0796 0.6688
free energy = -0.112466257413E+03 energy without entropy= -0.112463738580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2370224E-04 (-0.4864876E-05)
number of electron 54.0000066 magnetization 1.8923720
augmentation part 2.3991484 magnetization 0.2145199
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
1.0944 0.7092 0.7092
free energy = -0.112466281115E+03 energy without entropy= -0.112462934691E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.6715919E-05 (-0.4291718E-05)
number of electron 54.0000066 magnetization 1.8923720
augmentation part 2.3991484 magnetization 0.2145199
free energy = -0.112466274399E+03 energy without entropy= -0.112464632724E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6597 2 -59.0437 3 -59.3610 4 -59.5756 5 -59.0387
6 -59.6008 7 -42.4096 8 -42.4584 9 -42.3913 10 -41.7723
11 -41.8744 12 -41.8462 13 -42.5106 14 -42.4967 15 -42.4737
16 -41.8070 17 -41.8547 18 -41.8755 19 -80.3540 20 -79.7361
21 -80.3233
E-fermi : -5.6944 XC(G=0): -0.2682 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3250 1.00000
2 -24.8155 1.00000
3 -23.1904 1.00000
4 -19.3186 1.00000
5 -17.2450 1.00000
6 -16.8833 1.00000
7 -16.6386 1.00000
8 -14.5007 1.00000
9 -12.7903 1.00000
10 -11.8474 1.00000
11 -11.5810 1.00000
12 -10.9168 1.00000
13 -10.8452 1.00000
14 -10.5813 1.00000
15 -10.5752 1.00000
16 -10.5513 1.00000
17 -10.5092 1.00000
18 -10.2093 1.00000
19 -9.2760 1.00000
20 -8.3841 1.00000
21 -8.0178 1.00000
22 -7.6247 1.00000
23 -7.3026 1.00000
24 -6.9861 1.00000
25 -6.8154 1.00000
26 -6.6768 1.00000
27 -6.3002 1.00008
28 -5.8286 0.94927
29 -1.8767 -0.00000
30 -0.6245 -0.00000
31 -0.4764 -0.00000
32 -0.1781 0.00000
33 -0.1076 0.00000
34 0.0888 0.00000
35 0.1278 0.00000
36 0.2027 0.00000
37 0.2484 0.00000
38 0.2691 0.00000
39 0.2817 0.00000
40 0.3284 0.00000
41 0.3581 0.00000
42 0.4060 0.00000
43 0.4612 0.00000
44 0.4902 0.00000
45 0.5186 0.00000
46 0.5288 0.00000
47 0.5513 0.00000
48 0.5947 0.00000
49 0.6199 0.00000
50 0.6432 0.00000
51 0.6941 0.00000
52 0.7266 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2927 1.00000
2 -24.7997 1.00000
3 -22.1982 1.00000
4 -19.1638 1.00000
5 -16.8673 1.00000
6 -16.6337 1.00000
7 -16.3126 1.00000
8 -14.3793 1.00000
9 -12.7402 1.00000
10 -11.7977 1.00000
11 -11.5235 1.00000
12 -10.8922 1.00000
13 -10.8260 1.00000
14 -10.5605 1.00000
15 -10.5033 1.00000
16 -10.3414 1.00000
17 -10.3175 1.00000
18 -10.1307 1.00000
19 -8.9109 1.00000
20 -7.9840 1.00000
21 -7.7139 1.00000
22 -7.3196 1.00000
23 -7.1428 1.00000
24 -6.7204 1.00000
25 -6.6570 1.00000
26 -6.1494 1.00298
27 -5.5586 0.04767
28 -3.2282 -0.00000
29 -1.6374 -0.00000
30 -0.4773 -0.00000
31 -0.3147 0.00000
32 -0.1317 0.00000
33 -0.0506 0.00000
34 0.1384 0.00000
35 0.1892 0.00000
36 0.2465 0.00000
37 0.3171 0.00000
38 0.3619 0.00000
39 0.3688 0.00000
40 0.4031 0.00000
41 0.4287 0.00000
42 0.4987 0.00000
43 0.5189 0.00000
44 0.5692 0.00000
45 0.5778 0.00000
46 0.5962 0.00000
47 0.6036 0.00000
48 0.6630 0.00000
49 0.6843 0.00000
50 0.6895 0.00000
51 0.7633 0.00000
52 0.7834 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 -0.001 -0.000 -0.013 -0.002 0.000 -0.024
27.395 38.236 -0.001 0.000 -0.018 -0.003 0.000 -0.033
-0.001 -0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 0.000 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.002 -0.003 8.124 0.001 0.000 15.165 0.001 0.000
0.000 0.000 0.001 8.126 0.002 0.001 15.169 0.003
-0.024 -0.033 0.000 0.002 8.124 0.000 0.003 15.165
pseudopotential strength for first ion, spin component: 2
19.633 27.399 -0.002 0.001 -0.011 -0.003 0.003 -0.021
27.399 38.242 -0.002 0.002 -0.016 -0.004 0.004 -0.030
-0.002 -0.002 4.356 0.001 -0.000 8.126 0.002 -0.000
0.001 0.002 0.001 4.356 0.001 0.002 8.127 0.002
-0.011 -0.016 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.003 -0.004 8.126 0.002 -0.000 15.169 0.003 -0.000
0.003 0.004 0.002 8.127 0.002 0.003 15.171 0.004
-0.021 -0.030 -0.000 0.002 8.128 -0.000 0.004 15.173
total augmentation occupancy for first ion, spin component: 1
11.908 -6.181 -0.297 0.864 0.048 0.139 -0.389 -0.022
-6.181 3.403 0.221 -0.607 0.062 -0.098 0.261 -0.012
-0.297 0.221 5.505 0.546 -0.180 -1.754 -0.264 0.081
0.864 -0.607 0.546 4.827 0.516 -0.263 -1.469 -0.228
0.048 0.062 -0.180 0.516 6.233 0.081 -0.230 -2.029
0.139 -0.098 -1.754 -0.263 0.081 0.584 0.112 -0.036
-0.389 0.261 -0.264 -1.469 -0.230 0.112 0.469 0.099
-0.022 -0.012 0.081 -0.228 -2.029 -0.036 0.099 0.691
total augmentation occupancy for first ion, spin component: 2
0.026 -0.020 0.010 -0.014 0.026 -0.003 0.004 -0.014
-0.020 0.012 -0.003 -0.001 -0.030 0.001 -0.001 0.012
0.010 -0.003 -0.005 -0.010 -0.002 -0.002 0.004 -0.001
-0.014 -0.001 -0.010 0.021 0.008 0.004 -0.010 -0.003
0.026 -0.030 -0.002 0.008 0.008 -0.000 -0.003 -0.014
-0.003 0.001 -0.002 0.004 -0.000 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.014 0.012 -0.001 -0.003 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 924.68172 1876.97309 873.77700 102.02249 -229.83556 -149.05300
Hartree 1591.54977 2409.99025 1591.90301 92.80382 -190.43053 -133.82464
E(xc) -214.90365 -214.18863 -214.27075 -0.09391 0.11687 -0.01732
Local -3090.58846 -4849.16769 -3028.21582 -196.59776 412.33754 283.65103
n-local -86.42082 -88.99501 -91.14827 -0.05678 -4.37548 0.55847
augment 14.37602 14.29489 14.40475 -0.11918 1.46662 0.07401
Kinetic 857.19550 847.10998 849.25022 2.13940 10.40746 -1.71216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1657826 -3.0389777 -3.3557166 0.0980836 -0.3130820 -0.3236033
in kB -0.4226788 -0.4057484 -0.4480378 0.0130956 -0.0418011 -0.0432058
external PRESSURE = -0.4254883 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.398E+02 0.556E+01 0.218E+02 0.443E+02 -.538E+01 -.213E+02 -.474E+01 -.132E+00 -.525E+00 0.384E-01 -.638E-02 0.193E-01
-.588E+02 0.339E+02 0.130E+03 0.564E+02 -.363E+02 -.129E+03 0.232E+01 0.221E+01 -.143E+01 0.789E-02 -.646E-02 0.260E-01
-.107E+03 -.165E+03 0.646E+02 0.108E+03 0.166E+03 -.644E+02 -.467E+00 -.671E+00 -.420E+00 -.226E-02 -.207E-01 0.125E-01
0.761E+02 0.195E+03 -.822E+02 -.778E+02 -.200E+03 0.861E+02 0.153E+01 0.526E+01 -.383E+01 0.165E-01 0.102E-01 0.567E-02
0.170E+02 0.111E+01 0.975E+00 -.171E+02 -.112E+01 -.933E+00 0.253E-01 0.994E-01 0.265E-01 0.235E-02 0.183E-02 -.277E-03
0.182E+03 -.129E+03 0.290E+02 -.188E+03 0.132E+03 -.314E+02 0.526E+01 -.301E+01 0.247E+01 0.141E-01 -.473E-02 0.117E-03
-.229E+02 0.310E+02 0.735E+02 0.238E+02 -.341E+02 -.782E+02 -.891E+00 0.302E+01 0.469E+01 0.253E-03 0.783E-03 0.564E-02
-.354E+02 -.443E+02 0.552E+02 0.375E+02 0.468E+02 -.596E+02 -.215E+01 -.260E+01 0.449E+01 -.185E-02 -.283E-02 0.367E-02
-.200E+02 -.608E+02 -.367E+02 0.197E+02 0.638E+02 0.415E+02 0.306E+00 -.306E+01 -.489E+01 0.677E-03 -.629E-02 0.409E-03
-.371E+02 0.735E+02 -.126E+02 0.412E+02 -.774E+02 0.129E+02 -.414E+01 0.384E+01 -.358E+00 0.261E-02 0.364E-02 0.106E-02
0.267E+02 0.121E+02 -.733E+02 -.277E+02 -.102E+02 0.784E+02 0.103E+01 -.192E+01 -.509E+01 0.516E-02 0.283E-02 -.811E-03
0.636E+02 0.530E+02 0.138E+02 -.682E+02 -.555E+02 -.157E+02 0.469E+01 0.246E+01 0.189E+01 0.250E-02 0.118E-02 0.113E-02
-.346E+02 0.305E+02 -.171E+01 0.392E+02 -.340E+02 0.195E+01 -.464E+01 0.352E+01 -.245E+00 0.155E-01 -.111E-01 0.775E-03
0.244E+02 -.107E+02 0.444E+02 -.268E+02 0.120E+02 -.495E+02 0.244E+01 -.126E+01 0.512E+01 -.760E-02 0.435E-02 -.167E-01
0.217E+02 -.203E+02 -.417E+02 -.237E+02 0.226E+02 0.465E+02 0.209E+01 -.236E+01 -.484E+01 -.649E-02 0.797E-02 0.158E-01
0.794E+02 0.176E+02 0.266E+01 -.837E+02 -.208E+02 -.276E+01 0.442E+01 0.332E+01 0.144E+00 0.234E-02 0.122E-04 -.248E-03
0.366E+02 -.688E+02 -.358E+02 -.378E+02 0.732E+02 0.390E+02 0.120E+01 -.450E+01 -.317E+01 0.281E-02 -.121E-02 -.546E-03
0.200E+02 -.430E+02 0.632E+02 -.190E+02 0.447E+02 -.683E+02 -.950E+00 -.176E+01 0.513E+01 0.288E-02 -.136E-02 0.927E-03
0.753E+02 0.125E+03 0.196E+03 -.824E+02 -.123E+03 -.230E+03 0.717E+01 -.162E+01 0.347E+02 0.333E-01 0.494E-02 0.640E-02
-.269E+03 0.755E+02 -.182E+03 0.298E+03 -.819E+02 0.200E+03 -.292E+02 0.630E+01 -.175E+02 -.105E-01 0.192E-02 -.109E-01
0.277E+02 -.113E+03 -.214E+03 -.155E+02 0.119E+03 0.245E+03 -.123E+02 -.581E+01 -.318E+02 0.231E-01 -.353E-01 -.490E-02
-----------------------------------------------------------------------------------------------
0.269E+02 -.125E+01 0.154E+02 -.142E-12 -.142E-13 -.568E-13 -.270E+02 0.133E+01 -.155E+02 0.142E+00 -.567E-01 0.650E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06722 10.03257 10.59983 -0.155724 0.041980 -0.036145
6.91761 10.83625 9.14557 -0.000995 -0.260971 -0.123537
7.34492 12.10340 9.21998 0.191028 0.366356 -0.174910
4.81481 7.69728 10.97842 -0.133966 0.008186 0.073974
24.48976 9.99643 9.66901 -0.054507 0.088954 0.068121
3.97248 11.78147 10.74427 -0.078555 -0.011953 0.092061
7.09122 10.25584 8.23256 0.002971 -0.044256 0.004769
7.76687 12.61517 8.34240 -0.026004 -0.030649 0.131941
7.28335 12.68913 10.14281 -0.035471 -0.031141 -0.032460
5.61856 6.94888 11.04678 -0.006201 -0.044836 0.005371
4.61483 8.09574 11.99108 -0.008118 -0.075835 -0.055970
3.89534 7.21746 10.60590 0.085988 0.020395 -0.009000
25.35475 9.34071 9.71438 0.018618 -0.028510 -0.002382
24.03261 10.23184 8.71052 0.003306 -0.015569 0.009248
24.09524 10.44100 10.58295 0.029154 -0.049236 -0.078690
3.09195 11.11228 10.71696 0.110791 0.033141 0.036327
3.73493 12.66136 11.36195 -0.070115 -0.031944 -0.043848
4.17642 12.12719 9.71285 0.079592 -0.063950 0.084101
5.18417 8.73800 10.06640 0.050016 0.143673 0.024827
7.37992 9.69177 11.48879 0.087917 -0.031255 0.054799
5.10085 11.14537 11.34757 -0.089725 0.017418 -0.028597
-----------------------------------------------------------------------------------
total drift: 0.014219 0.022403 -0.002505
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4662743992 eV
energy without entropy= -112.4646327237 energy(sigma->0) = -112.46572717
d Force = 0.1299052E-02[ 0.124E-02, 0.135E-02] d Energy = 0.1258006E-02 0.410E-04
d Force = 0.4069890E+00[ 0.410E+00, 0.404E+00] d Ewald = 0.4069886E+00 0.419E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001258 1 .order -0.001299 -0.001355 -0.001243
(g-gl).g = 0.279E-01 g.g = 0.279E-01 gl.gl = 0.888E-02
g(Force) = 0.279E-01 g(Stress)= 0.000E+00 ortho =-0.967E-04
gamma = 3.14281
trial = 0.04911
opt step = 0.19644 (harmonic = 0.59776) maximal distance =0.01098678
next E = -112.473261 (d E = -0.00824)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1388725E-02 (-0.9777487E-01)
number of electron 54.0000063 magnetization 1.8913820
augmentation part 2.3991423 magnetization 0.2231825
free energy = -0.112467669840E+03 energy without entropy= -0.112462991519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8696522E-03 (-0.2239696E-02)
number of electron 54.0000063 magnetization 1.8915961
augmentation part 2.3986309 magnetization 0.2059189
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6535
0.6535
free energy = -0.112468539492E+03 energy without entropy= -0.112466820054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5738347E-03 (-0.9117375E-04)
number of electron 54.0000063 magnetization 1.8920492
augmentation part 2.3988765 magnetization 0.2060872
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0054
1.2337 0.7770
free energy = -0.112469113327E+03 energy without entropy= -0.112467240539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1235073E-03 (-0.6533806E-04)
number of electron 54.0000063 magnetization 1.8915842
augmentation part 2.4007461 magnetization 0.2383675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
1.2208 0.6288 0.2644
free energy = -0.112469236834E+03 energy without entropy= -0.112462402764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2928638E-04 (-0.2166326E-04)
number of electron 54.0000063 magnetization 1.8913460
augmentation part 2.3994607 magnetization 0.2193275
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9633
2.1826 0.7646 0.4531 0.4531
free energy = -0.112469207548E+03 energy without entropy= -0.112465220380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1107114E-03 (-0.7921954E-05)
number of electron 54.0000063 magnetization 1.8913393
augmentation part 2.3989007 magnetization 0.2103253
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
2.1684 0.7704 0.7704 0.4686 0.4686
free energy = -0.112469318259E+03 energy without entropy= -0.112466653560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1059564E-03 (-0.3374580E-05)
number of electron 54.0000063 magnetization 1.8912272
augmentation part 2.3992847 magnetization 0.2145927
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9231
2.1553 0.9232 0.9232 0.6876 0.4247 0.4247
free energy = -0.112469424216E+03 energy without entropy= -0.112466098127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2505217E-04 (-0.8435638E-06)
number of electron 54.0000063 magnetization 1.8911766
augmentation part 2.3990718 magnetization 0.2113204
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9733
2.1472 1.1784 1.1784 0.7829 0.6685 0.4288 0.4288
free energy = -0.112469449268E+03 energy without entropy= -0.112466630732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2549335E-04 (-0.3355533E-06)
number of electron 54.0000063 magnetization 1.8910576
augmentation part 2.3989727 magnetization 0.2103354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.2290 1.6751 1.6751 0.4308 0.4308 0.8008 0.8008 0.6507
free energy = -0.112469474761E+03 energy without entropy= -0.112466784285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3979688E-04 (-0.3908003E-06)
number of electron 54.0000063 magnetization 1.8909920
augmentation part 2.3990144 magnetization 0.2108291
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.3572 1.6693 1.6693 0.8239 0.8239 0.4309 0.4309 0.7293 0.6339
free energy = -0.112469514558E+03 energy without entropy= -0.112466739046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1643895E-04 (-0.1887921E-06)
number of electron 54.0000063 magnetization 1.8909496
augmentation part 2.3990470 magnetization 0.2110511
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
2.3879 1.6223 1.6223 0.9761 0.9761 0.4314 0.4314 0.8029 0.8029 0.6284
free energy = -0.112469530997E+03 energy without entropy= -0.112466721939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 12) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6952205E-05 (-0.1180060E-06)
number of electron 54.0000063 magnetization 1.8909496
augmentation part 2.3990470 magnetization 0.2110511
free energy = -0.112469537949E+03 energy without entropy= -0.112466830763E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6588 2 -59.0349 3 -59.3529 4 -59.5779 5 -59.0426
6 -59.5941 7 -42.4045 8 -42.4596 9 -42.3946 10 -41.7718
11 -41.8796 12 -41.8525 13 -42.5092 14 -42.4977 15 -42.4786
16 -41.8093 17 -41.8542 18 -41.8733 19 -80.3550 20 -79.7462
21 -80.3198
E-fermi : -5.7014 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 -25.3248 1.00000
2 -24.8162 1.00000
3 -23.1958 1.00000
4 -19.3002 1.00000
5 -17.2462 1.00000
6 -16.8851 1.00000
7 -16.6398 1.00000
8 -14.5006 1.00000
9 -12.7881 1.00000
10 -11.8447 1.00000
11 -11.5761 1.00000
12 -10.9149 1.00000
13 -10.8465 1.00000
14 -10.5841 1.00000
15 -10.5746 1.00000
16 -10.5548 1.00000
17 -10.5086 1.00000
18 -10.2009 1.00000
19 -9.2786 1.00000
20 -8.3970 1.00000
21 -8.0066 1.00000
22 -7.6190 1.00000
23 -7.3038 1.00000
24 -6.9889 1.00000
25 -6.8146 1.00000
26 -6.6746 1.00000
27 -6.3044 1.00009
28 -5.8333 0.94498
29 -1.8754 -0.00000
30 -0.6226 -0.00000
31 -0.4709 -0.00000
32 -0.1737 0.00000
33 -0.1013 0.00000
34 0.0958 0.00000
35 0.1312 0.00000
36 0.2064 0.00000
37 0.2522 0.00000
38 0.2727 0.00000
39 0.2845 0.00000
40 0.3263 0.00000
41 0.3586 0.00000
42 0.4127 0.00000
43 0.4656 0.00000
44 0.4948 0.00000
45 0.5283 0.00000
46 0.5385 0.00000
47 0.5550 0.00000
48 0.5965 0.00000
49 0.6180 0.00000
50 0.6432 0.00000
51 0.7011 0.00000
52 0.7324 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2922 1.00000
2 -24.8001 1.00000
3 -22.1995 1.00000
4 -19.1463 1.00000
5 -16.8691 1.00000
6 -16.6349 1.00000
7 -16.3131 1.00000
8 -14.3806 1.00000
9 -12.7384 1.00000
10 -11.7967 1.00000
11 -11.5186 1.00000
12 -10.8908 1.00000
13 -10.8272 1.00000
14 -10.5637 1.00000
15 -10.5026 1.00000
16 -10.3409 1.00000
17 -10.3211 1.00000
18 -10.1221 1.00000
19 -8.9126 1.00000
20 -7.9853 1.00000
21 -7.7129 1.00000
22 -7.3077 1.00000
23 -7.1433 1.00000
24 -6.7148 1.00000
25 -6.6530 1.00000
26 -6.1541 1.00312
27 -5.5678 0.05182
28 -3.2317 -0.00000
29 -1.6372 -0.00000
30 -0.4851 -0.00000
31 -0.3429 0.00000
32 -0.1349 0.00000
33 -0.0549 0.00000
34 0.1350 0.00000
35 0.1924 0.00000
36 0.2450 0.00000
37 0.3167 0.00000
38 0.3363 0.00000
39 0.3558 0.00000
40 0.3864 0.00000
41 0.4206 0.00000
42 0.4866 0.00000
43 0.5098 0.00000
44 0.5618 0.00000
45 0.5650 0.00000
46 0.5888 0.00000
47 0.6067 0.00000
48 0.6616 0.00000
49 0.6915 0.00000
50 0.7041 0.00000
51 0.7510 0.00000
52 0.7735 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.394 -0.001 0.000 -0.013 -0.002 0.000 -0.023
27.394 38.235 -0.002 0.000 -0.017 -0.003 0.001 -0.033
-0.001 -0.002 4.354 0.000 0.000 8.123 0.001 0.000
0.000 0.000 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.017 0.000 0.001 4.355 0.000 0.002 8.124
-0.002 -0.003 8.123 0.001 0.000 15.164 0.001 0.000
0.000 0.001 0.001 8.126 0.002 0.001 15.168 0.003
-0.023 -0.033 0.000 0.002 8.124 0.000 0.003 15.165
pseudopotential strength for first ion, spin component: 2
19.633 27.399 -0.002 0.002 -0.011 -0.003 0.003 -0.021
27.399 38.241 -0.002 0.002 -0.016 -0.004 0.004 -0.030
-0.002 -0.002 4.356 0.001 -0.000 8.126 0.002 -0.000
0.002 0.002 0.001 4.356 0.001 0.002 8.127 0.002
-0.011 -0.016 -0.000 0.001 4.357 -0.000 0.002 8.128
-0.003 -0.004 8.126 0.002 -0.000 15.169 0.003 -0.000
0.003 0.004 0.002 8.127 0.002 0.003 15.171 0.004
-0.021 -0.030 -0.000 0.002 8.128 -0.000 0.004 15.172
total augmentation occupancy for first ion, spin component: 1
11.895 -6.173 -0.304 0.859 0.033 0.142 -0.387 -0.016
-6.173 3.399 0.226 -0.604 0.071 -0.100 0.259 -0.015
-0.304 0.226 5.512 0.542 -0.182 -1.757 -0.263 0.081
0.859 -0.604 0.542 4.820 0.518 -0.262 -1.466 -0.230
0.033 0.071 -0.182 0.518 6.217 0.082 -0.231 -2.023
0.142 -0.100 -1.757 -0.262 0.082 0.586 0.111 -0.036
-0.387 0.259 -0.263 -1.466 -0.231 0.111 0.468 0.099
-0.016 -0.015 0.081 -0.230 -2.023 -0.036 0.099 0.689
total augmentation occupancy for first ion, spin component: 2
0.025 -0.020 0.009 -0.014 0.026 -0.003 0.004 -0.014
-0.020 0.012 -0.003 -0.001 -0.030 0.001 -0.001 0.011
0.009 -0.003 -0.005 -0.010 -0.001 -0.002 0.004 -0.001
-0.014 -0.001 -0.010 0.021 0.008 0.004 -0.010 -0.003
0.026 -0.030 -0.001 0.008 0.008 -0.000 -0.003 -0.014
-0.003 0.001 -0.002 0.004 -0.000 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.014 0.011 -0.001 -0.003 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 925.48321 1876.17985 872.51327 102.52394 -229.20818 -149.18638
Hartree 1591.59197 2409.60578 1591.69488 93.15270 -190.28527 -133.71171
E(xc) -214.89863 -214.19109 -214.27536 -0.09458 0.12058 -0.01972
Local -3091.19667 -4847.93169 -3026.94494 -197.33448 411.70742 283.61903
n-local -86.45826 -88.98012 -91.22585 -0.02922 -4.39087 0.57871
augment 14.37372 14.29790 14.43767 -0.12802 1.46372 0.07280
Kinetic 857.01949 847.00520 849.59660 1.99828 10.34828 -1.69612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1410325 -3.0700227 -3.2595826 0.0886244 -0.2443235 -0.3433793
in kB -0.4193743 -0.4098934 -0.4352024 0.0118327 -0.0326208 -0.0458462
external PRESSURE = -0.4214900 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.402E+02 0.541E+01 0.214E+02 0.448E+02 -.524E+01 -.210E+02 -.467E+01 -.989E-01 -.493E+00 -.140E-02 -.177E-02 -.391E-03
-.582E+02 0.336E+02 0.130E+03 0.559E+02 -.359E+02 -.129E+03 0.238E+01 0.222E+01 -.143E+01 -.166E-03 -.118E-02 -.477E-03
-.107E+03 -.164E+03 0.649E+02 0.108E+03 0.165E+03 -.646E+02 -.501E+00 -.713E+00 -.425E+00 0.543E-03 -.244E-05 -.320E-03
0.764E+02 0.195E+03 -.817E+02 -.780E+02 -.201E+03 0.856E+02 0.156E+01 0.528E+01 -.382E+01 -.483E-03 -.406E-03 -.756E-03
0.173E+02 0.152E+01 0.932E+00 -.174E+02 -.155E+01 -.894E+00 0.525E-01 0.120E+00 0.153E-01 0.379E-03 0.470E-03 -.538E-04
0.183E+03 -.129E+03 0.291E+02 -.188E+03 0.132E+03 -.315E+02 0.527E+01 -.298E+01 0.248E+01 -.976E-03 -.966E-03 0.234E-03
-.230E+02 0.312E+02 0.734E+02 0.239E+02 -.343E+02 -.781E+02 -.904E+00 0.305E+01 0.469E+01 0.119E-04 -.386E-03 -.166E-03
-.358E+02 -.440E+02 0.552E+02 0.380E+02 0.465E+02 -.596E+02 -.219E+01 -.258E+01 0.450E+01 0.205E-03 0.171E-04 -.130E-03
-.197E+02 -.610E+02 -.365E+02 0.193E+02 0.641E+02 0.413E+02 0.349E+00 -.310E+01 -.489E+01 0.699E-04 0.208E-04 -.114E-05
-.371E+02 0.734E+02 -.124E+02 0.413E+02 -.773E+02 0.127E+02 -.415E+01 0.383E+01 -.342E+00 -.215E-03 -.426E-04 -.161E-03
0.268E+02 0.123E+02 -.733E+02 -.279E+02 -.104E+02 0.783E+02 0.104E+01 -.190E+01 -.510E+01 -.148E-03 -.187E-03 -.174E-03
0.635E+02 0.530E+02 0.142E+02 -.681E+02 -.555E+02 -.161E+02 0.468E+01 0.246E+01 0.192E+01 0.271E-04 -.391E-04 -.687E-04
-.346E+02 0.303E+02 -.168E+01 0.393E+02 -.339E+02 0.192E+01 -.465E+01 0.350E+01 -.241E+00 -.123E-03 0.274E-03 -.256E-04
0.243E+02 -.109E+02 0.444E+02 -.267E+02 0.121E+02 -.495E+02 0.243E+01 -.127E+01 0.512E+01 0.212E-03 0.519E-04 0.230E-03
0.216E+02 -.204E+02 -.417E+02 -.236E+02 0.227E+02 0.464E+02 0.208E+01 -.237E+01 -.484E+01 0.196E-03 -.747E-06 -.248E-03
0.794E+02 0.179E+02 0.252E+01 -.837E+02 -.212E+02 -.263E+01 0.440E+01 0.336E+01 0.133E+00 -.237E-03 -.304E-03 0.769E-04
0.369E+02 -.686E+02 -.358E+02 -.382E+02 0.731E+02 0.390E+02 0.123E+01 -.450E+01 -.318E+01 -.249E-03 -.107E-03 0.105E-03
0.202E+02 -.429E+02 0.633E+02 -.192E+02 0.446E+02 -.683E+02 -.941E+00 -.176E+01 0.514E+01 -.176E-03 -.180E-03 0.887E-06
0.754E+02 0.124E+03 0.195E+03 -.826E+02 -.122E+03 -.229E+03 0.716E+01 -.174E+01 0.346E+02 -.118E-02 -.255E-02 0.570E-04
-.268E+03 0.758E+02 -.182E+03 0.298E+03 -.822E+02 0.199E+03 -.292E+02 0.640E+01 -.175E+02 -.515E-03 -.187E-02 0.146E-03
0.264E+02 -.114E+03 -.214E+03 -.140E+02 0.120E+03 0.245E+03 -.125E+02 -.607E+01 -.317E+02 -.920E-03 -.157E-02 0.288E-03
-----------------------------------------------------------------------------------------------
0.270E+02 -.110E+01 0.155E+02 -.355E-13 -.568E-13 0.142E-12 -.270E+02 0.113E+01 -.155E+02 -.514E-02 -.107E-01 -.183E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06834 10.03514 10.60300 -0.125898 0.071785 -0.044146
6.91555 10.83742 9.14496 0.035128 -0.168815 -0.077624
7.34714 12.10546 9.21624 0.129522 0.225462 -0.186452
4.81223 7.69681 10.97782 -0.094323 0.011414 0.060257
24.48775 9.99417 9.66947 -0.033260 0.087107 0.053325
3.97294 11.78084 10.74608 -0.070278 -0.009473 0.096748
7.09149 10.25450 8.23510 0.011633 -0.058449 -0.018741
7.77511 12.61138 8.33976 -0.017849 -0.013184 0.101839
7.27858 12.69488 10.13455 -0.025539 -0.009971 0.007635
5.61813 6.95011 11.04367 -0.017706 -0.046128 0.011699
4.61006 8.09020 11.99171 -0.014044 -0.074550 -0.052131
3.89550 7.21726 10.59928 0.076131 0.017710 -0.005025
25.35568 9.34106 9.71425 0.003800 -0.022168 -0.001469
24.03298 10.23257 8.71003 0.002750 -0.019653 0.015954
24.09560 10.44175 10.58304 0.023705 -0.049640 -0.071807
3.09749 11.10639 10.72086 0.085483 0.018860 0.028816
3.72969 12.65880 11.36362 -0.068172 -0.017885 -0.042075
4.17467 12.12597 9.71441 0.076691 -0.055631 0.076234
5.18335 8.74193 10.07153 0.032528 0.136692 0.022061
7.38051 9.69032 11.49254 0.060817 -0.022133 0.040289
5.10503 11.15215 11.34905 -0.071119 -0.001348 -0.015388
-----------------------------------------------------------------------------------
total drift: 0.011827 0.023848 -0.005496
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4695379491 eV
energy without entropy= -112.4668307633 energy(sigma->0) = -112.46863555
d Force = 0.3247435E-02[ 0.276E-02, 0.373E-02] d Energy = 0.3263550E-02-0.161E-04
d Force = 0.1255482E+01[ 0.128E+01, 0.123E+01] d Ewald = 0.1255472E+01 0.989E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4012528E-02 (-0.3917760E+00)
number of electron 54.0000058 magnetization 1.8888421
augmentation part 2.3993562 magnetization 0.2361565
free energy = -0.112465518469E+03 energy without entropy= -0.112458906127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4104979E-02 (-0.9043423E-02)
number of electron 54.0000058 magnetization 1.8893964
augmentation part 2.3985166 magnetization 0.2003754
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
0.6395
free energy = -0.112469623448E+03 energy without entropy= -0.112469159385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2174548E-02 (-0.3690368E-03)
number of electron 54.0000058 magnetization 1.8900888
augmentation part 2.3991082 magnetization 0.2042642
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9594
1.1758 0.7431
free energy = -0.112471797997E+03 energy without entropy= -0.112470332392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3796308E-03 (-0.2347793E-03)
number of electron 54.0000058 magnetization 1.8890796
augmentation part 2.4020045 magnetization 0.2603375
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
1.1459 0.4536 0.4536
free energy = -0.112472177628E+03 energy without entropy= -0.112462291837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8384950E-04 (-0.8900374E-04)
number of electron 54.0000058 magnetization 1.8888986
augmentation part 2.3990761 magnetization 0.2166307
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
2.1739 0.7748 0.4437 0.4437
free energy = -0.112472093778E+03 energy without entropy= -0.112468678808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4240538E-03 (-0.2896543E-04)
number of electron 54.0000058 magnetization 1.8889361
augmentation part 2.3988386 magnetization 0.2104582
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
2.1376 0.7739 0.7739 0.4617 0.4617
free energy = -0.112472517832E+03 energy without entropy= -0.112469878665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2309700E-03 (-0.1693388E-04)
number of electron 54.0000058 magnetization 1.8887543
augmentation part 2.3997888 magnetization 0.2207054
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
2.1046 0.9068 0.9068 0.6930 0.4185 0.4185
free energy = -0.112472748802E+03 energy without entropy= -0.112468547419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4320920E-04 (-0.3791527E-05)
number of electron 54.0000058 magnetization 1.8886854
augmentation part 2.3992749 magnetization 0.2137373
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9703
2.1097 1.1949 1.1949 0.7942 0.6546 0.4219 0.4219
free energy = -0.112472792011E+03 energy without entropy= -0.112469662711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6006735E-04 (-0.1404733E-05)
number of electron 54.0000058 magnetization 1.8885350
augmentation part 2.3990940 magnetization 0.2118576
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
2.1893 1.7427 1.7427 0.7919 0.7919 0.4231 0.4231 0.6506
free energy = -0.112472852079E+03 energy without entropy= -0.112469973479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9565469E-04 (-0.2050091E-05)
number of electron 54.0000058 magnetization 1.8884018
augmentation part 2.3992369 magnetization 0.2134760
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0752
2.3197 1.7236 1.7236 0.8330 0.8330 0.4237 0.4237 0.7532 0.6433
free energy = -0.112472947733E+03 energy without entropy= -0.112469808613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5882090E-04 (-0.8593193E-06)
number of electron 54.0000058 magnetization 1.8883086
augmentation part 2.3992332 magnetization 0.2133571
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.3801 1.7000 1.7000 0.9875 0.9875 0.4239 0.4239 0.8052 0.8052 0.6254
free energy = -0.112473006554E+03 energy without entropy= -0.112469892036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2360138E-04 (-0.8095005E-06)
number of electron 54.0000058 magnetization 1.8882561
augmentation part 2.3991272 magnetization 0.2113893
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
2.4265 1.7164 1.7164 0.9655 0.9655 0.9375 0.9375 0.4239 0.4239 0.6658
0.6301
free energy = -0.112473030155E+03 energy without entropy= -0.112470207315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1316470E-04 (-0.1430057E-06)
number of electron 54.0000058 magnetization 1.8881717
augmentation part 2.3990760 magnetization 0.2106870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
2.4315 1.7170 1.7170 1.1758 1.1758 0.8693 0.8693 0.4238 0.4238 0.8638
0.6173 0.6798
free energy = -0.112473043320E+03 energy without entropy= -0.112470311698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2250035E-04 (-0.7231559E-07)
number of electron 54.0000058 magnetization 1.8880765
augmentation part 2.3990896 magnetization 0.2106748
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
2.4513 1.7054 1.7054 1.8037 0.9675 0.9675 0.9331 0.9331 0.4238 0.4238
0.8699 0.6610 0.6202
free energy = -0.112473065821E+03 energy without entropy= -0.112470315154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2340426E-04 (-0.4671141E-07)
number of electron 54.0000058 magnetization 1.8880078
augmentation part 2.3991003 magnetization 0.2107752
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
2.5220 1.7282 1.7282 1.9565 1.0226 1.0226 0.9749 0.8484 0.8484 0.4238
0.4238 0.7037 0.6154 0.6662
free energy = -0.112473089225E+03 energy without entropy= -0.112470309608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1293939E-04 (-0.2208058E-07)
number of electron 54.0000058 magnetization 1.8878836
augmentation part 2.3990982 magnetization 0.2106308
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
2.6039 1.7096 1.7096 2.0020 1.2325 1.2325 0.9975 0.9975 0.8764 0.8764
0.4238 0.4238 0.6713 0.6220 0.6501
free energy = -0.112473102164E+03 energy without entropy= -0.112470324781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1927352E-04 (-0.4380326E-07)
number of electron 54.0000058 magnetization 1.8877383
augmentation part 2.3991004 magnetization 0.2105002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
2.9898 2.4036 1.7175 1.7175 1.3117 1.3117 1.0804 1.0804 0.8617 0.8617
0.4238 0.4238 0.7202 0.7202 0.6267 0.6267
free energy = -0.112473121438E+03 energy without entropy= -0.112470341595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1647719E-04 (-0.4193829E-07)
number of electron 54.0000058 magnetization 1.8876720
augmentation part 2.3991037 magnetization 0.2104379
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
3.9854 2.5077 1.7390 1.7390 1.3994 1.3994 1.1174 1.1174 0.8697 0.8697
0.4238 0.4238 0.7752 0.7752 0.6669 0.6239 0.6239
free energy = -0.112473137915E+03 energy without entropy= -0.112470355643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5219606E-05 (-0.2058392E-07)
number of electron 54.0000058 magnetization 1.8876720
augmentation part 2.3991037 magnetization 0.2104379
free energy = -0.112473143134E+03 energy without entropy= -0.112470367508E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6551 2 -59.0145 3 -59.3349 4 -59.5837 5 -59.0614
6 -59.5803 7 -42.3927 8 -42.4623 9 -42.3981 10 -41.7702
11 -41.8895 12 -41.8662 13 -42.5091 14 -42.5024 15 -42.4912
16 -41.8131 17 -41.8526 18 -41.8679 19 -80.3605 20 -79.7546
21 -80.3104
E-fermi : -5.7156 XC(G=0): -0.2747 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3238 1.00000
2 -24.8165 1.00000
3 -23.1962 1.00000
4 -19.2608 1.00000
5 -17.2530 1.00000
6 -16.8885 1.00000
7 -16.6413 1.00000
8 -14.4982 1.00000
9 -12.7823 1.00000
10 -11.8390 1.00000
11 -11.5640 1.00000
12 -10.9111 1.00000
13 -10.8484 1.00000
14 -10.5886 1.00000
15 -10.5774 1.00000
16 -10.5658 1.00000
17 -10.5066 1.00000
18 -10.1816 1.00000
19 -9.2776 1.00000
20 -8.4163 1.00000
21 -7.9824 1.00000
22 -7.6056 1.00000
23 -7.3045 1.00000
24 -6.9899 1.00000
25 -6.8092 1.00000
26 -6.6666 1.00000
27 -6.3122 1.00010
28 -5.8468 0.94356
29 -1.8723 -0.00000
30 -0.6264 -0.00000
31 -0.4679 -0.00000
32 -0.1700 0.00000
33 -0.0924 0.00000
34 0.0938 0.00000
35 0.1327 0.00000
36 0.2024 0.00000
37 0.2453 0.00000
38 0.2615 0.00000
39 0.2772 0.00000
40 0.3247 0.00000
41 0.3616 0.00000
42 0.4057 0.00000
43 0.4622 0.00000
44 0.4957 0.00000
45 0.5242 0.00000
46 0.5326 0.00000
47 0.5538 0.00000
48 0.5971 0.00000
49 0.6152 0.00000
50 0.6405 0.00000
51 0.6944 0.00000
52 0.7177 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2904 1.00000
2 -24.7996 1.00000
3 -22.1955 1.00000
4 -19.1092 1.00000
5 -16.8725 1.00000
6 -16.6363 1.00000
7 -16.3208 1.00000
8 -14.3813 1.00000
9 -12.7337 1.00000
10 -11.7940 1.00000
11 -11.5068 1.00000
12 -10.8877 1.00000
13 -10.8288 1.00000
14 -10.5692 1.00000
15 -10.5001 1.00000
16 -10.3441 1.00000
17 -10.3324 1.00000
18 -10.1027 1.00000
19 -8.9132 1.00000
20 -7.9871 1.00000
21 -7.7091 1.00000
22 -7.2809 1.00000
23 -7.1420 1.00000
24 -6.7039 1.00000
25 -6.6410 1.00000
26 -6.1605 1.00362
27 -5.5825 0.05272
28 -3.2459 -0.00000
29 -1.6363 -0.00000
30 -0.4898 -0.00000
31 -0.3455 0.00000
32 -0.1391 0.00000
33 -0.0606 0.00000
34 0.1333 0.00000
35 0.1841 0.00000
36 0.2402 0.00000
37 0.3109 0.00000
38 0.3284 0.00000
39 0.3574 0.00000
40 0.3747 0.00000
41 0.4132 0.00000
42 0.4756 0.00000
43 0.5047 0.00000
44 0.5497 0.00000
45 0.5586 0.00000
46 0.5770 0.00000
47 0.5905 0.00000
48 0.6592 0.00000
49 0.6948 0.00000
50 0.7027 0.00000
51 0.7517 0.00000
52 0.7690 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.393 -0.001 0.000 -0.012 -0.002 0.001 -0.023
27.393 38.233 -0.002 0.001 -0.017 -0.003 0.001 -0.032
-0.001 -0.002 4.354 0.000 0.000 8.123 0.001 0.000
0.000 0.001 0.000 4.355 0.001 0.001 8.125 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.002 -0.003 8.123 0.001 0.000 15.163 0.002 0.000
0.001 0.001 0.001 8.125 0.002 0.002 15.167 0.003
-0.023 -0.032 0.000 0.002 8.123 0.000 0.003 15.164
pseudopotential strength for first ion, spin component: 2
19.632 27.398 -0.002 0.002 -0.011 -0.003 0.003 -0.021
27.398 38.240 -0.002 0.002 -0.016 -0.005 0.005 -0.029
-0.002 -0.002 4.356 0.001 0.000 8.126 0.002 0.000
0.002 0.002 0.001 4.356 0.001 0.002 8.126 0.002
-0.011 -0.016 0.000 0.001 4.357 0.000 0.002 8.127
-0.003 -0.005 8.126 0.002 0.000 15.168 0.003 0.000
0.003 0.005 0.002 8.126 0.002 0.003 15.170 0.004
-0.021 -0.029 0.000 0.002 8.127 0.000 0.004 15.172
total augmentation occupancy for first ion, spin component: 1
11.871 -6.159 -0.323 0.847 0.006 0.149 -0.382 -0.005
-6.159 3.390 0.238 -0.596 0.086 -0.104 0.256 -0.021
-0.323 0.238 5.528 0.535 -0.183 -1.764 -0.260 0.081
0.847 -0.596 0.535 4.806 0.524 -0.259 -1.461 -0.233
0.006 0.086 -0.183 0.524 6.186 0.081 -0.234 -2.012
0.149 -0.104 -1.764 -0.259 0.081 0.588 0.110 -0.036
-0.382 0.256 -0.260 -1.461 -0.234 0.110 0.466 0.100
-0.005 -0.021 0.081 -0.233 -2.012 -0.036 0.100 0.684
total augmentation occupancy for first ion, spin component: 2
0.022 -0.018 0.009 -0.013 0.025 -0.003 0.004 -0.013
-0.018 0.011 -0.002 -0.001 -0.029 0.001 -0.001 0.011
0.009 -0.002 -0.005 -0.009 -0.001 -0.001 0.004 -0.001
-0.013 -0.001 -0.009 0.019 0.008 0.004 -0.010 -0.003
0.025 -0.029 -0.001 0.008 0.006 -0.000 -0.003 -0.014
-0.003 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.013 0.011 -0.001 -0.003 -0.014 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 927.02979 1874.56829 869.91172 103.54398 -227.91143 -149.45147
Hartree 1591.51105 2408.20402 1590.65718 93.86838 -189.80838 -133.56633
E(xc) -214.88189 -214.18982 -214.27759 -0.09616 0.12770 -0.02508
Local -3092.22817 -4844.88480 -3023.73294 -198.85670 410.13057 283.65277
n-local -86.51177 -88.93550 -91.34297 0.01031 -4.43718 0.61284
augment 14.35526 14.28393 14.48811 -0.15117 1.46339 0.07266
Kinetic 856.61841 846.74497 850.16600 1.73250 10.29056 -1.64938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1631897 -3.2647667 -3.1863278 0.0511362 -0.1447775 -0.3539956
in kB -0.4223326 -0.4358946 -0.4254218 0.0068274 -0.0193299 -0.0472636
external PRESSURE = -0.4278830 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.411E+02 0.512E+01 0.206E+02 0.456E+02 -.496E+01 -.203E+02 -.452E+01 -.467E-01 -.442E+00 0.705E-05 -.511E-04 -.627E-04
-.571E+02 0.329E+02 0.130E+03 0.548E+02 -.352E+02 -.128E+03 0.250E+01 0.224E+01 -.142E+01 -.223E-04 -.133E-03 0.405E-04
-.107E+03 -.163E+03 0.653E+02 0.108E+03 0.164E+03 -.651E+02 -.570E+00 -.789E+00 -.433E+00 -.247E-04 -.168E-03 0.440E-04
0.769E+02 0.195E+03 -.808E+02 -.785E+02 -.201E+03 0.846E+02 0.162E+01 0.532E+01 -.380E+01 -.100E-04 -.120E-03 0.303E-04
0.179E+02 0.233E+01 0.847E+00 -.180E+02 -.241E+01 -.816E+00 0.110E+00 0.166E+00 -.597E-02 0.112E-03 0.114E-03 -.209E-04
0.184E+03 -.128E+03 0.291E+02 -.189E+03 0.131E+03 -.315E+02 0.530E+01 -.292E+01 0.251E+01 0.109E-04 -.960E-04 -.418E-04
-.231E+02 0.316E+02 0.732E+02 0.241E+02 -.347E+02 -.779E+02 -.931E+00 0.309E+01 0.468E+01 -.349E-05 -.290E-04 0.142E-04
-.365E+02 -.434E+02 0.553E+02 0.388E+02 0.459E+02 -.598E+02 -.228E+01 -.254E+01 0.453E+01 -.253E-05 -.415E-04 0.134E-04
-.189E+02 -.614E+02 -.360E+02 0.184E+02 0.646E+02 0.409E+02 0.435E+00 -.316E+01 -.488E+01 -.205E-05 -.578E-04 -.816E-05
-.373E+02 0.733E+02 -.120E+02 0.414E+02 -.772E+02 0.123E+02 -.416E+01 0.380E+01 -.313E+00 0.155E-04 -.504E-04 0.134E-05
0.270E+02 0.127E+02 -.732E+02 -.281E+02 -.109E+02 0.783E+02 0.106E+01 -.185E+01 -.512E+01 -.127E-04 -.251E-04 0.174E-04
0.633E+02 0.531E+02 0.150E+02 -.679E+02 -.555E+02 -.170E+02 0.466E+01 0.246E+01 0.199E+01 -.429E-04 -.517E-04 -.984E-05
-.347E+02 0.300E+02 -.162E+01 0.393E+02 -.335E+02 0.186E+01 -.465E+01 0.345E+01 -.232E+00 0.537E-04 0.924E-05 -.245E-05
0.240E+02 -.111E+02 0.444E+02 -.264E+02 0.123E+02 -.495E+02 0.239E+01 -.130E+01 0.511E+01 0.138E-04 0.343E-04 -.306E-04
0.214E+02 -.206E+02 -.416E+02 -.234E+02 0.230E+02 0.464E+02 0.205E+01 -.240E+01 -.483E+01 0.161E-04 0.407E-04 0.211E-04
0.793E+02 0.186E+02 0.225E+01 -.836E+02 -.220E+02 -.235E+01 0.438E+01 0.343E+01 0.110E+00 0.286E-05 -.166E-04 -.537E-05
0.376E+02 -.683E+02 -.358E+02 -.390E+02 0.728E+02 0.390E+02 0.130E+01 -.449E+01 -.319E+01 0.235E-05 -.679E-04 -.256E-04
0.205E+02 -.428E+02 0.634E+02 -.195E+02 0.445E+02 -.685E+02 -.925E+00 -.176E+01 0.516E+01 0.862E-06 -.559E-04 0.405E-04
0.757E+02 0.123E+03 0.192E+03 -.829E+02 -.121E+03 -.227E+03 0.714E+01 -.199E+01 0.343E+02 0.970E-04 -.158E-04 -.136E-03
-.268E+03 0.762E+02 -.181E+03 0.297E+03 -.828E+02 0.199E+03 -.291E+02 0.660E+01 -.175E+02 -.255E-03 -.197E-03 -.619E-04
0.238E+02 -.117E+03 -.214E+03 -.110E+02 0.123E+03 0.245E+03 -.128E+02 -.658E+01 -.316E+02 -.111E-03 -.189E-03 -.184E-03
-----------------------------------------------------------------------------------------------
0.270E+02 -.725E+00 0.154E+02 -.711E-14 0.284E-13 -.284E-13 -.270E+02 0.740E+00 -.154E+02 -.154E-03 -.117E-02 -.367E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07056 10.04030 10.60935 -0.085614 0.119528 -0.075729
6.91143 10.83977 9.14373 0.109330 0.009414 0.013576
7.35156 12.10959 9.20876 0.007493 -0.042384 -0.202881
4.80706 7.69587 10.97664 -0.016679 0.017163 0.033664
24.48373 9.98967 9.67038 0.010189 0.085466 0.024879
3.97384 11.77957 10.74970 -0.058091 -0.006693 0.106984
7.09204 10.25183 8.24018 0.029695 -0.088357 -0.065228
7.79159 12.60381 8.33448 -0.003638 0.020527 0.043890
7.26903 12.70637 10.11802 -0.006010 0.032370 0.083251
5.61727 6.95256 11.03746 -0.041840 -0.047432 0.023989
4.60052 8.07913 11.99298 -0.026092 -0.071804 -0.047437
3.89582 7.21687 10.58605 0.058833 0.015288 0.002912
25.35755 9.34176 9.71398 -0.042881 0.003096 -0.000739
24.03372 10.23403 8.70906 0.009687 -0.031812 0.047202
24.09631 10.44325 10.58322 0.019855 -0.058228 -0.075678
3.10857 11.09462 10.72867 0.038650 -0.007641 0.013883
3.71923 12.65366 11.36695 -0.064080 0.008708 -0.039637
4.17118 12.12353 9.71752 0.070023 -0.039138 0.060047
5.18171 8.74980 10.08180 -0.005553 0.121650 0.019074
7.38169 9.68743 11.50005 0.033534 -0.006077 0.020366
5.11340 11.16570 11.35200 -0.036810 -0.033645 0.013612
-----------------------------------------------------------------------------------
total drift: 0.016409 0.013830 -0.004586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4731431345 eV
energy without entropy= -112.4703675080 energy(sigma->0) = -112.47221793
d Force = 0.3594454E-02[ 0.166E-02, 0.553E-02] d Energy = 0.3605185E-02-0.107E-04
d Force = 0.2666666E+01[ 0.277E+01, 0.256E+01] d Ewald = 0.2666601E+01 0.654E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1018377E-02 (-0.7207234E-01)
number of electron 54.0000056 magnetization 1.8868109
augmentation part 2.3991874 magnetization 0.2204147
free energy = -0.112472119538E+03 energy without entropy= -0.112467799989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6622930E-03 (-0.1651789E-02)
number of electron 54.0000056 magnetization 1.8870026
augmentation part 2.3987751 magnetization 0.2070197
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
0.6700
free energy = -0.112472781831E+03 energy without entropy= -0.112470807498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4270839E-03 (-0.6402032E-04)
number of electron 54.0000056 magnetization 1.8873114
augmentation part 2.3990180 magnetization 0.2078558
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
1.2418 0.7591
free energy = -0.112473208915E+03 energy without entropy= -0.112470955498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7236859E-04 (-0.4515630E-04)
number of electron 54.0000056 magnetization 1.8869208
augmentation part 2.4003541 magnetization 0.2314200
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
1.2041 0.6012 0.3173
free energy = -0.112473281284E+03 energy without entropy= -0.112467373887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6658447E-05 (-0.1560439E-04)
number of electron 54.0000056 magnetization 1.8867867
augmentation part 2.3992619 magnetization 0.2155292
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
2.1785 0.7702 0.4558 0.4558
free energy = -0.112473287942E+03 energy without entropy= -0.112469817159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7143228E-04 (-0.5151723E-05)
number of electron 54.0000056 magnetization 1.8868171
augmentation part 2.3989610 magnetization 0.2100555
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
2.1338 0.7670 0.7670 0.4786 0.4786
free energy = -0.112473359375E+03 energy without entropy= -0.112470671477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5847681E-04 (-0.3104586E-05)
number of electron 54.0000056 magnetization 1.8867327
augmentation part 2.3993717 magnetization 0.2148421
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9095
2.1017 0.9076 0.9076 0.6902 0.4249 0.4249
free energy = -0.112473417851E+03 energy without entropy= -0.112469992557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1212949E-04 (-0.7064463E-06)
number of electron 54.0000056 magnetization 1.8867063
augmentation part 2.3991637 magnetization 0.2118037
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9703
2.1123 1.1855 1.1855 0.7950 0.6550 0.4296 0.4296
free energy = -0.112473429981E+03 energy without entropy= -0.112470478731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1439395E-04 (-0.2841949E-06)
number of electron 54.0000056 magnetization 1.8866435
augmentation part 2.3990705 magnetization 0.2109315
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.1933 1.7504 1.7504 0.4313 0.4313 0.7867 0.7867 0.6492
free energy = -0.112473444375E+03 energy without entropy= -0.112470611340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2421898E-04 (-0.4200744E-06)
number of electron 54.0000056 magnetization 1.8865861
augmentation part 2.3991270 magnetization 0.2116986
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
2.3156 1.7320 1.7320 0.8159 0.8159 0.4316 0.4316 0.7418 0.6366
free energy = -0.112473468594E+03 energy without entropy= -0.112470510188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1480862E-04 (-0.1926748E-06)
number of electron 54.0000056 magnetization 1.8865399
augmentation part 2.3991441 magnetization 0.2117794
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
2.3754 1.6786 1.6786 0.9893 0.9893 0.4323 0.4323 0.7955 0.7955 0.6288
free energy = -0.112473483402E+03 energy without entropy= -0.112470516589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6753814E-05 (-0.1568951E-06)
number of electron 54.0000056 magnetization 1.8865399
augmentation part 2.3991441 magnetization 0.2117794
free energy = -0.112473490156E+03 energy without entropy= -0.112470667498E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6540 2 -59.0065 3 -59.3282 4 -59.5859 5 -59.0692
6 -59.5751 7 -42.3879 8 -42.4635 9 -42.3996 10 -41.7690
11 -41.8931 12 -41.8713 13 -42.5086 14 -42.5039 15 -42.4961
16 -41.8147 17 -41.8522 18 -41.8662 19 -80.3620 20 -79.7582
21 -80.3070
E-fermi : -5.7217 XC(G=0): -0.2686 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3230 1.00000
2 -24.8163 1.00000
3 -23.1967 1.00000
4 -19.2443 1.00000
5 -17.2555 1.00000
6 -16.8900 1.00000
7 -16.6417 1.00000
8 -14.4972 1.00000
9 -12.7798 1.00000
10 -11.8365 1.00000
11 -11.5589 1.00000
12 -10.9096 1.00000
13 -10.8487 1.00000
14 -10.5907 1.00000
15 -10.5780 1.00000
16 -10.5700 1.00000
17 -10.5054 1.00000
18 -10.1730 1.00000
19 -9.2775 1.00000
20 -8.4247 1.00000
21 -7.9730 1.00000
22 -7.5999 1.00000
23 -7.3052 1.00000
24 -6.9900 1.00000
25 -6.8073 1.00000
26 -6.6629 1.00000
27 -6.3156 1.00011
28 -5.8525 0.94285
29 -1.8719 -0.00000
30 -0.6288 -0.00000
31 -0.4679 -0.00000
32 -0.1690 0.00000
33 -0.0940 0.00000
34 0.1004 0.00000
35 0.1350 0.00000
36 0.2078 0.00000
37 0.2531 0.00000
38 0.2730 0.00000
39 0.2841 0.00000
40 0.3305 0.00000
41 0.3617 0.00000
42 0.4133 0.00000
43 0.4687 0.00000
44 0.4972 0.00000
45 0.5319 0.00000
46 0.5413 0.00000
47 0.5590 0.00000
48 0.6005 0.00000
49 0.6210 0.00000
50 0.6460 0.00000
51 0.7030 0.00000
52 0.7324 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2892 1.00000
2 -24.7991 1.00000
3 -22.1939 1.00000
4 -19.0937 1.00000
5 -16.8740 1.00000
6 -16.6367 1.00000
7 -16.3238 1.00000
8 -14.3817 1.00000
9 -12.7316 1.00000
10 -11.7927 1.00000
11 -11.5018 1.00000
12 -10.8864 1.00000
13 -10.8290 1.00000
14 -10.5717 1.00000
15 -10.4988 1.00000
16 -10.3449 1.00000
17 -10.3368 1.00000
18 -10.0942 1.00000
19 -8.9138 1.00000
20 -7.9887 1.00000
21 -7.7074 1.00000
22 -7.2696 1.00000
23 -7.1413 1.00000
24 -6.6999 1.00000
25 -6.6356 1.00000
26 -6.1633 1.00386
27 -5.5888 0.05318
28 -3.2520 -0.00000
29 -1.6366 -0.00000
30 -0.4848 -0.00000
31 -0.3478 0.00000
32 -0.1330 0.00000
33 -0.0510 0.00000
34 0.1353 0.00000
35 0.1909 0.00000
36 0.2414 0.00000
37 0.3141 0.00000
38 0.3332 0.00000
39 0.3543 0.00000
40 0.3818 0.00000
41 0.4190 0.00000
42 0.4816 0.00000
43 0.5067 0.00000
44 0.5576 0.00000
45 0.5626 0.00000
46 0.5857 0.00000
47 0.6010 0.00000
48 0.6597 0.00000
49 0.6882 0.00000
50 0.7002 0.00000
51 0.7484 0.00000
52 0.7699 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.628 27.392 -0.001 0.001 -0.012 -0.002 0.001 -0.023
27.392 38.233 -0.002 0.001 -0.017 -0.003 0.002 -0.032
-0.001 -0.002 4.354 0.000 0.000 8.123 0.001 0.000
0.001 0.001 0.000 4.355 0.001 0.001 8.125 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.002 -0.003 8.123 0.001 0.000 15.163 0.002 0.000
0.001 0.002 0.001 8.125 0.002 0.002 15.167 0.003
-0.023 -0.032 0.000 0.002 8.123 0.000 0.003 15.164
pseudopotential strength for first ion, spin component: 2
19.632 27.397 -0.002 0.002 -0.011 -0.003 0.004 -0.021
27.397 38.239 -0.003 0.003 -0.015 -0.005 0.005 -0.029
-0.002 -0.003 4.356 0.001 0.000 8.125 0.002 0.000
0.002 0.003 0.001 4.356 0.001 0.002 8.126 0.002
-0.011 -0.015 0.000 0.001 4.357 0.000 0.002 8.127
-0.003 -0.005 8.125 0.002 0.000 15.168 0.003 0.000
0.004 0.005 0.002 8.126 0.002 0.003 15.169 0.004
-0.021 -0.029 0.000 0.002 8.127 0.000 0.004 15.171
total augmentation occupancy for first ion, spin component: 1
11.861 -6.153 -0.331 0.841 -0.006 0.152 -0.379 -0.000
-6.153 3.386 0.243 -0.593 0.093 -0.106 0.255 -0.024
-0.331 0.243 5.534 0.532 -0.184 -1.767 -0.259 0.081
0.841 -0.593 0.532 4.800 0.527 -0.258 -1.458 -0.234
-0.006 0.093 -0.184 0.527 6.172 0.081 -0.235 -2.006
0.152 -0.106 -1.767 -0.258 0.081 0.589 0.110 -0.036
-0.379 0.255 -0.259 -1.458 -0.235 0.110 0.465 0.101
-0.000 -0.024 0.081 -0.234 -2.006 -0.036 0.101 0.682
total augmentation occupancy for first ion, spin component: 2
0.021 -0.018 0.009 -0.013 0.024 -0.003 0.004 -0.013
-0.018 0.010 -0.002 -0.001 -0.029 0.001 -0.001 0.011
0.009 -0.002 -0.006 -0.008 -0.001 -0.001 0.004 -0.001
-0.013 -0.001 -0.008 0.018 0.008 0.004 -0.010 -0.003
0.024 -0.029 -0.001 0.008 0.006 -0.000 -0.003 -0.013
-0.003 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.013 0.011 -0.001 -0.003 -0.013 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 927.66934 1873.86690 868.76621 103.98801 -227.33883 -149.56398
Hartree 1591.45207 2407.59426 1590.20558 94.17791 -189.59736 -133.50238
E(xc) -214.87288 -214.18735 -214.27683 -0.09686 0.13070 -0.02734
Local -3092.62103 -4843.55679 -3022.32622 -199.51762 409.43422 283.66430
n-local -86.53136 -88.91110 -91.38834 0.03081 -4.45535 0.63169
augment 14.34711 14.27739 14.50962 -0.16140 1.46264 0.07215
Kinetic 856.43389 846.62276 850.40341 1.61597 10.26364 -1.63048
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1787098 -3.3497898 -3.1624199 0.0368182 -0.1003415 -0.3560352
in kB -0.4244047 -0.4472464 -0.4222298 0.0049158 -0.0133971 -0.0475360
external PRESSURE = -0.4312937 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.415E+02 0.500E+01 0.203E+02 0.459E+02 -.484E+01 -.200E+02 -.445E+01 -.206E-01 -.419E+00 -.127E-02 -.166E-02 -.352E-03
-.567E+02 0.326E+02 0.130E+03 0.543E+02 -.348E+02 -.128E+03 0.256E+01 0.225E+01 -.142E+01 -.248E-03 -.110E-02 -.587E-03
-.107E+03 -.162E+03 0.656E+02 0.108E+03 0.163E+03 -.653E+02 -.601E+00 -.821E+00 -.436E+00 0.524E-03 0.284E-03 -.367E-03
0.771E+02 0.196E+03 -.804E+02 -.787E+02 -.201E+03 0.842E+02 0.165E+01 0.534E+01 -.379E+01 -.452E-03 -.262E-03 -.729E-03
0.181E+02 0.268E+01 0.810E+00 -.182E+02 -.278E+01 -.783E+00 0.134E+00 0.184E+00 -.144E-01 0.259E-03 0.331E-03 -.329E-04
0.184E+03 -.128E+03 0.292E+02 -.189E+03 0.131E+03 -.316E+02 0.531E+01 -.290E+01 0.252E+01 -.105E-02 -.705E-03 0.112E-03
-.232E+02 0.317E+02 0.731E+02 0.242E+02 -.349E+02 -.779E+02 -.943E+00 0.311E+01 0.468E+01 0.809E-05 -.356E-03 -.209E-03
-.368E+02 -.431E+02 0.553E+02 0.391E+02 0.457E+02 -.598E+02 -.231E+01 -.252E+01 0.454E+01 0.190E-03 0.630E-04 -.158E-03
-.186E+02 -.616E+02 -.358E+02 0.181E+02 0.649E+02 0.407E+02 0.472E+00 -.319E+01 -.488E+01 0.580E-04 0.866E-04 0.369E-04
-.373E+02 0.733E+02 -.118E+02 0.415E+02 -.771E+02 0.121E+02 -.417E+01 0.379E+01 -.300E+00 -.202E-03 -.341E-04 -.135E-03
0.271E+02 0.128E+02 -.732E+02 -.282E+02 -.111E+02 0.783E+02 0.107E+01 -.183E+01 -.513E+01 -.131E-03 -.157E-03 -.159E-03
0.632E+02 0.531E+02 0.154E+02 -.678E+02 -.555E+02 -.174E+02 0.465E+01 0.246E+01 0.202E+01 0.316E-04 -.228E-04 -.478E-04
-.348E+02 0.299E+02 -.160E+01 0.394E+02 -.333E+02 0.183E+01 -.466E+01 0.343E+01 -.229E+00 -.172E-03 0.260E-03 -.221E-04
0.239E+02 -.112E+02 0.444E+02 -.263E+02 0.124E+02 -.494E+02 0.238E+01 -.131E+01 0.511E+01 0.196E-03 0.143E-04 0.260E-03
0.213E+02 -.207E+02 -.416E+02 -.233E+02 0.231E+02 0.463E+02 0.204E+01 -.241E+01 -.483E+01 0.179E-03 -.442E-04 -.268E-03
0.792E+02 0.188E+02 0.213E+01 -.835E+02 -.223E+02 -.222E+01 0.436E+01 0.346E+01 0.100E+00 -.211E-03 -.243E-03 0.558E-04
0.380E+02 -.682E+02 -.358E+02 -.393E+02 0.727E+02 0.390E+02 0.132E+01 -.448E+01 -.319E+01 -.223E-03 -.736E-04 0.879E-04
0.206E+02 -.427E+02 0.634E+02 -.196E+02 0.445E+02 -.685E+02 -.918E+00 -.176E+01 0.516E+01 -.168E-03 -.136E-03 -.173E-04
0.759E+02 0.123E+03 0.191E+03 -.830E+02 -.121E+03 -.225E+03 0.713E+01 -.209E+01 0.342E+02 -.118E-02 -.208E-02 0.204E-03
-.268E+03 0.764E+02 -.181E+03 0.297E+03 -.831E+02 0.199E+03 -.291E+02 0.669E+01 -.176E+02 -.403E-03 -.175E-02 0.541E-03
0.227E+02 -.118E+03 -.214E+03 -.977E+01 0.124E+03 0.245E+03 -.130E+02 -.679E+01 -.315E+02 -.809E-03 -.102E-02 0.305E-03
-----------------------------------------------------------------------------------------------
0.270E+02 -.562E+00 0.154E+02 0.568E-13 -.426E-13 -.568E-13 -.270E+02 0.585E+00 -.154E+02 -.507E-02 -.860E-02 -.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07152 10.04251 10.61207 -0.070006 0.142738 -0.088546
6.90967 10.84078 9.14320 0.140707 0.085769 0.051637
7.35346 12.11136 9.20555 -0.045669 -0.154764 -0.208587
4.80484 7.69546 10.97613 0.017156 0.020606 0.022653
24.48201 9.98774 9.67078 0.027955 0.083991 0.013040
3.97423 11.77903 10.75126 -0.052604 -0.005614 0.112972
7.09227 10.25068 8.24236 0.037702 -0.101152 -0.084858
7.79866 12.60057 8.33222 0.002250 0.033608 0.020637
7.26493 12.71129 10.11094 0.002263 0.049480 0.112900
5.61690 6.95362 11.03480 -0.052106 -0.047875 0.029013
4.59642 8.07438 11.99352 -0.030602 -0.071127 -0.046786
3.89595 7.21670 10.58037 0.052563 0.014822 0.006178
25.35835 9.34206 9.71387 -0.062790 0.013521 -0.000715
24.03404 10.23465 8.70865 0.012833 -0.037414 0.060393
24.09661 10.44389 10.58329 0.018481 -0.062198 -0.077748
3.11332 11.08958 10.73201 0.020617 -0.018328 0.007510
3.71475 12.65145 11.36838 -0.061922 0.018849 -0.039420
4.16969 12.12248 9.71885 0.067382 -0.032573 0.052886
5.18101 8.75317 10.08620 -0.022589 0.112884 0.021828
7.38219 9.68619 11.50327 0.021965 0.001388 0.011129
5.11699 11.17152 11.35326 -0.023585 -0.046609 0.023884
-----------------------------------------------------------------------------------
total drift: 0.013058 0.014178 0.002474
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4734901562 eV
energy without entropy= -112.4706674985 energy(sigma->0) = -112.47254927
d Force = 0.3740279E-03[ 0.363E-04, 0.712E-03] d Energy = 0.3470217E-03 0.270E-04
d Force = 0.1207349E+01[ 0.123E+01, 0.119E+01] d Ewald = 0.1207345E+01 0.412E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1305795E-02 (-0.2419199E-01)
number of electron 54.0000057 magnetization 1.8870471
augmentation part 2.3984439 magnetization 0.2041101
free energy = -0.112474789197E+03 energy without entropy= -0.112473221670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2005018E-03 (-0.6284964E-03)
number of electron 54.0000057 magnetization 1.8863855
augmentation part 2.4009722 magnetization 0.2311773
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3717
0.3717
free energy = -0.112474989699E+03 energy without entropy= -0.112468981381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4606233E-04 (-0.4891008E-04)
number of electron 54.0000057 magnetization 1.8862363
augmentation part 2.3995591 magnetization 0.2128337
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6260
0.8422 0.4099
free energy = -0.112475035761E+03 energy without entropy= -0.112471998598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4834135E-04 (-0.1786947E-04)
number of electron 54.0000057 magnetization 1.8867074
augmentation part 2.3985288 magnetization 0.2007243
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7697
1.2044 0.5524 0.5524
free energy = -0.112475084103E+03 energy without entropy= -0.112473901578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3088570E-04 (-0.1982981E-04)
number of electron 54.0000057 magnetization 1.8862965
augmentation part 2.4005994 magnetization 0.2283308
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9229
2.0525 0.8313 0.4038 0.4038
free energy = -0.112475114988E+03 energy without entropy= -0.112469599886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3197596E-04 (-0.1016210E-04)
number of electron 54.0000057 magnetization 1.8862985
augmentation part 2.3992610 magnetization 0.2103308
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8973
2.0700 0.8021 0.8021 0.4061 0.4061
free energy = -0.112475083012E+03 energy without entropy= -0.112472325296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.8894885E-04 (-0.1851293E-05)
number of electron 54.0000057 magnetization 1.8862762
augmentation part 2.3992182 magnetization 0.2101227
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9057
2.0134 0.9759 0.9759 0.4039 0.4039 0.6613
free energy = -0.112475171961E+03 energy without entropy= -0.112472435254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1451026E-04 (-0.3815112E-06)
number of electron 54.0000057 magnetization 1.8862579
augmentation part 2.3992370 magnetization 0.2102727
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0171
2.0703 1.3464 1.3464 0.4049 0.4049 0.8867 0.6604
free energy = -0.112475186472E+03 energy without entropy= -0.112472430268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1178652E-04 (-0.1274197E-06)
number of electron 54.0000057 magnetization 1.8861955
augmentation part 2.3993080 magnetization 0.2111081
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
2.2188 1.7391 1.7391 0.4051 0.4051 0.8502 0.8502 0.6508
free energy = -0.112475198258E+03 energy without entropy= -0.112472308272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2528967E-04 (-0.1529464E-06)
number of electron 54.0000057 magnetization 1.8861856
augmentation part 2.3993007 magnetization 0.2109676
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
2.3302 1.6315 1.6315 0.9333 0.9333 0.4051 0.4051 0.6471 0.7088
free energy = -0.112475223548E+03 energy without entropy= -0.112472360297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5147259E-05 (-0.8323781E-07)
number of electron 54.0000057 magnetization 1.8861856
augmentation part 2.3993007 magnetization 0.2109676
free energy = -0.112475228695E+03 energy without entropy= -0.112472394843E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6560 2 -58.9985 3 -59.3205 4 -59.5880 5 -59.0688
6 -59.5746 7 -42.3706 8 -42.4680 9 -42.3700 10 -41.7708
11 -41.9020 12 -41.8763 13 -42.5076 14 -42.5062 15 -42.5051
16 -41.8212 17 -41.8591 18 -41.8619 19 -80.3641 20 -79.7625
21 -80.3085
E-fermi : -5.7228 XC(G=0): -0.2696 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3245 1.00000
2 -24.8177 1.00000
3 -23.1946 1.00000
4 -19.2427 1.00000
5 -17.2590 1.00000
6 -16.8954 1.00000
7 -16.6463 1.00000
8 -14.4857 1.00000
9 -12.7786 1.00000
10 -11.8376 1.00000
11 -11.5566 1.00000
12 -10.9127 1.00000
13 -10.8512 1.00000
14 -10.5933 1.00000
15 -10.5774 1.00000
16 -10.5759 1.00000
17 -10.5080 1.00000
18 -10.1678 1.00000
19 -9.2712 1.00000
20 -8.4291 1.00000
21 -7.9701 1.00000
22 -7.6008 1.00000
23 -7.3062 1.00000
24 -6.9939 1.00000
25 -6.8075 1.00000
26 -6.6632 1.00000
27 -6.3195 1.00010
28 -5.8537 0.94291
29 -1.8589 -0.00000
30 -0.6280 -0.00000
31 -0.4673 -0.00000
32 -0.1675 0.00000
33 -0.0937 0.00000
34 0.1048 0.00000
35 0.1348 0.00000
36 0.2116 0.00000
37 0.2542 0.00000
38 0.2730 0.00000
39 0.2834 0.00000
40 0.3357 0.00000
41 0.3631 0.00000
42 0.4133 0.00000
43 0.4690 0.00000
44 0.5005 0.00000
45 0.5359 0.00000
46 0.5477 0.00000
47 0.5710 0.00000
48 0.6079 0.00000
49 0.6252 0.00000
50 0.6501 0.00000
51 0.7036 0.00000
52 0.7339 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2907 1.00000
2 -24.8004 1.00000
3 -22.1876 1.00000
4 -19.0935 1.00000
5 -16.8794 1.00000
6 -16.6413 1.00000
7 -16.3274 1.00000
8 -14.3712 1.00000
9 -12.7309 1.00000
10 -11.7946 1.00000
11 -11.4998 1.00000
12 -10.8896 1.00000
13 -10.8313 1.00000
14 -10.5747 1.00000
15 -10.5014 1.00000
16 -10.3442 1.00000
17 -10.3426 1.00000
18 -10.0872 1.00000
19 -8.9089 1.00000
20 -7.9884 1.00000
21 -7.7100 1.00000
22 -7.2691 1.00000
23 -7.1411 1.00000
24 -6.7009 1.00000
25 -6.6344 1.00000
26 -6.1650 1.00382
27 -5.5899 0.05317
28 -3.2531 -0.00000
29 -1.6261 -0.00000
30 -0.4861 -0.00000
31 -0.3453 0.00000
32 -0.1338 0.00000
33 -0.0546 0.00000
34 0.1301 0.00000
35 0.1872 0.00000
36 0.2376 0.00000
37 0.3064 0.00000
38 0.3312 0.00000
39 0.3519 0.00000
40 0.3736 0.00000
41 0.4147 0.00000
42 0.4747 0.00000
43 0.4977 0.00000
44 0.5504 0.00000
45 0.5558 0.00000
46 0.5830 0.00000
47 0.5916 0.00000
48 0.6538 0.00000
49 0.6816 0.00000
50 0.6936 0.00000
51 0.7451 0.00000
52 0.7635 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.393 -0.001 0.001 -0.012 -0.002 0.001 -0.023
27.393 38.233 -0.002 0.001 -0.017 -0.003 0.002 -0.032
-0.001 -0.002 4.354 0.001 0.000 8.123 0.001 0.000
0.001 0.001 0.001 4.355 0.001 0.001 8.125 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.002 -0.003 8.123 0.001 0.000 15.163 0.002 0.000
0.001 0.002 0.001 8.125 0.002 0.002 15.166 0.003
-0.023 -0.032 0.000 0.002 8.123 0.000 0.003 15.163
pseudopotential strength for first ion, spin component: 2
19.632 27.398 -0.002 0.002 -0.011 -0.003 0.004 -0.021
27.398 38.240 -0.003 0.003 -0.015 -0.005 0.005 -0.029
-0.002 -0.003 4.356 0.001 0.000 8.125 0.002 0.000
0.002 0.003 0.001 4.356 0.001 0.002 8.126 0.002
-0.011 -0.015 0.000 0.001 4.356 0.000 0.002 8.127
-0.003 -0.005 8.125 0.002 0.000 15.168 0.003 0.000
0.004 0.005 0.002 8.126 0.002 0.003 15.169 0.004
-0.021 -0.029 0.000 0.002 8.127 0.000 0.004 15.171
total augmentation occupancy for first ion, spin component: 1
11.852 -6.147 -0.332 0.836 -0.031 0.153 -0.377 0.009
-6.147 3.383 0.243 -0.590 0.108 -0.106 0.253 -0.030
-0.332 0.243 5.542 0.534 -0.183 -1.770 -0.261 0.081
0.836 -0.590 0.534 4.795 0.516 -0.259 -1.456 -0.230
-0.031 0.108 -0.183 0.516 6.159 0.081 -0.231 -2.001
0.153 -0.106 -1.770 -0.259 0.081 0.590 0.110 -0.036
-0.377 0.253 -0.261 -1.456 -0.231 0.110 0.464 0.100
0.009 -0.030 0.081 -0.230 -2.001 -0.036 0.100 0.680
total augmentation occupancy for first ion, spin component: 2
0.021 -0.017 0.009 -0.013 0.024 -0.003 0.004 -0.013
-0.017 0.010 -0.002 -0.001 -0.028 0.001 -0.001 0.011
0.009 -0.002 -0.006 -0.008 -0.001 -0.001 0.004 -0.000
-0.013 -0.001 -0.008 0.017 0.007 0.004 -0.010 -0.003
0.024 -0.028 -0.001 0.007 0.005 -0.000 -0.003 -0.013
-0.003 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.013 0.011 -0.000 -0.003 -0.013 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 928.07400 1873.91165 867.89589 104.16337 -227.20126 -150.20162
Hartree 1591.58225 2407.16538 1590.03925 94.23080 -189.54387 -133.71763
E(xc) -214.87502 -214.19200 -214.28432 -0.09782 0.13193 -0.02714
Local -3093.07819 -4843.03567 -3021.47430 -199.64696 409.23996 284.44467
n-local -86.56408 -88.89636 -91.42262 0.04781 -4.46063 0.59443
augment 14.34095 14.27043 14.51964 -0.16780 1.46477 0.07706
Kinetic 856.41010 846.55746 850.58860 1.54121 10.28852 -1.53841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1658491 -3.2749603 -3.1937193 0.0706141 -0.0805780 -0.3686444
in kB -0.4226876 -0.4372556 -0.4264087 0.0094280 -0.0107584 -0.0492195
external PRESSURE = -0.4287840 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.420E+02 0.488E+01 0.202E+02 0.463E+02 -.472E+01 -.199E+02 -.434E+01 -.390E-01 -.386E+00 -.919E-03 -.972E-03 0.371E-03
-.565E+02 0.329E+02 0.129E+03 0.541E+02 -.351E+02 -.128E+03 0.255E+01 0.221E+01 -.144E+01 -.320E-03 -.850E-03 0.379E-03
-.107E+03 -.162E+03 0.657E+02 0.108E+03 0.163E+03 -.655E+02 -.601E+00 -.782E+00 -.369E+00 -.140E-04 -.526E-03 0.474E-04
0.770E+02 0.196E+03 -.800E+02 -.786E+02 -.201E+03 0.838E+02 0.166E+01 0.535E+01 -.380E+01 -.162E-03 0.833E-04 -.257E-03
0.181E+02 0.279E+01 0.823E+00 -.182E+02 -.291E+01 -.805E+00 0.149E+00 0.181E+00 -.265E-01 0.196E-03 0.226E-03 0.149E-04
0.184E+03 -.128E+03 0.290E+02 -.189E+03 0.131E+03 -.315E+02 0.533E+01 -.289E+01 0.250E+01 0.202E-05 -.111E-02 0.609E-03
-.232E+02 0.318E+02 0.730E+02 0.242E+02 -.350E+02 -.777E+02 -.940E+00 0.311E+01 0.466E+01 -.482E-04 -.231E-03 0.267E-04
-.370E+02 -.431E+02 0.553E+02 0.394E+02 0.456E+02 -.598E+02 -.234E+01 -.253E+01 0.454E+01 0.649E-04 -.603E-04 -.368E-04
-.184E+02 -.616E+02 -.355E+02 0.179E+02 0.648E+02 0.404E+02 0.484E+00 -.318E+01 -.484E+01 -.500E-04 -.113E-03 0.463E-04
-.374E+02 0.733E+02 -.117E+02 0.415E+02 -.771E+02 0.120E+02 -.417E+01 0.378E+01 -.294E+00 -.184E-03 0.938E-04 -.614E-04
0.272E+02 0.129E+02 -.732E+02 -.283E+02 -.112E+02 0.783E+02 0.108E+01 -.182E+01 -.514E+01 -.292E-04 -.583E-04 -.183E-03
0.631E+02 0.531E+02 0.156E+02 -.677E+02 -.555E+02 -.176E+02 0.465E+01 0.247E+01 0.204E+01 0.100E-03 0.513E-04 0.296E-04
-.348E+02 0.299E+02 -.158E+01 0.394E+02 -.333E+02 0.181E+01 -.466E+01 0.343E+01 -.226E+00 0.281E-03 -.116E-03 0.126E-04
0.239E+02 -.112E+02 0.444E+02 -.263E+02 0.125E+02 -.495E+02 0.238E+01 -.131E+01 0.511E+01 -.623E-04 0.108E-03 -.237E-03
0.213E+02 -.208E+02 -.416E+02 -.233E+02 0.232E+02 0.464E+02 0.204E+01 -.242E+01 -.484E+01 -.432E-04 0.158E-03 0.221E-03
0.792E+02 0.190E+02 0.210E+01 -.835E+02 -.225E+02 -.220E+01 0.436E+01 0.349E+01 0.100E+00 -.290E-04 -.191E-03 0.993E-04
0.381E+02 -.682E+02 -.358E+02 -.395E+02 0.727E+02 0.390E+02 0.134E+01 -.449E+01 -.319E+01 -.105E-03 -.184E-03 0.719E-04
0.206E+02 -.427E+02 0.634E+02 -.197E+02 0.444E+02 -.685E+02 -.918E+00 -.175E+01 0.516E+01 -.933E-04 -.195E-03 0.117E-03
0.760E+02 0.123E+03 0.191E+03 -.832E+02 -.120E+03 -.225E+03 0.715E+01 -.213E+01 0.341E+02 -.650E-03 -.142E-02 0.524E-03
-.267E+03 0.765E+02 -.181E+03 0.296E+03 -.832E+02 0.199E+03 -.290E+02 0.675E+01 -.175E+02 -.160E-02 -.119E-02 0.373E-04
0.222E+02 -.118E+03 -.214E+03 -.916E+01 0.125E+03 0.245E+03 -.130E+02 -.689E+01 -.315E+02 -.761E-03 -.151E-02 0.259E-03
-----------------------------------------------------------------------------------------------
0.268E+02 -.509E+00 0.154E+02 -.568E-13 0.568E-13 -.568E-13 -.268E+02 0.526E+00 -.154E+02 -.443E-02 -.801E-02 0.209E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07147 10.04480 10.61282 -0.021574 0.126079 -0.072055
6.90984 10.84199 9.14333 0.125779 -0.000871 0.007276
7.35411 12.11109 9.20221 -0.047033 -0.058362 -0.092842
4.80380 7.69541 10.97604 0.036983 0.024251 -0.004202
24.48131 9.98737 9.67109 0.049980 0.067383 -0.009516
3.97402 11.77870 10.75297 -0.030992 -0.006091 0.079993
7.09270 10.24928 8.24285 0.033032 -0.084710 -0.054102
7.80243 12.59911 8.33118 0.011653 0.042459 -0.012446
7.26278 12.71430 10.10806 0.012179 0.008971 0.048956
5.61629 6.95380 11.03361 -0.052491 -0.042969 0.028666
4.59401 8.07130 11.99344 -0.034685 -0.061263 -0.029489
3.89644 7.21672 10.57741 0.044448 0.014806 0.004324
25.35829 9.34232 9.71381 -0.066565 0.015246 0.000302
24.03431 10.23469 8.70890 0.007271 -0.035017 0.053589
24.09692 10.44374 10.58272 0.005508 -0.048616 -0.050288
3.11601 11.08675 10.73385 0.002155 -0.028728 0.006556
3.71188 12.65043 11.36883 -0.062261 0.032499 -0.026387
4.16942 12.12167 9.71998 0.058511 -0.031914 0.062752
5.18046 8.75585 10.08871 -0.035360 0.089451 0.027929
7.38263 9.68555 11.50507 -0.008542 0.013546 -0.010006
5.11871 11.17424 11.35412 -0.027996 -0.036151 0.040989
-----------------------------------------------------------------------------------
total drift: 0.016452 0.008956 0.006135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4752286951 eV
energy without entropy= -112.4723948432 energy(sigma->0) = -112.47428408
d Force = 0.1734999E-02[ 0.139E-02, 0.208E-02] d Energy = 0.1738539E-02-0.354E-05
d Force = 0.4209042E+00[ 0.426E+00, 0.416E+00] d Ewald = 0.4209036E+00 0.608E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001739 1 .order -0.001735 -0.002078 -0.001392
(g-gl).g = 0.115E-01 g.g = 0.126E-01 gl.gl = 0.279E-01
g(Force) = 0.126E-01 g(Stress)= 0.000E+00 ortho = 0.287E-03
gamma = 0.41229
trial = 0.16278
opt step = 0.49321 (harmonic = 0.49321) maximal distance =0.01142638
next E = -112.476638 (d E = -0.00315)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3548462E-03 (-0.9965516E-01)
number of electron 54.0000058 magnetization 1.8873059
augmentation part 2.3979559 magnetization 0.1975126
free energy = -0.112474868702E+03 energy without entropy= -0.112474559815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9354726E-03 (-0.2597557E-02)
number of electron 54.0000058 magnetization 1.8859635
augmentation part 2.4032783 magnetization 0.2536788
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3665
0.3665
free energy = -0.112475804174E+03 energy without entropy= -0.112466458618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1564917E-03 (-0.2046251E-03)
number of electron 54.0000058 magnetization 1.8857419
augmentation part 2.4002212 magnetization 0.2142953
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6196
0.8430 0.3961
free energy = -0.112475960666E+03 energy without entropy= -0.112472795282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2513955E-03 (-0.7079942E-04)
number of electron 54.0000058 magnetization 1.8867103
augmentation part 2.3982338 magnetization 0.1919693
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7810
1.2395 0.5518 0.5518
free energy = -0.112476212061E+03 energy without entropy= -0.112476503063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1243429E-03 (-0.8015468E-04)
number of electron 54.0000058 magnetization 1.8859151
augmentation part 2.4024260 magnetization 0.2480182
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
2.0653 0.8322 0.4020 0.4020
free energy = -0.112476336404E+03 energy without entropy= -0.112467937266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1886426E-03 (-0.4229752E-04)
number of electron 54.0000058 magnetization 1.8859708
augmentation part 2.3995646 magnetization 0.2093543
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
2.0797 0.8012 0.8012 0.4030 0.4030
free energy = -0.112476147762E+03 energy without entropy= -0.112473547423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3439188E-03 (-0.7428312E-05)
number of electron 54.0000058 magnetization 1.8859485
augmentation part 2.3995596 magnetization 0.2099388
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
2.0333 0.9628 0.9628 0.4014 0.4014 0.6662
free energy = -0.112476491680E+03 energy without entropy= -0.112473779462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4017622E-04 (-0.1479011E-05)
number of electron 54.0000058 magnetization 1.8859321
augmentation part 2.3995975 magnetization 0.2103728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0127
2.0839 1.3323 1.3323 0.4022 0.4022 0.8750 0.6611
free energy = -0.112476531857E+03 energy without entropy= -0.112473763679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 9) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2738879E-04 (-0.4891029E-06)
number of electron 54.0000058 magnetization 1.8858758
augmentation part 2.3997096 magnetization 0.2116712
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
2.1925 1.7747 1.7747 0.4023 0.4023 0.8437 0.8437 0.6530
free energy = -0.112476559245E+03 energy without entropy= -0.112473591447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6312584E-04 (-0.6528487E-06)
number of electron 54.0000058 magnetization 1.8858729
augmentation part 2.3997162 magnetization 0.2116471
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
2.3196 1.6551 1.6551 0.9345 0.9345 0.4023 0.4023 0.7001 0.6443
free energy = -0.112476622371E+03 energy without entropy= -0.112473669931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1451465E-04 (-0.3639922E-06)
number of electron 54.0000058 magnetization 1.8858826
augmentation part 2.3996812 magnetization 0.2113225
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1027
2.4273 1.6876 1.6876 1.1263 1.1263 0.4023 0.4023 0.8657 0.6318 0.6698
free energy = -0.112476636886E+03 energy without entropy= -0.112473729474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3178581E-05 (-0.1900678E-06)
number of electron 54.0000058 magnetization 1.8858826
augmentation part 2.3996812 magnetization 0.2113225
free energy = -0.112476640065E+03 energy without entropy= -0.112473694067E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6607 2 -58.9826 3 -59.3053 4 -59.5927 5 -59.0673
6 -59.5742 7 -42.3356 8 -42.4770 9 -42.3107 10 -41.7743
11 -41.9199 12 -41.8862 13 -42.5048 14 -42.5101 15 -42.5229
16 -41.8346 17 -41.8736 18 -41.8538 19 -80.3680 20 -79.7707
21 -80.3134
E-fermi : -5.7248 XC(G=0): -0.2688 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3279 1.00000
2 -24.8208 1.00000
3 -23.1906 1.00000
4 -19.2395 1.00000
5 -17.2655 1.00000
6 -16.9067 1.00000
7 -16.6559 1.00000
8 -14.4627 1.00000
9 -12.7766 1.00000
10 -11.8399 1.00000
11 -11.5522 1.00000
12 -10.9190 1.00000
13 -10.8568 1.00000
14 -10.5990 1.00000
15 -10.5874 1.00000
16 -10.5756 1.00000
17 -10.5135 1.00000
18 -10.1575 1.00000
19 -9.2580 1.00000
20 -8.4383 1.00000
21 -7.9644 1.00000
22 -7.6025 1.00000
23 -7.3084 1.00000
24 -7.0019 1.00000
25 -6.8082 1.00000
26 -6.6644 1.00000
27 -6.3278 1.00009
28 -5.8556 0.94276
29 -1.8328 -0.00000
30 -0.6255 -0.00000
31 -0.4659 -0.00000
32 -0.1650 0.00000
33 -0.0940 0.00000
34 0.1087 0.00000
35 0.1350 0.00000
36 0.2150 0.00000
37 0.2620 0.00000
38 0.2781 0.00000
39 0.2851 0.00000
40 0.3384 0.00000
41 0.3630 0.00000
42 0.4168 0.00000
43 0.4707 0.00000
44 0.5027 0.00000
45 0.5396 0.00000
46 0.5529 0.00000
47 0.5766 0.00000
48 0.6121 0.00000
49 0.6284 0.00000
50 0.6568 0.00000
51 0.7053 0.00000
52 0.7414 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2942 1.00000
2 -24.8033 1.00000
3 -22.1748 1.00000
4 -19.0933 1.00000
5 -16.8908 1.00000
6 -16.6509 1.00000
7 -16.3343 1.00000
8 -14.3501 1.00000
9 -12.7298 1.00000
10 -11.7985 1.00000
11 -11.4960 1.00000
12 -10.8963 1.00000
13 -10.8365 1.00000
14 -10.5810 1.00000
15 -10.5069 1.00000
16 -10.3537 1.00000
17 -10.3422 1.00000
18 -10.0734 1.00000
19 -8.8990 1.00000
20 -7.9879 1.00000
21 -7.7157 1.00000
22 -7.2684 1.00000
23 -7.1408 1.00000
24 -6.7032 1.00000
25 -6.6325 1.00000
26 -6.1684 1.00372
27 -5.5921 0.05344
28 -3.2551 -0.00000
29 -1.6050 -0.00000
30 -0.4868 -0.00000
31 -0.3464 0.00000
32 -0.1313 0.00000
33 -0.0540 0.00000
34 0.1267 0.00000
35 0.1864 0.00000
36 0.2354 0.00000
37 0.2996 0.00000
38 0.3248 0.00000
39 0.3458 0.00000
40 0.3699 0.00000
41 0.4105 0.00000
42 0.4692 0.00000
43 0.4890 0.00000
44 0.5447 0.00000
45 0.5544 0.00000
46 0.5823 0.00000
47 0.5888 0.00000
48 0.6501 0.00000
49 0.6724 0.00000
50 0.6912 0.00000
51 0.7401 0.00000
52 0.7575 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.393 -0.001 0.001 -0.012 -0.002 0.001 -0.023
27.393 38.233 -0.002 0.001 -0.017 -0.003 0.002 -0.032
-0.001 -0.002 4.354 0.001 0.000 8.123 0.001 0.000
0.001 0.001 0.001 4.355 0.001 0.001 8.124 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.002 -0.003 8.123 0.001 0.000 15.163 0.002 0.000
0.001 0.002 0.001 8.124 0.002 0.002 15.166 0.003
-0.023 -0.032 0.000 0.002 8.123 0.000 0.003 15.163
pseudopotential strength for first ion, spin component: 2
19.632 27.398 -0.002 0.002 -0.011 -0.003 0.004 -0.021
27.398 38.240 -0.002 0.003 -0.015 -0.005 0.005 -0.029
-0.002 -0.002 4.356 0.001 0.000 8.125 0.002 0.000
0.002 0.003 0.001 4.356 0.001 0.002 8.126 0.002
-0.011 -0.015 0.000 0.001 4.356 0.000 0.002 8.127
-0.003 -0.005 8.125 0.002 0.000 15.168 0.004 0.000
0.004 0.005 0.002 8.126 0.002 0.004 15.169 0.004
-0.021 -0.029 0.000 0.002 8.127 0.000 0.004 15.171
total augmentation occupancy for first ion, spin component: 1
11.835 -6.137 -0.332 0.827 -0.080 0.153 -0.373 0.029
-6.137 3.376 0.244 -0.585 0.137 -0.106 0.251 -0.041
-0.332 0.244 5.559 0.540 -0.181 -1.777 -0.263 0.080
0.827 -0.585 0.540 4.783 0.494 -0.262 -1.452 -0.222
-0.080 0.137 -0.181 0.494 6.133 0.080 -0.223 -1.992
0.153 -0.106 -1.777 -0.262 0.080 0.593 0.111 -0.035
-0.373 0.251 -0.263 -1.452 -0.223 0.111 0.462 0.097
0.029 -0.041 0.080 -0.222 -1.992 -0.035 0.097 0.676
total augmentation occupancy for first ion, spin component: 2
0.019 -0.016 0.008 -0.013 0.023 -0.003 0.004 -0.013
-0.016 0.010 -0.002 -0.002 -0.028 0.001 -0.000 0.011
0.008 -0.002 -0.006 -0.008 -0.001 -0.001 0.004 -0.000
-0.013 -0.002 -0.008 0.016 0.007 0.004 -0.009 -0.003
0.023 -0.028 -0.001 0.007 0.004 -0.000 -0.003 -0.013
-0.003 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.004 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.013 0.011 -0.000 -0.003 -0.013 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 928.88317 1873.98292 866.12927 104.52455 -226.91608 -151.49695
Hartree 1591.83782 2406.30785 1589.72349 94.33387 -189.43303 -134.15533
E(xc) -214.87870 -214.20084 -214.29880 -0.09983 0.13445 -0.02675
Local -3093.98203 -4841.96386 -3019.76923 -199.90421 408.83900 286.03136
n-local -86.63380 -88.87525 -91.49841 0.08567 -4.47020 0.52336
augment 14.32884 14.25616 14.54142 -0.18108 1.46869 0.08651
Kinetic 856.35835 846.41831 850.97306 1.38548 10.33659 -1.35396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1422086 -3.1305742 -3.2550520 0.1444615 -0.0405749 -0.3917517
in kB -0.4195313 -0.4179779 -0.4345975 0.0192877 -0.0054174 -0.0523046
external PRESSURE = -0.4240356 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.428E+02 0.465E+01 0.201E+02 0.470E+02 -.448E+01 -.198E+02 -.412E+01 -.723E-01 -.315E+00 -.203E-02 -.232E-02 -.359E-03
-.562E+02 0.334E+02 0.129E+03 0.538E+02 -.357E+02 -.127E+03 0.254E+01 0.213E+01 -.150E+01 -.680E-03 -.113E-02 0.156E-05
-.107E+03 -.162E+03 0.661E+02 0.108E+03 0.163E+03 -.657E+02 -.606E+00 -.698E+00 -.239E+00 -.105E-03 -.723E-03 -.544E-03
0.769E+02 0.195E+03 -.793E+02 -.785E+02 -.201E+03 0.831E+02 0.169E+01 0.536E+01 -.381E+01 -.776E-03 0.615E-05 -.847E-03
0.182E+02 0.303E+01 0.848E+00 -.183E+02 -.317E+01 -.852E+00 0.180E+00 0.173E+00 -.505E-01 0.174E-03 0.276E-03 0.895E-04
0.184E+03 -.127E+03 0.288E+02 -.190E+03 0.130E+03 -.312E+02 0.538E+01 -.286E+01 0.247E+01 -.188E-02 -.108E-02 0.349E-03
-.232E+02 0.320E+02 0.728E+02 0.241E+02 -.352E+02 -.774E+02 -.933E+00 0.311E+01 0.462E+01 -.115E-03 -.364E-03 -.364E-04
-.374E+02 -.430E+02 0.552E+02 0.399E+02 0.456E+02 -.599E+02 -.239E+01 -.254E+01 0.455E+01 0.102E-03 -.770E-04 -.124E-03
-.181E+02 -.617E+02 -.351E+02 0.176E+02 0.648E+02 0.398E+02 0.507E+00 -.316E+01 -.476E+01 -.112E-03 -.507E-04 0.265E-04
-.374E+02 0.732E+02 -.115E+02 0.415E+02 -.770E+02 0.118E+02 -.417E+01 0.378E+01 -.282E+00 -.359E-03 0.779E-05 -.133E-03
0.273E+02 0.131E+02 -.732E+02 -.285E+02 -.114E+02 0.783E+02 0.110E+01 -.180E+01 -.517E+01 -.209E-03 -.153E-03 -.229E-03
0.630E+02 0.531E+02 0.160E+02 -.676E+02 -.556E+02 -.181E+02 0.464E+01 0.247E+01 0.207E+01 0.666E-04 0.434E-04 0.250E-05
-.348E+02 0.298E+02 -.155E+01 0.394E+02 -.332E+02 0.178E+01 -.466E+01 0.342E+01 -.221E+00 0.549E-04 0.754E-04 0.112E-04
0.238E+02 -.112E+02 0.445E+02 -.262E+02 0.125E+02 -.495E+02 0.237E+01 -.132E+01 0.512E+01 0.727E-04 0.487E-04 0.457E-04
0.212E+02 -.209E+02 -.417E+02 -.233E+02 0.233E+02 0.466E+02 0.205E+01 -.244E+01 -.487E+01 0.790E-04 0.368E-04 -.368E-04
0.791E+02 0.194E+02 0.204E+01 -.835E+02 -.229E+02 -.214E+01 0.435E+01 0.353E+01 0.100E+00 -.225E-03 -.292E-03 0.137E-03
0.385E+02 -.681E+02 -.357E+02 -.399E+02 0.727E+02 0.389E+02 0.138E+01 -.450E+01 -.319E+01 -.374E-03 -.198E-03 0.121E-03
0.207E+02 -.426E+02 0.635E+02 -.198E+02 0.443E+02 -.685E+02 -.918E+00 -.174E+01 0.515E+01 -.316E-03 -.252E-03 0.101E-03
0.763E+02 0.122E+03 0.189E+03 -.836E+02 -.120E+03 -.223E+03 0.719E+01 -.219E+01 0.339E+02 -.215E-02 -.167E-02 0.671E-03
-.267E+03 0.767E+02 -.181E+03 0.296E+03 -.835E+02 0.198E+03 -.289E+02 0.686E+01 -.175E+02 -.156E-02 -.238E-02 0.728E-03
0.210E+02 -.119E+03 -.214E+03 -.792E+01 0.126E+03 0.245E+03 -.131E+02 -.708E+01 -.314E+02 -.196E-02 -.153E-02 0.359E-03
-----------------------------------------------------------------------------------------------
0.265E+02 -.398E+00 0.154E+02 -.568E-13 0.426E-13 -.568E-13 -.265E+02 0.417E+00 -.153E+02 -.123E-01 -.117E-01 0.334E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07139 10.04946 10.61434 0.077261 0.095842 -0.035342
6.91018 10.84444 9.14358 0.094868 -0.180354 -0.080932
7.35543 12.11053 9.19543 -0.053322 0.141850 0.131147
4.80168 7.69530 10.97585 0.077295 0.031303 -0.058991
24.47990 9.98663 9.67172 0.093897 0.031907 -0.054686
3.97360 11.77802 10.75644 0.013311 -0.006818 0.014915
7.09355 10.24643 8.24384 0.023829 -0.051349 0.008164
7.81008 12.59615 8.32907 0.031166 0.059551 -0.078288
7.25840 12.72040 10.10222 0.033484 -0.072837 -0.078027
5.61506 6.95417 11.03120 -0.052886 -0.033134 0.028196
4.58911 8.06505 11.99328 -0.042784 -0.042001 0.005459
3.89742 7.21678 10.57139 0.028963 0.014789 0.000832
25.35815 9.34286 9.71367 -0.073439 0.017861 0.002647
24.03485 10.23477 8.70941 -0.004011 -0.030434 0.039393
24.09754 10.44345 10.58156 -0.020892 -0.020862 0.006726
3.12146 11.08102 10.73758 -0.034124 -0.050082 0.004966
3.70605 12.64836 11.36974 -0.062639 0.059420 0.000016
4.16888 12.12002 9.72226 0.040849 -0.031091 0.082983
5.17934 8.76129 10.09380 -0.061017 0.044127 0.038680
7.38353 9.68423 11.50872 -0.070425 0.037366 -0.051753
5.12220 11.17976 11.35587 -0.039383 -0.015057 0.073895
-----------------------------------------------------------------------------------
total drift: 0.017380 0.007633 0.008732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4766400645 eV
energy without entropy= -112.4736940670 energy(sigma->0) = -112.47565807
d Force = 0.1452617E-02[ 0.795E-04, 0.283E-02] d Energy = 0.1411369E-02 0.412E-04
d Force = 0.8862100E+00[ 0.908E+00, 0.865E+00] d Ewald = 0.8862052E+00 0.476E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1591803E-02 (-0.3379492E-01)
number of electron 54.0000054 magnetization 1.8865158
augmentation part 2.3992966 magnetization 0.2036319
free energy = -0.112478228689E+03 energy without entropy= -0.112476710170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4122107E-03 (-0.8044909E-03)
number of electron 54.0000054 magnetization 1.8858355
augmentation part 2.4017277 magnetization 0.2332671
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3443
0.3443
free energy = -0.112478640900E+03 energy without entropy= -0.112472385604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2551556E-04 (-0.5408019E-04)
number of electron 54.0000054 magnetization 1.8856112
augmentation part 2.4001571 magnetization 0.2145300
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6657
0.9364 0.3951
free energy = -0.112478666415E+03 energy without entropy= -0.112475427620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4748069E-04 (-0.1686452E-04)
number of electron 54.0000054 magnetization 1.8861034
augmentation part 2.3991621 magnetization 0.2020291
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8352
1.3785 0.5635 0.5635
free energy = -0.112478713896E+03 energy without entropy= -0.112477400161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8641937E-04 (-0.2694402E-04)
number of electron 54.0000054 magnetization 1.8855744
augmentation part 2.4014941 magnetization 0.2325110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9571
2.1439 0.8530 0.4158 0.4158
free energy = -0.112478800315E+03 energy without entropy= -0.112472720872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1139622E-03 (-0.1223005E-04)
number of electron 54.0000054 magnetization 1.8856194
augmentation part 2.3998981 magnetization 0.2097623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9221
2.1606 0.8119 0.8119 0.4130 0.4130
free energy = -0.112478686353E+03 energy without entropy= -0.112476091320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1188748E-03 (-0.2235620E-05)
number of electron 54.0000054 magnetization 1.8855949
augmentation part 2.3999001 magnetization 0.2107215
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
2.2035 0.9774 0.9774 0.4109 0.4109 0.6653
free energy = -0.112478805228E+03 energy without entropy= -0.112476042758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2038224E-04 (-0.5594733E-06)
number of electron 54.0000054 magnetization 1.8855699
augmentation part 2.3999276 magnetization 0.2112105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9943
2.2034 1.2214 1.2214 0.4120 0.4120 0.8302 0.6599
free energy = -0.112478825610E+03 energy without entropy= -0.112475993958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9354696E-05 (-0.1353121E-06)
number of electron 54.0000054 magnetization 1.8855699
augmentation part 2.3999276 magnetization 0.2112105
free energy = -0.112478834965E+03 energy without entropy= -0.112475943732E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6603 2 -58.9815 3 -59.3068 4 -59.5894 5 -59.0668
6 -59.5736 7 -42.3367 8 -42.4697 9 -42.3154 10 -41.7760
11 -41.9162 12 -41.8820 13 -42.5159 14 -42.5186 15 -42.5266
16 -41.8343 17 -41.8751 18 -41.8553 19 -80.3667 20 -79.7734
21 -80.3136
E-fermi : -5.7269 XC(G=0): -0.2660 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3283 1.00000
2 -24.8210 1.00000
3 -23.1911 1.00000
4 -19.2311 1.00000
5 -17.2733 1.00000
6 -16.9076 1.00000
7 -16.6561 1.00000
8 -14.4646 1.00000
9 -12.7774 1.00000
10 -11.8387 1.00000
11 -11.5504 1.00000
12 -10.9160 1.00000
13 -10.8564 1.00000
14 -10.6002 1.00000
15 -10.5914 1.00000
16 -10.5842 1.00000
17 -10.5128 1.00000
18 -10.1577 1.00000
19 -9.2597 1.00000
20 -8.4426 1.00000
21 -7.9601 1.00000
22 -7.5978 1.00000
23 -7.3098 1.00000
24 -7.0020 1.00000
25 -6.8053 1.00000
26 -6.6661 1.00000
27 -6.3287 1.00009
28 -5.8577 0.94270
29 -1.8381 -0.00000
30 -0.6296 -0.00000
31 -0.4663 -0.00000
32 -0.1637 0.00000
33 -0.0955 0.00000
34 0.1079 0.00000
35 0.1358 0.00000
36 0.2134 0.00000
37 0.2506 0.00000
38 0.2666 0.00000
39 0.2864 0.00000
40 0.3400 0.00000
41 0.3620 0.00000
42 0.4118 0.00000
43 0.4671 0.00000
44 0.4994 0.00000
45 0.5370 0.00000
46 0.5516 0.00000
47 0.5738 0.00000
48 0.6130 0.00000
49 0.6279 0.00000
50 0.6593 0.00000
51 0.7058 0.00000
52 0.7321 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2943 1.00000
2 -24.8032 1.00000
3 -22.1726 1.00000
4 -19.0860 1.00000
5 -16.8916 1.00000
6 -16.6511 1.00000
7 -16.3424 1.00000
8 -14.3535 1.00000
9 -12.7308 1.00000
10 -11.7981 1.00000
11 -11.4945 1.00000
12 -10.8936 1.00000
13 -10.8356 1.00000
14 -10.5822 1.00000
15 -10.5061 1.00000
16 -10.3576 1.00000
17 -10.3507 1.00000
18 -10.0745 1.00000
19 -8.9011 1.00000
20 -7.9874 1.00000
21 -7.7131 1.00000
22 -7.2643 1.00000
23 -7.1394 1.00000
24 -6.7026 1.00000
25 -6.6293 1.00000
26 -6.1688 1.00383
27 -5.5941 0.05338
28 -3.2578 -0.00000
29 -1.6110 -0.00000
30 -0.4822 -0.00000
31 -0.3347 0.00000
32 -0.1271 0.00000
33 -0.0478 0.00000
34 0.1301 0.00000
35 0.1894 0.00000
36 0.2389 0.00000
37 0.3044 0.00000
38 0.3466 0.00000
39 0.3549 0.00000
40 0.3793 0.00000
41 0.4200 0.00000
42 0.4864 0.00000
43 0.5103 0.00000
44 0.5564 0.00000
45 0.5675 0.00000
46 0.5885 0.00000
47 0.5887 0.00000
48 0.6529 0.00000
49 0.6777 0.00000
50 0.6929 0.00000
51 0.7486 0.00000
52 0.7674 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.393 -0.001 0.001 -0.012 -0.002 0.001 -0.023
27.393 38.233 -0.001 0.001 -0.017 -0.003 0.001 -0.032
-0.001 -0.001 4.354 0.001 0.000 8.123 0.001 0.000
0.001 0.001 0.001 4.355 0.001 0.001 8.124 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.002 -0.003 8.123 0.001 0.000 15.163 0.002 0.000
0.001 0.001 0.001 8.124 0.002 0.002 15.166 0.003
-0.023 -0.032 0.000 0.002 8.123 0.000 0.003 15.163
pseudopotential strength for first ion, spin component: 2
19.632 27.398 -0.002 0.002 -0.011 -0.003 0.003 -0.021
27.398 38.240 -0.002 0.003 -0.015 -0.004 0.005 -0.029
-0.002 -0.002 4.356 0.001 0.000 8.125 0.002 0.000
0.002 0.003 0.001 4.356 0.001 0.002 8.126 0.002
-0.011 -0.015 0.000 0.001 4.356 0.000 0.002 8.127
-0.003 -0.004 8.125 0.002 0.000 15.168 0.004 0.000
0.003 0.005 0.002 8.126 0.002 0.004 15.169 0.004
-0.021 -0.029 0.000 0.002 8.127 0.000 0.004 15.171
total augmentation occupancy for first ion, spin component: 1
11.830 -6.133 -0.334 0.831 -0.088 0.153 -0.375 0.032
-6.133 3.374 0.246 -0.588 0.142 -0.106 0.252 -0.043
-0.334 0.246 5.557 0.534 -0.185 -1.776 -0.261 0.081
0.831 -0.588 0.534 4.786 0.483 -0.260 -1.452 -0.218
-0.088 0.142 -0.185 0.483 6.126 0.082 -0.219 -1.989
0.153 -0.106 -1.776 -0.260 0.082 0.593 0.111 -0.036
-0.375 0.252 -0.261 -1.452 -0.219 0.111 0.462 0.095
0.032 -0.043 0.081 -0.218 -1.989 -0.036 0.095 0.675
total augmentation occupancy for first ion, spin component: 2
0.019 -0.016 0.008 -0.012 0.022 -0.003 0.003 -0.012
-0.016 0.009 -0.002 -0.002 -0.027 0.001 -0.000 0.010
0.008 -0.002 -0.006 -0.008 -0.001 -0.001 0.004 -0.000
-0.012 -0.002 -0.008 0.016 0.007 0.004 -0.009 -0.003
0.022 -0.027 -0.001 0.007 0.004 -0.000 -0.003 -0.013
-0.003 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.003 -0.013 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 929.22951 1873.78080 865.61033 104.08395 -226.65699 -152.21649
Hartree 1591.90623 2405.98441 1589.56988 94.31806 -189.16265 -134.44262
E(xc) -214.88324 -214.20470 -214.30780 -0.10145 0.13566 -0.02671
Local -3094.28185 -4841.38675 -3019.24249 -199.49718 408.31609 287.00039
n-local -86.65587 -88.89724 -91.53068 0.09329 -4.48518 0.48630
augment 14.32220 14.25207 14.55534 -0.18572 1.47099 0.09203
Kinetic 856.32077 846.31313 851.20364 1.35254 10.35985 -1.26019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0981015 -3.2141339 -3.1976347 0.0634766 -0.0222394 -0.3672769
in kB -0.4136423 -0.4291344 -0.4269315 0.0084751 -0.0029693 -0.0490369
external PRESSURE = -0.4232361 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.432E+02 0.432E+01 0.203E+02 0.473E+02 -.418E+01 -.200E+02 -.409E+01 -.919E-01 -.309E+00 0.195E-02 0.104E-02 -.112E-03
-.565E+02 0.334E+02 0.129E+03 0.541E+02 -.357E+02 -.127E+03 0.251E+01 0.216E+01 -.149E+01 0.136E-02 -.818E-03 0.558E-03
-.107E+03 -.162E+03 0.664E+02 0.108E+03 0.163E+03 -.661E+02 -.589E+00 -.725E+00 -.244E+00 0.249E-03 -.138E-02 -.114E-02
0.767E+02 0.196E+03 -.789E+02 -.783E+02 -.201E+03 0.826E+02 0.167E+01 0.537E+01 -.379E+01 -.579E-03 -.143E-02 0.250E-03
0.182E+02 0.299E+01 0.835E+00 -.183E+02 -.313E+01 -.831E+00 0.171E+00 0.178E+00 -.427E-01 0.325E-03 0.490E-05 -.199E-03
0.185E+03 -.127E+03 0.286E+02 -.190E+03 0.130E+03 -.310E+02 0.539E+01 -.285E+01 0.246E+01 0.143E-02 -.141E-02 0.133E-02
-.232E+02 0.321E+02 0.727E+02 0.241E+02 -.353E+02 -.773E+02 -.930E+00 0.312E+01 0.462E+01 0.137E-03 0.192E-03 0.569E-03
-.376E+02 -.428E+02 0.552E+02 0.401E+02 0.454E+02 -.598E+02 -.241E+01 -.252E+01 0.454E+01 -.147E-03 -.500E-03 0.513E-03
-.180E+02 -.618E+02 -.350E+02 0.175E+02 0.649E+02 0.397E+02 0.520E+00 -.317E+01 -.475E+01 0.348E-04 -.460E-03 -.548E-03
-.373E+02 0.732E+02 -.114E+02 0.415E+02 -.770E+02 0.117E+02 -.417E+01 0.379E+01 -.282E+00 0.440E-04 -.223E-03 -.111E-03
0.275E+02 0.133E+02 -.731E+02 -.286E+02 -.116E+02 0.783E+02 0.111E+01 -.178E+01 -.518E+01 0.657E-05 0.749E-04 0.763E-04
0.629E+02 0.532E+02 0.162E+02 -.675E+02 -.556E+02 -.183E+02 0.463E+01 0.247E+01 0.208E+01 0.270E-04 -.185E-03 -.173E-04
-.349E+02 0.299E+02 -.156E+01 0.395E+02 -.333E+02 0.179E+01 -.467E+01 0.343E+01 -.224E+00 0.912E-03 -.633E-03 0.217E-04
0.239E+02 -.112E+02 0.445E+02 -.263E+02 0.125E+02 -.496E+02 0.238E+01 -.132E+01 0.513E+01 -.409E-03 0.249E-03 -.990E-03
0.213E+02 -.209E+02 -.417E+02 -.233E+02 0.233E+02 0.466E+02 0.205E+01 -.245E+01 -.487E+01 -.358E-03 0.478E-03 0.931E-03
0.791E+02 0.195E+02 0.202E+01 -.834E+02 -.231E+02 -.211E+01 0.434E+01 0.355E+01 0.100E+00 0.207E-03 0.579E-04 0.165E-03
0.387E+02 -.680E+02 -.356E+02 -.401E+02 0.726E+02 0.388E+02 0.140E+01 -.450E+01 -.318E+01 0.117E-03 -.221E-03 0.122E-03
0.207E+02 -.426E+02 0.635E+02 -.198E+02 0.443E+02 -.686E+02 -.922E+00 -.174E+01 0.516E+01 0.264E-03 -.196E-03 0.113E-03
0.766E+02 0.122E+03 0.189E+03 -.839E+02 -.119E+03 -.222E+03 0.725E+01 -.233E+01 0.338E+02 -.170E-03 0.491E-02 0.179E-02
-.267E+03 0.769E+02 -.181E+03 0.295E+03 -.838E+02 0.198E+03 -.288E+02 0.696E+01 -.175E+02 -.141E-02 -.243E-02 0.179E-02
0.204E+02 -.120E+03 -.214E+03 -.728E+01 0.127E+03 0.245E+03 -.132E+02 -.713E+01 -.314E+02 0.219E-02 0.171E-02 0.537E-03
-----------------------------------------------------------------------------------------------
0.264E+02 -.423E+00 0.155E+02 -.355E-13 -.568E-13 0.000E+00 -.264E+02 0.426E+00 -.155E+02 0.618E-02 -.117E-02 0.565E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07219 10.05320 10.61483 0.078484 0.049852 -0.022673
6.91142 10.84386 9.14283 0.097032 -0.105062 -0.064896
7.35560 12.11177 9.19297 -0.050054 0.076829 0.099415
4.80132 7.69559 10.97509 0.055691 0.036722 -0.057975
24.48013 9.98655 9.67148 0.077262 0.044669 -0.039404
3.97351 11.77756 10.75861 0.009170 -0.009809 0.004707
7.09431 10.24423 8.24450 0.032965 -0.052711 0.000992
7.81483 12.59510 8.32699 0.016533 0.052683 -0.064821
7.25625 12.72311 10.09800 0.031253 -0.066425 -0.066824
5.61377 6.95402 11.03013 -0.033698 -0.032107 0.022777
4.58581 8.06099 11.99324 -0.039613 -0.033999 0.010163
3.89831 7.21697 10.56794 0.026287 0.017029 -0.002601
25.35726 9.34337 9.71363 -0.040251 -0.006232 0.003221
24.03512 10.23448 8.71015 -0.015904 -0.023677 0.011294
24.09767 10.44304 10.58097 -0.025387 -0.015013 0.017909
3.12422 11.07717 10.73978 -0.038899 -0.047204 0.003411
3.70201 12.64782 11.37027 -0.056438 0.056839 0.005215
4.16902 12.11873 9.72449 0.033740 -0.024836 0.073944
5.17803 8.76490 10.09716 -0.052912 0.039901 0.037567
7.38327 9.68389 11.51025 -0.073902 0.046231 -0.055831
5.12377 11.18277 11.35769 -0.031359 -0.003680 0.084410
-----------------------------------------------------------------------------------
total drift: 0.018802 0.001471 0.011552
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4788349650 eV
energy without entropy= -112.4759437317 energy(sigma->0) = -112.47787122
d Force = 0.2181244E-02[ 0.192E-02, 0.245E-02] d Energy = 0.2194901E-02-0.137E-04
d Force = 0.3747369E+00[ 0.384E+00, 0.366E+00] d Ewald = 0.3747371E+00-0.144E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002195 1 .order -0.002181 -0.002446 -0.001916
(g-gl).g = 0.105E-01 g.g = 0.105E-01 gl.gl = 0.126E-01
g(Force) = 0.105E-01 g(Stress)= 0.000E+00 ortho = 0.241E-03
gamma = 0.83092
trial = 0.22887
opt step = 0.91548 (harmonic = 1.05684) maximal distance =0.01899966
next E = -112.482288 (d E = -0.00565)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1920848E-02 (-0.3041485E+00)
number of electron 54.0000033 magnetization 1.8874976
augmentation part 2.3984979 magnetization 0.1878219
free energy = -0.112476904762E+03 energy without entropy= -0.112478457690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4008007E-02 (-0.7348098E-02)
number of electron 54.0000033 magnetization 1.8853779
augmentation part 2.4066796 magnetization 0.2829613
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3307
0.3307
free energy = -0.112480912769E+03 energy without entropy= -0.112467753119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9444731E-04 (-0.5148308E-03)
number of electron 54.0000033 magnetization 1.8848379
augmentation part 2.4012922 magnetization 0.2187638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
0.9251 0.3705
free energy = -0.112481007217E+03 energy without entropy= -0.112477581483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5835203E-03 (-0.1482501E-03)
number of electron 54.0000033 magnetization 1.8861546
augmentation part 2.3984406 magnetization 0.1868515
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
1.4383 0.5543 0.5543
free energy = -0.112481590737E+03 energy without entropy= -0.112483135247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5337278E-03 (-0.2366270E-03)
number of electron 54.0000033 magnetization 1.8846124
augmentation part 2.4053218 magnetization 0.2765060
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9558
2.1464 0.8556 0.4105 0.4105
free energy = -0.112482124465E+03 energy without entropy= -0.112470019830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.9910718E-03 (-0.1073122E-03)
number of electron 54.0000033 magnetization 1.8848148
augmentation part 2.4002877 magnetization 0.2043959
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9228
2.1641 0.8196 0.8196 0.4053 0.4053
free energy = -0.112481133393E+03 energy without entropy= -0.112479651771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9198432E-03 (-0.1967648E-04)
number of electron 54.0000033 magnetization 1.8847711
augmentation part 2.4004683 magnetization 0.2093053
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
2.2166 0.9786 0.9786 0.4053 0.4053 0.6708
free energy = -0.112482053236E+03 energy without entropy= -0.112479734096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9841408E-04 (-0.5187513E-05)
number of electron 54.0000033 magnetization 1.8847057
augmentation part 2.4005657 magnetization 0.2114297
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9811
2.2193 1.1771 1.1771 0.4058 0.4058 0.8173 0.6655
free energy = -0.112482151650E+03 energy without entropy= -0.112479523572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 9) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3317638E-04 (-0.1104185E-05)
number of electron 54.0000033 magnetization 1.8846248
augmentation part 2.4006872 magnetization 0.2122484
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
2.1416 1.6236 1.6236 0.4058 0.4058 0.8086 0.8086 0.6793
free energy = -0.112482184826E+03 energy without entropy= -0.112479434185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 10) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5100890E-04 (-0.8696623E-06)
number of electron 54.0000033 magnetization 1.8845432
augmentation part 2.4007146 magnetization 0.2123056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
2.3248 1.7261 1.7261 0.9045 0.9045 0.4059 0.4059 0.7519 0.6486
free energy = -0.112482235835E+03 energy without entropy= -0.112479481117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5323623E-04 (-0.6772666E-06)
number of electron 54.0000033 magnetization 1.8845304
augmentation part 2.4006532 magnetization 0.2120565
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
2.4373 1.7111 1.7111 1.0682 1.0682 0.4058 0.4058 0.7653 0.7653 0.6284
free energy = -0.112482289072E+03 energy without entropy= -0.112479581664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1691135E-04 (-0.5696025E-06)
number of electron 54.0000033 magnetization 1.8845162
augmentation part 2.4007280 magnetization 0.2129276
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
2.4314 1.6639 1.6639 0.9817 0.9817 0.9951 0.9951 0.4058 0.4058 0.6790
0.6329
free energy = -0.112482305983E+03 energy without entropy= -0.112479453603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9242332E-05 (-0.8071145E-07)
number of electron 54.0000033 magnetization 1.8845162
augmentation part 2.4007280 magnetization 0.2129276
free energy = -0.112482315225E+03 energy without entropy= -0.112479373006E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6602 2 -58.9803 3 -59.3142 4 -59.5782 5 -59.0631
6 -59.5721 7 -42.3430 8 -42.4499 9 -42.3311 10 -41.7791
11 -41.9018 12 -41.8673 13 -42.5490 14 -42.5434 15 -42.5368
16 -41.8322 17 -41.8783 18 -41.8594 19 -80.3572 20 -79.7823
21 -80.3199
E-fermi : -5.7326 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 -25.3289 1.00000
2 -24.8200 1.00000
3 -23.1930 1.00000
4 -19.2079 1.00000
5 -17.2958 1.00000
6 -16.9087 1.00000
7 -16.6556 1.00000
8 -14.4723 1.00000
9 -12.7795 1.00000
10 -11.8349 1.00000
11 -11.5459 1.00000
12 -10.9061 1.00000
13 -10.8544 1.00000
14 -10.6095 1.00000
15 -10.6028 1.00000
16 -10.6022 1.00000
17 -10.5084 1.00000
18 -10.1587 1.00000
19 -9.2663 1.00000
20 -8.4550 1.00000
21 -7.9490 1.00000
22 -7.5837 1.00000
23 -7.3137 1.00000
24 -7.0025 1.00000
25 -6.7970 1.00000
26 -6.6719 1.00000
27 -6.3305 1.00010
28 -5.8628 0.94170
29 -1.8557 -0.00000
30 -0.6268 -0.00000
31 -0.4622 -0.00000
32 -0.1571 0.00000
33 -0.0945 0.00000
34 0.1023 0.00000
35 0.1353 0.00000
36 0.2089 0.00000
37 0.2452 0.00000
38 0.2607 0.00000
39 0.2830 0.00000
40 0.3340 0.00000
41 0.3591 0.00000
42 0.4102 0.00000
43 0.4643 0.00000
44 0.4935 0.00000
45 0.5280 0.00000
46 0.5461 0.00000
47 0.5539 0.00000
48 0.6075 0.00000
49 0.6203 0.00000
50 0.6544 0.00000
51 0.7042 0.00000
52 0.7214 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2943 1.00000
2 -24.8011 1.00000
3 -22.1658 1.00000
4 -19.0659 1.00000
5 -16.8926 1.00000
6 -16.6506 1.00000
7 -16.3655 1.00000
8 -14.3649 1.00000
9 -12.7338 1.00000
10 -11.7962 1.00000
11 -11.4909 1.00000
12 -10.8849 1.00000
13 -10.8325 1.00000
14 -10.5844 1.00000
15 -10.5013 1.00000
16 -10.3753 1.00000
17 -10.3679 1.00000
18 -10.0784 1.00000
19 -8.9086 1.00000
20 -7.9863 1.00000
21 -7.7053 1.00000
22 -7.2529 1.00000
23 -7.1343 1.00000
24 -6.7013 1.00000
25 -6.6197 1.00000
26 -6.1697 1.00419
27 -5.6001 0.05401
28 -3.2644 -0.00000
29 -1.6309 -0.00000
30 -0.4809 -0.00000
31 -0.3461 0.00000
32 -0.1226 0.00000
33 -0.0508 0.00000
34 0.1350 0.00000
35 0.1943 0.00000
36 0.2457 0.00000
37 0.3017 0.00000
38 0.3378 0.00000
39 0.3542 0.00000
40 0.3766 0.00000
41 0.4231 0.00000
42 0.4987 0.00000
43 0.5187 0.00000
44 0.5604 0.00000
45 0.5738 0.00000
46 0.5962 0.00000
47 0.6016 0.00000
48 0.6504 0.00000
49 0.6720 0.00000
50 0.6958 0.00000
51 0.7553 0.00000
52 0.7663 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.628 27.392 -0.001 0.000 -0.012 -0.001 0.001 -0.023
27.392 38.232 -0.001 0.001 -0.017 -0.001 0.001 -0.032
-0.001 -0.001 4.354 0.001 0.000 8.122 0.001 0.000
0.000 0.001 0.001 4.355 0.001 0.001 8.124 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.001 -0.001 8.122 0.001 0.000 15.163 0.002 0.000
0.001 0.001 0.001 8.124 0.002 0.002 15.165 0.003
-0.023 -0.032 0.000 0.002 8.123 0.000 0.003 15.163
pseudopotential strength for first ion, spin component: 2
19.632 27.398 -0.001 0.002 -0.011 -0.002 0.003 -0.020
27.398 38.239 -0.002 0.002 -0.015 -0.003 0.005 -0.028
-0.001 -0.002 4.355 0.001 0.000 8.125 0.002 0.000
0.002 0.002 0.001 4.356 0.001 0.002 8.126 0.002
-0.011 -0.015 0.000 0.001 4.356 0.000 0.002 8.127
-0.002 -0.003 8.125 0.002 0.000 15.168 0.004 0.000
0.003 0.005 0.002 8.126 0.002 0.004 15.168 0.004
-0.020 -0.028 0.000 0.002 8.127 0.000 0.004 15.170
total augmentation occupancy for first ion, spin component: 1
11.812 -6.122 -0.338 0.843 -0.114 0.155 -0.380 0.043
-6.122 3.367 0.249 -0.597 0.159 -0.107 0.255 -0.050
-0.338 0.249 5.551 0.518 -0.197 -1.774 -0.255 0.085
0.843 -0.597 0.518 4.795 0.449 -0.254 -1.454 -0.207
-0.114 0.159 -0.197 0.449 6.105 0.086 -0.208 -1.981
0.155 -0.107 -1.774 -0.254 0.086 0.592 0.109 -0.037
-0.380 0.255 -0.255 -1.454 -0.208 0.109 0.463 0.091
0.043 -0.050 0.085 -0.207 -1.981 -0.037 0.091 0.672
total augmentation occupancy for first ion, spin component: 2
0.016 -0.014 0.007 -0.011 0.021 -0.002 0.003 -0.012
-0.014 0.008 -0.001 -0.002 -0.026 0.001 -0.000 0.010
0.007 -0.001 -0.007 -0.007 -0.001 -0.001 0.004 -0.000
-0.011 -0.002 -0.007 0.014 0.006 0.004 -0.009 -0.002
0.021 -0.026 -0.001 0.006 0.003 -0.000 -0.003 -0.012
-0.002 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.002 -0.012 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 930.23249 1873.15372 864.00399 102.74216 -225.82058 -154.36371
Hartree 1592.07207 2405.03193 1589.16459 94.24824 -188.34702 -135.30704
E(xc) -214.89342 -214.21209 -214.33218 -0.10613 0.13909 -0.02631
Local -3095.09398 -4839.62699 -3017.69877 -198.21790 406.69453 289.90689
n-local -86.72240 -88.95574 -91.62954 0.11296 -4.52186 0.37580
augment 14.30233 14.24224 14.60066 -0.19922 1.47661 0.10826
Kinetic 856.18626 845.97454 851.91046 1.24370 10.41421 -0.98287
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9725028 -3.4482447 -3.0366430 -0.1761870 0.0349784 -0.2889856
in kB -0.3968731 -0.4603916 -0.4054367 -0.0235236 0.0046701 -0.0385838
external PRESSURE = -0.4209005 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.333E+01 0.208E+02 0.482E+02 -.327E+01 -.205E+02 -.401E+01 -.131E+00 -.287E+00 -.158E-02 -.943E-03 -.171E-02
-.572E+02 0.334E+02 0.128E+03 0.549E+02 -.355E+02 -.127E+03 0.245E+01 0.226E+01 -.147E+01 0.294E-03 -.115E-02 -.133E-02
-.106E+03 -.162E+03 0.673E+02 0.106E+03 0.162E+03 -.670E+02 -.537E+00 -.805E+00 -.259E+00 0.954E-03 0.686E-03 -.473E-03
0.761E+02 0.196E+03 -.777E+02 -.777E+02 -.201E+03 0.814E+02 0.162E+01 0.540E+01 -.376E+01 0.579E-04 0.338E-03 -.213E-02
0.182E+02 0.288E+01 0.795E+00 -.184E+02 -.299E+01 -.768E+00 0.140E+00 0.191E+00 -.172E-01 -.154E-03 -.210E-03 -.515E-04
0.185E+03 -.127E+03 0.281E+02 -.191E+03 0.130E+03 -.305E+02 0.542E+01 -.280E+01 0.245E+01 -.887E-03 -.445E-04 -.118E-03
-.231E+02 0.325E+02 0.725E+02 0.241E+02 -.357E+02 -.771E+02 -.921E+00 0.316E+01 0.461E+01 0.155E-03 -.398E-03 -.330E-03
-.382E+02 -.422E+02 0.550E+02 0.406E+02 0.447E+02 -.595E+02 -.247E+01 -.247E+01 0.450E+01 0.320E-03 0.854E-04 -.187E-03
-.175E+02 -.620E+02 -.346E+02 0.170E+02 0.652E+02 0.393E+02 0.558E+00 -.321E+01 -.475E+01 0.118E-03 0.227E-03 0.238E-04
-.373E+02 0.733E+02 -.112E+02 0.415E+02 -.771E+02 0.115E+02 -.417E+01 0.382E+01 -.283E+00 -.801E-04 -.433E-04 -.405E-03
0.278E+02 0.139E+02 -.730E+02 -.290E+02 -.121E+02 0.782E+02 0.116E+01 -.172E+01 -.519E+01 -.105E-03 -.770E-04 -.335E-03
0.627E+02 0.532E+02 0.168E+02 -.673E+02 -.557E+02 -.189E+02 0.461E+01 0.247E+01 0.212E+01 0.139E-03 0.185E-04 -.264E-03
-.350E+02 0.300E+02 -.160E+01 0.398E+02 -.335E+02 0.184E+01 -.472E+01 0.346E+01 -.231E+00 -.691E-03 0.437E-03 -.362E-04
0.240E+02 -.113E+02 0.446E+02 -.264E+02 0.126E+02 -.498E+02 0.240E+01 -.133E+01 0.517E+01 0.290E-03 -.211E-03 0.687E-03
0.213E+02 -.209E+02 -.418E+02 -.234E+02 0.233E+02 0.467E+02 0.206E+01 -.245E+01 -.489E+01 0.246E-03 -.358E-03 -.657E-03
0.789E+02 0.201E+02 0.193E+01 -.832E+02 -.237E+02 -.203E+01 0.429E+01 0.361E+01 0.998E-01 -.124E-03 0.304E-04 -.237E-05
0.393E+02 -.678E+02 -.354E+02 -.408E+02 0.724E+02 0.385E+02 0.147E+01 -.450E+01 -.315E+01 -.210E-03 0.423E-04 -.562E-05
0.208E+02 -.425E+02 0.636E+02 -.199E+02 0.443E+02 -.687E+02 -.932E+00 -.173E+01 0.517E+01 -.115E-03 -.256E-04 0.145E-04
0.775E+02 0.121E+03 0.186E+03 -.850E+02 -.118E+03 -.220E+03 0.742E+01 -.275E+01 0.334E+02 -.944E-03 -.815E-03 -.151E-02
-.266E+03 0.775E+02 -.181E+03 0.295E+03 -.847E+02 0.198E+03 -.286E+02 0.727E+01 -.175E+02 0.961E-03 -.584E-03 -.997E-03
0.187E+02 -.122E+03 -.214E+03 -.539E+01 0.129E+03 0.246E+03 -.133E+02 -.725E+01 -.315E+02 -.121E-02 0.108E-02 -.606E-03
-----------------------------------------------------------------------------------------------
0.261E+02 -.487E+00 0.159E+02 -.639E-13 0.000E+00 0.568E-13 -.260E+02 0.489E+00 -.158E+02 -.257E-02 -.192E-02 -.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07460 10.06442 10.61629 0.086466 -0.075184 0.014358
6.91515 10.84212 9.14059 0.103648 0.119824 -0.017160
7.35611 12.11550 9.18560 -0.038470 -0.117399 0.001312
4.80022 7.69644 10.97281 -0.008072 0.050896 -0.055915
24.48080 9.98632 9.67076 0.025504 0.082855 0.009058
3.97322 11.77617 10.76510 -0.007071 -0.020726 -0.020142
7.09657 10.23761 8.24649 0.060203 -0.056288 -0.018839
7.82908 12.59195 8.32075 -0.029504 0.029969 -0.019013
7.24979 12.73123 10.08533 0.024477 -0.048849 -0.035501
5.60989 6.95357 11.02690 0.024537 -0.030005 0.006994
4.57593 8.04880 11.99314 -0.029787 -0.012624 0.020903
3.90096 7.21755 10.55757 0.019748 0.024209 -0.012356
25.35459 9.34489 9.71348 0.062952 -0.081751 0.005540
24.03594 10.23361 8.71234 -0.052433 -0.003638 -0.075516
24.09805 10.44184 10.57919 -0.039414 0.002774 0.054312
3.13250 11.06561 10.74638 -0.049551 -0.036837 -0.000369
3.68988 12.64620 11.37185 -0.036627 0.045758 0.020085
4.16944 12.11485 9.73118 0.013078 -0.007415 0.047400
5.17407 8.77575 10.10723 -0.032104 0.030485 0.030895
7.38248 9.68285 11.51484 -0.089395 0.071916 -0.070015
5.12850 11.19181 11.36315 -0.008184 0.032031 0.113968
-----------------------------------------------------------------------------------
total drift: 0.012103 -0.000541 0.011525
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4823152253 eV
energy without entropy= -112.4793730063 energy(sigma->0) = -112.48133449
d Force = 0.3466328E-02[ 0.118E-02, 0.575E-02] d Energy = 0.3480260E-02-0.139E-04
d Force = 0.1230359E+01[ 0.131E+01, 0.115E+01] d Ewald = 0.1230371E+01-0.123E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1866478E-03 (-0.2044494E-01)
number of electron 54.0000026 magnetization 1.8849850
augmentation part 2.4003579 magnetization 0.2063574
free energy = -0.112482119335E+03 energy without entropy= -0.112480432179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2326275E-03 (-0.4901983E-03)
number of electron 54.0000026 magnetization 1.8844384
augmentation part 2.4023479 magnetization 0.2307335
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3375
0.3375
free energy = -0.112482351963E+03 energy without entropy= -0.112476727328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2704411E-04 (-0.3444259E-04)
number of electron 54.0000026 magnetization 1.8842131
augmentation part 2.4011078 magnetization 0.2161223
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
0.9247 0.4017
free energy = -0.112482379007E+03 energy without entropy= -0.112479146752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3812454E-04 (-0.1112597E-04)
number of electron 54.0000026 magnetization 1.8845886
augmentation part 2.4002055 magnetization 0.2048963
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
1.3360 0.5535 0.5535
free energy = -0.112482417131E+03 energy without entropy= -0.112480908365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3939402E-04 (-0.1717899E-04)
number of electron 54.0000026 magnetization 1.8841445
augmentation part 2.4020879 magnetization 0.2292451
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
2.1371 0.8528 0.4135 0.4135
free energy = -0.112482456525E+03 energy without entropy= -0.112477111407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.6294489E-04 (-0.7377745E-05)
number of electron 54.0000026 magnetization 1.8841659
augmentation part 2.4008567 magnetization 0.2117264
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9244
2.1588 0.8202 0.8202 0.4114 0.4114
free energy = -0.112482393580E+03 energy without entropy= -0.112479756582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7298169E-04 (-0.1433191E-05)
number of electron 54.0000026 magnetization 1.8841345
augmentation part 2.4008510 magnetization 0.2123778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
2.1892 0.9660 0.9660 0.4093 0.4093 0.6645
free energy = -0.112482466562E+03 energy without entropy= -0.112479710237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1411070E-04 (-0.3547942E-06)
number of electron 54.0000026 magnetization 1.8841050
augmentation part 2.4008720 magnetization 0.2127225
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9842
2.1832 1.1994 1.1994 0.4105 0.4105 0.8194 0.6672
free energy = -0.112482480673E+03 energy without entropy= -0.112479674431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 9) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.7013593E-05 (-0.8774903E-07)
number of electron 54.0000026 magnetization 1.8841050
augmentation part 2.4008720 magnetization 0.2127225
free energy = -0.112482487686E+03 energy without entropy= -0.112479646757E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6603 2 -58.9795 3 -59.3155 4 -59.5759 5 -59.0627
6 -59.5718 7 -42.3444 8 -42.4440 9 -42.3350 10 -41.7804
11 -41.8981 12 -41.8637 13 -42.5577 14 -42.5499 15 -42.5395
16 -41.8315 17 -41.8790 18 -41.8607 19 -80.3563 20 -79.7841
21 -80.3205
E-fermi : -5.7339 XC(G=0): -0.2682 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3293 1.00000
2 -24.8198 1.00000
3 -23.1931 1.00000
4 -19.2014 1.00000
5 -17.3018 1.00000
6 -16.9091 1.00000
7 -16.6556 1.00000
8 -14.4738 1.00000
9 -12.7801 1.00000
10 -11.8340 1.00000
11 -11.5444 1.00000
12 -10.9036 1.00000
13 -10.8542 1.00000
14 -10.6162 1.00000
15 -10.6052 1.00000
16 -10.6033 1.00000
17 -10.5072 1.00000
18 -10.1587 1.00000
19 -9.2675 1.00000
20 -8.4582 1.00000
21 -7.9459 1.00000
22 -7.5801 1.00000
23 -7.3150 1.00000
24 -7.0023 1.00000
25 -6.7946 1.00000
26 -6.6730 1.00000
27 -6.3314 1.00010
28 -5.8643 0.94189
29 -1.8599 -0.00000
30 -0.6272 -0.00000
31 -0.4624 -0.00000
32 -0.1578 0.00000
33 -0.0931 0.00000
34 0.1022 0.00000
35 0.1356 0.00000
36 0.2098 0.00000
37 0.2430 0.00000
38 0.2591 0.00000
39 0.2848 0.00000
40 0.3361 0.00000
41 0.3603 0.00000
42 0.4100 0.00000
43 0.4657 0.00000
44 0.4959 0.00000
45 0.5267 0.00000
46 0.5464 0.00000
47 0.5572 0.00000
48 0.6075 0.00000
49 0.6208 0.00000
50 0.6530 0.00000
51 0.7044 0.00000
52 0.7195 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2945 1.00000
2 -24.8005 1.00000
3 -22.1638 1.00000
4 -19.0603 1.00000
5 -16.8930 1.00000
6 -16.6505 1.00000
7 -16.3718 1.00000
8 -14.3674 1.00000
9 -12.7346 1.00000
10 -11.7957 1.00000
11 -11.4896 1.00000
12 -10.8827 1.00000
13 -10.8319 1.00000
14 -10.5848 1.00000
15 -10.5000 1.00000
16 -10.3818 1.00000
17 -10.3708 1.00000
18 -10.0793 1.00000
19 -8.9104 1.00000
20 -7.9860 1.00000
21 -7.7033 1.00000
22 -7.2496 1.00000
23 -7.1332 1.00000
24 -6.7009 1.00000
25 -6.6170 1.00000
26 -6.1700 1.00428
27 -5.6013 0.05373
28 -3.2662 -0.00000
29 -1.6358 -0.00000
30 -0.4788 -0.00000
31 -0.3365 0.00000
32 -0.1224 0.00000
33 -0.0493 0.00000
34 0.1351 0.00000
35 0.1910 0.00000
36 0.2452 0.00000
37 0.3026 0.00000
38 0.3450 0.00000
39 0.3570 0.00000
40 0.3795 0.00000
41 0.4238 0.00000
42 0.4990 0.00000
43 0.5182 0.00000
44 0.5609 0.00000
45 0.5722 0.00000
46 0.5939 0.00000
47 0.5964 0.00000
48 0.6503 0.00000
49 0.6735 0.00000
50 0.6924 0.00000
51 0.7554 0.00000
52 0.7680 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.628 27.392 -0.000 0.000 -0.012 -0.001 0.001 -0.023
27.392 38.232 -0.001 0.001 -0.017 -0.001 0.001 -0.031
-0.000 -0.001 4.354 0.001 0.000 8.122 0.001 0.000
0.000 0.001 0.001 4.355 0.001 0.001 8.124 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.001 -0.001 8.122 0.001 0.000 15.163 0.002 0.000
0.001 0.001 0.001 8.124 0.002 0.002 15.165 0.004
-0.023 -0.031 0.000 0.002 8.123 0.000 0.004 15.163
pseudopotential strength for first ion, spin component: 2
19.632 27.397 -0.001 0.002 -0.011 -0.002 0.003 -0.020
27.397 38.239 -0.001 0.002 -0.015 -0.003 0.004 -0.028
-0.001 -0.001 4.355 0.001 0.000 8.125 0.002 0.000
0.002 0.002 0.001 4.356 0.001 0.002 8.125 0.002
-0.011 -0.015 0.000 0.001 4.356 0.000 0.002 8.127
-0.002 -0.003 8.125 0.002 0.000 15.168 0.004 0.000
0.003 0.004 0.002 8.125 0.002 0.004 15.168 0.004
-0.020 -0.028 0.000 0.002 8.127 0.000 0.004 15.170
total augmentation occupancy for first ion, spin component: 1
11.807 -6.118 -0.339 0.846 -0.121 0.156 -0.381 0.046
-6.118 3.365 0.250 -0.599 0.163 -0.108 0.256 -0.052
-0.339 0.250 5.549 0.514 -0.201 -1.774 -0.254 0.086
0.846 -0.599 0.514 4.798 0.440 -0.253 -1.455 -0.204
-0.121 0.163 -0.201 0.440 6.099 0.087 -0.205 -1.979
0.156 -0.108 -1.774 -0.253 0.087 0.592 0.108 -0.038
-0.381 0.256 -0.254 -1.455 -0.205 0.108 0.463 0.090
0.046 -0.052 0.086 -0.204 -1.979 -0.038 0.090 0.672
total augmentation occupancy for first ion, spin component: 2
0.015 -0.014 0.007 -0.011 0.021 -0.002 0.003 -0.012
-0.014 0.008 -0.001 -0.002 -0.026 0.001 -0.000 0.010
0.007 -0.001 -0.007 -0.007 -0.001 -0.001 0.003 -0.000
-0.011 -0.002 -0.007 0.013 0.006 0.003 -0.009 -0.002
0.021 -0.026 -0.001 0.006 0.002 -0.000 -0.003 -0.012
-0.002 0.001 -0.001 0.003 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.003 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.002 -0.012 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 930.48354 1872.98596 863.57575 102.38947 -225.58925 -154.91743
Hartree 1592.10312 2404.74510 1589.01721 94.22880 -188.11888 -135.53067
E(xc) -214.89526 -214.21348 -214.33747 -0.10745 0.14002 -0.02631
Local -3095.28436 -4839.13058 -3017.24431 -197.88305 406.23992 290.65872
n-local -86.73917 -88.96980 -91.65498 0.11857 -4.53294 0.34658
augment 14.29672 14.23882 14.61281 -0.20316 1.47866 0.11236
Kinetic 856.14715 845.88034 852.08656 1.21645 10.42997 -0.91210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9441121 -3.5194843 -3.0002741 -0.2403834 0.0474997 -0.2688530
in kB -0.3930825 -0.4699032 -0.4005809 -0.0320947 0.0063419 -0.0358958
external PRESSURE = -0.4211889 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.444E+02 0.307E+01 0.210E+02 0.485E+02 -.304E+01 -.207E+02 -.399E+01 -.146E+00 -.281E+00 0.255E-02 0.886E-03 -.815E-04
-.574E+02 0.334E+02 0.128E+03 0.551E+02 -.355E+02 -.127E+03 0.243E+01 0.228E+01 -.146E+01 0.150E-02 -.675E-03 0.620E-03
-.106E+03 -.161E+03 0.675E+02 0.106E+03 0.162E+03 -.672E+02 -.524E+00 -.826E+00 -.262E+00 0.407E-03 -.126E-02 -.838E-03
0.760E+02 0.196E+03 -.773E+02 -.776E+02 -.201E+03 0.810E+02 0.161E+01 0.540E+01 -.375E+01 0.228E-04 -.992E-03 -.805E-04
0.182E+02 0.285E+01 0.785E+00 -.184E+02 -.296E+01 -.752E+00 0.132E+00 0.195E+00 -.106E-01 0.151E-03 -.798E-04 -.160E-03
0.186E+03 -.127E+03 0.279E+02 -.191E+03 0.130E+03 -.304E+02 0.543E+01 -.278E+01 0.245E+01 0.146E-02 -.905E-03 0.846E-03
-.231E+02 0.326E+02 0.724E+02 0.241E+02 -.358E+02 -.771E+02 -.918E+00 0.317E+01 0.461E+01 0.189E-03 0.168E-03 0.492E-03
-.383E+02 -.421E+02 0.549E+02 0.408E+02 0.446E+02 -.594E+02 -.249E+01 -.245E+01 0.449E+01 -.977E-04 -.438E-03 0.457E-03
-.174E+02 -.621E+02 -.345E+02 0.168E+02 0.653E+02 0.392E+02 0.568E+00 -.322E+01 -.475E+01 0.974E-04 -.411E-03 -.456E-03
-.373E+02 0.733E+02 -.111E+02 0.415E+02 -.772E+02 0.114E+02 -.416E+01 0.382E+01 -.283E+00 0.165E-03 -.138E-03 -.160E-03
0.279E+02 0.140E+02 -.730E+02 -.291E+02 -.123E+02 0.782E+02 0.117E+01 -.170E+01 -.520E+01 0.115E-03 0.115E-03 0.232E-04
0.626E+02 0.532E+02 0.170E+02 -.672E+02 -.557E+02 -.191E+02 0.460E+01 0.248E+01 0.213E+01 0.920E-04 -.140E-03 -.879E-04
-.351E+02 0.300E+02 -.161E+01 0.399E+02 -.336E+02 0.185E+01 -.473E+01 0.347E+01 -.232E+00 0.866E-03 -.657E-03 0.270E-04
0.240E+02 -.113E+02 0.446E+02 -.265E+02 0.126E+02 -.499E+02 0.241E+01 -.134E+01 0.518E+01 -.445E-03 0.227E-03 -.984E-03
0.213E+02 -.209E+02 -.418E+02 -.234E+02 0.234E+02 0.468E+02 0.206E+01 -.245E+01 -.489E+01 -.389E-03 0.451E-03 0.925E-03
0.788E+02 0.202E+02 0.191E+01 -.832E+02 -.239E+02 -.201E+01 0.428E+01 0.362E+01 0.996E-01 0.228E-03 0.102E-03 0.861E-04
0.395E+02 -.678E+02 -.353E+02 -.410E+02 0.723E+02 0.384E+02 0.148E+01 -.450E+01 -.314E+01 0.157E-03 -.108E-03 0.656E-04
0.208E+02 -.425E+02 0.636E+02 -.199E+02 0.442E+02 -.688E+02 -.935E+00 -.172E+01 0.518E+01 0.310E-03 -.119E-03 0.459E-04
0.777E+02 0.120E+03 0.186E+03 -.852E+02 -.117E+03 -.219E+03 0.746E+01 -.286E+01 0.333E+02 0.766E-03 0.451E-02 0.116E-02
-.266E+03 0.777E+02 -.181E+03 0.294E+03 -.850E+02 0.198E+03 -.286E+02 0.735E+01 -.176E+02 -.761E-03 -.180E-02 0.101E-02
0.182E+02 -.122E+03 -.215E+03 -.490E+01 0.130E+03 0.246E+03 -.133E+02 -.728E+01 -.315E+02 0.277E-02 0.150E-02 0.976E-04
-----------------------------------------------------------------------------------------------
0.260E+02 -.503E+00 0.159E+02 -.711E-13 0.000E+00 0.114E-12 -.260E+02 0.500E+00 -.159E+02 0.101E-01 0.237E-03 0.301E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07522 10.06733 10.61667 0.087470 -0.109810 0.024449
6.91612 10.84167 9.14001 0.104264 0.177685 -0.004916
7.35625 12.11647 9.18369 -0.034669 -0.167837 -0.024047
4.79994 7.69666 10.97222 -0.025258 0.055569 -0.054918
24.48097 9.98626 9.67057 0.011771 0.092980 0.021553
3.97315 11.77581 10.76678 -0.010986 -0.021391 -0.023680
7.09716 10.23589 8.24701 0.067332 -0.057393 -0.024375
7.83278 12.59114 8.31913 -0.041940 0.024326 -0.007112
7.24812 12.73334 10.08205 0.022816 -0.044203 -0.027725
5.60889 6.95345 11.02607 0.039701 -0.029159 0.002665
4.57337 8.04565 11.99312 -0.027075 -0.007247 0.022300
3.90165 7.21771 10.55488 0.018481 0.026561 -0.015060
25.35390 9.34529 9.71345 0.089145 -0.100789 0.005866
24.03615 10.23338 8.71291 -0.061556 0.001512 -0.097501
24.09815 10.44153 10.57873 -0.042672 0.007031 0.062469
3.13465 11.06261 10.74809 -0.051835 -0.033506 -0.001624
3.68673 12.64578 11.37225 -0.031273 0.042364 0.023232
4.16955 12.11385 9.73291 0.007701 -0.002817 0.040242
5.17305 8.77856 10.10985 -0.026345 0.026827 0.031447
7.38228 9.68259 11.51603 -0.092194 0.078386 -0.074336
5.12972 11.19416 11.36456 -0.002878 0.040911 0.121072
-----------------------------------------------------------------------------------
total drift: 0.010580 -0.003173 0.017296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4824876865 eV
energy without entropy= -112.4796467574 energy(sigma->0) = -112.48154071
d Force = 0.1505480E-03[-0.570E-05, 0.307E-03] d Energy = 0.1724612E-03-0.219E-04
d Force = 0.3449177E+00[ 0.350E+00, 0.340E+00] d Ewald = 0.3449180E+00-0.349E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5930135E-03 (-0.1089536E+00)
number of electron 54.0000011 magnetization 1.8810291
augmentation part 2.4030350 magnetization 0.2505250
free energy = -0.112483073686E+03 energy without entropy= -0.112474450578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.9781928E-03 (-0.2915909E-02)
number of electron 54.0000010 magnetization 1.8824855
augmentation part 2.3966791 magnetization 0.1594475
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3155
0.3155
free energy = -0.112482095494E+03 energy without entropy= -0.112489507741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1548928E-02 (-0.3369507E-03)
number of electron 54.0000011 magnetization 1.8835618
augmentation part 2.3996444 magnetization 0.1913418
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
0.6588 0.5868
free energy = -0.112483644422E+03 energy without entropy= -0.112484454903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8964960E-03 (-0.1855569E-03)
number of electron 54.0000011 magnetization 1.8822483
augmentation part 2.4051024 magnetization 0.2635377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
1.1069 0.4321 0.4321
free energy = -0.112484540918E+03 energy without entropy= -0.112474343237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4613768E-03 (-0.9462031E-04)
number of electron 54.0000011 magnetization 1.8826009
augmentation part 2.4003050 magnetization 0.1989396
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9389
2.0888 0.8633 0.4016 0.4016
free energy = -0.112484079541E+03 energy without entropy= -0.112483615530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5249967E-03 (-0.2733013E-04)
number of electron 54.0000011 magnetization 1.8824107
augmentation part 2.4013848 magnetization 0.2165079
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9130
2.2201 0.8143 0.7328 0.3989 0.3989
free energy = -0.112484604538E+03 energy without entropy= -0.112481171855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9171095E-04 (-0.4569981E-05)
number of electron 54.0000011 magnetization 1.8822945
augmentation part 2.4014400 magnetization 0.2156956
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9064
2.2030 0.3982 0.3982 0.8817 0.8817 0.6754
free energy = -0.112484696248E+03 energy without entropy= -0.112481416137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4130858E-04 (-0.1139230E-05)
number of electron 54.0000011 magnetization 1.8822380
augmentation part 2.4013839 magnetization 0.2146366
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9481
2.2042 1.0882 1.0882 0.3985 0.3985 0.7863 0.6731
free energy = -0.112484737557E+03 energy without entropy= -0.112481660070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1621238E-04 (-0.2938513E-06)
number of electron 54.0000011 magnetization 1.8820848
augmentation part 2.4013565 magnetization 0.2141256
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
2.2086 1.5579 1.5579 0.3984 0.3984 0.8143 0.8143 0.6662
free energy = -0.112484753769E+03 energy without entropy= -0.112481724110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3101104E-04 (-0.3549769E-06)
number of electron 54.0000011 magnetization 1.8819626
augmentation part 2.4013499 magnetization 0.2140236
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0750
2.3655 1.7114 1.7114 0.3984 0.3984 0.8584 0.8584 0.7250 0.6480
free energy = -0.112484784780E+03 energy without entropy= -0.112481755206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1983189E-04 (-0.1991249E-06)
number of electron 54.0000011 magnetization 1.8819259
augmentation part 2.4013538 magnetization 0.2138578
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0608
2.4012 1.6363 1.6363 0.3984 0.3984 0.9697 0.9697 0.7860 0.7860 0.6262
free energy = -0.112484804612E+03 energy without entropy= -0.112481815841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5033706E-05 (-0.1132802E-06)
number of electron 54.0000011 magnetization 1.8819259
augmentation part 2.4013538 magnetization 0.2138578
free energy = -0.112484809646E+03 energy without entropy= -0.112481833947E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6585 2 -58.9770 3 -59.3071 4 -59.5738 5 -59.0767
6 -59.5633 7 -42.3298 8 -42.4187 9 -42.3262 10 -41.7657
11 -41.8805 12 -41.8618 13 -42.5586 14 -42.5563 15 -42.5533
16 -41.8179 17 -41.8606 18 -41.8645 19 -80.3600 20 -79.7864
21 -80.3064
E-fermi : -5.7438 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 -25.3240 1.00000
2 -24.8137 1.00000
3 -23.2067 1.00000
4 -19.2151 1.00000
5 -17.3090 1.00000
6 -16.9012 1.00000
7 -16.6443 1.00000
8 -14.4589 1.00000
9 -12.7750 1.00000
10 -11.8336 1.00000
11 -11.5323 1.00000
12 -10.9027 1.00000
13 -10.8450 1.00000
14 -10.6202 1.00000
15 -10.6171 1.00000
16 -10.5970 1.00000
17 -10.4943 1.00000
18 -10.1727 1.00000
19 -9.2600 1.00000
20 -8.4642 1.00000
21 -7.9329 1.00000
22 -7.5705 1.00000
23 -7.3177 1.00000
24 -7.0094 1.00000
25 -6.7906 1.00000
26 -6.6626 1.00000
27 -6.3307 1.00013
28 -5.8733 0.94033
29 -1.8340 -0.00000
30 -0.6305 -0.00000
31 -0.4580 -0.00000
32 -0.1552 0.00000
33 -0.0862 0.00000
34 0.0866 0.00000
35 0.1388 0.00000
36 0.1977 0.00000
37 0.2363 0.00000
38 0.2550 0.00000
39 0.2768 0.00000
40 0.3202 0.00000
41 0.3570 0.00000
42 0.4005 0.00000
43 0.4627 0.00000
44 0.4864 0.00000
45 0.5122 0.00000
46 0.5258 0.00000
47 0.5357 0.00000
48 0.5851 0.00000
49 0.6078 0.00000
50 0.6355 0.00000
51 0.6922 0.00000
52 0.7099 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2876 1.00000
2 -24.7937 1.00000
3 -22.1799 1.00000
4 -19.0756 1.00000
5 -16.8850 1.00000
6 -16.6390 1.00000
7 -16.3795 1.00000
8 -14.3531 1.00000
9 -12.7292 1.00000
10 -11.7948 1.00000
11 -11.4772 1.00000
12 -10.8811 1.00000
13 -10.8218 1.00000
14 -10.5784 1.00000
15 -10.4866 1.00000
16 -10.3862 1.00000
17 -10.3831 1.00000
18 -10.0934 1.00000
19 -8.9015 1.00000
20 -7.9762 1.00000
21 -7.6938 1.00000
22 -7.2596 1.00000
23 -7.1332 1.00000
24 -6.6919 1.00000
25 -6.6055 1.00000
26 -6.1744 1.00472
27 -5.6117 0.05481
28 -3.2770 -0.00000
29 -1.6143 -0.00000
30 -0.4816 -0.00000
31 -0.3520 0.00000
32 -0.1211 0.00000
33 -0.0506 0.00000
34 0.1444 0.00000
35 0.1923 0.00000
36 0.2595 0.00000
37 0.3029 0.00000
38 0.3357 0.00000
39 0.3600 0.00000
40 0.3880 0.00000
41 0.4271 0.00000
42 0.5065 0.00000
43 0.5262 0.00000
44 0.5575 0.00000
45 0.5923 0.00000
46 0.6086 0.00000
47 0.6232 0.00000
48 0.6601 0.00000
49 0.6824 0.00000
50 0.6968 0.00000
51 0.7696 0.00000
52 0.7748 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.628 27.392 -0.000 0.000 -0.012 -0.001 0.000 -0.022
27.392 38.232 -0.000 0.000 -0.017 -0.001 0.000 -0.031
-0.000 -0.000 4.354 0.001 0.000 8.122 0.001 0.000
0.000 0.000 0.001 4.355 0.001 0.001 8.124 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.001 -0.001 8.122 0.001 0.000 15.162 0.002 0.000
0.000 0.000 0.001 8.124 0.002 0.002 15.165 0.004
-0.022 -0.031 0.000 0.002 8.123 0.000 0.004 15.163
pseudopotential strength for first ion, spin component: 2
19.632 27.397 -0.001 0.001 -0.011 -0.002 0.003 -0.020
27.397 38.239 -0.001 0.002 -0.015 -0.002 0.004 -0.028
-0.001 -0.001 4.355 0.001 0.000 8.125 0.002 0.000
0.001 0.002 0.001 4.356 0.001 0.002 8.125 0.003
-0.011 -0.015 0.000 0.001 4.356 0.000 0.003 8.127
-0.002 -0.002 8.125 0.002 0.000 15.168 0.004 0.000
0.003 0.004 0.002 8.125 0.003 0.004 15.168 0.005
-0.020 -0.028 0.000 0.003 8.127 0.000 0.005 15.170
total augmentation occupancy for first ion, spin component: 1
11.807 -6.119 -0.383 0.869 -0.088 0.173 -0.391 0.033
-6.119 3.366 0.277 -0.612 0.144 -0.118 0.261 -0.044
-0.383 0.277 5.533 0.495 -0.194 -1.768 -0.247 0.083
0.869 -0.612 0.495 4.802 0.464 -0.246 -1.456 -0.213
-0.088 0.144 -0.194 0.464 6.111 0.084 -0.214 -1.984
0.173 -0.118 -1.768 -0.246 0.084 0.590 0.105 -0.037
-0.391 0.261 -0.247 -1.456 -0.214 0.105 0.464 0.094
0.033 -0.044 0.083 -0.213 -1.984 -0.037 0.094 0.674
total augmentation occupancy for first ion, spin component: 2
0.016 -0.014 0.007 -0.011 0.021 -0.002 0.003 -0.012
-0.014 0.008 -0.001 -0.002 -0.026 0.001 -0.000 0.010
0.007 -0.001 -0.007 -0.007 -0.001 -0.001 0.004 -0.000
-0.011 -0.002 -0.007 0.014 0.007 0.004 -0.009 -0.003
0.021 -0.026 -0.001 0.007 0.003 -0.000 -0.003 -0.012
-0.002 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.003 -0.012 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 931.13025 1873.08190 862.61257 103.25409 -225.39488 -155.30128
Hartree 1592.39488 2404.18851 1589.21359 94.47273 -187.57780 -136.14516
E(xc) -214.89379 -214.20335 -214.33997 -0.10819 0.14166 -0.03066
Local -3096.17904 -4838.33526 -3016.84824 -198.73039 405.47155 291.70980
n-local -86.70488 -88.98610 -91.64697 0.14857 -4.55007 0.37888
augment 14.28557 14.23062 14.63363 -0.21413 1.47698 0.10931
Kinetic 856.10602 845.63348 852.35811 1.06116 10.42135 -0.82173
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9168419 -3.4460545 -3.0731295 -0.1161452 -0.0112052 -0.1008493
in kB -0.3894415 -0.4600992 -0.4103082 -0.0155071 -0.0014961 -0.0134649
external PRESSURE = -0.4199496 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.443E+02 0.225E+01 0.217E+02 0.484E+02 -.231E+01 -.212E+02 -.417E+01 0.287E-02 -.426E+00 0.277E-04 -.152E-02 -.145E-02
-.574E+02 0.343E+02 0.128E+03 0.551E+02 -.365E+02 -.127E+03 0.234E+01 0.218E+01 -.145E+01 0.974E-03 -.110E-02 -.981E-03
-.105E+03 -.162E+03 0.680E+02 0.106E+03 0.163E+03 -.678E+02 -.468E+00 -.753E+00 -.265E+00 0.978E-03 -.680E-03 -.644E-03
0.757E+02 0.196E+03 -.767E+02 -.773E+02 -.202E+03 0.804E+02 0.161E+01 0.541E+01 -.371E+01 0.608E-03 -.149E-03 -.186E-02
0.180E+02 0.266E+01 0.849E+00 -.181E+02 -.276E+01 -.830E+00 0.134E+00 0.167E+00 -.205E-01 -.386E-03 -.274E-03 0.543E-04
0.186E+03 -.126E+03 0.278E+02 -.191E+03 0.129E+03 -.302E+02 0.542E+01 -.273E+01 0.247E+01 0.327E-03 -.807E-03 -.662E-03
-.231E+02 0.328E+02 0.722E+02 0.240E+02 -.360E+02 -.768E+02 -.902E+00 0.318E+01 0.457E+01 0.191E-03 -.376E-03 -.176E-03
-.385E+02 -.419E+02 0.547E+02 0.410E+02 0.444E+02 -.591E+02 -.251E+01 -.243E+01 0.445E+01 0.237E-03 -.145E-03 -.111E-03
-.172E+02 -.623E+02 -.343E+02 0.166E+02 0.655E+02 0.390E+02 0.580E+00 -.324E+01 -.472E+01 0.245E-03 -.844E-04 -.148E-03
-.372E+02 0.733E+02 -.110E+02 0.414E+02 -.771E+02 0.113E+02 -.414E+01 0.382E+01 -.288E+00 0.628E-04 0.926E-05 -.373E-03
0.281E+02 0.143E+02 -.729E+02 -.293E+02 -.127E+02 0.781E+02 0.119E+01 -.166E+01 -.519E+01 0.105E-03 -.215E-03 -.411E-03
0.625E+02 0.533E+02 0.173E+02 -.671E+02 -.558E+02 -.195E+02 0.460E+01 0.249E+01 0.215E+01 0.249E-03 -.251E-04 -.263E-03
-.350E+02 0.301E+02 -.161E+01 0.397E+02 -.336E+02 0.184E+01 -.471E+01 0.347E+01 -.231E+00 -.194E-03 -.812E-05 0.207E-05
0.240E+02 -.112E+02 0.446E+02 -.265E+02 0.125E+02 -.499E+02 0.241E+01 -.132E+01 0.517E+01 -.409E-04 -.902E-04 0.989E-04
0.214E+02 -.208E+02 -.418E+02 -.235E+02 0.233E+02 0.468E+02 0.207E+01 -.245E+01 -.490E+01 -.463E-04 -.111E-03 -.799E-04
0.787E+02 0.205E+02 0.186E+01 -.830E+02 -.241E+02 -.196E+01 0.425E+01 0.364E+01 0.961E-01 -.175E-04 -.220E-03 -.161E-03
0.398E+02 -.676E+02 -.351E+02 -.413E+02 0.721E+02 0.382E+02 0.151E+01 -.448E+01 -.311E+01 -.633E-04 0.412E-05 -.974E-04
0.208E+02 -.425E+02 0.637E+02 -.199E+02 0.442E+02 -.689E+02 -.945E+00 -.173E+01 0.519E+01 0.942E-04 -.147E-03 -.210E-03
0.783E+02 0.119E+03 0.185E+03 -.859E+02 -.116E+03 -.218E+03 0.762E+01 -.315E+01 0.331E+02 0.712E-03 -.193E-02 -.168E-02
-.266E+03 0.781E+02 -.181E+03 0.295E+03 -.855E+02 0.198E+03 -.286E+02 0.747E+01 -.177E+02 0.157E-02 -.135E-02 -.184E-02
0.173E+02 -.123E+03 -.215E+03 -.384E+01 0.130E+03 0.247E+03 -.134E+02 -.735E+01 -.316E+02 0.626E-03 -.963E-03 -.143E-02
-----------------------------------------------------------------------------------------------
0.261E+02 -.531E+00 0.164E+02 0.284E-13 0.853E-13 -.568E-13 -.261E+02 0.539E+00 -.164E+02 0.626E-02 -.102E-01 -.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07797 10.07130 10.61784 -0.018614 -0.058675 0.028063
6.91984 10.84379 9.13876 0.014631 -0.053334 -0.036881
7.35592 12.11556 9.17945 0.081958 0.063735 -0.060957
4.79894 7.69805 10.97010 -0.013529 0.015767 0.006803
24.48152 9.98773 9.67056 0.036978 0.063853 -0.002483
3.97281 11.77472 10.76976 -0.031849 -0.016684 0.030792
7.09948 10.23147 8.24763 0.069334 -0.017321 0.023672
7.83949 12.58992 8.31576 -0.083930 -0.007530 0.036024
7.24515 12.73682 10.07498 0.022075 -0.056634 -0.031303
5.60754 6.95272 11.02443 0.030928 0.008390 -0.011198
4.56777 8.03918 11.99344 -0.017552 -0.001415 0.000297
3.90335 7.21846 10.54923 -0.000573 0.024805 -0.031229
25.35403 9.34437 9.71347 0.061132 -0.077429 0.004853
24.03552 10.23295 8.71239 -0.054595 0.000543 -0.081928
24.09762 10.44102 10.57887 -0.045973 0.013904 0.070479
3.13808 11.05602 10.75150 -0.038554 -0.014236 -0.005154
3.67989 12.64566 11.37347 -0.014114 0.001699 0.003963
4.16990 12.11178 9.73708 0.003599 0.009087 0.001822
5.17054 8.78467 10.11563 -0.018015 0.027191 0.002848
7.38030 9.68338 11.51715 -0.014356 0.060022 -0.030146
5.13213 11.19956 11.36946 0.031021 0.014261 0.081662
-----------------------------------------------------------------------------------
total drift: 0.008568 -0.002141 0.023952
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4848096461 eV
energy without entropy= -112.4818339468 energy(sigma->0) = -112.48381775
d Force = 0.2318962E-02[ 0.101E-02, 0.362E-02] d Energy = 0.2321960E-02-0.300E-05
d Force = 0.2205829E+00[ 0.243E+00, 0.198E+00] d Ewald = 0.2205875E+00-0.459E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002322 1 .order -0.002319 -0.003624 -0.001014
(g-gl).g = 0.106E-01 g.g = 0.103E-01 gl.gl = 0.105E-01
g(Force) = 0.103E-01 g(Stress)= 0.000E+00 ortho =-0.320E-04
gamma = 1.01457
trial = 0.35242
opt step = 0.48926 (harmonic = 0.48926) maximal distance =0.00931214
next E = -112.485003 (d E = -0.00252)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6448123E-04 (-0.1642684E-01)
number of electron 54.0000006 magnetization 1.8807214
augmentation part 2.4021416 magnetization 0.2275443
free energy = -0.112484740131E+03 energy without entropy= -0.112479582286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1999543E-03 (-0.4335818E-03)
number of electron 54.0000006 magnetization 1.8812837
augmentation part 2.3996302 magnetization 0.1918507
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3092
0.3092
free energy = -0.112484540177E+03 energy without entropy= -0.112485460730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2533806E-03 (-0.4933870E-04)
number of electron 54.0000006 magnetization 1.8815644
augmentation part 2.4009303 magnetization 0.2064914
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
0.7940 0.4774
free energy = -0.112484793557E+03 energy without entropy= -0.112483005969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1509792E-03 (-0.2267116E-04)
number of electron 54.0000006 magnetization 1.8810597
augmentation part 2.4027132 magnetization 0.2295779
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6790
1.1325 0.4522 0.4522
free energy = -0.112484944537E+03 energy without entropy= -0.112479558193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4993843E-04 (-0.1330844E-04)
number of electron 54.0000006 magnetization 1.8811394
augmentation part 2.4009705 magnetization 0.2063175
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9528
2.1246 0.8691 0.4087 0.4087
free energy = -0.112484894598E+03 energy without entropy= -0.112483110212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6828539E-04 (-0.4134506E-05)
number of electron 54.0000006 magnetization 1.8810391
augmentation part 2.4015121 magnetization 0.2146244
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
2.2019 0.7800 0.7800 0.4058 0.4058
free energy = -0.112484962884E+03 energy without entropy= -0.112481802241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2328411E-04 (-0.6991915E-06)
number of electron 54.0000006 magnetization 1.8809802
augmentation part 2.4015264 magnetization 0.2141892
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9059
2.1618 0.8912 0.8912 0.4059 0.4059 0.6793
free energy = -0.112484986168E+03 energy without entropy= -0.112481907630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1041616E-04 (-0.2118228E-06)
number of electron 54.0000006 magnetization 1.8809409
augmentation part 2.4015144 magnetization 0.2138539
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9668
2.1672 1.1475 1.1475 0.4060 0.4060 0.8156 0.6777
free energy = -0.112484996584E+03 energy without entropy= -0.112481979917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5914177E-05 (-0.5709103E-07)
number of electron 54.0000006 magnetization 1.8809409
augmentation part 2.4015144 magnetization 0.2138539
free energy = -0.112485002498E+03 energy without entropy= -0.112481992556E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6580 2 -58.9756 3 -59.3035 4 -59.5736 5 -59.0817
6 -59.5599 7 -42.3240 8 -42.4085 9 -42.3227 10 -41.7604
11 -41.8739 12 -41.8613 13 -42.5588 14 -42.5587 15 -42.5585
16 -41.8124 17 -41.8534 18 -41.8660 19 -80.3629 20 -79.7867
21 -80.3004
E-fermi : -5.7474 XC(G=0): -0.2688 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3224 1.00000
2 -24.8114 1.00000
3 -23.2117 1.00000
4 -19.2201 1.00000
5 -17.3116 1.00000
6 -16.8986 1.00000
7 -16.6399 1.00000
8 -14.4529 1.00000
9 -12.7732 1.00000
10 -11.8336 1.00000
11 -11.5275 1.00000
12 -10.9025 1.00000
13 -10.8417 1.00000
14 -10.6222 1.00000
15 -10.6209 1.00000
16 -10.5945 1.00000
17 -10.4894 1.00000
18 -10.1779 1.00000
19 -9.2568 1.00000
20 -8.4665 1.00000
21 -7.9277 1.00000
22 -7.5669 1.00000
23 -7.3190 1.00000
24 -7.0122 1.00000
25 -6.7887 1.00000
26 -6.6585 1.00000
27 -6.3308 1.00015
28 -5.8767 0.93982
29 -1.8237 -0.00000
30 -0.6293 -0.00000
31 -0.4567 -0.00000
32 -0.1546 0.00000
33 -0.0839 0.00000
34 0.0868 0.00000
35 0.1401 0.00000
36 0.1986 0.00000
37 0.2372 0.00000
38 0.2571 0.00000
39 0.2777 0.00000
40 0.3207 0.00000
41 0.3589 0.00000
42 0.4011 0.00000
43 0.4632 0.00000
44 0.4876 0.00000
45 0.5120 0.00000
46 0.5263 0.00000
47 0.5368 0.00000
48 0.5860 0.00000
49 0.6079 0.00000
50 0.6354 0.00000
51 0.6924 0.00000
52 0.7103 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2854 1.00000
2 -24.7911 1.00000
3 -22.1859 1.00000
4 -19.0813 1.00000
5 -16.8823 1.00000
6 -16.6345 1.00000
7 -16.3823 1.00000
8 -14.3473 1.00000
9 -12.7273 1.00000
10 -11.7945 1.00000
11 -11.4722 1.00000
12 -10.8806 1.00000
13 -10.8181 1.00000
14 -10.5758 1.00000
15 -10.4814 1.00000
16 -10.3883 1.00000
17 -10.3871 1.00000
18 -10.0987 1.00000
19 -8.8980 1.00000
20 -7.9723 1.00000
21 -7.6903 1.00000
22 -7.2632 1.00000
23 -7.1335 1.00000
24 -6.6885 1.00000
25 -6.6010 1.00000
26 -6.1763 1.00488
27 -5.6155 0.05515
28 -3.2809 -0.00000
29 -1.6058 -0.00000
30 -0.4825 -0.00000
31 -0.3546 0.00000
32 -0.1216 0.00000
33 -0.0494 0.00000
34 0.1457 0.00000
35 0.1920 0.00000
36 0.2603 0.00000
37 0.3047 0.00000
38 0.3358 0.00000
39 0.3602 0.00000
40 0.3909 0.00000
41 0.4287 0.00000
42 0.5082 0.00000
43 0.5286 0.00000
44 0.5590 0.00000
45 0.5951 0.00000
46 0.6090 0.00000
47 0.6246 0.00000
48 0.6613 0.00000
49 0.6853 0.00000
50 0.6960 0.00000
51 0.7709 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
19.628 27.392 -0.000 -0.000 -0.012 -0.001 -0.000 -0.022
27.392 38.232 -0.000 -0.000 -0.017 -0.001 -0.000 -0.031
-0.000 -0.000 4.354 0.001 0.000 8.122 0.001 0.000
-0.000 -0.000 0.001 4.355 0.001 0.001 8.124 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.001 -0.001 8.122 0.001 0.000 15.162 0.002 0.000
-0.000 -0.000 0.001 8.124 0.002 0.002 15.165 0.004
-0.022 -0.031 0.000 0.002 8.123 0.000 0.004 15.163
pseudopotential strength for first ion, spin component: 2
19.632 27.397 -0.001 0.001 -0.011 -0.002 0.002 -0.020
27.397 38.239 -0.001 0.002 -0.015 -0.002 0.003 -0.028
-0.001 -0.001 4.355 0.001 0.000 8.125 0.002 0.000
0.001 0.002 0.001 4.356 0.001 0.002 8.125 0.003
-0.011 -0.015 0.000 0.001 4.356 0.000 0.003 8.127
-0.002 -0.002 8.125 0.002 0.000 15.167 0.004 0.000
0.002 0.003 0.002 8.125 0.003 0.004 15.168 0.005
-0.020 -0.028 0.000 0.003 8.127 0.000 0.005 15.171
total augmentation occupancy for first ion, spin component: 1
11.807 -6.119 -0.400 0.878 -0.075 0.180 -0.394 0.028
-6.119 3.366 0.287 -0.617 0.136 -0.122 0.263 -0.041
-0.400 0.287 5.527 0.487 -0.191 -1.766 -0.244 0.082
0.878 -0.617 0.487 4.804 0.474 -0.243 -1.457 -0.217
-0.075 0.136 -0.191 0.474 6.116 0.083 -0.218 -1.986
0.180 -0.122 -1.766 -0.243 0.083 0.589 0.104 -0.036
-0.394 0.263 -0.244 -1.457 -0.218 0.104 0.464 0.095
0.028 -0.041 0.082 -0.217 -1.986 -0.036 0.095 0.675
total augmentation occupancy for first ion, spin component: 2
0.016 -0.015 0.007 -0.011 0.021 -0.002 0.003 -0.012
-0.015 0.009 -0.001 -0.002 -0.026 0.001 -0.000 0.010
0.007 -0.001 -0.007 -0.007 -0.002 -0.001 0.004 -0.000
-0.011 -0.002 -0.007 0.014 0.007 0.004 -0.009 -0.003
0.021 -0.026 -0.002 0.007 0.003 -0.000 -0.003 -0.012
-0.002 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.003 -0.012 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 931.37431 1873.11976 862.23306 103.58512 -225.31529 -155.44844
Hartree 1592.50167 2403.96584 1589.27769 94.56861 -187.36094 -136.38363
E(xc) -214.89294 -214.19941 -214.34047 -0.10856 0.14237 -0.03248
Local -3096.51399 -4838.02199 -3016.67508 -199.05804 405.16151 292.11611
n-local -86.69086 -88.99274 -91.64620 0.15927 -4.55515 0.39455
augment 14.28117 14.22676 14.64193 -0.21857 1.47654 0.10794
Kinetic 856.08927 845.53296 852.46188 1.00070 10.41854 -0.78737
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9072233 -3.4246896 -3.1030503 -0.0714761 -0.0324149 -0.0333123
in kB -0.3881573 -0.4572467 -0.4143031 -0.0095431 -0.0043279 -0.0044477
external PRESSURE = -0.4199023 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.442E+02 0.193E+01 0.220E+02 0.484E+02 -.202E+01 -.215E+02 -.425E+01 0.588E-01 -.484E+00 0.178E-02 -.855E-03 -.569E-03
-.574E+02 0.347E+02 0.128E+03 0.551E+02 -.369E+02 -.127E+03 0.231E+01 0.214E+01 -.144E+01 0.219E-02 -.618E-03 -.103E-02
-.105E+03 -.162E+03 0.683E+02 0.106E+03 0.163E+03 -.681E+02 -.446E+00 -.724E+00 -.269E+00 0.956E-03 -.170E-02 -.137E-02
0.756E+02 0.196E+03 -.765E+02 -.772E+02 -.202E+03 0.802E+02 0.161E+01 0.541E+01 -.369E+01 -.361E-03 -.177E-02 -.743E-03
0.180E+02 0.258E+01 0.874E+00 -.181E+02 -.269E+01 -.861E+00 0.135E+00 0.156E+00 -.243E-01 -.458E-03 -.145E-03 0.113E-03
0.186E+03 -.126E+03 0.277E+02 -.191E+03 0.129E+03 -.301E+02 0.541E+01 -.271E+01 0.248E+01 0.369E-03 -.904E-03 -.148E-03
-.231E+02 0.329E+02 0.721E+02 0.240E+02 -.361E+02 -.766E+02 -.896E+00 0.319E+01 0.456E+01 0.337E-03 -.176E-03 -.740E-05
-.386E+02 -.419E+02 0.546E+02 0.411E+02 0.443E+02 -.590E+02 -.251E+01 -.242E+01 0.443E+01 0.154E-03 -.283E-03 -.527E-04
-.171E+02 -.623E+02 -.342E+02 0.166E+02 0.655E+02 0.388E+02 0.585E+00 -.325E+01 -.471E+01 0.270E-03 -.161E-03 -.217E-03
-.371E+02 0.733E+02 -.110E+02 0.413E+02 -.771E+02 0.113E+02 -.413E+01 0.382E+01 -.290E+00 0.195E-03 -.382E-03 -.253E-03
0.281E+02 0.145E+02 -.729E+02 -.293E+02 -.128E+02 0.780E+02 0.120E+01 -.164E+01 -.519E+01 0.111E-04 -.167E-03 -.276E-05
0.624E+02 0.534E+02 0.174E+02 -.670E+02 -.558E+02 -.196E+02 0.460E+01 0.249E+01 0.216E+01 -.941E-05 -.300E-03 -.210E-03
-.349E+02 0.301E+02 -.161E+01 0.397E+02 -.336E+02 0.184E+01 -.470E+01 0.347E+01 -.231E+00 -.408E-03 0.160E-03 -.624E-06
0.240E+02 -.112E+02 0.446E+02 -.265E+02 0.125E+02 -.499E+02 0.241E+01 -.132E+01 0.517E+01 0.611E-04 -.133E-03 0.344E-03
0.214E+02 -.208E+02 -.418E+02 -.235E+02 0.232E+02 0.468E+02 0.207E+01 -.244E+01 -.490E+01 0.459E-04 -.214E-03 -.311E-03
0.786E+02 0.206E+02 0.184E+01 -.829E+02 -.242E+02 -.194E+01 0.424E+01 0.365E+01 0.947E-01 -.865E-04 -.150E-03 -.109E-03
0.399E+02 -.675E+02 -.350E+02 -.414E+02 0.720E+02 0.381E+02 0.152E+01 -.447E+01 -.310E+01 -.296E-04 0.371E-04 0.153E-04
0.208E+02 -.425E+02 0.637E+02 -.199E+02 0.442E+02 -.689E+02 -.949E+00 -.173E+01 0.520E+01 0.105E-03 -.942E-04 -.285E-03
0.785E+02 0.119E+03 0.184E+03 -.862E+02 -.116E+03 -.217E+03 0.768E+01 -.327E+01 0.330E+02 -.240E-03 0.100E-02 -.848E-04
-.266E+03 0.782E+02 -.181E+03 0.295E+03 -.857E+02 0.199E+03 -.286E+02 0.751E+01 -.177E+02 0.584E-03 -.254E-02 -.157E-03
0.169E+02 -.123E+03 -.215E+03 -.343E+01 0.131E+03 0.247E+03 -.134E+02 -.737E+01 -.316E+02 0.166E-02 0.941E-03 0.132E-02
-----------------------------------------------------------------------------------------------
0.261E+02 -.543E+00 0.166E+02 -.568E-13 0.568E-13 0.142E-12 -.261E+02 0.547E+00 -.166E+02 0.713E-02 -.845E-02 -.376E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07903 10.07285 10.61830 -0.060805 -0.038863 0.028205
6.92128 10.84461 9.13828 -0.020254 -0.146382 -0.048406
7.35580 12.11521 9.17780 0.128558 0.155367 -0.077479
4.79855 7.69859 10.96928 -0.009673 0.001115 0.030421
24.48174 9.98829 9.67056 0.046358 0.052201 -0.011437
3.97268 11.77430 10.77092 -0.039232 -0.014210 0.052082
7.10038 10.22975 8.24787 0.070104 -0.001531 0.042502
7.84209 12.58944 8.31445 -0.100310 -0.019528 0.052802
7.24400 12.73817 10.07224 0.021809 -0.061401 -0.032600
5.60702 6.95243 11.02380 0.027469 0.023352 -0.016257
4.56559 8.03666 11.99357 -0.013668 0.000998 -0.008742
3.90401 7.21875 10.54703 -0.007780 0.024462 -0.037124
25.35408 9.34401 9.71348 0.050148 -0.068096 0.004769
24.03528 10.23279 8.71219 -0.051850 0.000326 -0.075432
24.09742 10.44082 10.57892 -0.047241 0.016669 0.073778
3.13941 11.05346 10.75283 -0.033323 -0.006431 -0.006147
3.67723 12.64562 11.37394 -0.007325 -0.014107 -0.003288
4.17004 12.11098 9.73869 0.002028 0.013907 -0.012728
5.16957 8.78704 10.11787 -0.014708 0.026078 -0.008430
7.37953 9.68369 11.51759 0.016675 0.052876 -0.012773
5.13307 11.20166 11.37137 0.043021 0.003199 0.066283
-----------------------------------------------------------------------------------
total drift: 0.008698 -0.005207 0.019909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4850024981 eV
energy without entropy= -112.4819925561 energy(sigma->0) = -112.48399918
d Force = 0.1911544E-03[-0.113E-04, 0.394E-03] d Energy = 0.1928520E-03-0.170E-05
d Force = 0.9759633E-01[ 0.101E+00, 0.943E-01] d Ewald = 0.9759663E-01-0.302E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5124771E-03 (-0.8204109E-01)
number of electron 53.9999995 magnetization 1.8780307
augmentation part 2.4027240 magnetization 0.2472310
free energy = -0.112485509061E+03 energy without entropy= -0.112476859244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1082130E-02 (-0.2319099E-02)
number of electron 53.9999995 magnetization 1.8795232
augmentation part 2.3959202 magnetization 0.1548251
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3050
0.3050
free energy = -0.112484426931E+03 energy without entropy= -0.112492166991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1268689E-02 (-0.3109431E-03)
number of electron 53.9999995 magnetization 1.8807155
augmentation part 2.3988072 magnetization 0.1866576
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
0.5918 0.5918
free energy = -0.112485695620E+03 energy without entropy= -0.112486884502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6754430E-03 (-0.1799924E-03)
number of electron 53.9999996 magnetization 1.8796334
augmentation part 2.4041785 magnetization 0.2565260
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
1.0715 0.4255 0.4255
free energy = -0.112486371063E+03 energy without entropy= -0.112476873692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7801837E-04 (-0.7371492E-04)
number of electron 53.9999995 magnetization 1.8800964
augmentation part 2.3999152 magnetization 0.2000759
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
1.9924 0.8460 0.3999 0.3999
free energy = -0.112486293045E+03 energy without entropy= -0.112485348933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3106277E-03 (-0.1891035E-04)
number of electron 53.9999995 magnetization 1.8799879
augmentation part 2.4007923 magnetization 0.2145412
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9246
2.2664 0.8476 0.7146 0.3972 0.3972
free energy = -0.112486603672E+03 energy without entropy= -0.112483194499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6796855E-04 (-0.3178106E-05)
number of electron 53.9999995 magnetization 1.8799139
augmentation part 2.4008769 magnetization 0.2144318
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9234
2.3081 0.8943 0.8943 0.3965 0.3965 0.6507
free energy = -0.112486671641E+03 energy without entropy= -0.112483289283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4692043E-04 (-0.5849464E-06)
number of electron 53.9999995 magnetization 1.8798736
augmentation part 2.4008447 magnetization 0.2137716
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
2.3226 1.0780 1.0780 0.3970 0.3970 0.6827 0.6827
free energy = -0.112486718561E+03 energy without entropy= -0.112483474395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2418748E-04 (-0.1522828E-06)
number of electron 53.9999995 magnetization 1.8798184
augmentation part 2.4007976 magnetization 0.2131896
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9950
2.3143 1.2900 1.2900 0.3970 0.3970 0.8200 0.8200 0.6318
free energy = -0.112486742749E+03 energy without entropy= -0.112483577278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2232314E-04 (-0.1061308E-06)
number of electron 53.9999995 magnetization 1.8797743
augmentation part 2.4007762 magnetization 0.2129405
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0305
2.4061 1.4589 1.4589 0.3970 0.3970 0.9099 0.9099 0.6965 0.6400
free energy = -0.112486765072E+03 energy without entropy= -0.112483623613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1255538E-04 (-0.7718622E-07)
number of electron 53.9999995 magnetization 1.8797679
augmentation part 2.4007879 magnetization 0.2129538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0054
2.4333 1.4338 1.4338 0.9411 0.9411 0.3970 0.3970 0.7287 0.7287 0.6198
free energy = -0.112486777627E+03 energy without entropy= -0.112483633062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2418666E-05 (-0.1894276E-07)
number of electron 53.9999995 magnetization 1.8797679
augmentation part 2.4007879 magnetization 0.2129538
free energy = -0.112486780046E+03 energy without entropy= -0.112483628717E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6532 2 -58.9814 3 -59.3044 4 -59.5753 5 -59.0921
6 -59.5560 7 -42.3341 8 -42.4403 9 -42.3307 10 -41.7519
11 -41.8710 12 -41.8607 13 -42.5456 14 -42.5480 15 -42.5527
16 -41.8074 17 -41.8476 18 -41.8585 19 -80.3677 20 -79.7833
21 -80.2886
E-fermi : -5.7491 XC(G=0): -0.2708 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3162 1.00000
2 -24.8012 1.00000
3 -23.2153 1.00000
4 -19.2085 1.00000
5 -17.3018 1.00000
6 -16.8956 1.00000
7 -16.6333 1.00000
8 -14.4654 1.00000
9 -12.7678 1.00000
10 -11.8352 1.00000
11 -11.5211 1.00000
12 -10.8992 1.00000
13 -10.8356 1.00000
14 -10.6178 1.00000
15 -10.6128 1.00000
16 -10.5852 1.00000
17 -10.4811 1.00000
18 -10.1758 1.00000
19 -9.2619 1.00000
20 -8.4689 1.00000
21 -7.9199 1.00000
22 -7.5632 1.00000
23 -7.3227 1.00000
24 -7.0070 1.00000
25 -6.7866 1.00000
26 -6.6540 1.00000
27 -6.3328 1.00015
28 -5.8783 0.93955
29 -1.8372 -0.00000
30 -0.6291 -0.00000
31 -0.4557 -0.00000
32 -0.1573 0.00000
33 -0.0771 0.00000
34 0.0979 0.00000
35 0.1520 0.00000
36 0.2049 0.00000
37 0.2457 0.00000
38 0.2694 0.00000
39 0.2875 0.00000
40 0.3349 0.00000
41 0.3676 0.00000
42 0.4057 0.00000
43 0.4714 0.00000
44 0.5005 0.00000
45 0.5219 0.00000
46 0.5369 0.00000
47 0.5525 0.00000
48 0.6050 0.00000
49 0.6278 0.00000
50 0.6516 0.00000
51 0.7005 0.00000
52 0.7222 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2784 1.00000
2 -24.7810 1.00000
3 -22.1923 1.00000
4 -19.0692 1.00000
5 -16.8794 1.00000
6 -16.6278 1.00000
7 -16.3722 1.00000
8 -14.3598 1.00000
9 -12.7218 1.00000
10 -11.7950 1.00000
11 -11.4674 1.00000
12 -10.8772 1.00000
13 -10.8117 1.00000
14 -10.5673 1.00000
15 -10.4729 1.00000
16 -10.3844 1.00000
17 -10.3797 1.00000
18 -10.0965 1.00000
19 -8.9032 1.00000
20 -7.9747 1.00000
21 -7.6855 1.00000
22 -7.2550 1.00000
23 -7.1364 1.00000
24 -6.6857 1.00000
25 -6.5950 1.00000
26 -6.1794 1.00476
27 -5.6174 0.05555
28 -3.2825 -0.00000
29 -1.6176 -0.00000
30 -0.4858 -0.00000
31 -0.3552 0.00000
32 -0.1342 0.00000
33 -0.0590 0.00000
34 0.1340 0.00000
35 0.1783 0.00000
36 0.2482 0.00000
37 0.2910 0.00000
38 0.3251 0.00000
39 0.3562 0.00000
40 0.3712 0.00000
41 0.4138 0.00000
42 0.4890 0.00000
43 0.5099 0.00000
44 0.5450 0.00000
45 0.5759 0.00000
46 0.5959 0.00000
47 0.6056 0.00000
48 0.6410 0.00000
49 0.6686 0.00000
50 0.6917 0.00000
51 0.7576 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
19.628 27.391 -0.000 -0.000 -0.012 -0.001 -0.001 -0.022
27.391 38.231 -0.000 -0.000 -0.017 -0.001 -0.001 -0.031
-0.000 -0.000 4.354 0.001 0.000 8.122 0.001 0.000
-0.000 -0.000 0.001 4.355 0.001 0.001 8.124 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.001 -0.001 8.122 0.001 0.000 15.162 0.002 0.000
-0.001 -0.001 0.001 8.124 0.002 0.002 15.165 0.004
-0.022 -0.031 0.000 0.002 8.123 0.000 0.004 15.163
pseudopotential strength for first ion, spin component: 2
19.631 27.396 -0.001 0.001 -0.011 -0.002 0.002 -0.020
27.396 38.238 -0.001 0.001 -0.015 -0.002 0.003 -0.028
-0.001 -0.001 4.355 0.001 0.000 8.125 0.002 0.000
0.001 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.011 -0.015 0.000 0.002 4.356 0.000 0.003 8.127
-0.002 -0.002 8.125 0.002 0.000 15.167 0.004 0.000
0.002 0.003 0.002 8.125 0.003 0.004 15.168 0.005
-0.020 -0.028 0.000 0.003 8.127 0.000 0.005 15.170
total augmentation occupancy for first ion, spin component: 1
11.818 -6.126 -0.439 0.891 -0.057 0.195 -0.399 0.020
-6.126 3.371 0.310 -0.623 0.126 -0.131 0.266 -0.037
-0.439 0.310 5.523 0.484 -0.179 -1.765 -0.242 0.077
0.891 -0.623 0.484 4.809 0.493 -0.241 -1.459 -0.224
-0.057 0.126 -0.179 0.493 6.128 0.078 -0.225 -1.991
0.195 -0.131 -1.765 -0.241 0.078 0.589 0.103 -0.034
-0.399 0.266 -0.242 -1.459 -0.225 0.103 0.465 0.098
0.020 -0.037 0.077 -0.224 -1.991 -0.034 0.098 0.677
total augmentation occupancy for first ion, spin component: 2
0.016 -0.015 0.007 -0.011 0.021 -0.002 0.003 -0.012
-0.015 0.009 -0.001 -0.002 -0.026 0.001 -0.000 0.010
0.007 -0.001 -0.007 -0.007 -0.002 -0.001 0.004 -0.000
-0.011 -0.002 -0.007 0.014 0.007 0.004 -0.009 -0.003
0.021 -0.026 -0.002 0.007 0.003 -0.000 -0.003 -0.012
-0.002 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.003 -0.012 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 931.56423 1871.52612 862.07094 104.29518 -224.24889 -155.95586
Hartree 1592.37857 2402.68324 1589.26099 94.91263 -186.51396 -136.83212
E(xc) -214.86654 -214.17003 -214.31734 -0.10981 0.14245 -0.03582
Local -3096.52205 -4835.23977 -3016.54054 -200.04076 403.27690 293.04937
n-local -86.61156 -88.96331 -91.59686 0.17445 -4.53877 0.44050
augment 14.27758 14.23389 14.64841 -0.22264 1.46960 0.10640
Kinetic 855.84924 845.33845 852.39832 0.97643 10.39494 -0.76805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9863802 -3.6472766 -3.1319364 -0.0145159 -0.0177312 0.0044238
in kB -0.3987259 -0.4869653 -0.4181598 -0.0019381 -0.0023674 0.0005906
external PRESSURE = -0.4346170 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.120E+01 0.224E+02 0.484E+02 -.139E+01 -.218E+02 -.433E+01 0.219E+00 -.591E+00 0.654E-03 -.935E-03 -.900E-03
-.575E+02 0.345E+02 0.128E+03 0.552E+02 -.367E+02 -.126E+03 0.231E+01 0.218E+01 -.142E+01 0.512E-03 -.865E-03 -.462E-03
-.105E+03 -.161E+03 0.685E+02 0.105E+03 0.162E+03 -.682E+02 -.482E+00 -.808E+00 -.236E+00 0.547E-03 -.441E-03 -.682E-03
0.753E+02 0.197E+03 -.760E+02 -.769E+02 -.202E+03 0.797E+02 0.162E+01 0.541E+01 -.368E+01 0.176E-03 -.120E-02 -.533E-03
0.177E+02 0.225E+01 0.948E+00 -.178E+02 -.234E+01 -.945E+00 0.126E+00 0.127E+00 -.297E-01 -.426E-03 -.477E-03 0.661E-04
0.186E+03 -.126E+03 0.275E+02 -.191E+03 0.128E+03 -.299E+02 0.542E+01 -.266E+01 0.247E+01 0.187E-03 -.626E-03 -.657E-03
-.231E+02 0.331E+02 0.720E+02 0.241E+02 -.364E+02 -.765E+02 -.901E+00 0.321E+01 0.456E+01 0.118E-03 -.254E-03 -.914E-04
-.388E+02 -.418E+02 0.547E+02 0.413E+02 0.443E+02 -.592E+02 -.255E+01 -.243E+01 0.447E+01 0.142E-03 -.846E-04 -.108E-03
-.169E+02 -.624E+02 -.341E+02 0.163E+02 0.656E+02 0.388E+02 0.610E+00 -.326E+01 -.472E+01 0.159E-03 -.976E-04 -.294E-03
-.371E+02 0.732E+02 -.109E+02 0.412E+02 -.770E+02 0.112E+02 -.411E+01 0.381E+01 -.288E+00 0.337E-04 -.132E-03 -.208E-03
0.283E+02 0.148E+02 -.728E+02 -.295E+02 -.131E+02 0.780E+02 0.121E+01 -.161E+01 -.520E+01 0.407E-04 -.261E-03 -.196E-03
0.623E+02 0.534E+02 0.177E+02 -.669E+02 -.559E+02 -.199E+02 0.459E+01 0.249E+01 0.218E+01 0.114E-03 -.159E-03 -.146E-03
-.348E+02 0.301E+02 -.161E+01 0.394E+02 -.336E+02 0.184E+01 -.467E+01 0.347E+01 -.231E+00 -.762E-04 -.133E-03 0.148E-04
0.241E+02 -.110E+02 0.445E+02 -.265E+02 0.123E+02 -.497E+02 0.241E+01 -.130E+01 0.514E+01 -.113E-03 -.102E-03 -.181E-04
0.215E+02 -.206E+02 -.418E+02 -.236E+02 0.231E+02 0.467E+02 0.208E+01 -.242E+01 -.489E+01 -.110E-03 -.948E-04 0.446E-04
0.785E+02 0.207E+02 0.185E+01 -.827E+02 -.244E+02 -.195E+01 0.422E+01 0.367E+01 0.991E-01 0.138E-04 -.176E-03 -.127E-03
0.401E+02 -.674E+02 -.348E+02 -.416E+02 0.718E+02 0.379E+02 0.154E+01 -.447E+01 -.308E+01 -.561E-04 -.553E-04 -.157E-03
0.208E+02 -.424E+02 0.637E+02 -.198E+02 0.442E+02 -.689E+02 -.956E+00 -.173E+01 0.519E+01 0.657E-04 -.122E-03 -.138E-03
0.791E+02 0.118E+03 0.183E+03 -.870E+02 -.115E+03 -.216E+03 0.781E+01 -.343E+01 0.328E+02 0.672E-03 -.180E-02 -.147E-02
-.266E+03 0.784E+02 -.181E+03 0.295E+03 -.859E+02 0.199E+03 -.286E+02 0.755E+01 -.178E+02 0.600E-03 -.169E-02 -.173E-02
0.162E+02 -.124E+03 -.215E+03 -.265E+01 0.132E+03 0.247E+03 -.135E+02 -.750E+01 -.316E+02 0.273E-03 -.165E-02 -.184E-02
-----------------------------------------------------------------------------------------------
0.262E+02 -.519E+00 0.169E+02 0.355E-13 -.568E-13 -.114E-12 -.262E+02 0.527E+00 -.168E+02 0.353E-02 -.114E-01 -.963E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08000 10.07516 10.61971 -0.097467 0.033669 0.022106
6.92374 10.84354 9.13644 -0.006251 -0.002559 0.009572
7.35791 12.11736 9.17315 0.039095 -0.053215 -0.015048
4.79761 7.69966 10.96823 0.000637 -0.030685 0.037856
24.48301 9.99036 9.67034 0.057466 0.033095 -0.027268
3.97171 11.77321 10.77414 -0.012225 -0.014553 0.048499
7.10344 10.22636 8.24912 0.080974 -0.017021 0.014400
7.84536 12.58815 8.31285 -0.058504 0.024897 -0.030896
7.24214 12.73969 10.06626 0.022955 -0.037955 -0.009145
5.60650 6.95231 11.02226 0.013896 0.055308 -0.023866
4.56108 8.03176 11.99366 -0.009229 0.009965 -0.011194
3.90516 7.21978 10.54205 -0.014196 0.023408 -0.040193
25.35509 9.34206 9.71359 -0.008815 -0.019637 0.001802
24.03386 10.23247 8.71042 -0.022309 -0.011291 -0.015138
24.09615 10.44074 10.58038 -0.027754 -0.000804 0.031472
3.14141 11.04833 10.75531 -0.020773 0.003762 -0.002833
3.67188 12.64527 11.37481 0.000051 -0.033226 -0.003480
4.17034 12.10966 9.74163 -0.008148 0.008322 -0.002729
5.16740 8.79216 10.12212 -0.028037 -0.007281 -0.021641
7.37833 9.68526 11.51821 0.071003 0.039170 0.014446
5.13569 11.20582 11.37631 0.027630 -0.003368 0.023279
-----------------------------------------------------------------------------------
total drift: 0.009259 -0.003369 0.020698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4867800458 eV
energy without entropy= -112.4836287172 energy(sigma->0) = -112.48572960
d Force = 0.1777367E-02[ 0.788E-03, 0.277E-02] d Energy = 0.1777548E-02-0.181E-06
d Force = 0.1565809E+01[ 0.158E+01, 0.155E+01] d Ewald = 0.1565818E+01-0.880E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001778 1 .order -0.001777 -0.002767 -0.000788
(g-gl).g = 0.728E-02 g.g = 0.734E-02 gl.gl = 0.103E-01
g(Force) = 0.734E-02 g(Stress)= 0.000E+00 ortho =-0.826E-04
gamma = 0.70606
trial = 0.37979
opt step = 0.53089 (harmonic = 0.53089) maximal distance =0.00716188
next E = -112.486937 (d E = -0.00193)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4546648E-04 (-0.1298347E-01)
number of electron 53.9999992 magnetization 1.8786911
augmentation part 2.4012423 magnetization 0.2258026
free energy = -0.112486732161E+03 energy without entropy= -0.112481369132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2447472E-03 (-0.3612214E-03)
number of electron 53.9999991 magnetization 1.8792960
augmentation part 2.3984922 magnetization 0.1885394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2972
0.2972
free energy = -0.112486487414E+03 energy without entropy= -0.112487480268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2334895E-03 (-0.4781987E-04)
number of electron 53.9999991 magnetization 1.8796792
augmentation part 2.3997954 magnetization 0.2036954
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5941
0.6774 0.5108
free energy = -0.112486720903E+03 energy without entropy= -0.112484963297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1445325E-03 (-0.2396230E-04)
number of electron 53.9999992 magnetization 1.8792789
augmentation part 2.4016406 magnetization 0.2272827
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
1.0996 0.4403 0.4403
free energy = -0.112486865435E+03 energy without entropy= -0.112481463415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3014618E-05 (-0.1071722E-04)
number of electron 53.9999992 magnetization 1.8794586
augmentation part 2.4000549 magnetization 0.2065387
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9300
2.0561 0.8526 0.4055 0.4055
free energy = -0.112486862421E+03 energy without entropy= -0.112484679126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4030123E-04 (-0.2974234E-05)
number of electron 53.9999992 magnetization 1.8794075
augmentation part 2.4004967 magnetization 0.2134102
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9306
2.2747 0.8387 0.7338 0.4029 0.4029
free energy = -0.112486902722E+03 energy without entropy= -0.112483578502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1615679E-04 (-0.4815044E-06)
number of electron 53.9999992 magnetization 1.8793776
augmentation part 2.4005206 magnetization 0.2132578
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9273
2.2933 0.9077 0.9077 0.4027 0.4027 0.6494
free energy = -0.112486918879E+03 energy without entropy= -0.112483627513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1263700E-04 (-0.1348697E-06)
number of electron 53.9999992 magnetization 1.8793642
augmentation part 2.4005169 magnetization 0.2130546
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9414
2.2818 1.0634 1.0634 0.4034 0.4034 0.6871 0.6871
free energy = -0.112486931516E+03 energy without entropy= -0.112483682733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6651694E-05 (-0.3043150E-07)
number of electron 53.9999992 magnetization 1.8793642
augmentation part 2.4005169 magnetization 0.2130546
free energy = -0.112486938168E+03 energy without entropy= -0.112483705125E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6514 2 -58.9839 3 -59.3049 4 -59.5761 5 -59.0961
6 -59.5547 7 -42.3380 8 -42.4530 9 -42.3342 10 -41.7485
11 -41.8698 12 -41.8604 13 -42.5403 14 -42.5436 15 -42.5503
16 -41.8053 17 -41.8454 18 -41.8557 19 -80.3693 20 -79.7821
21 -80.2840
E-fermi : -5.7498 XC(G=0): -0.2705 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3138 1.00000
2 -24.7969 1.00000
3 -23.2169 1.00000
4 -19.2040 1.00000
5 -17.2978 1.00000
6 -16.8945 1.00000
7 -16.6306 1.00000
8 -14.4704 1.00000
9 -12.7658 1.00000
10 -11.8359 1.00000
11 -11.5186 1.00000
12 -10.8979 1.00000
13 -10.8331 1.00000
14 -10.6161 1.00000
15 -10.6093 1.00000
16 -10.5815 1.00000
17 -10.4778 1.00000
18 -10.1750 1.00000
19 -9.2641 1.00000
20 -8.4699 1.00000
21 -7.9170 1.00000
22 -7.5618 1.00000
23 -7.3242 1.00000
24 -7.0050 1.00000
25 -6.7859 1.00000
26 -6.6522 1.00000
27 -6.3335 1.00015
28 -5.8789 0.93934
29 -1.8428 -0.00000
30 -0.6280 -0.00000
31 -0.4553 -0.00000
32 -0.1570 0.00000
33 -0.0757 0.00000
34 0.1000 0.00000
35 0.1531 0.00000
36 0.2062 0.00000
37 0.2517 0.00000
38 0.2737 0.00000
39 0.2886 0.00000
40 0.3382 0.00000
41 0.3700 0.00000
42 0.4075 0.00000
43 0.4726 0.00000
44 0.5038 0.00000
45 0.5249 0.00000
46 0.5412 0.00000
47 0.5542 0.00000
48 0.6066 0.00000
49 0.6296 0.00000
50 0.6548 0.00000
51 0.7019 0.00000
52 0.7256 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2757 1.00000
2 -24.7766 1.00000
3 -22.1949 1.00000
4 -19.0645 1.00000
5 -16.8784 1.00000
6 -16.6250 1.00000
7 -16.3680 1.00000
8 -14.3648 1.00000
9 -12.7198 1.00000
10 -11.7951 1.00000
11 -11.4655 1.00000
12 -10.8759 1.00000
13 -10.8091 1.00000
14 -10.5638 1.00000
15 -10.4695 1.00000
16 -10.3829 1.00000
17 -10.3764 1.00000
18 -10.0957 1.00000
19 -8.9053 1.00000
20 -7.9758 1.00000
21 -7.6836 1.00000
22 -7.2518 1.00000
23 -7.1376 1.00000
24 -6.6846 1.00000
25 -6.5926 1.00000
26 -6.1806 1.00471
27 -5.6183 0.05581
28 -3.2831 -0.00000
29 -1.6223 -0.00000
30 -0.4866 -0.00000
31 -0.3572 0.00000
32 -0.1359 0.00000
33 -0.0598 0.00000
34 0.1329 0.00000
35 0.1779 0.00000
36 0.2472 0.00000
37 0.2908 0.00000
38 0.3232 0.00000
39 0.3554 0.00000
40 0.3695 0.00000
41 0.4134 0.00000
42 0.4872 0.00000
43 0.5085 0.00000
44 0.5436 0.00000
45 0.5727 0.00000
46 0.5912 0.00000
47 0.6044 0.00000
48 0.6414 0.00000
49 0.6684 0.00000
50 0.6887 0.00000
51 0.7555 0.00000
52 0.7679 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.627 27.391 -0.000 -0.000 -0.012 -0.001 -0.001 -0.022
27.391 38.230 -0.000 -0.001 -0.017 -0.001 -0.001 -0.031
-0.000 -0.000 4.354 0.001 0.000 8.122 0.001 0.000
-0.000 -0.001 0.001 4.355 0.001 0.001 8.124 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.001 -0.001 8.122 0.001 0.000 15.162 0.002 0.000
-0.001 -0.001 0.001 8.124 0.002 0.002 15.165 0.004
-0.022 -0.031 0.000 0.002 8.123 0.000 0.004 15.163
pseudopotential strength for first ion, spin component: 2
19.631 27.396 -0.001 0.001 -0.011 -0.002 0.002 -0.020
27.396 38.238 -0.001 0.001 -0.015 -0.002 0.002 -0.028
-0.001 -0.001 4.355 0.001 0.000 8.125 0.002 0.000
0.001 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.011 -0.015 0.000 0.002 4.356 0.000 0.003 8.127
-0.002 -0.002 8.125 0.002 0.000 15.167 0.004 0.000
0.002 0.002 0.002 8.125 0.003 0.004 15.168 0.005
-0.020 -0.028 0.000 0.003 8.127 0.000 0.005 15.170
total augmentation occupancy for first ion, spin component: 1
11.822 -6.129 -0.454 0.895 -0.050 0.201 -0.401 0.017
-6.129 3.372 0.319 -0.625 0.122 -0.134 0.267 -0.035
-0.454 0.319 5.521 0.483 -0.175 -1.764 -0.241 0.076
0.895 -0.625 0.483 4.811 0.501 -0.240 -1.459 -0.227
-0.050 0.122 -0.175 0.501 6.133 0.076 -0.228 -1.993
0.201 -0.134 -1.764 -0.240 0.076 0.589 0.103 -0.034
-0.401 0.267 -0.241 -1.459 -0.228 0.103 0.465 0.099
0.017 -0.035 0.076 -0.227 -1.993 -0.034 0.099 0.677
total augmentation occupancy for first ion, spin component: 2
0.016 -0.015 0.007 -0.011 0.021 -0.002 0.003 -0.012
-0.015 0.009 -0.001 -0.002 -0.026 0.001 -0.000 0.010
0.007 -0.001 -0.007 -0.007 -0.002 -0.001 0.004 -0.000
-0.011 -0.002 -0.007 0.014 0.007 0.004 -0.009 -0.003
0.021 -0.026 -0.002 0.007 0.003 -0.000 -0.003 -0.012
-0.002 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.003 -0.012 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 931.63807 1870.89117 862.00180 104.57580 -223.82012 -156.15728
Hartree 1592.32788 2402.18029 1589.25966 95.04787 -186.17663 -137.00857
E(xc) -214.85591 -214.15811 -214.30813 -0.11027 0.14246 -0.03713
Local -3096.52150 -4834.13815 -3016.48879 -200.42763 402.52371 293.41822
n-local -86.58111 -88.95435 -91.58029 0.17965 -4.53337 0.45948
augment 14.27612 14.23703 14.65067 -0.22401 1.46665 0.10585
Kinetic 855.75308 845.26098 852.37223 0.96734 10.38441 -0.76023
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0192262 -3.7369989 -3.1486967 0.0087398 -0.0128975 0.0203338
in kB -0.4031113 -0.4989446 -0.4203975 0.0011669 -0.0017220 0.0027149
external PRESSURE = -0.4408178 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.919E+00 0.226E+02 0.483E+02 -.114E+01 -.220E+02 -.436E+01 0.280E+00 -.636E+00 -.938E-03 -.157E-02 -.141E-02
-.576E+02 0.344E+02 0.128E+03 0.553E+02 -.366E+02 -.126E+03 0.230E+01 0.219E+01 -.141E+01 0.977E-03 -.136E-02 -.212E-02
-.105E+03 -.161E+03 0.685E+02 0.105E+03 0.162E+03 -.683E+02 -.497E+00 -.842E+00 -.222E+00 0.137E-02 0.397E-03 -.203E-02
0.752E+02 0.197E+03 -.758E+02 -.768E+02 -.202E+03 0.795E+02 0.162E+01 0.542E+01 -.368E+01 -.449E-03 -.731E-03 -.130E-02
0.176E+02 0.211E+01 0.977E+00 -.176E+02 -.220E+01 -.978E+00 0.121E+00 0.114E+00 -.315E-01 -.372E-03 -.305E-03 0.884E-04
0.186E+03 -.125E+03 0.274E+02 -.191E+03 0.128E+03 -.298E+02 0.542E+01 -.265E+01 0.246E+01 -.693E-03 -.791E-03 -.154E-03
-.231E+02 0.332E+02 0.719E+02 0.241E+02 -.365E+02 -.765E+02 -.904E+00 0.322E+01 0.456E+01 0.145E-03 -.259E-03 -.244E-03
-.389E+02 -.418E+02 0.548E+02 0.414E+02 0.443E+02 -.593E+02 -.257E+01 -.244E+01 0.448E+01 0.161E-03 -.292E-04 -.193E-03
-.168E+02 -.624E+02 -.340E+02 0.162E+02 0.656E+02 0.388E+02 0.620E+00 -.326E+01 -.473E+01 0.234E-03 0.160E-03 -.290E-03
-.371E+02 0.732E+02 -.108E+02 0.412E+02 -.769E+02 0.111E+02 -.410E+01 0.381E+01 -.287E+00 -.398E-04 -.181E-03 -.266E-03
0.283E+02 0.149E+02 -.728E+02 -.296E+02 -.132E+02 0.780E+02 0.122E+01 -.159E+01 -.520E+01 -.957E-04 -.217E-03 -.235E-03
0.623E+02 0.534E+02 0.178E+02 -.669E+02 -.559E+02 -.201E+02 0.459E+01 0.249E+01 0.219E+01 0.815E-04 -.819E-04 -.160E-03
-.347E+02 0.302E+02 -.161E+01 0.393E+02 -.336E+02 0.184E+01 -.465E+01 0.347E+01 -.231E+00 -.347E-03 0.105E-03 0.301E-05
0.241E+02 -.110E+02 0.445E+02 -.265E+02 0.122E+02 -.496E+02 0.241E+01 -.129E+01 0.513E+01 0.500E-04 -.157E-03 0.305E-03
0.215E+02 -.206E+02 -.418E+02 -.236E+02 0.230E+02 0.467E+02 0.208E+01 -.241E+01 -.488E+01 0.366E-04 -.224E-03 -.267E-03
0.784E+02 0.208E+02 0.185E+01 -.827E+02 -.245E+02 -.196E+01 0.421E+01 0.367E+01 0.101E+00 -.137E-03 -.216E-03 -.835E-04
0.402E+02 -.674E+02 -.347E+02 -.417E+02 0.718E+02 0.378E+02 0.155E+01 -.447E+01 -.307E+01 -.161E-03 0.278E-05 -.232E-04
0.208E+02 -.424E+02 0.637E+02 -.198E+02 0.442E+02 -.689E+02 -.958E+00 -.172E+01 0.519E+01 -.858E-04 -.724E-04 -.244E-03
0.794E+02 0.118E+03 0.183E+03 -.873E+02 -.115E+03 -.216E+03 0.786E+01 -.350E+01 0.328E+02 -.134E-02 -.297E-03 -.308E-03
-.267E+03 0.785E+02 -.181E+03 0.295E+03 -.860E+02 0.199E+03 -.286E+02 0.757E+01 -.178E+02 0.147E-03 -.161E-02 -.135E-02
0.159E+02 -.125E+03 -.215E+03 -.234E+01 0.132E+03 0.247E+03 -.135E+02 -.755E+01 -.316E+02 -.132E-03 0.576E-03 0.844E-03
-----------------------------------------------------------------------------------------------
0.262E+02 -.513E+00 0.170E+02 0.426E-13 0.853E-13 0.568E-13 -.262E+02 0.514E+00 -.169E+02 -.159E-02 -.686E-02 -.943E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08039 10.07608 10.62027 -0.112518 0.059332 0.018408
6.92471 10.84311 9.13571 -0.001946 0.054328 0.033523
7.35875 12.11822 9.17130 0.003110 -0.135741 0.011600
4.79724 7.70009 10.96781 0.005260 -0.042820 0.041203
24.48351 9.99119 9.67026 0.061014 0.024815 -0.033132
3.97132 11.77278 10.77542 -0.000638 -0.013991 0.046564
7.10465 10.22501 8.24962 0.085386 -0.023081 0.003161
7.84666 12.58764 8.31222 -0.041357 0.042912 -0.064642
7.24140 12.74029 10.06389 0.023504 -0.028628 0.000057
5.60630 6.95225 11.02164 0.008570 0.068257 -0.026818
4.55928 8.02981 11.99370 -0.007216 0.013481 -0.012585
3.90562 7.22018 10.54007 -0.016553 0.023191 -0.041359
25.35550 9.34128 9.71363 -0.031741 -0.000433 0.000637
24.03329 10.23234 8.70971 -0.010571 -0.015667 0.008502
24.09565 10.44071 10.58096 -0.019988 -0.007444 0.014878
3.14221 11.04629 10.75630 -0.015563 0.008181 -0.001515
3.66975 12.64513 11.37515 0.003260 -0.040874 -0.003670
4.17046 12.10914 9.74280 -0.012085 0.006182 0.001480
5.16653 8.79420 10.12380 -0.033619 -0.020531 -0.027402
7.37786 9.68589 11.51846 0.092238 0.033951 0.024932
5.13674 11.20748 11.37828 0.021453 -0.005419 0.006177
-----------------------------------------------------------------------------------
total drift: 0.007329 -0.005343 0.020851
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4869381676 eV
energy without entropy= -112.4837051249 energy(sigma->0) = -112.48586049
d Force = 0.1514265E-03[-0.105E-04, 0.313E-03] d Energy = 0.1581217E-03-0.670E-05
d Force = 0.6302325E+00[ 0.632E+00, 0.628E+00] d Ewald = 0.6302331E+00-0.573E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5832621E-03 (-0.3805129E-01)
number of electron 53.9999991 magnetization 1.8796946
augmentation part 2.3991145 magnetization 0.2082704
free energy = -0.112487514778E+03 energy without entropy= -0.112484733829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4553151E-03 (-0.9302877E-03)
number of electron 53.9999991 magnetization 1.8794859
augmentation part 2.4005872 magnetization 0.2163291
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
0.6748
free energy = -0.112487970093E+03 energy without entropy= -0.112483733980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1048338E-03 (-0.3815019E-04)
number of electron 53.9999991 magnetization 1.8796385
augmentation part 2.4000222 magnetization 0.2106729
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7969
0.9887 0.6051
free energy = -0.112488074927E+03 energy without entropy= -0.112484930683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5346641E-04 (-0.1713663E-04)
number of electron 53.9999991 magnetization 1.8802269
augmentation part 2.3993424 magnetization 0.2050754
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9230
1.2108 0.7791 0.7791
free energy = -0.112488128393E+03 energy without entropy= -0.112485832036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2749868E-04 (-0.1568062E-04)
number of electron 53.9999991 magnetization 1.8799823
augmentation part 2.4012977 magnetization 0.2309400
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
2.2246 0.8061 0.3930 0.3930
free energy = -0.112488100895E+03 energy without entropy= -0.112481807779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2731436E-04 (-0.1210733E-04)
number of electron 53.9999991 magnetization 1.8798988
augmentation part 2.4000414 magnetization 0.2159347
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
2.2307 0.7942 0.7942 0.4277 0.4277
free energy = -0.112488073580E+03 energy without entropy= -0.112484081574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1169717E-03 (-0.3963609E-05)
number of electron 53.9999991 magnetization 1.8799470
augmentation part 2.3995737 magnetization 0.2096574
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8869
2.1809 0.8211 0.8211 0.6848 0.4068 0.4068
free energy = -0.112488190552E+03 energy without entropy= -0.112485163610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2936813E-04 (-0.8019312E-06)
number of electron 53.9999991 magnetization 1.8799581
augmentation part 2.3997481 magnetization 0.2118818
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
2.1533 1.0124 1.0124 0.7868 0.6466 0.4063 0.4063
free energy = -0.112488219920E+03 energy without entropy= -0.112484850910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7493272E-05 (-0.1376504E-06)
number of electron 53.9999991 magnetization 1.8799581
augmentation part 2.3997481 magnetization 0.2118818
free energy = -0.112488227413E+03 energy without entropy= -0.112484782387E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6586 2 -58.9837 3 -59.3004 4 -59.5782 5 -59.0938
6 -59.5614 7 -42.3288 8 -42.4516 9 -42.3277 10 -41.7598
11 -41.8784 12 -41.8587 13 -42.5350 14 -42.5323 15 -42.5293
16 -41.8099 17 -41.8566 18 -41.8502 19 -80.3698 20 -79.7823
21 -80.2918
E-fermi : -5.7435 XC(G=0): -0.2687 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3142 1.00000
2 -24.7975 1.00000
3 -23.2098 1.00000
4 -19.2091 1.00000
5 -17.2849 1.00000
6 -16.8993 1.00000
7 -16.6366 1.00000
8 -14.4635 1.00000
9 -12.7668 1.00000
10 -11.8359 1.00000
11 -11.5196 1.00000
12 -10.8997 1.00000
13 -10.8376 1.00000
14 -10.6043 1.00000
15 -10.6004 1.00000
16 -10.5813 1.00000
17 -10.4823 1.00000
18 -10.1756 1.00000
19 -9.2598 1.00000
20 -8.4678 1.00000
21 -7.9185 1.00000
22 -7.5677 1.00000
23 -7.3244 1.00000
24 -7.0075 1.00000
25 -6.7872 1.00000
26 -6.6571 1.00000
27 -6.3402 1.00010
28 -5.8729 0.94007
29 -1.8327 -0.00000
30 -0.6180 -0.00000
31 -0.4534 -0.00000
32 -0.1509 0.00000
33 -0.0700 0.00000
34 0.1168 0.00000
35 0.1627 0.00000
36 0.2180 0.00000
37 0.2694 0.00000
38 0.2845 0.00000
39 0.3043 0.00000
40 0.3650 0.00000
41 0.3828 0.00000
42 0.4184 0.00000
43 0.4862 0.00000
44 0.5228 0.00000
45 0.5526 0.00000
46 0.5688 0.00000
47 0.5863 0.00000
48 0.6326 0.00000
49 0.6474 0.00000
50 0.6713 0.00000
51 0.7156 0.00000
52 0.7396 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2769 1.00000
2 -24.7779 1.00000
3 -22.1837 1.00000
4 -19.0698 1.00000
5 -16.8833 1.00000
6 -16.6312 1.00000
7 -16.3544 1.00000
8 -14.3579 1.00000
9 -12.7209 1.00000
10 -11.7955 1.00000
11 -11.4665 1.00000
12 -10.8779 1.00000
13 -10.8138 1.00000
14 -10.5638 1.00000
15 -10.4742 1.00000
16 -10.3715 1.00000
17 -10.3676 1.00000
18 -10.0953 1.00000
19 -8.9008 1.00000
20 -7.9739 1.00000
21 -7.6903 1.00000
22 -7.2557 1.00000
23 -7.1380 1.00000
24 -6.6905 1.00000
25 -6.5972 1.00000
26 -6.1824 1.00406
27 -5.6119 0.05578
28 -3.2758 -0.00000
29 -1.6132 -0.00000
30 -0.4882 -0.00000
31 -0.3500 0.00000
32 -0.1394 0.00000
33 -0.0703 0.00000
34 0.1202 0.00000
35 0.1676 0.00000
36 0.2350 0.00000
37 0.2824 0.00000
38 0.3090 0.00000
39 0.3385 0.00000
40 0.3569 0.00000
41 0.3985 0.00000
42 0.4612 0.00000
43 0.4879 0.00000
44 0.5283 0.00000
45 0.5468 0.00000
46 0.5684 0.00000
47 0.5741 0.00000
48 0.6284 0.00000
49 0.6551 0.00000
50 0.6815 0.00000
51 0.7396 0.00000
52 0.7555 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.628 27.392 -0.000 -0.001 -0.012 -0.000 -0.001 -0.023
27.392 38.232 -0.000 -0.001 -0.017 -0.001 -0.001 -0.031
-0.000 -0.000 4.354 0.001 0.000 8.122 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.124 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.000 -0.001 8.122 0.001 0.000 15.162 0.002 0.000
-0.001 -0.001 0.001 8.124 0.002 0.002 15.164 0.004
-0.023 -0.031 0.000 0.002 8.123 0.000 0.004 15.163
pseudopotential strength for first ion, spin component: 2
19.632 27.397 -0.001 0.001 -0.011 -0.001 0.001 -0.020
27.397 38.239 -0.001 0.001 -0.015 -0.002 0.002 -0.028
-0.001 -0.001 4.355 0.001 0.000 8.125 0.002 0.000
0.001 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.011 -0.015 0.000 0.002 4.356 0.000 0.003 8.127
-0.001 -0.002 8.125 0.002 0.000 15.167 0.004 0.000
0.001 0.002 0.002 8.125 0.003 0.004 15.167 0.005
-0.020 -0.028 0.000 0.003 8.127 0.000 0.005 15.170
total augmentation occupancy for first ion, spin component: 1
11.799 -6.116 -0.445 0.897 -0.078 0.197 -0.402 0.028
-6.116 3.365 0.314 -0.626 0.138 -0.132 0.267 -0.041
-0.445 0.314 5.524 0.499 -0.174 -1.765 -0.247 0.075
0.897 -0.626 0.499 4.798 0.486 -0.246 -1.455 -0.222
-0.078 0.138 -0.174 0.486 6.117 0.076 -0.223 -1.987
0.197 -0.132 -1.765 -0.246 0.076 0.589 0.105 -0.033
-0.402 0.267 -0.247 -1.455 -0.223 0.105 0.463 0.097
0.028 -0.041 0.075 -0.222 -1.987 -0.033 0.097 0.675
total augmentation occupancy for first ion, spin component: 2
0.016 -0.014 0.007 -0.011 0.021 -0.002 0.003 -0.012
-0.014 0.009 -0.001 -0.002 -0.026 0.001 -0.000 0.010
0.007 -0.001 -0.007 -0.007 -0.002 -0.001 0.004 -0.000
-0.011 -0.002 -0.007 0.014 0.007 0.004 -0.009 -0.003
0.021 -0.026 -0.002 0.007 0.003 -0.000 -0.003 -0.012
-0.002 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.003 -0.012 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 931.94667 1870.01055 861.30450 104.70353 -222.51542 -156.76503
Hartree 1592.47102 2400.80364 1589.17990 95.27427 -185.48169 -137.27814
E(xc) -214.83476 -214.13795 -214.29336 -0.11051 0.14168 -0.03508
Local -3096.96723 -4831.81450 -3015.81079 -200.80868 400.58580 294.25263
n-local -86.57564 -88.93235 -91.53508 0.17120 -4.49005 0.41148
augment 14.27338 14.24167 14.63822 -0.22120 1.46042 0.11082
Kinetic 855.61994 845.22260 852.22326 1.01835 10.34071 -0.69797
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1224763 -3.6622007 -3.3491941 0.0269509 0.0414406 -0.0012947
in kB -0.4168967 -0.4889579 -0.4471669 0.0035983 0.0055329 -0.0001729
external PRESSURE = -0.4510072 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.443E+02 0.941E+00 0.227E+02 0.485E+02 -.116E+01 -.220E+02 -.422E+01 0.248E+00 -.660E+00 -.360E-02 -.131E-02 0.168E-02
-.573E+02 0.349E+02 0.127E+03 0.550E+02 -.371E+02 -.126E+03 0.229E+01 0.215E+01 -.141E+01 0.121E-02 -.985E-03 -.227E-02
-.105E+03 -.161E+03 0.688E+02 0.105E+03 0.162E+03 -.686E+02 -.503E+00 -.796E+00 -.206E+00 0.748E-03 -.793E-03 -.210E-02
0.749E+02 0.197E+03 -.756E+02 -.765E+02 -.202E+03 0.793E+02 0.160E+01 0.544E+01 -.369E+01 -.145E-02 -.666E-03 -.296E-03
0.173E+02 0.169E+01 0.100E+01 -.174E+02 -.175E+01 -.987E+00 0.831E-01 0.103E+00 -.109E-01 0.362E-03 -.717E-03 -.448E-03
0.186E+03 -.125E+03 0.272E+02 -.191E+03 0.128E+03 -.296E+02 0.544E+01 -.263E+01 0.243E+01 -.121E-02 -.178E-02 0.293E-02
-.232E+02 0.334E+02 0.718E+02 0.242E+02 -.366E+02 -.763E+02 -.913E+00 0.323E+01 0.454E+01 0.134E-03 -.372E-03 -.411E-03
-.389E+02 -.418E+02 0.548E+02 0.414E+02 0.443E+02 -.593E+02 -.256E+01 -.245E+01 0.448E+01 0.198E-03 0.695E-04 -.540E-03
-.167E+02 -.624E+02 -.339E+02 0.161E+02 0.657E+02 0.386E+02 0.630E+00 -.326E+01 -.471E+01 -.172E-03 0.342E-03 0.330E-03
-.372E+02 0.732E+02 -.107E+02 0.413E+02 -.769E+02 0.110E+02 -.412E+01 0.381E+01 -.279E+00 -.379E-03 -.604E-04 -.100E-03
0.284E+02 0.150E+02 -.727E+02 -.297E+02 -.134E+02 0.779E+02 0.124E+01 -.158E+01 -.521E+01 -.206E-03 -.504E-05 -.256E-03
0.622E+02 0.534E+02 0.181E+02 -.668E+02 -.559E+02 -.203E+02 0.458E+01 0.248E+01 0.221E+01 0.159E-03 0.134E-03 0.117E-03
-.346E+02 0.303E+02 -.165E+01 0.392E+02 -.337E+02 0.188E+01 -.463E+01 0.348E+01 -.236E+00 -.138E-03 -.714E-04 -.339E-04
0.242E+02 -.108E+02 0.444E+02 -.266E+02 0.121E+02 -.495E+02 0.241E+01 -.127E+01 0.512E+01 0.311E-04 -.211E-03 0.824E-04
0.216E+02 -.204E+02 -.417E+02 -.236E+02 0.228E+02 0.465E+02 0.208E+01 -.238E+01 -.485E+01 -.853E-05 -.189E-03 -.455E-04
0.783E+02 0.209E+02 0.190E+01 -.825E+02 -.246E+02 -.200E+01 0.420E+01 0.368E+01 0.110E+00 -.230E-03 -.229E-03 0.324E-03
0.404E+02 -.673E+02 -.346E+02 -.419E+02 0.718E+02 0.377E+02 0.157E+01 -.448E+01 -.306E+01 -.271E-03 -.234E-03 0.288E-03
0.208E+02 -.424E+02 0.636E+02 -.198E+02 0.441E+02 -.688E+02 -.958E+00 -.172E+01 0.517E+01 -.447E-03 -.469E-04 -.249E-04
0.797E+02 0.118E+03 0.183E+03 -.877E+02 -.114E+03 -.215E+03 0.794E+01 -.351E+01 0.327E+02 -.698E-02 0.936E-03 0.319E-02
-.266E+03 0.785E+02 -.181E+03 0.295E+03 -.860E+02 0.198E+03 -.286E+02 0.755E+01 -.177E+02 0.237E-02 0.462E-05 0.464E-03
0.155E+02 -.126E+03 -.216E+03 -.189E+01 0.133E+03 0.247E+03 -.136E+02 -.772E+01 -.317E+02 -.102E-02 0.158E-02 0.625E-02
-----------------------------------------------------------------------------------------------
0.260E+02 -.380E+00 0.170E+02 -.128E-12 -.284E-13 0.000E+00 -.260E+02 0.382E+00 -.170E+02 -.109E-01 -.460E-02 0.913E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07880 10.07876 10.62156 -0.021606 0.024289 0.022306
6.92628 10.84349 9.13517 -0.029708 -0.046984 0.024033
7.36019 12.11694 9.16849 0.016572 -0.041105 0.030364
4.79673 7.69995 10.96793 -0.025031 -0.019153 -0.002041
24.48554 9.99303 9.66946 0.019507 0.045902 0.000648
3.97067 11.77179 10.77845 0.022263 -0.016917 -0.003500
7.10833 10.22234 8.25050 0.073588 -0.009045 0.027386
7.84797 12.58765 8.30990 -0.038409 0.030597 -0.065362
7.24064 12.74072 10.05999 0.026027 -0.031808 -0.005404
5.60613 6.95352 11.02011 0.025896 0.055896 -0.024306
4.55619 8.02687 11.99350 -0.007254 0.017819 0.001311
3.90604 7.22131 10.53600 -0.007749 0.018522 -0.027700
25.35553 9.34000 9.71372 -0.038626 0.009699 -0.002211
24.03215 10.23182 8.70872 0.007937 -0.021514 0.036782
24.09443 10.44051 10.58220 0.008101 -0.033333 -0.043523
3.14321 11.04310 10.75789 -0.003746 0.010484 0.005239
3.66633 12.64409 11.37564 0.002730 -0.031992 0.015072
4.17042 12.10840 9.74475 -0.021412 -0.005819 0.033452
5.16444 8.79714 10.12604 -0.030841 -0.025372 -0.017114
7.37890 9.68759 11.51936 0.048162 0.048301 -0.007318
5.13888 11.21010 11.38163 -0.026402 0.021533 0.001885
-----------------------------------------------------------------------------------
total drift: 0.009535 -0.003432 0.020521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4882274133 eV
energy without entropy= -112.4847823870 energy(sigma->0) = -112.48707907
d Force = 0.1331664E-02[ 0.836E-03, 0.183E-02] d Energy = 0.1289246E-02 0.424E-04
d Force = 0.1269343E+01[ 0.128E+01, 0.126E+01] d Ewald = 0.1269347E+01-0.414E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001289 1 .order -0.001332 -0.001827 -0.000836
(g-gl).g = 0.444E-02 g.g = 0.450E-02 gl.gl = 0.734E-02
g(Force) = 0.450E-02 g(Stress)= 0.000E+00 ortho =-0.694E-04
gamma = 0.60503
trial = 0.41001
opt step = 0.75588 (harmonic = 0.75588) maximal distance =0.00678973
next E = -112.488622 (d E = -0.00168)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1469363E-03 (-0.2708069E-01)
number of electron 53.9999991 magnetization 1.8803503
augmentation part 2.3986031 magnetization 0.2082626
free energy = -0.112488072984E+03 energy without entropy= -0.112485085392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3129692E-03 (-0.6680960E-03)
number of electron 53.9999991 magnetization 1.8801740
augmentation part 2.3999428 magnetization 0.2159699
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6578
0.6578
free energy = -0.112488385953E+03 energy without entropy= -0.112484042165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6899465E-04 (-0.2906175E-04)
number of electron 53.9999991 magnetization 1.8803558
augmentation part 2.3993855 magnetization 0.2102163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
0.9627 0.5719
free energy = -0.112488454948E+03 energy without entropy= -0.112485180690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4522139E-04 (-0.1134172E-04)
number of electron 53.9999991 magnetization 1.8809288
augmentation part 2.3988779 magnetization 0.2062825
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
1.2878 0.7671 0.7671
free energy = -0.112488500169E+03 energy without entropy= -0.112485827984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1304988E-04 (-0.1177567E-04)
number of electron 53.9999991 magnetization 1.8807284
augmentation part 2.4006023 magnetization 0.2294085
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
2.2134 0.8075 0.3894 0.3894
free energy = -0.112488487119E+03 energy without entropy= -0.112482261121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3073160E-04 (-0.9444475E-05)
number of electron 53.9999991 magnetization 1.8806974
augmentation part 2.3994174 magnetization 0.2150408
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9387
2.2764 0.7860 0.7860 0.4225 0.4225
free energy = -0.112488456387E+03 energy without entropy= -0.112484420691E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9992707E-04 (-0.2554868E-05)
number of electron 53.9999991 magnetization 1.8807533
augmentation part 2.3990528 magnetization 0.2100986
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9018
2.2500 0.8370 0.8370 0.6784 0.4041 0.4041
free energy = -0.112488556315E+03 energy without entropy= -0.112485278954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2700711E-04 (-0.6333642E-06)
number of electron 53.9999991 magnetization 1.8807730
augmentation part 2.3991882 magnetization 0.2117536
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
2.2196 0.9339 0.9339 0.7530 0.6479 0.4049 0.4049
free energy = -0.112488583322E+03 energy without entropy= -0.112485055840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7944964E-05 (-0.9897304E-07)
number of electron 53.9999991 magnetization 1.8807730
augmentation part 2.3991882 magnetization 0.2117536
free energy = -0.112488591267E+03 energy without entropy= -0.112484994590E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6647 2 -58.9831 3 -59.2960 4 -59.5809 5 -59.0917
6 -59.5677 7 -42.3205 8 -42.4498 9 -42.3213 10 -41.7703
11 -41.8866 12 -41.8582 13 -42.5304 14 -42.5227 15 -42.5114
16 -41.8150 17 -41.8672 18 -41.8462 19 -80.3707 20 -79.7826
21 -80.3001
E-fermi : -5.7382 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 -25.3154 1.00000
2 -24.7990 1.00000
3 -23.2035 1.00000
4 -19.2128 1.00000
5 -17.2739 1.00000
6 -16.9041 1.00000
7 -16.6426 1.00000
8 -14.4570 1.00000
9 -12.7681 1.00000
10 -11.8361 1.00000
11 -11.5208 1.00000
12 -10.9019 1.00000
13 -10.8422 1.00000
14 -10.5995 1.00000
15 -10.5873 1.00000
16 -10.5817 1.00000
17 -10.4869 1.00000
18 -10.1760 1.00000
19 -9.2556 1.00000
20 -8.4664 1.00000
21 -7.9200 1.00000
22 -7.5731 1.00000
23 -7.3252 1.00000
24 -7.0095 1.00000
25 -6.7881 1.00000
26 -6.6619 1.00000
27 -6.3467 1.00007
28 -5.8679 0.94069
29 -1.8238 -0.00000
30 -0.6174 -0.00000
31 -0.4548 -0.00000
32 -0.1502 0.00000
33 -0.0721 0.00000
34 0.1232 0.00000
35 0.1642 0.00000
36 0.2229 0.00000
37 0.2727 0.00000
38 0.2865 0.00000
39 0.3098 0.00000
40 0.3724 0.00000
41 0.3881 0.00000
42 0.4219 0.00000
43 0.4887 0.00000
44 0.5286 0.00000
45 0.5594 0.00000
46 0.5754 0.00000
47 0.5989 0.00000
48 0.6423 0.00000
49 0.6562 0.00000
50 0.6816 0.00000
51 0.7175 0.00000
52 0.7455 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2788 1.00000
2 -24.7798 1.00000
3 -22.1742 1.00000
4 -19.0739 1.00000
5 -16.8882 1.00000
6 -16.6372 1.00000
7 -16.3428 1.00000
8 -14.3515 1.00000
9 -12.7224 1.00000
10 -11.7962 1.00000
11 -11.4676 1.00000
12 -10.8803 1.00000
13 -10.8185 1.00000
14 -10.5645 1.00000
15 -10.4791 1.00000
16 -10.3669 1.00000
17 -10.3547 1.00000
18 -10.0948 1.00000
19 -8.8969 1.00000
20 -7.9724 1.00000
21 -7.6968 1.00000
22 -7.2591 1.00000
23 -7.1385 1.00000
24 -6.6961 1.00000
25 -6.6018 1.00000
26 -6.1842 1.00355
27 -5.6066 0.05569
28 -3.2701 -0.00000
29 -1.6052 -0.00000
30 -0.4903 -0.00000
31 -0.3468 0.00000
32 -0.1416 0.00000
33 -0.0747 0.00000
34 0.1117 0.00000
35 0.1614 0.00000
36 0.2261 0.00000
37 0.2753 0.00000
38 0.3089 0.00000
39 0.3294 0.00000
40 0.3532 0.00000
41 0.3903 0.00000
42 0.4488 0.00000
43 0.4750 0.00000
44 0.5201 0.00000
45 0.5381 0.00000
46 0.5576 0.00000
47 0.5612 0.00000
48 0.6188 0.00000
49 0.6472 0.00000
50 0.6698 0.00000
51 0.7303 0.00000
52 0.7456 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.628 27.392 -0.000 -0.001 -0.012 -0.000 -0.001 -0.023
27.392 38.232 -0.000 -0.001 -0.017 -0.000 -0.001 -0.032
-0.000 -0.000 4.354 0.001 0.000 8.122 0.001 0.000
-0.001 -0.001 0.001 4.354 0.001 0.001 8.123 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.122
-0.000 -0.000 8.122 0.001 0.000 15.162 0.002 0.000
-0.001 -0.001 0.001 8.123 0.002 0.002 15.164 0.004
-0.023 -0.032 0.000 0.002 8.122 0.000 0.004 15.163
pseudopotential strength for first ion, spin component: 2
19.632 27.398 -0.001 0.001 -0.011 -0.001 0.001 -0.020
27.398 38.240 -0.001 0.001 -0.015 -0.002 0.002 -0.029
-0.001 -0.001 4.355 0.001 0.000 8.125 0.002 0.000
0.001 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.011 -0.015 0.000 0.002 4.356 0.000 0.003 8.127
-0.001 -0.002 8.125 0.002 0.000 15.167 0.004 0.000
0.001 0.002 0.002 8.125 0.003 0.004 15.167 0.005
-0.020 -0.029 0.000 0.003 8.127 0.000 0.005 15.170
total augmentation occupancy for first ion, spin component: 1
11.781 -6.104 -0.438 0.898 -0.101 0.194 -0.402 0.038
-6.104 3.358 0.309 -0.626 0.151 -0.130 0.267 -0.047
-0.438 0.309 5.525 0.513 -0.174 -1.766 -0.252 0.075
0.898 -0.626 0.513 4.786 0.473 -0.251 -1.451 -0.217
-0.101 0.151 -0.174 0.473 6.103 0.076 -0.218 -1.982
0.194 -0.130 -1.766 -0.251 0.076 0.589 0.107 -0.033
-0.402 0.267 -0.252 -1.451 -0.218 0.107 0.462 0.095
0.038 -0.047 0.075 -0.217 -1.982 -0.033 0.095 0.673
total augmentation occupancy for first ion, spin component: 2
0.016 -0.014 0.007 -0.011 0.021 -0.002 0.003 -0.012
-0.014 0.009 -0.001 -0.002 -0.026 0.001 -0.000 0.010
0.007 -0.001 -0.007 -0.007 -0.002 -0.001 0.004 -0.000
-0.011 -0.002 -0.007 0.014 0.007 0.004 -0.009 -0.003
0.021 -0.026 -0.002 0.007 0.003 -0.000 -0.003 -0.012
-0.002 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.003 -0.012 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 932.19971 1869.26600 860.71428 104.81310 -221.41352 -157.27710
Hartree 1592.59365 2399.63578 1589.11739 95.45779 -184.88905 -137.50494
E(xc) -214.81620 -214.12062 -214.27974 -0.11089 0.14110 -0.03354
Local -3097.33688 -4829.83357 -3015.24548 -201.11970 398.94055 294.95838
n-local -86.57577 -88.92526 -91.50552 0.16982 -4.45828 0.37555
augment 14.27177 14.24468 14.63001 -0.21932 1.45558 0.11420
Kinetic 855.50839 845.18042 852.11077 1.05717 10.30583 -0.65175
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2111780 -3.6084055 -3.5141485 0.0479785 0.0822137 -0.0191881
in kB -0.4287397 -0.4817755 -0.4691908 0.0064058 0.0109767 -0.0025619
external PRESSURE = -0.4599020 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.444E+02 0.959E+00 0.228E+02 0.486E+02 -.118E+01 -.221E+02 -.411E+01 0.227E+00 -.675E+00 -.319E-02 -.127E-02 0.132E-02
-.571E+02 0.353E+02 0.127E+03 0.548E+02 -.375E+02 -.126E+03 0.229E+01 0.212E+01 -.140E+01 0.679E-03 -.718E-03 -.161E-02
-.105E+03 -.161E+03 0.690E+02 0.105E+03 0.162E+03 -.688E+02 -.508E+00 -.759E+00 -.192E+00 0.131E-03 -.919E-03 -.174E-02
0.746E+02 0.197E+03 -.754E+02 -.763E+02 -.202E+03 0.790E+02 0.158E+01 0.546E+01 -.369E+01 -.144E-02 -.584E-03 -.138E-03
0.171E+02 0.134E+01 0.102E+01 -.172E+02 -.137E+01 -.995E+00 0.523E-01 0.932E-01 0.582E-02 0.208E-03 -.811E-03 -.333E-03
0.186E+03 -.125E+03 0.270E+02 -.191E+03 0.127E+03 -.294E+02 0.546E+01 -.261E+01 0.240E+01 -.169E-02 -.136E-02 0.233E-02
-.233E+02 0.335E+02 0.716E+02 0.243E+02 -.367E+02 -.761E+02 -.921E+00 0.323E+01 0.452E+01 0.366E-04 -.297E-03 -.243E-03
-.388E+02 -.418E+02 0.548E+02 0.414E+02 0.443E+02 -.593E+02 -.256E+01 -.245E+01 0.447E+01 0.506E-04 -.299E-05 -.380E-03
-.166E+02 -.625E+02 -.338E+02 0.160E+02 0.657E+02 0.385E+02 0.639E+00 -.327E+01 -.470E+01 -.259E-03 0.208E-03 0.176E-03
-.372E+02 0.732E+02 -.106E+02 0.414E+02 -.769E+02 0.109E+02 -.413E+01 0.382E+01 -.272E+00 -.367E-03 -.640E-04 -.673E-04
0.285E+02 0.151E+02 -.727E+02 -.298E+02 -.135E+02 0.779E+02 0.125E+01 -.158E+01 -.522E+01 -.242E-03 -.206E-05 -.174E-03
0.621E+02 0.534E+02 0.183E+02 -.667E+02 -.558E+02 -.205E+02 0.457E+01 0.247E+01 0.223E+01 0.101E-03 0.126E-03 0.112E-03
-.345E+02 0.303E+02 -.168E+01 0.391E+02 -.338E+02 0.191E+01 -.462E+01 0.349E+01 -.240E+00 -.478E-04 -.164E-03 -.140E-04
0.243E+02 -.108E+02 0.443E+02 -.267E+02 0.120E+02 -.494E+02 0.242E+01 -.126E+01 0.510E+01 -.384E-04 -.206E-03 -.299E-05
0.216E+02 -.203E+02 -.416E+02 -.237E+02 0.226E+02 0.464E+02 0.208E+01 -.236E+01 -.483E+01 -.629E-04 -.171E-03 0.433E-04
0.783E+02 0.210E+02 0.193E+01 -.825E+02 -.247E+02 -.204E+01 0.419E+01 0.369E+01 0.118E+00 -.230E-03 -.187E-03 0.303E-03
0.405E+02 -.673E+02 -.345E+02 -.421E+02 0.718E+02 0.376E+02 0.158E+01 -.449E+01 -.306E+01 -.331E-03 -.225E-03 0.230E-03
0.208E+02 -.424E+02 0.636E+02 -.199E+02 0.441E+02 -.687E+02 -.957E+00 -.171E+01 0.516E+01 -.461E-03 -.492E-04 0.287E-04
0.800E+02 0.117E+03 0.182E+03 -.880E+02 -.114E+03 -.215E+03 0.801E+01 -.352E+01 0.326E+02 -.626E-02 0.933E-03 0.283E-02
-.266E+03 0.785E+02 -.180E+03 0.295E+03 -.860E+02 0.198E+03 -.285E+02 0.754E+01 -.177E+02 0.112E-02 -.378E-03 0.597E-03
0.151E+02 -.126E+03 -.216E+03 -.151E+01 0.134E+03 0.248E+03 -.136E+02 -.785E+01 -.317E+02 -.143E-02 0.106E-02 0.514E-02
-----------------------------------------------------------------------------------------------
0.259E+02 -.267E+00 0.170E+02 -.853E-13 0.568E-13 0.284E-13 -.258E+02 0.277E+00 -.170E+02 -.137E-01 -.509E-02 0.840E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07746 10.08103 10.62264 0.049938 0.001091 0.031453
6.92760 10.84380 9.13471 -0.051047 -0.131444 0.012893
7.36140 12.11586 9.16613 0.028041 0.038100 0.046333
4.79630 7.69983 10.96804 -0.050501 0.000505 -0.038507
24.48726 9.99458 9.66879 -0.013644 0.062586 0.028137
3.97013 11.77096 10.78100 0.040555 -0.020270 -0.046221
7.11144 10.22008 8.25124 0.063899 0.002656 0.047950
7.84908 12.58765 8.30794 -0.035552 0.020073 -0.066207
7.24001 12.74108 10.05669 0.028460 -0.034652 -0.009894
5.60599 6.95459 11.01881 0.040713 0.045233 -0.022226
4.55358 8.02440 11.99334 -0.006958 0.021174 0.012737
3.90640 7.22226 10.53256 0.000184 0.014443 -0.016026
25.35556 9.33892 9.71379 -0.044284 0.017964 -0.004640
24.03119 10.23138 8.70788 0.023855 -0.026719 0.060565
24.09340 10.44034 10.58325 0.031964 -0.055006 -0.092266
3.14405 11.04041 10.75923 0.006545 0.012157 0.011111
3.66344 12.64322 11.37606 0.002429 -0.024814 0.030868
4.17039 12.10777 9.74639 -0.028943 -0.016066 0.059904
5.16268 8.79962 10.12792 -0.027791 -0.030427 -0.008766
7.37978 9.68902 11.52011 0.010956 0.060094 -0.034524
5.14068 11.21231 11.38446 -0.068821 0.043323 -0.002674
-----------------------------------------------------------------------------------
total drift: 0.006454 0.004991 0.020076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4885912666 eV
energy without entropy= -112.4849945896 energy(sigma->0) = -112.48739237
d Force = 0.3642537E-03[ 0.232E-04, 0.705E-03] d Energy = 0.3638533E-03 0.400E-06
d Force = 0.1081717E+01[ 0.109E+01, 0.108E+01] d Ewald = 0.1081719E+01-0.252E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7019871E-03 (-0.3730583E-01)
number of electron 53.9999990 magnetization 1.8820039
augmentation part 2.3979892 magnetization 0.1978987
free energy = -0.112489285309E+03 energy without entropy= -0.112487854304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1174663E-03 (-0.9361698E-03)
number of electron 53.9999991 magnetization 1.8812563
augmentation part 2.4014059 magnetization 0.2384116
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3400
0.3400
free energy = -0.112489402775E+03 energy without entropy= -0.112481620620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2864176E-03 (-0.7803764E-04)
number of electron 53.9999991 magnetization 1.8811199
augmentation part 2.3994297 magnetization 0.2158593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
0.8261 0.4127
free energy = -0.112489689193E+03 energy without entropy= -0.112485463791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1286784E-03 (-0.2264011E-04)
number of electron 53.9999990 magnetization 1.8817788
augmentation part 2.3979887 magnetization 0.2005132
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7492
1.0974 0.5751 0.5751
free energy = -0.112489817871E+03 energy without entropy= -0.112487996788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7818702E-04 (-0.2702866E-04)
number of electron 53.9999991 magnetization 1.8813643
augmentation part 2.4003933 magnetization 0.2326251
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9404
2.1281 0.7910 0.4213 0.4213
free energy = -0.112489896058E+03 energy without entropy= -0.112483134356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.8108796E-04 (-0.1392333E-04)
number of electron 53.9999991 magnetization 1.8814765
augmentation part 2.3987321 magnetization 0.2093708
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
2.0982 0.7575 0.7575 0.4136 0.4136
free energy = -0.112489814970E+03 energy without entropy= -0.112486606526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1611764E-03 (-0.3005805E-05)
number of electron 53.9999991 magnetization 1.8815159
augmentation part 2.3987623 magnetization 0.2107033
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8602
2.0133 0.8229 0.8229 0.4133 0.4133 0.6756
free energy = -0.112489976147E+03 energy without entropy= -0.112486539977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2488112E-04 (-0.7115237E-06)
number of electron 53.9999991 magnetization 1.8815265
augmentation part 2.3988464 magnetization 0.2118176
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
2.0270 1.1416 1.1416 0.4133 0.4133 0.6427 0.8122
free energy = -0.112490001028E+03 energy without entropy= -0.112486394023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7688361E-05 (-0.1580470E-06)
number of electron 53.9999991 magnetization 1.8815265
augmentation part 2.3988464 magnetization 0.2118176
free energy = -0.112490008716E+03 energy without entropy= -0.112486399459E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6706 2 -58.9906 3 -59.3039 4 -59.5793 5 -59.0877
6 -59.5672 7 -42.3283 8 -42.4473 9 -42.3354 10 -41.7710
11 -41.8844 12 -41.8635 13 -42.5244 14 -42.5214 15 -42.5172
16 -41.8126 17 -41.8639 18 -41.8539 19 -80.3658 20 -79.7820
21 -80.3069
E-fermi : -5.7349 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 -25.3155 1.00000
2 -24.8021 1.00000
3 -23.2006 1.00000
4 -19.2092 1.00000
5 -17.2731 1.00000
6 -16.9024 1.00000
7 -16.6425 1.00000
8 -14.4636 1.00000
9 -12.7713 1.00000
10 -11.8346 1.00000
11 -11.5235 1.00000
12 -10.9007 1.00000
13 -10.8439 1.00000
14 -10.5951 1.00000
15 -10.5900 1.00000
16 -10.5853 1.00000
17 -10.4869 1.00000
18 -10.1733 1.00000
19 -9.2588 1.00000
20 -8.4653 1.00000
21 -7.9233 1.00000
22 -7.5736 1.00000
23 -7.3250 1.00000
24 -7.0058 1.00000
25 -6.7867 1.00000
26 -6.6652 1.00000
27 -6.3478 1.00006
28 -5.8649 0.94124
29 -1.8365 -0.00000
30 -0.6224 -0.00000
31 -0.4570 -0.00000
32 -0.1526 0.00000
33 -0.0705 0.00000
34 0.1303 0.00000
35 0.1612 0.00000
36 0.2236 0.00000
37 0.2651 0.00000
38 0.2828 0.00000
39 0.3112 0.00000
40 0.3778 0.00000
41 0.3931 0.00000
42 0.4249 0.00000
43 0.4883 0.00000
44 0.5312 0.00000
45 0.5631 0.00000
46 0.5807 0.00000
47 0.6090 0.00000
48 0.6467 0.00000
49 0.6609 0.00000
50 0.6937 0.00000
51 0.7259 0.00000
52 0.7428 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2795 1.00000
2 -24.7830 1.00000
3 -22.1716 1.00000
4 -19.0694 1.00000
5 -16.8865 1.00000
6 -16.6372 1.00000
7 -16.3419 1.00000
8 -14.3579 1.00000
9 -12.7256 1.00000
10 -11.7950 1.00000
11 -11.4701 1.00000
12 -10.8794 1.00000
13 -10.8205 1.00000
14 -10.5679 1.00000
15 -10.4792 1.00000
16 -10.3624 1.00000
17 -10.3573 1.00000
18 -10.0922 1.00000
19 -8.9015 1.00000
20 -7.9757 1.00000
21 -7.6957 1.00000
22 -7.2576 1.00000
23 -7.1385 1.00000
24 -6.6984 1.00000
25 -6.6027 1.00000
26 -6.1849 1.00329
27 -5.6032 0.05541
28 -3.2675 -0.00000
29 -1.6154 -0.00000
30 -0.4854 -0.00000
31 -0.3367 0.00000
32 -0.1384 0.00000
33 -0.0699 0.00000
34 0.1133 0.00000
35 0.1657 0.00000
36 0.2307 0.00000
37 0.2772 0.00000
38 0.3273 0.00000
39 0.3335 0.00000
40 0.3684 0.00000
41 0.4026 0.00000
42 0.4602 0.00000
43 0.4839 0.00000
44 0.5273 0.00000
45 0.5416 0.00000
46 0.5602 0.00000
47 0.5714 0.00000
48 0.6222 0.00000
49 0.6514 0.00000
50 0.6752 0.00000
51 0.7341 0.00000
52 0.7529 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.393 0.000 -0.001 -0.012 0.000 -0.001 -0.023
27.393 38.233 0.000 -0.001 -0.017 0.000 -0.001 -0.032
0.000 0.000 4.354 0.001 0.000 8.122 0.001 0.000
-0.001 -0.001 0.001 4.354 0.001 0.001 8.123 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.122
0.000 0.000 8.122 0.001 0.000 15.162 0.002 0.000
-0.001 -0.001 0.001 8.123 0.002 0.002 15.164 0.004
-0.023 -0.032 0.000 0.002 8.122 0.000 0.004 15.162
pseudopotential strength for first ion, spin component: 2
19.632 27.398 -0.001 0.001 -0.011 -0.001 0.001 -0.021
27.398 38.240 -0.001 0.001 -0.015 -0.001 0.002 -0.029
-0.001 -0.001 4.355 0.001 0.000 8.125 0.002 0.000
0.001 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.011 -0.015 0.000 0.002 4.356 0.000 0.003 8.127
-0.001 -0.001 8.125 0.002 0.000 15.167 0.004 0.000
0.001 0.002 0.002 8.125 0.003 0.004 15.167 0.005
-0.021 -0.029 0.000 0.003 8.127 0.000 0.005 15.170
total augmentation occupancy for first ion, spin component: 1
11.752 -6.087 -0.428 0.897 -0.094 0.191 -0.401 0.035
-6.087 3.348 0.303 -0.625 0.147 -0.127 0.266 -0.045
-0.428 0.303 5.508 0.514 -0.177 -1.759 -0.253 0.076
0.897 -0.625 0.514 4.779 0.466 -0.252 -1.448 -0.214
-0.094 0.147 -0.177 0.466 6.094 0.077 -0.216 -1.979
0.191 -0.127 -1.759 -0.252 0.077 0.587 0.107 -0.034
-0.401 0.266 -0.253 -1.448 -0.216 0.107 0.461 0.094
0.035 -0.045 0.076 -0.214 -1.979 -0.034 0.094 0.672
total augmentation occupancy for first ion, spin component: 2
0.016 -0.014 0.007 -0.011 0.021 -0.002 0.003 -0.012
-0.014 0.008 -0.001 -0.002 -0.026 0.001 -0.000 0.010
0.007 -0.001 -0.007 -0.007 -0.002 -0.001 0.004 -0.000
-0.011 -0.002 -0.007 0.013 0.007 0.004 -0.009 -0.003
0.021 -0.026 -0.002 0.007 0.003 -0.000 -0.003 -0.012
-0.002 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.003 -0.012 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 933.23460 1867.21893 860.79520 104.69685 -220.19858 -157.55586
Hartree 1593.09976 2398.21207 1589.04072 95.67656 -183.98582 -137.68841
E(xc) -214.80576 -214.11216 -214.27516 -0.11077 0.14034 -0.03268
Local -3098.79688 -4826.53841 -3015.14624 -201.33622 396.87164 295.43929
n-local -86.58062 -88.97091 -91.49034 0.15413 -4.43884 0.36210
augment 14.27079 14.25517 14.61925 -0.21499 1.44832 0.11367
Kinetic 855.38253 845.28354 852.01615 1.10815 10.26187 -0.65076
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2514342 -3.7076166 -3.4962582 -0.0262733 0.0989363 -0.0126509
in kB -0.4341145 -0.4950216 -0.4668021 -0.0035079 0.0132095 -0.0016891
external PRESSURE = -0.4653128 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.442E+02 0.101E+01 0.226E+02 0.484E+02 -.125E+01 -.219E+02 -.412E+01 0.197E+00 -.684E+00 -.243E-03 -.633E-03 0.126E-02
-.569E+02 0.352E+02 0.127E+03 0.546E+02 -.374E+02 -.126E+03 0.233E+01 0.216E+01 -.139E+01 0.173E-02 -.209E-02 0.159E-03
-.105E+03 -.161E+03 0.693E+02 0.106E+03 0.161E+03 -.691E+02 -.530E+00 -.771E+00 -.217E+00 0.109E-02 -.414E-03 -.391E-03
0.745E+02 0.197E+03 -.753E+02 -.761E+02 -.202E+03 0.789E+02 0.158E+01 0.548E+01 -.368E+01 0.274E-03 0.104E-02 -.138E-02
0.167E+02 0.913E+00 0.111E+01 -.168E+02 -.934E+00 -.110E+01 0.403E-01 0.479E-01 -.775E-03 -.691E-03 -.344E-03 0.297E-03
0.186E+03 -.124E+03 0.270E+02 -.192E+03 0.127E+03 -.295E+02 0.545E+01 -.258E+01 0.242E+01 0.238E-02 -.222E-02 0.208E-02
-.235E+02 0.336E+02 0.715E+02 0.245E+02 -.369E+02 -.760E+02 -.947E+00 0.324E+01 0.452E+01 0.159E-03 -.155E-03 0.160E-03
-.387E+02 -.418E+02 0.548E+02 0.412E+02 0.442E+02 -.593E+02 -.254E+01 -.245E+01 0.446E+01 0.556E-04 -.684E-04 0.400E-04
-.165E+02 -.626E+02 -.337E+02 0.158E+02 0.658E+02 0.384E+02 0.653E+00 -.328E+01 -.472E+01 0.539E-06 -.164E-03 -.284E-04
-.374E+02 0.731E+02 -.106E+02 0.415E+02 -.768E+02 0.108E+02 -.414E+01 0.381E+01 -.264E+00 -.651E-05 0.321E-03 -.207E-03
0.286E+02 0.152E+02 -.726E+02 -.298E+02 -.136E+02 0.779E+02 0.126E+01 -.156E+01 -.521E+01 0.242E-03 0.308E-03 -.334E-03
0.621E+02 0.534E+02 0.185E+02 -.667E+02 -.559E+02 -.208E+02 0.457E+01 0.247E+01 0.226E+01 0.444E-03 0.337E-03 0.227E-04
-.344E+02 0.305E+02 -.168E+01 0.389E+02 -.340E+02 0.192E+01 -.460E+01 0.351E+01 -.241E+00 0.931E-03 -.102E-02 0.122E-03
0.244E+02 -.106E+02 0.443E+02 -.268E+02 0.118E+02 -.494E+02 0.244E+01 -.124E+01 0.510E+01 -.745E-03 0.944E-04 -.110E-02
0.217E+02 -.202E+02 -.417E+02 -.238E+02 0.225E+02 0.465E+02 0.210E+01 -.234E+01 -.485E+01 -.644E-03 0.327E-03 0.112E-02
0.782E+02 0.211E+02 0.193E+01 -.824E+02 -.247E+02 -.204E+01 0.418E+01 0.369E+01 0.120E+00 0.531E-03 0.230E-04 0.198E-03
0.407E+02 -.673E+02 -.344E+02 -.423E+02 0.717E+02 0.375E+02 0.160E+01 -.449E+01 -.305E+01 0.404E-03 -.507E-03 -.243E-04
0.208E+02 -.424E+02 0.636E+02 -.199E+02 0.441E+02 -.688E+02 -.955E+00 -.172E+01 0.517E+01 0.160E-03 -.238E-03 0.307E-03
0.802E+02 0.117E+03 0.181E+03 -.882E+02 -.113E+03 -.214E+03 0.805E+01 -.359E+01 0.326E+02 -.252E-02 -.220E-03 0.276E-02
-.266E+03 0.785E+02 -.180E+03 0.295E+03 -.859E+02 0.198E+03 -.285E+02 0.753E+01 -.176E+02 0.152E-02 0.281E-02 -.566E-02
0.144E+02 -.127E+03 -.216E+03 -.735E+00 0.135E+03 0.248E+03 -.137E+02 -.797E+01 -.318E+02 -.134E-02 0.275E-02 0.324E-02
-----------------------------------------------------------------------------------------------
0.258E+02 -.134E+00 0.171E+02 0.497E-13 0.284E-13 -.142E-12 -.258E+02 0.135E+00 -.171E+02 0.373E-02 -.618E-04 0.263E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07684 10.08360 10.62443 0.057974 -0.043533 0.028426
6.92817 10.84180 9.13443 -0.016383 -0.034605 0.032763
7.36327 12.11533 9.16429 0.003287 -0.040385 -0.008553
4.79491 7.69970 10.96747 -0.033731 0.025922 -0.033837
24.48895 9.99746 9.66853 0.002881 0.026548 0.007173
3.97024 11.76966 10.78304 0.000158 0.000500 -0.026273
7.11609 10.21759 8.25294 0.054862 -0.012284 0.035469
7.84969 12.58802 8.30454 -0.043349 -0.004479 -0.038244
7.23981 12.74087 10.05281 0.025659 -0.009677 0.022896
5.60656 6.95660 11.01695 0.035606 0.038714 -0.018726
4.55051 8.02198 11.99339 -0.006827 0.015733 0.004760
3.90681 7.22359 10.52840 -0.014659 -0.004617 -0.013166
25.35480 9.33803 9.71378 -0.050851 0.029422 -0.004587
24.03053 10.23041 8.70803 0.023135 -0.020190 0.055931
24.09281 10.43916 10.58278 0.022527 -0.037008 -0.065810
3.14512 11.03760 10.76094 0.016274 0.012619 0.012219
3.66022 12.64178 11.37708 0.004341 -0.029812 0.028885
4.16983 12.10678 9.74932 -0.024002 -0.010416 0.033830
5.16020 8.80187 10.12988 -0.004829 0.008636 0.001392
7.38096 9.69172 11.52035 -0.005529 0.068022 -0.044393
5.14148 11.21557 11.38760 -0.046543 0.020891 -0.010155
-----------------------------------------------------------------------------------
total drift: 0.008347 0.000267 0.018202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4900087161 eV
energy without entropy= -112.4863994595 energy(sigma->0) = -112.48880563
d Force = 0.1450142E-02[ 0.107E-02, 0.183E-02] d Energy = 0.1417450E-02 0.327E-04
d Force = 0.9312847E+00[ 0.939E+00, 0.924E+00] d Ewald = 0.9312835E+00 0.119E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001417 1 .order -0.001450 -0.001831 -0.001069
(g-gl).g = 0.472E-02 g.g = 0.485E-02 gl.gl = 0.450E-02
g(Force) = 0.485E-02 g(Stress)= 0.000E+00 ortho = 0.671E-04
gamma = 1.04820
trial = 0.37190
opt step = 0.89330 (harmonic = 0.89330) maximal distance =0.01116467
next E = -112.490791 (d E = -0.00220)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.6890255E-03 (-0.7330778E-01)
number of electron 53.9999989 magnetization 1.8832883
augmentation part 2.3970851 magnetization 0.1915879
free energy = -0.112489312002E+03 energy without entropy= -0.112488816731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2772892E-03 (-0.1856132E-02)
number of electron 53.9999990 magnetization 1.8822203
augmentation part 2.4019647 magnetization 0.2492265
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3418
0.3418
free energy = -0.112489589291E+03 energy without entropy= -0.112480153428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5889623E-03 (-0.1574863E-03)
number of electron 53.9999989 magnetization 1.8820354
augmentation part 2.3991210 magnetization 0.2168115
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
0.8265 0.4099
free energy = -0.112490178254E+03 energy without entropy= -0.112485723272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2230663E-03 (-0.4394823E-04)
number of electron 53.9999989 magnetization 1.8829149
augmentation part 2.3971919 magnetization 0.1969012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
1.1280 0.5794 0.5794
free energy = -0.112490401320E+03 energy without entropy= -0.112489077033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1341558E-03 (-0.5225690E-04)
number of electron 53.9999990 magnetization 1.8822836
augmentation part 2.4005095 magnetization 0.2413248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
2.1233 0.7953 0.4221 0.4221
free energy = -0.112490535476E+03 energy without entropy= -0.112482432003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1853887E-03 (-0.2814185E-04)
number of electron 53.9999989 magnetization 1.8824400
augmentation part 2.3981015 magnetization 0.2075426
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8832
2.0602 0.7649 0.7649 0.4131 0.4131
free energy = -0.112490350087E+03 energy without entropy= -0.112487346865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3063226E-03 (-0.6511613E-05)
number of electron 53.9999989 magnetization 1.8824806
augmentation part 2.3981925 magnetization 0.2100333
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8508
1.9552 0.8218 0.8218 0.4133 0.4133 0.6795
free energy = -0.112490656410E+03 energy without entropy= -0.112487238526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3685054E-04 (-0.1354915E-05)
number of electron 53.9999989 magnetization 1.8824880
augmentation part 2.3983010 magnetization 0.2115222
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9532
1.9798 1.1991 1.1991 0.4130 0.4130 0.8225 0.6463
free energy = -0.112490693260E+03 energy without entropy= -0.112487047255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1382709E-04 (-0.3787475E-06)
number of electron 53.9999989 magnetization 1.8825644
augmentation part 2.3983166 magnetization 0.2116021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
2.1265 1.8289 1.8289 0.4131 0.4131 0.7738 0.7738 0.6545
free energy = -0.112490707087E+03 energy without entropy= -0.112487062496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6252025E-04 (-0.1225763E-05)
number of electron 53.9999989 magnetization 1.8826260
augmentation part 2.3983388 magnetization 0.2115937
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0880
2.2762 1.7834 1.7834 0.9043 0.9043 0.4132 0.4132 0.7013 0.6128
free energy = -0.112490769608E+03 energy without entropy= -0.112487128756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 11) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3840629E-04 (-0.3900311E-06)
number of electron 53.9999989 magnetization 1.8826721
augmentation part 2.3983411 magnetization 0.2116630
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.3892 1.7521 1.7521 1.0949 1.0949 0.4131 0.4131 0.8558 0.7026 0.6167
free energy = -0.112490808014E+03 energy without entropy= -0.112487155355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1653791E-04 (-0.1920480E-06)
number of electron 53.9999989 magnetization 1.8826985
augmentation part 2.3983675 magnetization 0.2120965
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
2.4291 1.7765 1.7765 1.0619 1.0619 0.4132 0.4132 0.8618 0.8618 0.6636
0.6224
free energy = -0.112490824552E+03 energy without entropy= -0.112487111013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9161142E-05 (-0.3848263E-07)
number of electron 53.9999989 magnetization 1.8826985
augmentation part 2.3983675 magnetization 0.2120965
free energy = -0.112490833713E+03 energy without entropy= -0.112487070707E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6795 2 -59.0016 3 -59.3154 4 -59.5775 5 -59.0804
6 -59.5672 7 -42.3403 8 -42.4446 9 -42.3561 10 -41.7718
11 -41.8810 12 -41.8710 13 -42.5147 14 -42.5185 15 -42.5246
16 -41.8090 17 -41.8584 18 -41.8647 19 -80.3589 20 -79.7807
21 -80.3190
E-fermi : -5.7302 XC(G=0): -0.2657 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3169 1.00000
2 -24.8066 1.00000
3 -23.1968 1.00000
4 -19.2047 1.00000
5 -17.2710 1.00000
6 -16.9001 1.00000
7 -16.6426 1.00000
8 -14.4737 1.00000
9 -12.7762 1.00000
10 -11.8328 1.00000
11 -11.5279 1.00000
12 -10.8995 1.00000
13 -10.8465 1.00000
14 -10.5934 1.00000
15 -10.5904 1.00000
16 -10.5869 1.00000
17 -10.4870 1.00000
18 -10.1699 1.00000
19 -9.2637 1.00000
20 -8.4644 1.00000
21 -7.9284 1.00000
22 -7.5746 1.00000
23 -7.3254 1.00000
24 -7.0013 1.00000
25 -6.7846 1.00000
26 -6.6706 1.00000
27 -6.3499 1.00005
28 -5.8604 0.94148
29 -1.8550 -0.00000
30 -0.6215 -0.00000
31 -0.4588 -0.00000
32 -0.1572 0.00000
33 -0.0727 0.00000
34 0.1277 0.00000
35 0.1575 0.00000
36 0.2194 0.00000
37 0.2623 0.00000
38 0.2806 0.00000
39 0.3038 0.00000
40 0.3667 0.00000
41 0.3921 0.00000
42 0.4232 0.00000
43 0.4846 0.00000
44 0.5289 0.00000
45 0.5562 0.00000
46 0.5742 0.00000
47 0.5968 0.00000
48 0.6391 0.00000
49 0.6528 0.00000
50 0.6894 0.00000
51 0.7236 0.00000
52 0.7398 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2817 1.00000
2 -24.7876 1.00000
3 -22.1682 1.00000
4 -19.0635 1.00000
5 -16.8842 1.00000
6 -16.6374 1.00000
7 -16.3395 1.00000
8 -14.3676 1.00000
9 -12.7305 1.00000
10 -11.7937 1.00000
11 -11.4742 1.00000
12 -10.8785 1.00000
13 -10.8236 1.00000
14 -10.5727 1.00000
15 -10.4794 1.00000
16 -10.3604 1.00000
17 -10.3542 1.00000
18 -10.0889 1.00000
19 -8.9084 1.00000
20 -7.9808 1.00000
21 -7.6947 1.00000
22 -7.2561 1.00000
23 -7.1386 1.00000
24 -6.7022 1.00000
25 -6.6043 1.00000
26 -6.1861 1.00293
27 -5.5986 0.05554
28 -3.2627 -0.00000
29 -1.6303 -0.00000
30 -0.4866 -0.00000
31 -0.3473 0.00000
32 -0.1413 0.00000
33 -0.0666 0.00000
34 0.1167 0.00000
35 0.1661 0.00000
36 0.2280 0.00000
37 0.2801 0.00000
38 0.3224 0.00000
39 0.3409 0.00000
40 0.3655 0.00000
41 0.3993 0.00000
42 0.4672 0.00000
43 0.4874 0.00000
44 0.5274 0.00000
45 0.5508 0.00000
46 0.5643 0.00000
47 0.5744 0.00000
48 0.6217 0.00000
49 0.6562 0.00000
50 0.6754 0.00000
51 0.7357 0.00000
52 0.7575 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.394 0.000 -0.001 -0.012 0.000 -0.001 -0.023
27.394 38.234 0.000 -0.001 -0.017 0.001 -0.001 -0.032
0.000 0.000 4.354 0.001 0.000 8.122 0.001 0.000
-0.001 -0.001 0.001 4.354 0.001 0.001 8.123 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.122
0.000 0.001 8.122 0.001 0.000 15.162 0.002 0.000
-0.001 -0.001 0.001 8.123 0.002 0.002 15.164 0.004
-0.023 -0.032 0.000 0.002 8.122 0.000 0.004 15.162
pseudopotential strength for first ion, spin component: 2
19.633 27.399 -0.000 0.001 -0.011 -0.001 0.001 -0.021
27.399 38.241 -0.000 0.001 -0.015 -0.001 0.002 -0.029
-0.000 -0.000 4.355 0.001 -0.000 8.125 0.002 -0.000
0.001 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.011 -0.015 -0.000 0.002 4.356 -0.000 0.003 8.127
-0.001 -0.001 8.125 0.002 -0.000 15.167 0.004 -0.000
0.001 0.002 0.002 8.125 0.003 0.004 15.167 0.005
-0.021 -0.029 -0.000 0.003 8.127 -0.000 0.005 15.170
total augmentation occupancy for first ion, spin component: 1
11.712 -6.063 -0.415 0.894 -0.085 0.186 -0.401 0.031
-6.063 3.334 0.295 -0.623 0.142 -0.124 0.266 -0.043
-0.415 0.295 5.484 0.517 -0.181 -1.750 -0.253 0.077
0.894 -0.623 0.517 4.770 0.457 -0.252 -1.444 -0.211
-0.085 0.142 -0.181 0.457 6.081 0.078 -0.212 -1.974
0.186 -0.124 -1.750 -0.252 0.078 0.584 0.107 -0.034
-0.401 0.266 -0.253 -1.444 -0.212 0.107 0.459 0.093
0.031 -0.043 0.077 -0.211 -1.974 -0.034 0.093 0.670
total augmentation occupancy for first ion, spin component: 2
0.015 -0.014 0.006 -0.011 0.021 -0.002 0.003 -0.012
-0.014 0.008 -0.001 -0.002 -0.026 0.000 -0.000 0.010
0.006 -0.001 -0.007 -0.007 -0.002 -0.001 0.003 -0.000
-0.011 -0.002 -0.007 0.013 0.007 0.004 -0.008 -0.002
0.021 -0.026 -0.002 0.007 0.002 -0.000 -0.003 -0.012
-0.002 0.000 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.003 -0.008 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.002 -0.012 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 934.67512 1864.34746 860.89573 104.54318 -218.48160 -157.94634
Hartree 1593.81006 2396.25739 1588.97169 95.98300 -182.71938 -137.94520
E(xc) -214.79036 -214.09992 -214.26749 -0.11077 0.13947 -0.03170
Local -3100.83417 -4821.94763 -3015.03428 -201.64391 393.96248 296.11463
n-local -86.59246 -89.02759 -91.46815 0.13471 -4.40561 0.34555
augment 14.27038 14.26995 14.60631 -0.20896 1.43781 0.11199
Kinetic 855.20538 845.41838 851.89282 1.17288 10.19635 -0.65527
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3119202 -3.8377995 -3.4592113 -0.1298740 0.1295101 -0.0063391
in kB -0.4421903 -0.5124030 -0.4618558 -0.0173401 0.0172915 -0.0008464
external PRESSURE = -0.4721497 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.439E+02 0.108E+01 0.224E+02 0.481E+02 -.134E+01 -.217E+02 -.415E+01 0.160E+00 -.696E+00 -.362E-03 -.561E-03 -.983E-03
-.567E+02 0.352E+02 0.127E+03 0.544E+02 -.373E+02 -.126E+03 0.239E+01 0.223E+01 -.137E+01 0.327E-03 -.183E-03 -.740E-03
-.105E+03 -.160E+03 0.697E+02 0.106E+03 0.161E+03 -.696E+02 -.563E+00 -.787E+00 -.253E+00 0.101E-03 0.216E-05 -.812E-03
0.743E+02 0.197E+03 -.751E+02 -.759E+02 -.203E+03 0.788E+02 0.159E+01 0.552E+01 -.365E+01 -.676E-04 -.223E-04 -.603E-03
0.162E+02 0.317E+00 0.125E+01 -.162E+02 -.324E+00 -.126E+01 0.222E-01 -.149E-01 -.991E-02 -.782E-03 -.811E-03 0.150E-03
0.187E+03 -.124E+03 0.271E+02 -.192E+03 0.127E+03 -.295E+02 0.544E+01 -.253E+01 0.244E+01 -.508E-03 -.853E-05 -.353E-03
-.238E+02 0.338E+02 0.714E+02 0.249E+02 -.370E+02 -.759E+02 -.983E+00 0.325E+01 0.452E+01 0.790E-04 -.298E-04 -.446E-04
-.385E+02 -.417E+02 0.548E+02 0.410E+02 0.441E+02 -.592E+02 -.252E+01 -.245E+01 0.445E+01 -.195E-05 -.180E-04 -.924E-04
-.163E+02 -.627E+02 -.336E+02 0.156E+02 0.660E+02 0.384E+02 0.673E+00 -.331E+01 -.473E+01 0.342E-05 -.296E-05 -.289E-03
-.375E+02 0.730E+02 -.104E+02 0.417E+02 -.767E+02 0.107E+02 -.416E+01 0.379E+01 -.254E+00 0.458E-05 -.277E-04 -.132E-03
0.286E+02 0.153E+02 -.726E+02 -.299E+02 -.138E+02 0.778E+02 0.127E+01 -.155E+01 -.521E+01 -.382E-04 -.117E-04 -.470E-04
0.621E+02 0.534E+02 0.189E+02 -.667E+02 -.559E+02 -.212E+02 0.457E+01 0.246E+01 0.229E+01 0.661E-04 0.203E-04 -.789E-04
-.342E+02 0.307E+02 -.169E+01 0.387E+02 -.342E+02 0.193E+01 -.458E+01 0.353E+01 -.242E+00 -.432E-03 -.112E-04 0.188E-04
0.245E+02 -.104E+02 0.443E+02 -.269E+02 0.116E+02 -.494E+02 0.246E+01 -.121E+01 0.510E+01 -.444E-04 -.274E-03 0.319E-03
0.219E+02 -.200E+02 -.418E+02 -.240E+02 0.223E+02 0.466E+02 0.213E+01 -.232E+01 -.487E+01 -.597E-04 -.338E-03 -.247E-03
0.782E+02 0.212E+02 0.194E+01 -.823E+02 -.248E+02 -.205E+01 0.417E+01 0.369E+01 0.123E+00 0.348E-04 -.174E-04 0.109E-06
0.409E+02 -.672E+02 -.343E+02 -.426E+02 0.716E+02 0.374E+02 0.162E+01 -.448E+01 -.303E+01 -.447E-04 -.595E-04 -.869E-04
0.209E+02 -.424E+02 0.637E+02 -.199E+02 0.442E+02 -.689E+02 -.953E+00 -.173E+01 0.519E+01 0.278E-05 -.426E-05 -.378E-04
0.804E+02 0.116E+03 0.181E+03 -.885E+02 -.112E+03 -.213E+03 0.810E+01 -.369E+01 0.325E+02 -.733E-03 -.523E-03 -.650E-03
-.266E+03 0.784E+02 -.180E+03 0.295E+03 -.859E+02 0.197E+03 -.286E+02 0.752E+01 -.175E+02 0.136E-03 -.612E-03 -.905E-03
0.135E+02 -.127E+03 -.217E+03 0.340E+00 0.135E+03 0.249E+03 -.138E+02 -.813E+01 -.319E+02 -.846E-03 0.337E-04 -.336E-03
-----------------------------------------------------------------------------------------------
0.258E+02 0.582E-01 0.172E+02 -.213E-13 0.284E-13 0.853E-13 -.258E+02 -.495E-01 -.171E+02 -.316E-02 -.346E-02 -.595E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07598 10.08720 10.62693 0.069018 -0.103233 0.026934
6.92898 10.83899 9.13404 0.032303 0.103569 0.059539
7.36590 12.11459 9.16171 -0.033163 -0.149032 -0.086007
4.79296 7.69952 10.96667 -0.010636 0.061026 -0.027888
24.49132 10.00149 9.66818 0.025684 -0.023054 -0.022355
3.97039 11.76783 10.78591 -0.055848 0.028958 0.002964
7.12260 10.21409 8.25532 0.042698 -0.033591 0.018571
7.85055 12.58853 8.29978 -0.053650 -0.039152 0.001092
7.23952 12.74056 10.04736 0.021641 0.025125 0.068905
5.60735 6.95943 11.01434 0.028418 0.029417 -0.013901
4.54622 8.01860 11.99346 -0.006160 0.007521 -0.007113
3.90737 7.22546 10.52257 -0.034164 -0.031102 -0.008842
25.35373 9.33677 9.71377 -0.058817 0.044443 -0.004370
24.02961 10.22905 8.70823 0.021959 -0.011428 0.048757
24.09198 10.43751 10.58212 0.008974 -0.012252 -0.027766
3.14661 11.03365 10.76334 0.030892 0.013105 0.014007
3.65571 12.63978 11.37851 0.007806 -0.037980 0.025804
4.16904 12.10540 9.75342 -0.016597 -0.003232 -0.002503
5.15672 8.80503 10.13263 0.025896 0.063015 0.016191
7.38263 9.69549 11.52068 -0.029950 0.078168 -0.059417
5.14260 11.22015 11.39200 -0.016302 -0.010291 -0.022603
-----------------------------------------------------------------------------------
total drift: 0.004874 0.005234 0.014290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4908337129 eV
energy without entropy= -112.4870707075 energy(sigma->0) = -112.48957938
d Force = 0.7567869E-03[ 0.149E-04, 0.150E-02] d Energy = 0.8249969E-03-0.682E-04
d Force = 0.1330436E+01[ 0.134E+01, 0.132E+01] d Ewald = 0.1330433E+01 0.300E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4020757E-03 (-0.4126930E-01)
number of electron 53.9999986 magnetization 1.8830931
augmentation part 2.3984643 magnetization 0.2080396
free energy = -0.112491226627E+03 energy without entropy= -0.112488058532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3310844E-03 (-0.9055647E-03)
number of electron 53.9999986 magnetization 1.8825770
augmentation part 2.3997940 magnetization 0.2219243
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6295
0.6295
free energy = -0.112491557712E+03 energy without entropy= -0.112486193348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2475816E-03 (-0.5245044E-04)
number of electron 53.9999986 magnetization 1.8827998
augmentation part 2.3982204 magnetization 0.2058918
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6414
0.8651 0.4177
free energy = -0.112491805294E+03 energy without entropy= -0.112489014261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6120326E-04 (-0.1601955E-04)
number of electron 53.9999986 magnetization 1.8830349
augmentation part 2.3985866 magnetization 0.2102730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0114
1.7850 0.7843 0.4648
free energy = -0.112491866497E+03 energy without entropy= -0.112488318000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8763433E-04 (-0.1939373E-04)
number of electron 53.9999986 magnetization 1.8826319
augmentation part 2.3998094 magnetization 0.2273176
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9730
2.1192 0.7908 0.4909 0.4909
free energy = -0.112491954131E+03 energy without entropy= -0.112485832718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.8528174E-04 (-0.1003825E-04)
number of electron 53.9999986 magnetization 1.8827553
augmentation part 2.3983353 magnetization 0.2070142
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
2.1127 0.8277 0.6907 0.4152 0.4152
free energy = -0.112491868849E+03 energy without entropy= -0.112488837916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1080618E-03 (-0.2093636E-05)
number of electron 53.9999986 magnetization 1.8827889
augmentation part 2.3985776 magnetization 0.2104832
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8726
2.0225 0.8393 0.8393 0.6813 0.4268 0.4268
free energy = -0.112491976911E+03 energy without entropy= -0.112488391310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3072454E-04 (-0.9379600E-06)
number of electron 53.9999986 magnetization 1.8827905
augmentation part 2.3987017 magnetization 0.2120724
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
2.0198 1.0172 1.0172 0.7894 0.6322 0.4252 0.4252
free energy = -0.112492007636E+03 energy without entropy= -0.112488177698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1104436E-04 (-0.1370970E-06)
number of electron 53.9999986 magnetization 1.8828259
augmentation part 2.3986956 magnetization 0.2119907
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
2.1292 1.7951 1.7951 0.4242 0.4242 0.8522 0.7119 0.6678
free energy = -0.112492018680E+03 energy without entropy= -0.112488207245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3811227E-04 (-0.4281782E-06)
number of electron 53.9999986 magnetization 1.8828346
augmentation part 2.3987025 magnetization 0.2121833
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0650
2.2345 1.7918 1.7918 0.4247 0.4247 0.7944 0.7944 0.7172 0.6114
free energy = -0.112492056792E+03 energy without entropy= -0.112488207572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1855533E-04 (-0.1209420E-06)
number of electron 53.9999986 magnetization 1.8828452
augmentation part 2.3987059 magnetization 0.2120830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0890
2.3352 1.6865 1.6865 1.1371 1.1371 0.4246 0.4246 0.7744 0.6421 0.6421
free energy = -0.112492075348E+03 energy without entropy= -0.112488241413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1366946E-04 (-0.1430840E-06)
number of electron 53.9999986 magnetization 1.8828572
augmentation part 2.3987317 magnetization 0.2120847
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0819
2.3899 1.7134 1.7134 1.1461 1.1461 0.4246 0.4246 0.8331 0.8331 0.6201
0.6561
free energy = -0.112492089017E+03 energy without entropy= -0.112488259587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6659086E-05 (-0.3622297E-07)
number of electron 53.9999986 magnetization 1.8828572
augmentation part 2.3987317 magnetization 0.2120847
free energy = -0.112492095676E+03 energy without entropy= -0.112488239471E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6800 2 -59.0047 3 -59.3164 4 -59.5809 5 -59.0776
6 -59.5599 7 -42.3327 8 -42.4447 9 -42.3360 10 -41.7677
11 -41.8801 12 -41.8724 13 -42.5237 14 -42.5259 15 -42.5306
16 -41.8088 17 -41.8590 18 -41.8672 19 -80.3610 20 -79.7788
21 -80.3125
E-fermi : -5.7312 XC(G=0): -0.2668 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3147 1.00000
2 -24.8044 1.00000
3 -23.2019 1.00000
4 -19.2151 1.00000
5 -17.2785 1.00000
6 -16.8986 1.00000
7 -16.6399 1.00000
8 -14.4654 1.00000
9 -12.7744 1.00000
10 -11.8334 1.00000
11 -11.5248 1.00000
12 -10.9024 1.00000
13 -10.8463 1.00000
14 -10.5981 1.00000
15 -10.5935 1.00000
16 -10.5902 1.00000
17 -10.4854 1.00000
18 -10.1698 1.00000
19 -9.2572 1.00000
20 -8.4636 1.00000
21 -7.9291 1.00000
22 -7.5762 1.00000
23 -7.3266 1.00000
24 -7.0014 1.00000
25 -6.7850 1.00000
26 -6.6655 1.00000
27 -6.3504 1.00005
28 -5.8614 0.94145
29 -1.8452 -0.00000
30 -0.6226 -0.00000
31 -0.4590 -0.00000
32 -0.1592 0.00000
33 -0.0733 0.00000
34 0.1188 0.00000
35 0.1607 0.00000
36 0.2145 0.00000
37 0.2588 0.00000
38 0.2780 0.00000
39 0.2979 0.00000
40 0.3582 0.00000
41 0.3867 0.00000
42 0.4169 0.00000
43 0.4800 0.00000
44 0.5188 0.00000
45 0.5465 0.00000
46 0.5622 0.00000
47 0.5805 0.00000
48 0.6264 0.00000
49 0.6491 0.00000
50 0.6818 0.00000
51 0.7180 0.00000
52 0.7360 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2795 1.00000
2 -24.7856 1.00000
3 -22.1777 1.00000
4 -19.0726 1.00000
5 -16.8828 1.00000
6 -16.6347 1.00000
7 -16.3472 1.00000
8 -14.3581 1.00000
9 -12.7285 1.00000
10 -11.7936 1.00000
11 -11.4707 1.00000
12 -10.8809 1.00000
13 -10.8235 1.00000
14 -10.5725 1.00000
15 -10.4778 1.00000
16 -10.3649 1.00000
17 -10.3606 1.00000
18 -10.0862 1.00000
19 -8.9031 1.00000
20 -7.9811 1.00000
21 -7.6925 1.00000
22 -7.2641 1.00000
23 -7.1413 1.00000
24 -6.6997 1.00000
25 -6.6015 1.00000
26 -6.1897 1.00279
27 -5.5997 0.05571
28 -3.2642 -0.00000
29 -1.6194 -0.00000
30 -0.4879 -0.00000
31 -0.3507 0.00000
32 -0.1428 0.00000
33 -0.0647 0.00000
34 0.1230 0.00000
35 0.1669 0.00000
36 0.2333 0.00000
37 0.2854 0.00000
38 0.3235 0.00000
39 0.3528 0.00000
40 0.3614 0.00000
41 0.4038 0.00000
42 0.4775 0.00000
43 0.4912 0.00000
44 0.5322 0.00000
45 0.5556 0.00000
46 0.5756 0.00000
47 0.5862 0.00000
48 0.6272 0.00000
49 0.6588 0.00000
50 0.6803 0.00000
51 0.7410 0.00000
52 0.7624 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.394 0.000 -0.001 -0.012 0.000 -0.001 -0.023
27.394 38.235 0.000 -0.001 -0.017 0.000 -0.002 -0.032
0.000 0.000 4.354 0.001 0.000 8.122 0.001 0.000
-0.001 -0.001 0.001 4.354 0.001 0.001 8.123 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.122
0.000 0.000 8.122 0.001 0.000 15.162 0.002 0.000
-0.001 -0.002 0.001 8.123 0.002 0.002 15.164 0.004
-0.023 -0.032 0.000 0.002 8.122 0.000 0.004 15.162
pseudopotential strength for first ion, spin component: 2
19.633 27.399 -0.000 0.001 -0.011 -0.001 0.001 -0.021
27.399 38.242 -0.001 0.001 -0.015 -0.001 0.001 -0.029
-0.000 -0.001 4.355 0.001 -0.000 8.125 0.002 -0.000
0.001 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.011 -0.015 -0.000 0.002 4.356 -0.000 0.003 8.127
-0.001 -0.001 8.125 0.002 -0.000 15.167 0.003 -0.000
0.001 0.001 0.002 8.125 0.003 0.003 15.167 0.005
-0.021 -0.029 -0.000 0.003 8.127 -0.000 0.005 15.170
total augmentation occupancy for first ion, spin component: 1
11.716 -6.066 -0.430 0.897 -0.060 0.191 -0.402 0.021
-6.066 3.336 0.303 -0.623 0.126 -0.127 0.266 -0.037
-0.430 0.303 5.473 0.515 -0.174 -1.746 -0.252 0.074
0.897 -0.623 0.515 4.769 0.475 -0.251 -1.444 -0.218
-0.060 0.126 -0.174 0.475 6.098 0.075 -0.219 -1.980
0.191 -0.127 -1.746 -0.251 0.075 0.582 0.107 -0.033
-0.402 0.266 -0.252 -1.444 -0.219 0.107 0.459 0.096
0.021 -0.037 0.074 -0.218 -1.980 -0.033 0.096 0.673
total augmentation occupancy for first ion, spin component: 2
0.016 -0.015 0.007 -0.011 0.021 -0.002 0.003 -0.012
-0.015 0.009 -0.001 -0.002 -0.027 0.001 -0.000 0.010
0.007 -0.001 -0.006 -0.007 -0.002 -0.001 0.004 -0.000
-0.011 -0.002 -0.007 0.014 0.007 0.004 -0.009 -0.003
0.021 -0.027 -0.002 0.007 0.003 -0.000 -0.003 -0.012
-0.002 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.003 -0.012 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 936.60843 1863.03111 860.56294 105.12579 -217.74724 -158.03437
Hartree 1595.01785 2395.14424 1589.15445 96.22418 -181.93752 -138.32498
E(xc) -214.80052 -214.10866 -214.28168 -0.10953 0.13861 -0.03467
Local -3103.92111 -4819.50204 -3014.91407 -202.42999 392.41928 296.64292
n-local -86.58038 -89.08272 -91.46113 0.14002 -4.38417 0.38870
augment 14.26905 14.27726 14.59815 -0.20618 1.42915 0.10512
Kinetic 855.21176 845.59096 851.92558 1.14799 10.16427 -0.65861
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2507821 -3.7056922 -3.4716081 -0.1077267 0.0823841 0.0841249
in kB -0.4340275 -0.4947647 -0.4635110 -0.0143831 0.0109995 0.0112319
external PRESSURE = -0.4641010 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.435E+02 0.102E+01 0.223E+02 0.478E+02 -.131E+01 -.215E+02 -.426E+01 0.235E+00 -.762E+00 0.392E-03 -.148E-02 -.602E-03
-.563E+02 0.356E+02 0.127E+03 0.539E+02 -.378E+02 -.126E+03 0.243E+01 0.219E+01 -.139E+01 0.490E-03 -.641E-03 -.350E-03
-.105E+03 -.160E+03 0.701E+02 0.106E+03 0.161E+03 -.699E+02 -.580E+00 -.711E+00 -.220E+00 0.295E-03 -.634E-03 -.783E-03
0.742E+02 0.197E+03 -.749E+02 -.758E+02 -.203E+03 0.785E+02 0.160E+01 0.553E+01 -.364E+01 0.321E-03 -.284E-03 -.479E-03
0.159E+02 -.126E+00 0.130E+01 -.159E+02 0.142E+00 -.132E+01 -.650E-02 -.432E-01 -.459E-02 -.532E-03 -.661E-03 0.694E-04
0.187E+03 -.124E+03 0.271E+02 -.192E+03 0.126E+03 -.295E+02 0.544E+01 -.252E+01 0.244E+01 -.431E-03 -.443E-03 -.437E-03
-.240E+02 0.339E+02 0.712E+02 0.251E+02 -.372E+02 -.757E+02 -.100E+01 0.325E+01 0.450E+01 0.917E-04 -.153E-03 -.157E-04
-.384E+02 -.418E+02 0.547E+02 0.408E+02 0.442E+02 -.592E+02 -.250E+01 -.246E+01 0.444E+01 0.498E-04 -.980E-04 -.111E-03
-.162E+02 -.627E+02 -.334E+02 0.156E+02 0.660E+02 0.381E+02 0.675E+00 -.330E+01 -.470E+01 0.899E-04 -.117E-03 -.246E-03
-.376E+02 0.729E+02 -.103E+02 0.418E+02 -.766E+02 0.106E+02 -.416E+01 0.377E+01 -.247E+00 0.215E-04 0.986E-05 -.990E-04
0.287E+02 0.155E+02 -.725E+02 -.300E+02 -.139E+02 0.777E+02 0.127E+01 -.153E+01 -.521E+01 0.846E-04 -.137E-03 -.125E-03
0.620E+02 0.534E+02 0.191E+02 -.666E+02 -.559E+02 -.214E+02 0.456E+01 0.246E+01 0.231E+01 0.161E-03 -.257E-04 -.367E-04
-.342E+02 0.308E+02 -.172E+01 0.387E+02 -.344E+02 0.196E+01 -.458E+01 0.356E+01 -.245E+00 -.124E-03 -.165E-03 0.180E-04
0.246E+02 -.103E+02 0.444E+02 -.271E+02 0.115E+02 -.495E+02 0.248E+01 -.120E+01 0.511E+01 -.132E-03 -.156E-03 0.115E-04
0.220E+02 -.199E+02 -.418E+02 -.242E+02 0.222E+02 0.467E+02 0.215E+01 -.231E+01 -.489E+01 -.132E-03 -.155E-03 0.251E-04
0.781E+02 0.213E+02 0.193E+01 -.823E+02 -.250E+02 -.204E+01 0.417E+01 0.371E+01 0.124E+00 -.650E-05 -.170E-03 -.342E-04
0.411E+02 -.671E+02 -.343E+02 -.428E+02 0.716E+02 0.374E+02 0.164E+01 -.448E+01 -.304E+01 -.802E-04 -.599E-04 -.507E-04
0.209E+02 -.425E+02 0.637E+02 -.199E+02 0.442E+02 -.690E+02 -.956E+00 -.174E+01 0.520E+01 0.174E-04 -.928E-04 -.124E-03
0.807E+02 0.116E+03 0.180E+03 -.889E+02 -.112E+03 -.213E+03 0.818E+01 -.378E+01 0.324E+02 0.254E-03 -.145E-02 -.233E-03
-.266E+03 0.784E+02 -.180E+03 0.295E+03 -.858E+02 0.197E+03 -.286E+02 0.747E+01 -.175E+02 -.213E-04 -.166E-02 -.863E-03
0.129E+02 -.128E+03 -.217E+03 0.979E+00 0.136E+03 0.249E+03 -.139E+02 -.822E+01 -.319E+02 0.498E-04 -.150E-02 -.634E-03
-----------------------------------------------------------------------------------------------
0.260E+02 0.128E+00 0.172E+02 -.142E-13 -.284E-13 -.114E-12 -.260E+02 -.113E+00 -.172E+02 0.859E-03 -.101E-01 -.510E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07638 10.08818 10.62902 0.017136 -0.061515 0.018851
6.92998 10.83856 9.13463 0.028038 -0.009938 0.016609
7.36721 12.11195 9.15872 -0.020537 0.010090 -0.023256
4.79149 7.70027 10.96572 0.006574 0.052435 -0.024149
24.49330 10.00390 9.66762 0.009199 -0.028190 -0.017696
3.96970 11.76700 10.78791 -0.047630 0.022351 0.014709
7.12765 10.21123 8.25721 0.023561 -0.024760 0.046433
7.85037 12.58832 8.29656 -0.057117 -0.062457 0.009517
7.23964 12.74072 10.04463 0.030807 -0.007147 0.021412
5.60830 6.96177 11.01237 0.007170 0.037180 -0.012296
4.54320 8.01641 11.99340 -0.005858 0.005427 -0.017606
3.90727 7.22628 10.51847 -0.028750 -0.033277 -0.001775
25.35217 9.33655 9.71371 -0.024453 0.023869 -0.003512
24.02930 10.22795 8.70907 0.011176 -0.001166 0.018473
24.09155 10.43621 10.58127 0.001679 0.002635 -0.004155
3.14807 11.03115 10.76518 0.020053 0.001844 0.013595
3.65276 12.63787 11.37986 0.001671 -0.022818 0.034307
4.16827 12.10440 9.75618 -0.015839 0.005407 -0.025568
5.15472 8.80808 10.13474 0.025107 0.067492 0.014269
7.38333 9.69919 11.52005 0.005409 0.064969 -0.036810
5.14312 11.22312 11.39467 0.012605 -0.042432 -0.041352
-----------------------------------------------------------------------------------
total drift: 0.001649 0.005785 0.013957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4920956762 eV
energy without entropy= -112.4882394706 energy(sigma->0) = -112.49081027
d Force = 0.1242881E-02[ 0.762E-03, 0.172E-02] d Energy = 0.1261963E-02-0.191E-04
d Force =-0.2841506E+00[-0.277E+00,-0.291E+00] d Ewald =-0.2841531E+00 0.248E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001262 1 .order -0.001243 -0.001724 -0.000762
(g-gl).g = 0.581E-02 g.g = 0.578E-02 gl.gl = 0.485E-02
g(Force) = 0.578E-02 g(Stress)= 0.000E+00 ortho = 0.286E-04
gamma = 1.19711
trial = 0.29660
opt step = 0.53143 (harmonic = 0.53143) maximal distance =0.00904571
next E = -112.492378 (d E = -0.00154)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2270843E-03 (-0.2586760E-01)
number of electron 53.9999982 magnetization 1.8831649
augmentation part 2.3987706 magnetization 0.2084820
free energy = -0.112491861933E+03 energy without entropy= -0.112488523446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1966619E-03 (-0.5671892E-03)
number of electron 53.9999982 magnetization 1.8827363
augmentation part 2.3998718 magnetization 0.2202853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6094
0.6094
free energy = -0.112492058595E+03 energy without entropy= -0.112486851890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1559038E-03 (-0.3347886E-04)
number of electron 53.9999982 magnetization 1.8828939
augmentation part 2.3986097 magnetization 0.2073109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
0.8676 0.4175
free energy = -0.112492214498E+03 energy without entropy= -0.112489079655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3399601E-04 (-0.9822735E-05)
number of electron 53.9999982 magnetization 1.8830832
augmentation part 2.3988574 magnetization 0.2102524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
1.7681 0.7852 0.4701
free energy = -0.112492248494E+03 energy without entropy= -0.112488603163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5618762E-04 (-0.1269723E-04)
number of electron 53.9999982 magnetization 1.8827540
augmentation part 2.3998892 magnetization 0.2245297
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9695
2.1168 0.7917 0.4847 0.4847
free energy = -0.112492304682E+03 energy without entropy= -0.112486498748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5771893E-04 (-0.6371606E-05)
number of electron 53.9999982 magnetization 1.8828403
augmentation part 2.3987165 magnetization 0.2083297
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8910
2.1099 0.8235 0.6891 0.4164 0.4164
free energy = -0.112492246963E+03 energy without entropy= -0.112488903372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7279850E-04 (-0.1267697E-05)
number of electron 53.9999982 magnetization 1.8828620
augmentation part 2.3988707 magnetization 0.2106895
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8739
2.0203 0.8429 0.8429 0.6825 0.4274 0.4274
free energy = -0.112492319762E+03 energy without entropy= -0.112488597965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2128052E-04 (-0.6026082E-06)
number of electron 53.9999982 magnetization 1.8828598
augmentation part 2.3989724 magnetization 0.2119338
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
2.0194 1.0349 1.0349 0.7946 0.6354 0.4259 0.4259
free energy = -0.112492341042E+03 energy without entropy= -0.112488426850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8762154E-05 (-0.1003440E-06)
number of electron 53.9999982 magnetization 1.8828598
augmentation part 2.3989724 magnetization 0.2119338
free energy = -0.112492349804E+03 energy without entropy= -0.112488448646E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6804 2 -59.0072 3 -59.3173 4 -59.5836 5 -59.0753
6 -59.5539 7 -42.3266 8 -42.4448 9 -42.3205 10 -41.7640
11 -41.8790 12 -41.8729 13 -42.5308 14 -42.5316 15 -42.5352
16 -41.8087 17 -41.8596 18 -41.8693 19 -80.3626 20 -79.7775
21 -80.3065
E-fermi : -5.7321 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 -25.3128 1.00000
2 -24.8022 1.00000
3 -23.2060 1.00000
4 -19.2232 1.00000
5 -17.2843 1.00000
6 -16.8972 1.00000
7 -16.6376 1.00000
8 -14.4589 1.00000
9 -12.7728 1.00000
10 -11.8336 1.00000
11 -11.5221 1.00000
12 -10.9044 1.00000
13 -10.8459 1.00000
14 -10.6017 1.00000
15 -10.5986 1.00000
16 -10.5898 1.00000
17 -10.4839 1.00000
18 -10.1697 1.00000
19 -9.2522 1.00000
20 -8.4627 1.00000
21 -7.9298 1.00000
22 -7.5774 1.00000
23 -7.3275 1.00000
24 -7.0012 1.00000
25 -6.7856 1.00000
26 -6.6611 1.00000
27 -6.3503 1.00006
28 -5.8622 0.94150
29 -1.8376 -0.00000
30 -0.6220 -0.00000
31 -0.4580 -0.00000
32 -0.1576 0.00000
33 -0.0692 0.00000
34 0.1190 0.00000
35 0.1638 0.00000
36 0.2139 0.00000
37 0.2586 0.00000
38 0.2793 0.00000
39 0.2993 0.00000
40 0.3603 0.00000
41 0.3867 0.00000
42 0.4175 0.00000
43 0.4822 0.00000
44 0.5186 0.00000
45 0.5480 0.00000
46 0.5625 0.00000
47 0.5828 0.00000
48 0.6263 0.00000
49 0.6505 0.00000
50 0.6841 0.00000
51 0.7187 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 -25.2775 1.00000
2 -24.7836 1.00000
3 -22.1852 1.00000
4 -19.0799 1.00000
5 -16.8814 1.00000
6 -16.6323 1.00000
7 -16.3533 1.00000
8 -14.3506 1.00000
9 -12.7267 1.00000
10 -11.7933 1.00000
11 -11.4678 1.00000
12 -10.8826 1.00000
13 -10.8232 1.00000
14 -10.5721 1.00000
15 -10.4762 1.00000
16 -10.3683 1.00000
17 -10.3655 1.00000
18 -10.0842 1.00000
19 -8.8988 1.00000
20 -7.9812 1.00000
21 -7.6907 1.00000
22 -7.2704 1.00000
23 -7.1433 1.00000
24 -6.6976 1.00000
25 -6.5991 1.00000
26 -6.1923 1.00268
27 -5.6005 0.05576
28 -3.2654 -0.00000
29 -1.6110 -0.00000
30 -0.4867 -0.00000
31 -0.3457 0.00000
32 -0.1415 0.00000
33 -0.0643 0.00000
34 0.1257 0.00000
35 0.1688 0.00000
36 0.2396 0.00000
37 0.2892 0.00000
38 0.3319 0.00000
39 0.3551 0.00000
40 0.3693 0.00000
41 0.4132 0.00000
42 0.4848 0.00000
43 0.4981 0.00000
44 0.5391 0.00000
45 0.5569 0.00000
46 0.5807 0.00000
47 0.5951 0.00000
48 0.6312 0.00000
49 0.6624 0.00000
50 0.6866 0.00000
51 0.7428 0.00000
52 0.7681 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.394 0.000 -0.001 -0.012 0.000 -0.002 -0.023
27.394 38.235 0.000 -0.001 -0.017 0.000 -0.002 -0.032
0.000 0.000 4.354 0.001 0.000 8.122 0.001 0.000
-0.001 -0.001 0.001 4.354 0.001 0.001 8.123 0.002
-0.012 -0.017 0.000 0.001 4.354 0.000 0.002 8.122
0.000 0.000 8.122 0.001 0.000 15.162 0.002 0.000
-0.002 -0.002 0.001 8.123 0.002 0.002 15.164 0.005
-0.023 -0.032 0.000 0.002 8.122 0.000 0.005 15.163
pseudopotential strength for first ion, spin component: 2
19.633 27.399 -0.000 0.000 -0.011 -0.001 0.001 -0.021
27.399 38.242 -0.001 0.001 -0.015 -0.001 0.001 -0.029
-0.000 -0.001 4.355 0.001 -0.000 8.125 0.002 -0.000
0.000 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.011 -0.015 -0.000 0.002 4.356 -0.000 0.003 8.127
-0.001 -0.001 8.125 0.002 -0.000 15.167 0.003 -0.000
0.001 0.001 0.002 8.125 0.003 0.003 15.167 0.005
-0.021 -0.029 -0.000 0.003 8.127 -0.000 0.005 15.170
total augmentation occupancy for first ion, spin component: 1
11.720 -6.069 -0.442 0.898 -0.040 0.196 -0.403 0.013
-6.069 3.338 0.310 -0.623 0.114 -0.130 0.266 -0.032
-0.442 0.310 5.464 0.513 -0.169 -1.743 -0.251 0.072
0.898 -0.623 0.513 4.768 0.489 -0.250 -1.443 -0.223
-0.040 0.114 -0.169 0.489 6.112 0.073 -0.224 -1.986
0.196 -0.130 -1.743 -0.250 0.073 0.581 0.106 -0.032
-0.403 0.266 -0.251 -1.443 -0.224 0.106 0.459 0.098
0.013 -0.032 0.072 -0.223 -1.986 -0.032 0.098 0.675
total augmentation occupancy for first ion, spin component: 2
0.017 -0.015 0.007 -0.011 0.022 -0.002 0.003 -0.012
-0.015 0.009 -0.001 -0.002 -0.027 0.001 -0.000 0.010
0.007 -0.001 -0.006 -0.008 -0.002 -0.001 0.004 -0.000
-0.011 -0.002 -0.008 0.014 0.007 0.004 -0.009 -0.003
0.022 -0.027 -0.002 0.007 0.004 -0.000 -0.003 -0.012
-0.002 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.003 -0.012 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 938.13601 1861.98440 860.29663 105.59005 -217.16304 -158.10559
Hartree 1595.96481 2394.24994 1589.28980 96.41567 -181.31586 -138.62451
E(xc) -214.80837 -214.11518 -214.29299 -0.10844 0.13784 -0.03694
Local -3106.35252 -4817.54950 -3014.81046 -203.05485 391.19217 297.06104
n-local -86.56786 -89.12491 -91.45463 0.14181 -4.36971 0.42274
augment 14.26757 14.28317 14.59087 -0.20401 1.42200 0.09990
Kinetic 855.21295 845.72613 851.94678 1.12829 10.13776 -0.65955
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2032652 -3.6018145 -3.4898603 -0.0914849 0.0411639 0.1570766
in kB -0.4276832 -0.4808955 -0.4659479 -0.0122146 0.0054960 0.0209720
external PRESSURE = -0.4581755 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.432E+02 0.968E+00 0.222E+02 0.476E+02 -.129E+01 -.214E+02 -.435E+01 0.293E+00 -.816E+00 0.578E-03 -.250E-02 0.411E-03
-.560E+02 0.359E+02 0.127E+03 0.536E+02 -.381E+02 -.126E+03 0.245E+01 0.216E+01 -.140E+01 0.255E-02 -.125E-02 -.153E-03
-.106E+03 -.160E+03 0.704E+02 0.106E+03 0.161E+03 -.702E+02 -.593E+00 -.651E+00 -.193E+00 0.123E-02 -.274E-02 -.144E-02
0.742E+02 0.197E+03 -.748E+02 -.758E+02 -.203E+03 0.784E+02 0.161E+01 0.554E+01 -.363E+01 0.967E-03 0.371E-03 -.102E-02
0.156E+02 -.478E+00 0.135E+01 -.156E+02 0.512E+00 -.136E+01 -.292E-01 -.638E-01 0.548E-04 -.413E-03 -.648E-03 -.169E-04
0.187E+03 -.124E+03 0.271E+02 -.192E+03 0.126E+03 -.295E+02 0.544E+01 -.250E+01 0.244E+01 0.144E-02 -.224E-02 0.108E-02
-.242E+02 0.340E+02 0.711E+02 0.252E+02 -.372E+02 -.755E+02 -.102E+01 0.325E+01 0.448E+01 0.277E-03 -.158E-03 0.123E-03
-.383E+02 -.418E+02 0.547E+02 0.407E+02 0.442E+02 -.592E+02 -.249E+01 -.247E+01 0.444E+01 0.171E-03 -.295E-03 -.165E-03
-.162E+02 -.627E+02 -.333E+02 0.156E+02 0.660E+02 0.379E+02 0.676E+00 -.329E+01 -.467E+01 0.218E-03 -.339E-03 -.130E-03
-.377E+02 0.728E+02 -.103E+02 0.418E+02 -.765E+02 0.105E+02 -.417E+01 0.376E+01 -.242E+00 0.252E-03 0.723E-04 -.144E-03
0.287E+02 0.156E+02 -.725E+02 -.300E+02 -.141E+02 0.777E+02 0.128E+01 -.152E+01 -.521E+01 0.326E-03 0.496E-04 -.152E-03
0.619E+02 0.534E+02 0.193E+02 -.665E+02 -.559E+02 -.216E+02 0.456E+01 0.246E+01 0.232E+01 0.259E-03 0.183E-04 -.676E-04
-.341E+02 0.310E+02 -.174E+01 0.387E+02 -.346E+02 0.198E+01 -.458E+01 0.358E+01 -.248E+00 0.326E-03 -.550E-03 0.397E-04
0.247E+02 -.102E+02 0.444E+02 -.272E+02 0.114E+02 -.495E+02 0.249E+01 -.118E+01 0.512E+01 -.387E-03 -.665E-04 -.501E-03
0.221E+02 -.198E+02 -.419E+02 -.243E+02 0.221E+02 0.468E+02 0.216E+01 -.230E+01 -.490E+01 -.359E-03 0.529E-04 0.524E-03
0.781E+02 0.214E+02 0.193E+01 -.823E+02 -.251E+02 -.204E+01 0.416E+01 0.372E+01 0.125E+00 0.359E-03 -.215E-03 0.640E-04
0.413E+02 -.671E+02 -.343E+02 -.429E+02 0.716E+02 0.374E+02 0.165E+01 -.448E+01 -.304E+01 0.219E-03 -.414E-03 -.524E-04
0.209E+02 -.425E+02 0.638E+02 -.199E+02 0.442E+02 -.690E+02 -.958E+00 -.174E+01 0.520E+01 0.132E-03 -.328E-03 0.585E-04
0.810E+02 0.115E+03 0.180E+03 -.892E+02 -.111E+03 -.212E+03 0.824E+01 -.385E+01 0.324E+02 0.651E-03 -.585E-03 0.180E-02
-.267E+03 0.784E+02 -.180E+03 0.295E+03 -.857E+02 0.197E+03 -.287E+02 0.743E+01 -.175E+02 0.112E-02 0.101E-02 -.663E-02
0.125E+02 -.128E+03 -.217E+03 0.148E+01 0.136E+03 0.249E+03 -.140E+02 -.830E+01 -.319E+02 -.252E-03 -.119E-02 0.139E-02
-----------------------------------------------------------------------------------------------
0.261E+02 0.180E+00 0.173E+02 -.924E-13 0.000E+00 -.568E-13 -.261E+02 -.163E+00 -.172E+02 0.966E-02 -.119E-01 -.498E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07669 10.08896 10.63068 -0.024360 -0.028702 0.010944
6.93078 10.83822 9.13509 0.024485 -0.100847 -0.016288
7.36825 12.10986 9.15636 -0.010426 0.135841 0.027238
4.79031 7.70087 10.96497 0.021799 0.043634 -0.021991
24.49487 10.00581 9.66717 -0.003783 -0.030407 -0.013544
3.96915 11.76635 10.78949 -0.041826 0.019011 0.021683
7.13165 10.20897 8.25870 0.008112 -0.017348 0.068595
7.85022 12.58816 8.29400 -0.059947 -0.081013 0.016373
7.23973 12.74084 10.04248 0.038157 -0.032535 -0.015821
5.60906 6.96363 11.01080 -0.009873 0.043504 -0.010984
4.54082 8.01467 11.99335 -0.005568 0.003613 -0.026315
3.90719 7.22693 10.51523 -0.024259 -0.034818 0.004026
25.35092 9.33638 9.71365 0.002410 0.007660 -0.002797
24.02905 10.22709 8.70973 0.002745 0.006786 -0.005107
24.09121 10.43518 10.58060 -0.003961 0.014172 0.014242
3.14923 11.02917 10.76663 0.011410 -0.007274 0.013257
3.65042 12.63636 11.38092 -0.003387 -0.010688 0.041020
4.16766 12.10362 9.75836 -0.015323 0.012374 -0.044006
5.15314 8.81049 10.13641 0.024913 0.070901 0.012896
7.38389 9.70211 11.51956 0.033530 0.053229 -0.018237
5.14354 11.22547 11.39679 0.035152 -0.067093 -0.055185
-----------------------------------------------------------------------------------
total drift: -0.001091 0.005839 0.013384
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4923498043 eV
energy without entropy= -112.4884486456 energy(sigma->0) = -112.49104942
d Force = 0.2965420E-03[-0.100E-04, 0.603E-03] d Energy = 0.2541281E-03 0.424E-04
d Force =-0.2145730E+00[-0.210E+00,-0.219E+00] d Ewald =-0.2145742E+00 0.120E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3942583E-03 (-0.3377866E-01)
number of electron 53.9999977 magnetization 1.8837420
augmentation part 2.3988574 magnetization 0.2008224
free energy = -0.112492735300E+03 energy without entropy= -0.112490333907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3992471E-04 (-0.7710792E-03)
number of electron 53.9999977 magnetization 1.8831265
augmentation part 2.4011434 magnetization 0.2288279
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4328
0.4328
free energy = -0.112492775225E+03 energy without entropy= -0.112486031704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3409731E-03 (-0.5825512E-04)
number of electron 53.9999977 magnetization 1.8831911
augmentation part 2.3992849 magnetization 0.2092034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6307
0.8580 0.4035
free energy = -0.112493116198E+03 energy without entropy= -0.112489444726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4695127E-04 (-0.1307232E-04)
number of electron 53.9999977 magnetization 1.8838215
augmentation part 2.3988526 magnetization 0.2038408
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8787
0.5054 1.3330 0.7978
free energy = -0.112493163149E+03 energy without entropy= -0.112490344866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7588262E-04 (-0.2938247E-04)
number of electron 53.9999977 magnetization 1.8833420
augmentation part 2.4009791 magnetization 0.2332989
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
1.9734 0.8094 0.4519 0.4519
free energy = -0.112493239032E+03 energy without entropy= -0.112485964666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1140440E-03 (-0.1517801E-04)
number of electron 53.9999977 magnetization 1.8834882
augmentation part 2.3991580 magnetization 0.2074267
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8714
1.8626 0.9188 0.7313 0.4222 0.4222
free energy = -0.112493124988E+03 energy without entropy= -0.112489729307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 7) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1806901E-03 (-0.3348678E-05)
number of electron 53.9999977 magnetization 1.8835328
augmentation part 2.3992488 magnetization 0.2097213
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8558
1.6941 0.9632 0.9632 0.6672 0.4235 0.4235
free energy = -0.112493305678E+03 energy without entropy= -0.112489534570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2285730E-04 (-0.6746143E-06)
number of electron 53.9999977 magnetization 1.8835508
augmentation part 2.3993544 magnetization 0.2110673
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
1.7201 1.2952 1.2952 0.8471 0.6504 0.4232 0.4232
free energy = -0.112493328535E+03 energy without entropy= -0.112489353592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1821164E-04 (-0.2391976E-06)
number of electron 53.9999977 magnetization 1.8836500
augmentation part 2.3993488 magnetization 0.2109683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
1.8372 1.8372 2.0117 0.4229 0.4229 0.8105 0.8105 0.6622
free energy = -0.112493346747E+03 energy without entropy= -0.112489404988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 10) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4714201E-04 (-0.4125636E-06)
number of electron 53.9999977 magnetization 1.8836883
augmentation part 2.3993635 magnetization 0.2111903
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
2.2210 1.7837 1.7837 0.8620 0.8620 0.4229 0.4229 0.7158 0.6208
free energy = -0.112493393889E+03 energy without entropy= -0.112489416417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1523393E-04 (-0.1754256E-06)
number of electron 53.9999977 magnetization 1.8837140
augmentation part 2.3993694 magnetization 0.2111779
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
2.3147 1.7327 1.7327 1.0077 1.0077 0.4229 0.4229 0.7994 0.6998 0.6281
free energy = -0.112493409123E+03 energy without entropy= -0.112489430745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8251957E-05 (-0.4282346E-07)
number of electron 53.9999977 magnetization 1.8837140
augmentation part 2.3993694 magnetization 0.2111779
free energy = -0.112493417375E+03 energy without entropy= -0.112489444738E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6747 2 -59.0135 3 -59.3219 4 -59.5900 5 -59.0666
6 -59.5523 7 -42.3381 8 -42.4616 9 -42.3283 10 -41.7663
11 -41.8817 12 -41.8677 13 -42.5359 14 -42.5328 15 -42.5287
16 -41.8154 17 -41.8684 18 -41.8654 19 -80.3690 20 -79.7720
21 -80.3017
E-fermi : -5.7275 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 -25.3150 1.00000
2 -24.8009 1.00000
3 -23.2058 1.00000
4 -19.2195 1.00000
5 -17.2842 1.00000
6 -16.9011 1.00000
7 -16.6401 1.00000
8 -14.4677 1.00000
9 -12.7734 1.00000
10 -11.8367 1.00000
11 -11.5235 1.00000
12 -10.9052 1.00000
13 -10.8488 1.00000
14 -10.6016 1.00000
15 -10.5961 1.00000
16 -10.5894 1.00000
17 -10.4850 1.00000
18 -10.1694 1.00000
19 -9.2554 1.00000
20 -8.4596 1.00000
21 -7.9308 1.00000
22 -7.5821 1.00000
23 -7.3299 1.00000
24 -6.9949 1.00000
25 -6.7870 1.00000
26 -6.6602 1.00000
27 -6.3528 1.00005
28 -5.8580 0.94209
29 -1.8478 -0.00000
30 -0.6148 -0.00000
31 -0.4591 -0.00000
32 -0.1593 0.00000
33 -0.0720 0.00000
34 0.1216 0.00000
35 0.1645 0.00000
36 0.2190 0.00000
37 0.2658 0.00000
38 0.2821 0.00000
39 0.3024 0.00000
40 0.3633 0.00000
41 0.3911 0.00000
42 0.4235 0.00000
43 0.4822 0.00000
44 0.5241 0.00000
45 0.5540 0.00000
46 0.5669 0.00000
47 0.5952 0.00000
48 0.6335 0.00000
49 0.6544 0.00000
50 0.6871 0.00000
51 0.7210 0.00000
52 0.7377 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2800 1.00000
2 -24.7827 1.00000
3 -22.1888 1.00000
4 -19.0740 1.00000
5 -16.8854 1.00000
6 -16.6348 1.00000
7 -16.3530 1.00000
8 -14.3579 1.00000
9 -12.7272 1.00000
10 -11.7956 1.00000
11 -11.4692 1.00000
12 -10.8834 1.00000
13 -10.8263 1.00000
14 -10.5721 1.00000
15 -10.4775 1.00000
16 -10.3679 1.00000
17 -10.3624 1.00000
18 -10.0826 1.00000
19 -8.9010 1.00000
20 -7.9866 1.00000
21 -7.6915 1.00000
22 -7.2688 1.00000
23 -7.1471 1.00000
24 -6.6987 1.00000
25 -6.6004 1.00000
26 -6.1951 1.00232
27 -5.5959 0.05555
28 -3.2600 -0.00000
29 -1.6174 -0.00000
30 -0.4909 -0.00000
31 -0.3474 0.00000
32 -0.1487 0.00000
33 -0.0697 0.00000
34 0.1183 0.00000
35 0.1603 0.00000
36 0.2283 0.00000
37 0.2813 0.00000
38 0.3138 0.00000
39 0.3471 0.00000
40 0.3551 0.00000
41 0.3954 0.00000
42 0.4624 0.00000
43 0.4798 0.00000
44 0.5232 0.00000
45 0.5477 0.00000
46 0.5693 0.00000
47 0.5798 0.00000
48 0.6239 0.00000
49 0.6548 0.00000
50 0.6780 0.00000
51 0.7372 0.00000
52 0.7539 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.394 0.000 -0.001 -0.012 0.000 -0.002 -0.023
27.394 38.234 0.000 -0.001 -0.017 0.000 -0.002 -0.032
0.000 0.000 4.354 0.001 0.000 8.122 0.001 0.000
-0.001 -0.001 0.001 4.354 0.001 0.001 8.123 0.003
-0.012 -0.017 0.000 0.001 4.354 0.000 0.003 8.123
0.000 0.000 8.122 0.001 0.000 15.162 0.002 0.000
-0.002 -0.002 0.001 8.123 0.003 0.002 15.164 0.005
-0.023 -0.032 0.000 0.003 8.123 0.000 0.005 15.163
pseudopotential strength for first ion, spin component: 2
19.633 27.399 -0.000 0.000 -0.011 -0.001 0.001 -0.021
27.399 38.241 -0.001 0.001 -0.015 -0.001 0.001 -0.029
-0.000 -0.001 4.355 0.001 0.000 8.125 0.002 0.000
0.000 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.011 -0.015 0.000 0.002 4.356 0.000 0.003 8.127
-0.001 -0.001 8.125 0.002 0.000 15.167 0.003 0.000
0.001 0.001 0.002 8.125 0.003 0.003 15.167 0.006
-0.021 -0.029 0.000 0.003 8.127 0.000 0.006 15.171
total augmentation occupancy for first ion, spin component: 1
11.761 -6.094 -0.455 0.899 -0.039 0.201 -0.403 0.012
-6.094 3.353 0.317 -0.622 0.114 -0.133 0.266 -0.032
-0.455 0.317 5.476 0.524 -0.160 -1.747 -0.255 0.069
0.899 -0.622 0.524 4.773 0.503 -0.254 -1.446 -0.228
-0.039 0.114 -0.160 0.503 6.143 0.069 -0.229 -1.998
0.201 -0.133 -1.747 -0.254 0.069 0.583 0.108 -0.031
-0.403 0.266 -0.255 -1.446 -0.229 0.108 0.460 0.100
0.012 -0.032 0.069 -0.228 -1.998 -0.031 0.100 0.679
total augmentation occupancy for first ion, spin component: 2
0.018 -0.016 0.007 -0.012 0.022 -0.002 0.003 -0.012
-0.016 0.009 -0.001 -0.002 -0.027 0.001 -0.000 0.010
0.007 -0.001 -0.006 -0.008 -0.002 -0.001 0.004 -0.000
-0.012 -0.002 -0.008 0.014 0.007 0.004 -0.009 -0.003
0.022 -0.027 -0.002 0.007 0.004 -0.000 -0.003 -0.013
-0.002 0.001 -0.001 0.004 -0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.012 0.010 -0.000 -0.003 -0.013 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 940.12379 1861.00013 859.87818 105.84924 -215.91091 -158.49357
Hartree 1597.38747 2393.48543 1589.19379 96.62586 -180.54765 -138.97170
E(xc) -214.82022 -214.12646 -214.30786 -0.10782 0.13631 -0.04009
Local -3109.73611 -4815.90964 -3014.19891 -203.62076 389.24654 297.79807
n-local -86.53697 -89.15431 -91.46072 0.13791 -4.32777 0.47242
augment 14.27245 14.29817 14.58518 -0.19747 1.41164 0.09521
Kinetic 855.20662 845.89255 851.95079 1.18102 10.07592 -0.68015
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1588283 -3.5699745 -3.4154034 -0.1320062 0.0840664 0.1802021
in kB -0.4217503 -0.4766444 -0.4560068 -0.0176248 0.0112241 0.0240596
external PRESSURE = -0.4514671 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.432E+02 0.927E+00 0.220E+02 0.475E+02 -.127E+01 -.212E+02 -.435E+01 0.371E+00 -.866E+00 0.177E-03 -.135E-02 -.337E-03
-.561E+02 0.357E+02 0.127E+03 0.537E+02 -.379E+02 -.125E+03 0.249E+01 0.220E+01 -.140E+01 0.331E-03 -.108E-02 -.242E-03
-.105E+03 -.160E+03 0.706E+02 0.106E+03 0.160E+03 -.704E+02 -.621E+00 -.692E+00 -.189E+00 0.162E-03 -.588E-03 -.861E-03
0.743E+02 0.198E+03 -.744E+02 -.759E+02 -.203E+03 0.780E+02 0.161E+01 0.555E+01 -.362E+01 0.427E-04 -.855E-03 0.330E-04
0.154E+02 -.815E+00 0.137E+01 -.154E+02 0.875E+00 -.137E+01 -.569E-01 -.744E-01 0.144E-01 -.323E-03 -.584E-03 -.144E-04
0.187E+03 -.123E+03 0.269E+02 -.192E+03 0.126E+03 -.294E+02 0.546E+01 -.250E+01 0.242E+01 -.439E-03 -.670E-03 0.821E-05
-.244E+02 0.341E+02 0.710E+02 0.255E+02 -.374E+02 -.754E+02 -.104E+01 0.327E+01 0.448E+01 0.389E-04 -.205E-03 0.739E-05
-.382E+02 -.418E+02 0.549E+02 0.407E+02 0.442E+02 -.594E+02 -.249E+01 -.247E+01 0.446E+01 0.165E-04 -.884E-04 -.111E-03
-.162E+02 -.627E+02 -.332E+02 0.155E+02 0.660E+02 0.379E+02 0.679E+00 -.330E+01 -.468E+01 0.293E-04 -.978E-04 -.254E-03
-.378E+02 0.728E+02 -.102E+02 0.419E+02 -.765E+02 0.104E+02 -.417E+01 0.375E+01 -.239E+00 -.140E-04 -.707E-04 -.681E-04
0.288E+02 0.158E+02 -.724E+02 -.301E+02 -.143E+02 0.776E+02 0.129E+01 -.150E+01 -.521E+01 0.443E-04 -.152E-03 -.699E-04
0.618E+02 0.534E+02 0.194E+02 -.663E+02 -.559E+02 -.217E+02 0.454E+01 0.245E+01 0.233E+01 0.115E-03 -.883E-04 -.265E-05
-.341E+02 0.311E+02 -.177E+01 0.387E+02 -.347E+02 0.202E+01 -.458E+01 0.360E+01 -.253E+00 0.342E-04 -.226E-03 0.149E-04
0.248E+02 -.101E+02 0.444E+02 -.274E+02 0.113E+02 -.496E+02 0.251E+01 -.117E+01 0.513E+01 -.149E-03 -.110E-03 -.114E-03
0.222E+02 -.197E+02 -.419E+02 -.244E+02 0.220E+02 0.468E+02 0.217E+01 -.229E+01 -.490E+01 -.142E-03 -.786E-04 0.132E-03
0.781E+02 0.215E+02 0.192E+01 -.823E+02 -.253E+02 -.203E+01 0.416E+01 0.374E+01 0.127E+00 -.550E-05 -.187E-03 0.299E-04
0.414E+02 -.671E+02 -.344E+02 -.430E+02 0.716E+02 0.375E+02 0.166E+01 -.449E+01 -.305E+01 -.953E-04 -.102E-03 -.453E-06
0.209E+02 -.424E+02 0.638E+02 -.199E+02 0.442E+02 -.690E+02 -.960E+00 -.173E+01 0.520E+01 -.284E-04 -.118E-03 -.643E-04
0.814E+02 0.115E+03 0.179E+03 -.897E+02 -.111E+03 -.212E+03 0.831E+01 -.393E+01 0.323E+02 0.150E-03 -.913E-03 0.139E-03
-.267E+03 0.782E+02 -.180E+03 0.296E+03 -.855E+02 0.197E+03 -.288E+02 0.734E+01 -.175E+02 -.713E-03 -.134E-02 -.179E-02
0.124E+02 -.129E+03 -.217E+03 0.165E+01 0.137E+03 0.249E+03 -.140E+02 -.839E+01 -.318E+02 -.195E-03 -.195E-02 -.271E-03
-----------------------------------------------------------------------------------------------
0.262E+02 0.285E+00 0.173E+02 -.426E-13 0.000E+00 0.000E+00 -.262E+02 -.271E+00 -.172E+02 -.963E-03 -.109E-01 -.384E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07662 10.08930 10.63261 -0.019816 0.025317 -0.003533
6.93203 10.83619 9.13531 0.051236 0.000279 0.017751
7.36917 12.10990 9.15432 -0.059105 0.018315 0.048297
4.78944 7.70222 10.96382 0.002383 0.022898 -0.030852
24.49646 10.00733 9.66648 -0.031639 -0.015172 0.011538
3.96788 11.76597 10.79152 0.008820 -0.000347 -0.003672
7.13600 10.20629 8.26141 0.007430 -0.038018 0.042196
7.84908 12.58664 8.29158 -0.040631 -0.064116 -0.013011
7.24046 12.74043 10.03994 0.035191 -0.016269 -0.003059
5.60969 6.96631 11.00897 -0.016669 0.045289 -0.011035
4.53821 8.01289 11.99287 -0.004834 0.006116 -0.031068
3.90671 7.22705 10.51187 0.005285 -0.017370 0.016204
25.34965 9.33632 9.71355 0.038331 -0.016483 -0.002345
24.02884 10.22629 8.71034 -0.006584 0.014273 -0.032028
24.09078 10.43433 10.58013 -0.001722 0.016837 0.015062
3.15064 11.02696 10.76838 -0.005956 -0.019914 0.013914
3.64789 12.63458 11.38273 -0.008190 0.008728 0.054669
4.16677 12.10300 9.75994 -0.023775 0.013407 -0.030837
5.15188 8.81422 10.13838 -0.003522 0.025628 0.003409
7.38503 9.70607 11.51873 0.059911 0.041302 -0.003032
5.14457 11.22684 11.39811 0.013855 -0.050699 -0.058566
-----------------------------------------------------------------------------------
total drift: -0.000369 0.003353 0.009758
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4934173750 eV
energy without entropy= -112.4894447378 energy(sigma->0) = -112.49209316
d Force = 0.1039287E-02[ 0.675E-03, 0.140E-02] d Energy = 0.1067571E-02-0.283E-04
d Force =-0.5851264E+00[-0.580E+00,-0.590E+00] d Ewald =-0.5851286E+00 0.214E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001068 1 .order -0.001039 -0.001403 -0.000675
(g-gl).g = 0.417E-02 g.g = 0.412E-02 gl.gl = 0.578E-02
g(Force) = 0.412E-02 g(Stress)= 0.000E+00 ortho =-0.428E-04
gamma = 0.72159
trial = 0.34356
opt step = 0.66201 (harmonic = 0.66201) maximal distance =0.00839030
next E = -112.493702 (d E = -0.00135)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2476749E-03 (-0.2902308E-01)
number of electron 53.9999971 magnetization 1.8846014
augmentation part 2.3992351 magnetization 0.2005920
free energy = -0.112493161448E+03 energy without entropy= -0.112490661340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2584131E-04 (-0.6606598E-03)
number of electron 53.9999971 magnetization 1.8840376
augmentation part 2.4013759 magnetization 0.2272960
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4251
0.4251
free energy = -0.112493187289E+03 energy without entropy= -0.112486564288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2863341E-03 (-0.4997762E-04)
number of electron 53.9999971 magnetization 1.8841092
augmentation part 2.3996477 magnetization 0.2089829
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6313
0.8589 0.4038
free energy = -0.112493473624E+03 energy without entropy= -0.112489694659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4041679E-04 (-0.1103879E-04)
number of electron 53.9999971 magnetization 1.8847331
augmentation part 2.3992040 magnetization 0.2034734
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
0.5082 1.3166 0.7915
free energy = -0.112493514040E+03 energy without entropy= -0.112490619885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6677280E-04 (-0.2481451E-04)
number of electron 53.9999971 magnetization 1.8843192
augmentation part 2.4011662 magnetization 0.2307909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9211
1.9744 0.8071 0.4514 0.4514
free energy = -0.112493580813E+03 energy without entropy= -0.112486559939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9595525E-04 (-0.1266655E-04)
number of electron 53.9999971 magnetization 1.8844628
augmentation part 2.3995269 magnetization 0.2073754
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
1.8759 0.9038 0.7298 0.4239 0.4239
free energy = -0.112493484858E+03 energy without entropy= -0.112489969799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1551499E-03 (-0.2666379E-05)
number of electron 53.9999971 magnetization 1.8845144
augmentation part 2.3996020 magnetization 0.2093829
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
1.7179 0.9604 0.9604 0.6651 0.4251 0.4251
free energy = -0.112493640008E+03 energy without entropy= -0.112489802553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2085424E-04 (-0.5210838E-06)
number of electron 53.9999971 magnetization 1.8845447
augmentation part 2.3996932 magnetization 0.2105591
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9544
1.7399 1.2995 1.2995 0.8448 0.6479 0.4248 0.4248
free energy = -0.112493660862E+03 energy without entropy= -0.112489648068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1672459E-04 (-0.1935837E-06)
number of electron 53.9999971 magnetization 1.8846699
augmentation part 2.3996823 magnetization 0.2104120
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
1.8101 1.8101 2.0276 0.4244 0.4244 0.8080 0.8080 0.6583
free energy = -0.112493677587E+03 energy without entropy= -0.112489708362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 10) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4252097E-04 (-0.2758766E-06)
number of electron 53.9999971 magnetization 1.8847169
augmentation part 2.3997004 magnetization 0.2106919
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
2.2288 1.7642 1.7642 0.4244 0.4244 0.8627 0.8627 0.7177 0.6223
free energy = -0.112493720108E+03 energy without entropy= -0.112489709655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1348593E-04 (-0.1298508E-06)
number of electron 53.9999971 magnetization 1.8847494
augmentation part 2.3997014 magnetization 0.2106634
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
2.3146 1.7102 1.7102 1.0105 1.0105 0.4243 0.4243 0.8105 0.7031 0.6264
free energy = -0.112493733594E+03 energy without entropy= -0.112489727049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6960247E-05 (-0.3231346E-07)
number of electron 53.9999971 magnetization 1.8847494
augmentation part 2.3997014 magnetization 0.2106634
free energy = -0.112493740554E+03 energy without entropy= -0.112489736535E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6695 2 -59.0195 3 -59.3263 4 -59.5961 5 -59.0585
6 -59.5510 7 -42.3488 8 -42.4773 9 -42.3360 10 -41.7682
11 -41.8840 12 -41.8627 13 -42.5406 14 -42.5339 15 -42.5225
16 -41.8220 17 -41.8771 18 -41.8622 19 -80.3748 20 -79.7669
21 -80.2966
E-fermi : -5.7233 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 -25.3173 1.00000
2 -24.7990 1.00000
3 -23.2055 1.00000
4 -19.2162 1.00000
5 -17.2839 1.00000
6 -16.9047 1.00000
7 -16.6424 1.00000
8 -14.4760 1.00000
9 -12.7740 1.00000
10 -11.8395 1.00000
11 -11.5247 1.00000
12 -10.9059 1.00000
13 -10.8514 1.00000
14 -10.6035 1.00000
15 -10.5914 1.00000
16 -10.5892 1.00000
17 -10.4862 1.00000
18 -10.1691 1.00000
19 -9.2585 1.00000
20 -8.4566 1.00000
21 -7.9318 1.00000
22 -7.5865 1.00000
23 -7.3321 1.00000
24 -6.9890 1.00000
25 -6.7885 1.00000
26 -6.6591 1.00000
27 -6.3548 1.00004
28 -5.8541 0.94268
29 -1.8575 -0.00000
30 -0.6115 -0.00000
31 -0.4601 -0.00000
32 -0.1608 0.00000
33 -0.0730 0.00000
34 0.1243 0.00000
35 0.1657 0.00000
36 0.2217 0.00000
37 0.2697 0.00000
38 0.2851 0.00000
39 0.3047 0.00000
40 0.3664 0.00000
41 0.3936 0.00000
42 0.4281 0.00000
43 0.4835 0.00000
44 0.5268 0.00000
45 0.5573 0.00000
46 0.5710 0.00000
47 0.6016 0.00000
48 0.6393 0.00000
49 0.6569 0.00000
50 0.6913 0.00000
51 0.7236 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 -25.2826 1.00000
2 -24.7814 1.00000
3 -22.1920 1.00000
4 -19.0687 1.00000
5 -16.8891 1.00000
6 -16.6372 1.00000
7 -16.3526 1.00000
8 -14.3649 1.00000
9 -12.7278 1.00000
10 -11.7976 1.00000
11 -11.4706 1.00000
12 -10.8842 1.00000
13 -10.8291 1.00000
14 -10.5722 1.00000
15 -10.4787 1.00000
16 -10.3695 1.00000
17 -10.3574 1.00000
18 -10.0812 1.00000
19 -8.9031 1.00000
20 -7.9917 1.00000
21 -7.6922 1.00000
22 -7.2673 1.00000
23 -7.1505 1.00000
24 -6.6998 1.00000
25 -6.6014 1.00000
26 -6.1975 1.00202
27 -5.5915 0.05527
28 -3.2553 -0.00000
29 -1.6234 -0.00000
30 -0.4920 -0.00000
31 -0.3442 0.00000
32 -0.1509 0.00000
33 -0.0712 0.00000
34 0.1141 0.00000
35 0.1571 0.00000
36 0.2246 0.00000
37 0.2783 0.00000
38 0.3123 0.00000
39 0.3419 0.00000
40 0.3525 0.00000
41 0.3915 0.00000
42 0.4549 0.00000
43 0.4739 0.00000
44 0.5196 0.00000
45 0.5431 0.00000
46 0.5645 0.00000
47 0.5746 0.00000
48 0.6212 0.00000
49 0.6520 0.00000
50 0.6712 0.00000
51 0.7337 0.00000
52 0.7487 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.393 0.000 -0.001 -0.012 0.000 -0.002 -0.023
27.393 38.234 0.000 -0.001 -0.017 0.000 -0.002 -0.032
0.000 0.000 4.354 0.001 0.000 8.122 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.124 0.003
-0.012 -0.017 0.000 0.001 4.354 0.000 0.003 8.123
0.000 0.000 8.122 0.001 0.000 15.162 0.002 0.000
-0.002 -0.002 0.001 8.124 0.003 0.002 15.165 0.005
-0.023 -0.032 0.000 0.003 8.123 0.000 0.005 15.163
pseudopotential strength for first ion, spin component: 2
19.632 27.398 -0.001 0.000 -0.011 -0.001 0.001 -0.021
27.398 38.240 -0.001 0.000 -0.016 -0.001 0.001 -0.029
-0.001 -0.001 4.355 0.001 0.000 8.125 0.002 0.000
0.000 0.000 0.001 4.355 0.002 0.002 8.125 0.003
-0.011 -0.016 0.000 0.002 4.356 0.000 0.003 8.127
-0.001 -0.001 8.125 0.002 0.000 15.167 0.003 0.000
0.001 0.001 0.002 8.125 0.003 0.003 15.167 0.006
-0.021 -0.029 0.000 0.003 8.127 0.000 0.006 15.171
total augmentation occupancy for first ion, spin component: 1
11.798 -6.117 -0.468 0.899 -0.038 0.206 -0.403 0.012
-6.117 3.366 0.324 -0.621 0.113 -0.135 0.266 -0.031
-0.468 0.324 5.487 0.535 -0.151 -1.751 -0.259 0.065
0.899 -0.621 0.535 4.777 0.516 -0.258 -1.447 -0.233
-0.038 0.113 -0.151 0.516 6.171 0.066 -0.234 -2.009
0.206 -0.135 -1.751 -0.258 0.066 0.584 0.109 -0.029
-0.403 0.266 -0.259 -1.447 -0.234 0.109 0.461 0.101
0.012 -0.031 0.065 -0.233 -2.009 -0.029 0.101 0.683
total augmentation occupancy for first ion, spin component: 2
0.019 -0.016 0.007 -0.012 0.023 -0.002 0.003 -0.013
-0.016 0.009 -0.001 -0.002 -0.028 0.001 -0.000 0.011
0.007 -0.001 -0.006 -0.008 -0.002 -0.001 0.004 -0.000
-0.012 -0.002 -0.008 0.015 0.007 0.004 -0.009 -0.003
0.023 -0.028 -0.002 0.007 0.005 0.000 -0.003 -0.013
-0.002 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.013 0.011 -0.000 -0.003 -0.013 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 941.96566 1860.08261 859.48705 106.09128 -214.74396 -158.85394
Hartree 1598.69763 2392.76419 1589.09969 96.81962 -179.83238 -139.29548
E(xc) -214.83105 -214.13656 -214.32168 -0.10718 0.13478 -0.04296
Local -3112.86239 -4814.37107 -3013.63030 -204.14342 387.43453 298.48561
n-local -86.50990 -89.19126 -91.46931 0.13624 -4.29080 0.51726
augment 14.27635 14.31201 14.57935 -0.19152 1.40175 0.09089
Kinetic 855.19594 846.04407 851.95198 1.22856 10.01678 -0.69928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1236007 -3.5518621 -3.3590829 -0.1664149 0.1206904 0.2021027
in kB -0.4170469 -0.4742261 -0.4484872 -0.0222188 0.0161140 0.0269837
external PRESSURE = -0.4465867 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.432E+02 0.894E+00 0.218E+02 0.475E+02 -.126E+01 -.209E+02 -.436E+01 0.449E+00 -.910E+00 -.382E-04 -.119E-02 -.319E-03
-.562E+02 0.356E+02 0.127E+03 0.537E+02 -.378E+02 -.125E+03 0.252E+01 0.224E+01 -.140E+01 0.174E-03 -.945E-03 -.283E-03
-.105E+03 -.159E+03 0.708E+02 0.106E+03 0.160E+03 -.706E+02 -.645E+00 -.728E+00 -.184E+00 0.654E-04 -.439E-03 -.788E-03
0.743E+02 0.198E+03 -.741E+02 -.760E+02 -.203E+03 0.777E+02 0.160E+01 0.556E+01 -.362E+01 -.706E-04 -.806E-03 0.210E-04
0.152E+02 -.113E+01 0.138E+01 -.152E+02 0.121E+01 -.137E+01 -.833E-01 -.849E-01 0.297E-01 -.252E-03 -.498E-03 -.103E-04
0.187E+03 -.123E+03 0.268E+02 -.192E+03 0.126E+03 -.292E+02 0.548E+01 -.249E+01 0.240E+01 -.508E-03 -.556E-03 0.258E-04
-.246E+02 0.342E+02 0.709E+02 0.257E+02 -.376E+02 -.754E+02 -.106E+01 0.328E+01 0.448E+01 0.146E-04 -.194E-03 -.221E-04
-.382E+02 -.418E+02 0.550E+02 0.406E+02 0.442E+02 -.595E+02 -.249E+01 -.248E+01 0.448E+01 0.579E-05 -.608E-04 -.117E-03
-.162E+02 -.627E+02 -.332E+02 0.155E+02 0.660E+02 0.379E+02 0.681E+00 -.330E+01 -.469E+01 0.195E-05 -.586E-04 -.217E-03
-.378E+02 0.727E+02 -.101E+02 0.420E+02 -.764E+02 0.104E+02 -.418E+01 0.374E+01 -.235E+00 -.397E-04 -.776E-04 -.639E-04
0.288E+02 0.159E+02 -.724E+02 -.301E+02 -.144E+02 0.776E+02 0.129E+01 -.148E+01 -.521E+01 0.103E-04 -.143E-03 -.618E-04
0.616E+02 0.534E+02 0.195E+02 -.661E+02 -.559E+02 -.218E+02 0.452E+01 0.245E+01 0.233E+01 0.894E-04 -.807E-04 -.155E-05
-.341E+02 0.312E+02 -.180E+01 0.387E+02 -.349E+02 0.205E+01 -.458E+01 0.363E+01 -.257E+00 0.129E-04 -.172E-03 0.120E-04
0.249E+02 -.100E+02 0.444E+02 -.275E+02 0.112E+02 -.496E+02 0.253E+01 -.117E+01 0.514E+01 -.109E-03 -.100E-03 -.680E-04
0.223E+02 -.196E+02 -.419E+02 -.245E+02 0.219E+02 0.468E+02 0.218E+01 -.228E+01 -.490E+01 -.104E-03 -.803E-04 0.842E-04
0.781E+02 0.216E+02 0.191E+01 -.823E+02 -.254E+02 -.203E+01 0.416E+01 0.376E+01 0.129E+00 -.250E-04 -.162E-03 0.320E-04
0.415E+02 -.670E+02 -.344E+02 -.431E+02 0.716E+02 0.375E+02 0.167E+01 -.450E+01 -.306E+01 -.105E-03 -.823E-04 0.744E-05
0.209E+02 -.424E+02 0.637E+02 -.199E+02 0.442E+02 -.690E+02 -.962E+00 -.173E+01 0.519E+01 -.527E-04 -.975E-04 -.520E-04
0.818E+02 0.115E+03 0.179E+03 -.903E+02 -.111E+03 -.211E+03 0.839E+01 -.401E+01 0.323E+02 -.977E-04 -.924E-03 0.803E-04
-.267E+03 0.781E+02 -.180E+03 0.296E+03 -.853E+02 0.198E+03 -.289E+02 0.726E+01 -.175E+02 -.819E-03 -.127E-02 -.149E-02
0.122E+02 -.129E+03 -.217E+03 0.180E+01 0.138E+03 0.249E+03 -.140E+02 -.848E+01 -.318E+02 -.430E-03 -.164E-02 -.205E-03
-----------------------------------------------------------------------------------------------
0.262E+02 0.382E+00 0.173E+02 -.639E-13 0.142E-12 0.000E+00 -.262E+02 -.364E+00 -.172E+02 -.228E-02 -.958E-02 -.343E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07656 10.08961 10.63440 -0.017283 0.079612 -0.015604
6.93319 10.83431 9.13551 0.076765 0.092334 0.047696
7.37003 12.10995 9.15242 -0.102802 -0.087341 0.069337
4.78863 7.70347 10.96275 -0.015878 0.002965 -0.039096
24.49794 10.00873 9.66584 -0.058118 -0.001963 0.036548
3.96670 11.76562 10.79340 0.056021 -0.017409 -0.026577
7.14004 10.20381 8.26393 0.007026 -0.057517 0.017718
7.84802 12.58523 8.28933 -0.022760 -0.048751 -0.040615
7.24113 12.74005 10.03758 0.032523 -0.001534 0.008601
5.61027 6.96880 11.00727 -0.023077 0.046780 -0.011261
4.53579 8.01125 11.99242 -0.003925 0.007993 -0.036173
3.90626 7.22715 10.50876 0.032628 -0.001444 0.027390
25.34848 9.33627 9.71346 0.071384 -0.039243 -0.002097
24.02864 10.22555 8.71091 -0.015118 0.020729 -0.056884
24.09038 10.43354 10.57969 0.000565 0.018781 0.015179
3.15195 11.02491 10.77001 -0.022098 -0.031974 0.014224
3.64554 12.63294 11.38440 -0.012676 0.026651 0.067272
4.16593 12.10242 9.76140 -0.031533 0.014067 -0.018957
5.15072 8.81767 10.14021 -0.030284 -0.017576 -0.005582
7.38610 9.70975 11.51797 0.084638 0.030500 0.010144
5.14552 11.22811 11.39933 -0.006000 -0.035662 -0.061264
-----------------------------------------------------------------------------------
total drift: -0.000936 0.007747 0.011096
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4937405538 eV
energy without entropy= -112.4897365348 energy(sigma->0) = -112.49240588
d Force = 0.3158234E-03[ 0.591E-05, 0.626E-03] d Energy = 0.3231788E-03-0.736E-05
d Force =-0.5332655E+00[-0.529E+00,-0.538E+00] d Ewald =-0.5332671E+00 0.160E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5923627E-03 (-0.2666133E-01)
number of electron 53.9999967 magnetization 1.8856885
augmentation part 2.3993196 magnetization 0.1999073
free energy = -0.112494325956E+03 energy without entropy= -0.112491887323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4041197E-04 (-0.6036073E-03)
number of electron 53.9999967 magnetization 1.8851485
augmentation part 2.4020606 magnetization 0.2275206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4116
0.4116
free energy = -0.112494285544E+03 energy without entropy= -0.112487556697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3524379E-03 (-0.4408350E-04)
number of electron 53.9999967 magnetization 1.8852347
augmentation part 2.4005257 magnetization 0.2096570
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
0.8634 0.4126
free energy = -0.112494637982E+03 energy without entropy= -0.112490670631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.8828465E-04 (-0.1445566E-04)
number of electron 53.9999967 magnetization 1.8859647
augmentation part 2.3994881 magnetization 0.1992731
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8029
1.1673 0.6206 0.6206
free energy = -0.112494726267E+03 energy without entropy= -0.112492415307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3479124E-04 (-0.2035064E-04)
number of electron 53.9999967 magnetization 1.8856581
augmentation part 2.4016752 magnetization 0.2301623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9090
2.0149 0.7733 0.4239 0.4239
free energy = -0.112494691476E+03 energy without entropy= -0.112487716403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4079327E-04 (-0.1332794E-04)
number of electron 53.9999967 magnetization 1.8857751
augmentation part 2.4000572 magnetization 0.2083641
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8829
1.8469 1.0327 0.7059 0.4146 0.4146
free energy = -0.112494650682E+03 energy without entropy= -0.112490926783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1350226E-03 (-0.2702377E-05)
number of electron 53.9999967 magnetization 1.8858124
augmentation part 2.4001424 magnetization 0.2097751
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8694
1.7307 0.9923 0.9923 0.6738 0.4136 0.4136
free energy = -0.112494785705E+03 energy without entropy= -0.112490840310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1685392E-04 (-0.4377379E-06)
number of electron 53.9999967 magnetization 1.8858767
augmentation part 2.4001837 magnetization 0.2101623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
1.8863 1.4391 1.4391 0.4134 0.4134 0.8756 0.6523
free energy = -0.112494802559E+03 energy without entropy= -0.112490808853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2100970E-04 (-0.2792250E-06)
number of electron 53.9999967 magnetization 1.8860034
augmentation part 2.4001610 magnetization 0.2100346
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
2.0581 1.8310 1.8310 0.9878 0.4131 0.4131 0.7350 0.6315
free energy = -0.112494823569E+03 energy without entropy= -0.112490869933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2887909E-04 (-0.2242830E-06)
number of electron 53.9999967 magnetization 1.8860667
augmentation part 2.4001844 magnetization 0.2103163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.2118 1.7557 1.7557 1.0484 1.0484 0.4131 0.4131 0.7002 0.6366
free energy = -0.112494852448E+03 energy without entropy= -0.112490859647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 11) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9623034E-05 (-0.1217222E-06)
number of electron 53.9999967 magnetization 1.8860667
augmentation part 2.4001844 magnetization 0.2103163
free energy = -0.112494862071E+03 energy without entropy= -0.112490867422E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6699 2 -59.0226 3 -59.3263 4 -59.5988 5 -59.0513
6 -59.5555 7 -42.3504 8 -42.4746 9 -42.3452 10 -41.7711
11 -41.8836 12 -41.8631 13 -42.5316 14 -42.5273 15 -42.5199
16 -41.8229 17 -41.8766 18 -41.8642 19 -80.3788 20 -79.7646
21 -80.3013
E-fermi : -5.7175 XC(G=0): -0.2693 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3254 1.00000
2 -24.8053 1.00000
3 -23.2034 1.00000
4 -19.2243 1.00000
5 -17.2778 1.00000
6 -16.9090 1.00000
7 -16.6456 1.00000
8 -14.4759 1.00000
9 -12.7790 1.00000
10 -11.8436 1.00000
11 -11.5299 1.00000
12 -10.9095 1.00000
13 -10.8565 1.00000
14 -10.5954 1.00000
15 -10.5935 1.00000
16 -10.5873 1.00000
17 -10.4875 1.00000
18 -10.1768 1.00000
19 -9.2589 1.00000
20 -8.4526 1.00000
21 -7.9345 1.00000
22 -7.5915 1.00000
23 -7.3321 1.00000
24 -6.9878 1.00000
25 -6.7898 1.00000
26 -6.6613 1.00000
27 -6.3570 1.00003
28 -5.8486 0.94343
29 -1.8530 -0.00000
30 -0.6073 -0.00000
31 -0.4601 -0.00000
32 -0.1587 0.00000
33 -0.0720 0.00000
34 0.1300 0.00000
35 0.1662 0.00000
36 0.2284 0.00000
37 0.2769 0.00000
38 0.2909 0.00000
39 0.3094 0.00000
40 0.3738 0.00000
41 0.3985 0.00000
42 0.4356 0.00000
43 0.4914 0.00000
44 0.5343 0.00000
45 0.5647 0.00000
46 0.5799 0.00000
47 0.6128 0.00000
48 0.6468 0.00000
49 0.6611 0.00000
50 0.6954 0.00000
51 0.7287 0.00000
52 0.7447 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2914 1.00000
2 -24.7881 1.00000
3 -22.1907 1.00000
4 -19.0757 1.00000
5 -16.8933 1.00000
6 -16.6404 1.00000
7 -16.3461 1.00000
8 -14.3637 1.00000
9 -12.7328 1.00000
10 -11.8017 1.00000
11 -11.4750 1.00000
12 -10.8878 1.00000
13 -10.8346 1.00000
14 -10.5766 1.00000
15 -10.4802 1.00000
16 -10.3613 1.00000
17 -10.3531 1.00000
18 -10.0884 1.00000
19 -8.9012 1.00000
20 -7.9926 1.00000
21 -7.6944 1.00000
22 -7.2737 1.00000
23 -7.1511 1.00000
24 -6.7024 1.00000
25 -6.6051 1.00000
26 -6.1993 1.00172
27 -5.5855 0.05482
28 -3.2488 -0.00000
29 -1.6177 -0.00000
30 -0.4924 -0.00000
31 -0.3418 0.00000
32 -0.1499 0.00000
33 -0.0726 0.00000
34 0.1084 0.00000
35 0.1528 0.00000
36 0.2195 0.00000
37 0.2723 0.00000
38 0.3072 0.00000
39 0.3326 0.00000
40 0.3476 0.00000
41 0.3855 0.00000
42 0.4409 0.00000
43 0.4658 0.00000
44 0.5131 0.00000
45 0.5372 0.00000
46 0.5546 0.00000
47 0.5650 0.00000
48 0.6151 0.00000
49 0.6467 0.00000
50 0.6635 0.00000
51 0.7272 0.00000
52 0.7362 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.394 0.000 -0.001 -0.012 0.000 -0.002 -0.023
27.394 38.234 0.000 -0.001 -0.017 0.000 -0.003 -0.032
0.000 0.000 4.354 0.001 0.000 8.122 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.124 0.003
-0.012 -0.017 0.000 0.001 4.354 0.000 0.003 8.123
0.000 0.000 8.122 0.001 0.000 15.163 0.002 0.000
-0.002 -0.003 0.001 8.124 0.003 0.002 15.165 0.005
-0.023 -0.032 0.000 0.003 8.123 0.000 0.005 15.163
pseudopotential strength for first ion, spin component: 2
19.633 27.398 -0.001 0.000 -0.011 -0.001 0.001 -0.021
27.398 38.241 -0.001 0.000 -0.016 -0.001 0.001 -0.029
-0.001 -0.001 4.355 0.001 0.000 8.125 0.002 0.000
0.000 0.000 0.001 4.355 0.002 0.002 8.125 0.003
-0.011 -0.016 0.000 0.002 4.356 0.000 0.003 8.127
-0.001 -0.001 8.125 0.002 0.000 15.168 0.004 0.000
0.001 0.001 0.002 8.125 0.003 0.004 15.167 0.006
-0.021 -0.029 0.000 0.003 8.127 0.000 0.006 15.171
total augmentation occupancy for first ion, spin component: 1
11.818 -6.129 -0.460 0.901 -0.052 0.202 -0.403 0.017
-6.129 3.374 0.319 -0.621 0.121 -0.133 0.266 -0.034
-0.460 0.319 5.495 0.548 -0.150 -1.755 -0.263 0.065
0.901 -0.621 0.548 4.774 0.514 -0.262 -1.447 -0.232
-0.052 0.121 -0.150 0.514 6.189 0.065 -0.233 -2.015
0.202 -0.133 -1.755 -0.262 0.065 0.585 0.111 -0.029
-0.403 0.266 -0.263 -1.447 -0.233 0.111 0.460 0.101
0.017 -0.034 0.065 -0.232 -2.015 -0.029 0.101 0.686
total augmentation occupancy for first ion, spin component: 2
0.019 -0.016 0.007 -0.012 0.023 -0.002 0.003 -0.013
-0.016 0.010 -0.001 -0.001 -0.028 0.001 -0.000 0.011
0.007 -0.001 -0.006 -0.008 -0.002 -0.001 0.004 -0.000
-0.012 -0.001 -0.008 0.015 0.007 0.004 -0.009 -0.003
0.023 -0.028 -0.002 0.007 0.005 0.000 -0.003 -0.013
-0.002 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.003 -0.000 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.013 0.011 -0.000 -0.003 -0.013 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 943.88894 1859.79400 858.68710 106.24872 -213.73946 -159.35508
Hartree 1600.22415 2392.20968 1588.85061 97.01927 -179.25032 -139.60637
E(xc) -214.83926 -214.14340 -214.33376 -0.10638 0.13335 -0.04363
Local -3116.34522 -4813.51049 -3012.55020 -204.54715 385.91552 299.28839
n-local -86.49594 -89.22061 -91.46735 0.11818 -4.24345 0.51645
augment 14.28012 14.32344 14.57227 -0.18542 1.39420 0.08892
Kinetic 855.21548 846.16853 851.93677 1.29266 9.93874 -0.69373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1275867 -3.4347067 -3.3604101 -0.1601245 0.1485713 0.1949395
in kB -0.4175790 -0.4585841 -0.4486644 -0.0213790 0.0198365 0.0260273
external PRESSURE = -0.4416092 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.433E+02 0.116E+01 0.217E+02 0.476E+02 -.151E+01 -.207E+02 -.431E+01 0.424E+00 -.942E+00 -.863E-04 -.733E-03 0.101E-04
-.563E+02 0.359E+02 0.127E+03 0.538E+02 -.381E+02 -.125E+03 0.250E+01 0.222E+01 -.139E+01 0.523E-04 -.533E-03 0.131E-03
-.105E+03 -.160E+03 0.712E+02 0.105E+03 0.160E+03 -.709E+02 -.633E+00 -.720E+00 -.202E+00 -.380E-03 -.624E-03 -.255E-03
0.744E+02 0.198E+03 -.739E+02 -.760E+02 -.204E+03 0.774E+02 0.160E+01 0.557E+01 -.360E+01 -.112E-03 -.597E-03 0.219E-03
0.151E+02 -.132E+01 0.142E+01 -.150E+02 0.141E+01 -.142E+01 -.878E-01 -.106E+00 0.252E-01 -.257E-03 -.327E-03 0.583E-04
0.187E+03 -.123E+03 0.266E+02 -.192E+03 0.126E+03 -.290E+02 0.549E+01 -.249E+01 0.240E+01 -.556E-03 -.326E-03 -.146E-04
-.247E+02 0.344E+02 0.708E+02 0.258E+02 -.377E+02 -.753E+02 -.107E+01 0.329E+01 0.447E+01 -.231E-04 -.151E-03 0.270E-04
-.381E+02 -.417E+02 0.551E+02 0.405E+02 0.441E+02 -.596E+02 -.248E+01 -.247E+01 0.448E+01 -.802E-04 -.907E-04 -.213E-04
-.162E+02 -.628E+02 -.331E+02 0.155E+02 0.661E+02 0.379E+02 0.674E+00 -.331E+01 -.470E+01 -.107E-03 -.113E-03 -.120E-03
-.379E+02 0.727E+02 -.101E+02 0.421E+02 -.764E+02 0.103E+02 -.419E+01 0.373E+01 -.234E+00 -.447E-04 -.251E-04 -.400E-04
0.289E+02 0.160E+02 -.724E+02 -.302E+02 -.146E+02 0.775E+02 0.130E+01 -.147E+01 -.521E+01 0.192E-04 -.292E-04 -.293E-04
0.615E+02 0.535E+02 0.196E+02 -.660E+02 -.559E+02 -.219E+02 0.451E+01 0.246E+01 0.233E+01 0.848E-04 -.203E-04 0.169E-04
-.340E+02 0.313E+02 -.180E+01 0.386E+02 -.350E+02 0.205E+01 -.457E+01 0.363E+01 -.257E+00 -.116E-04 -.111E-03 0.175E-04
0.250E+02 -.995E+01 0.444E+02 -.275E+02 0.111E+02 -.496E+02 0.253E+01 -.116E+01 0.513E+01 -.766E-04 -.792E-04 -.150E-04
0.223E+02 -.195E+02 -.419E+02 -.245E+02 0.218E+02 0.469E+02 0.219E+01 -.227E+01 -.490E+01 -.711E-04 -.726E-04 0.402E-04
0.780E+02 0.217E+02 0.188E+01 -.822E+02 -.255E+02 -.199E+01 0.415E+01 0.376E+01 0.128E+00 0.221E-04 -.585E-04 0.390E-04
0.416E+02 -.669E+02 -.344E+02 -.432E+02 0.714E+02 0.375E+02 0.168E+01 -.448E+01 -.306E+01 -.700E-04 -.987E-04 -.795E-05
0.209E+02 -.424E+02 0.637E+02 -.200E+02 0.442E+02 -.689E+02 -.958E+00 -.173E+01 0.519E+01 -.726E-04 -.879E-04 0.298E-04
0.821E+02 0.115E+03 0.179E+03 -.906E+02 -.111E+03 -.211E+03 0.844E+01 -.411E+01 0.322E+02 -.397E-03 -.506E-03 0.335E-03
-.267E+03 0.780E+02 -.180E+03 0.296E+03 -.851E+02 0.197E+03 -.289E+02 0.718E+01 -.174E+02 -.830E-03 -.668E-03 -.144E-02
0.121E+02 -.130E+03 -.217E+03 0.185E+01 0.138E+03 0.249E+03 -.140E+02 -.855E+01 -.317E+02 -.525E-03 -.136E-02 -.133E-03
-----------------------------------------------------------------------------------------------
0.262E+02 0.598E+00 0.173E+02 -.284E-13 0.284E-13 0.284E-13 -.262E+02 -.585E+00 -.173E+02 -.352E-02 -.661E-02 -.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07630 10.09084 10.63589 0.018598 0.070523 -0.024669
6.93517 10.83362 9.13626 0.056801 0.039538 0.052314
7.36964 12.10897 9.15145 -0.068906 -0.050398 0.034819
4.78768 7.70468 10.96129 -0.021568 -0.004789 -0.024899
24.49865 10.01002 9.66566 -0.048108 -0.019509 0.024387
3.96625 11.76509 10.79485 0.050557 -0.016085 -0.023149
7.14390 10.20081 8.26649 0.001775 -0.051010 0.022266
7.84675 12.58335 8.28675 -0.028197 -0.051998 -0.027469
7.24215 12.73967 10.03548 0.024484 0.013732 0.026088
5.61055 6.97167 11.00555 -0.020215 0.038820 -0.011366
4.53347 8.00980 11.99158 -0.004053 0.009063 -0.039749
3.90621 7.22723 10.50616 0.039438 0.004499 0.026271
25.34820 9.33576 9.71334 0.063311 -0.030203 -0.002140
24.02828 10.22509 8.71078 -0.013648 0.022579 -0.054603
24.09002 10.43302 10.57946 -0.002924 0.025355 0.024861
3.15292 11.02262 10.77170 -0.019881 -0.028038 0.012719
3.64320 12.63171 11.38675 -0.003877 0.015501 0.057225
4.16479 12.10204 9.76255 -0.035047 0.015829 -0.011066
5.14927 8.82070 10.14186 -0.038395 -0.026027 -0.018686
7.38808 9.71355 11.51737 0.075992 0.028322 0.004057
5.14633 11.22888 11.39976 -0.026135 -0.005704 -0.047209
-----------------------------------------------------------------------------------
total drift: -0.000105 0.006259 0.012060
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4948620706 eV
energy without entropy= -112.4908674222 energy(sigma->0) = -112.49353052
d Force = 0.1112191E-02[ 0.973E-03, 0.125E-02] d Energy = 0.1121517E-02-0.933E-05
d Force =-0.8346952E+00[-0.830E+00,-0.839E+00] d Ewald =-0.8346958E+00 0.638E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001122 1 .order -0.001112 -0.001252 -0.000973
(g-gl).g = 0.508E-02 g.g = 0.516E-02 gl.gl = 0.412E-02
g(Force) = 0.516E-02 g(Stress)= 0.000E+00 ortho = 0.185E-04
gamma = 1.23511
trial = 0.24154
opt step = 0.96615 (harmonic = 1.08493) maximal distance =0.01545138
next E = -112.496551 (d E = -0.00281)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3206369E-02 (-0.2399462E+00)
number of electron 53.9999954 magnetization 1.8887174
augmentation part 2.3989503 magnetization 0.1779535
free energy = -0.112491646079E+03 energy without entropy= -0.112492545278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7731450E-03 (-0.5505408E-02)
number of electron 53.9999955 magnetization 1.8870044
augmentation part 2.4076518 magnetization 0.2637046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4043
0.4043
free energy = -0.112492419224E+03 energy without entropy= -0.112480418535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2496862E-02 (-0.4108972E-03)
number of electron 53.9999954 magnetization 1.8873682
augmentation part 2.4025422 magnetization 0.2033494
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6219
0.8545 0.3893
free energy = -0.112494916085E+03 energy without entropy= -0.112491668199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6930048E-03 (-0.1242105E-03)
number of electron 53.9999954 magnetization 1.8893758
augmentation part 2.3998142 magnetization 0.1793355
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8220
1.2785 0.5360 0.6514
free energy = -0.112495609090E+03 energy without entropy= -0.112496350917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1210931E-03 (-0.1556191E-03)
number of electron 53.9999954 magnetization 1.8884119
augmentation part 2.4057466 magnetization 0.2651790
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9108
2.0114 0.7721 0.4299 0.4299
free energy = -0.112495487997E+03 energy without entropy= -0.112483554016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2892877E-03 (-0.1083147E-03)
number of electron 53.9999954 magnetization 1.8888220
augmentation part 2.4009488 magnetization 0.1987108
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
1.8797 1.0055 0.7113 0.4122 0.4122
free energy = -0.112495198709E+03 energy without entropy= -0.112492825320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8350148E-03 (-0.2211835E-04)
number of electron 53.9999954 magnetization 1.8889350
augmentation part 2.4014821 magnetization 0.2068424
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
1.7883 0.9916 0.9916 0.6668 0.4115 0.4115
free energy = -0.112496033724E+03 energy without entropy= -0.112492405997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7594066E-04 (-0.3466514E-05)
number of electron 53.9999954 magnetization 1.8890898
augmentation part 2.4016209 magnetization 0.2081280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
1.8792 1.3876 1.3876 0.4114 0.4114 0.8525 0.6485
free energy = -0.112496109665E+03 energy without entropy= -0.112492313885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8278169E-04 (-0.1821694E-05)
number of electron 53.9999954 magnetization 1.8894389
augmentation part 2.4015062 magnetization 0.2074293
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
2.0337 1.8291 1.8291 0.9926 0.4110 0.4110 0.7315 0.6326
free energy = -0.112496192446E+03 energy without entropy= -0.112492559332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1204255E-03 (-0.1580873E-05)
number of electron 53.9999954 magnetization 1.8896053
augmentation part 2.4015621 magnetization 0.2079828
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
2.2309 1.7587 1.7587 1.0308 1.0308 0.4111 0.4111 0.7030 0.6378
free energy = -0.112496312872E+03 energy without entropy= -0.112492611481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4111166E-04 (-0.8893315E-06)
number of electron 53.9999954 magnetization 1.8897017
augmentation part 2.4016947 magnetization 0.2089161
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
2.3586 1.7397 1.7397 1.1367 1.1367 0.4111 0.4111 0.7896 0.6321 0.6898
free energy = -0.112496353984E+03 energy without entropy= -0.112492517553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2171022E-04 (-0.1168472E-06)
number of electron 53.9999954 magnetization 1.8898667
augmentation part 2.4016887 magnetization 0.2090590
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
2.4103 1.7617 1.7617 1.2712 1.2712 1.0496 0.4111 0.4111 0.7709 0.6410
0.6410
free energy = -0.112496375694E+03 energy without entropy= -0.112492544520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3506021E-04 (-0.8125085E-07)
number of electron 53.9999954 magnetization 1.8900307
augmentation part 2.4016603 magnetization 0.2091614
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
2.4956 1.7777 1.7777 1.6160 1.1551 1.1551 0.4111 0.4111 0.9370 0.7418
0.6668 0.6187
free energy = -0.112496410754E+03 energy without entropy= -0.112492589304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3005173E-04 (-0.3661215E-07)
number of electron 53.9999954 magnetization 1.8902223
augmentation part 2.4016661 magnetization 0.2094700
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
2.5334 1.7904 1.7904 1.7111 1.1491 1.1491 0.4111 0.4111 1.0597 0.8195
0.7724 0.6522 0.6204
free energy = -0.112496440806E+03 energy without entropy= -0.112492600081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2993689E-04 (-0.3941799E-07)
number of electron 53.9999954 magnetization 1.8904673
augmentation part 2.4016685 magnetization 0.2096531
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
2.5946 2.1355 1.7768 1.7768 1.5107 1.1287 1.1287 1.0685 0.4111 0.4111
0.7727 0.7197 0.6507 0.6193
free energy = -0.112496470743E+03 energy without entropy= -0.112492637345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3085964E-04 (-0.4249540E-07)
number of electron 53.9999954 magnetization 1.8906530
augmentation part 2.4016712 magnetization 0.2098854
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
3.4700 2.4863 1.7750 1.7750 1.3534 1.3534 1.0923 1.0923 0.4111 0.4111
0.8160 0.8160 0.6939 0.6283 0.6283
free energy = -0.112496501602E+03 energy without entropy= -0.112492659777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1728252E-04 (-0.2481224E-07)
number of electron 53.9999954 magnetization 1.8907789
augmentation part 2.4016646 magnetization 0.2100174
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
4.2463 2.4911 1.7751 1.7751 1.4484 1.4484 1.1246 1.1246 0.4111 0.4111
0.8482 0.8482 0.7594 0.6178 0.6583 0.6583
free energy = -0.112496518885E+03 energy without entropy= -0.112492675856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9236297E-05 (-0.1391576E-07)
number of electron 53.9999954 magnetization 1.8907789
augmentation part 2.4016646 magnetization 0.2100174
free energy = -0.112496528121E+03 energy without entropy= -0.112492687943E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6724 2 -59.0326 3 -59.3270 4 -59.6083 5 -59.0293
6 -59.5708 7 -42.3552 8 -42.4666 9 -42.3732 10 -41.7808
11 -41.8834 12 -41.8654 13 -42.5038 14 -42.5070 15 -42.5115
16 -41.8273 17 -41.8765 18 -41.8717 19 -80.3915 20 -79.7576
21 -80.3165
E-fermi : -5.6999 XC(G=0): -0.2704 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3507 1.00000
2 -24.8251 1.00000
3 -23.1969 1.00000
4 -19.2489 1.00000
5 -17.2588 1.00000
6 -16.9230 1.00000
7 -16.6565 1.00000
8 -14.4759 1.00000
9 -12.7947 1.00000
10 -11.8566 1.00000
11 -11.5462 1.00000
12 -10.9213 1.00000
13 -10.8732 1.00000
14 -10.6078 1.00000
15 -10.5749 1.00000
16 -10.5698 1.00000
17 -10.4925 1.00000
18 -10.2002 1.00000
19 -9.2601 1.00000
20 -8.4416 1.00000
21 -7.9440 1.00000
22 -7.6074 1.00000
23 -7.3335 1.00000
24 -6.9846 1.00000
25 -6.7945 1.00000
26 -6.6676 1.00000
27 -6.3644 1.00001
28 -5.8322 0.94571
29 -1.8402 -0.00000
30 -0.6058 -0.00000
31 -0.4672 -0.00000
32 -0.1664 0.00000
33 -0.0841 0.00000
34 0.1292 0.00000
35 0.1701 0.00000
36 0.2335 0.00000
37 0.2838 0.00000
38 0.3010 0.00000
39 0.3124 0.00000
40 0.3814 0.00000
41 0.3966 0.00000
42 0.4400 0.00000
43 0.4937 0.00000
44 0.5293 0.00000
45 0.5740 0.00000
46 0.5859 0.00000
47 0.6184 0.00000
48 0.6518 0.00000
49 0.6723 0.00000
50 0.7003 0.00000
51 0.7432 0.00000
52 0.7615 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3187 1.00000
2 -24.8092 1.00000
3 -22.1871 1.00000
4 -19.0971 1.00000
5 -16.9074 1.00000
6 -16.6515 1.00000
7 -16.3261 1.00000
8 -14.3604 1.00000
9 -12.7485 1.00000
10 -11.8144 1.00000
11 -11.4888 1.00000
12 -10.8994 1.00000
13 -10.8522 1.00000
14 -10.5910 1.00000
15 -10.4859 1.00000
16 -10.3401 1.00000
17 -10.3354 1.00000
18 -10.1104 1.00000
19 -8.8960 1.00000
20 -7.9963 1.00000
21 -7.7022 1.00000
22 -7.2931 1.00000
23 -7.1537 1.00000
24 -6.7114 1.00000
25 -6.6170 1.00000
26 -6.2054 1.00102
27 -5.5671 0.05325
28 -3.2295 -0.00000
29 -1.6013 -0.00000
30 -0.4949 -0.00000
31 -0.3382 0.00000
32 -0.1533 0.00000
33 -0.0733 0.00000
34 0.1000 0.00000
35 0.1515 0.00000
36 0.2120 0.00000
37 0.2654 0.00000
38 0.3128 0.00000
39 0.3198 0.00000
40 0.3465 0.00000
41 0.3805 0.00000
42 0.4368 0.00000
43 0.4642 0.00000
44 0.5094 0.00000
45 0.5331 0.00000
46 0.5471 0.00000
47 0.5543 0.00000
48 0.6092 0.00000
49 0.6391 0.00000
50 0.6454 0.00000
51 0.7164 0.00000
52 0.7262 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 0.000 -0.001 -0.013 -0.000 -0.002 -0.024
27.395 38.236 -0.000 -0.002 -0.018 -0.000 -0.003 -0.033
0.000 -0.000 4.354 0.001 0.000 8.123 0.001 0.000
-0.001 -0.002 0.001 4.355 0.001 0.001 8.124 0.003
-0.013 -0.018 0.000 0.001 4.354 0.000 0.003 8.123
-0.000 -0.000 8.123 0.001 0.000 15.164 0.002 0.000
-0.002 -0.003 0.001 8.124 0.003 0.002 15.166 0.005
-0.024 -0.033 0.000 0.003 8.123 0.000 0.005 15.164
pseudopotential strength for first ion, spin component: 2
19.633 27.399 -0.001 0.000 -0.011 -0.001 0.000 -0.021
27.399 38.242 -0.001 0.000 -0.016 -0.002 0.001 -0.030
-0.001 -0.001 4.356 0.001 -0.000 8.126 0.002 -0.000
0.000 0.000 0.001 4.356 0.002 0.002 8.125 0.003
-0.011 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.001 -0.002 8.126 0.002 -0.000 15.169 0.004 -0.000
0.000 0.001 0.002 8.125 0.003 0.004 15.168 0.006
-0.021 -0.030 -0.000 0.003 8.128 -0.000 0.006 15.172
total augmentation occupancy for first ion, spin component: 1
11.881 -6.168 -0.435 0.907 -0.095 0.192 -0.405 0.033
-6.168 3.397 0.303 -0.623 0.147 -0.127 0.267 -0.044
-0.435 0.303 5.520 0.588 -0.148 -1.764 -0.278 0.063
0.907 -0.623 0.588 4.767 0.507 -0.277 -1.445 -0.229
-0.095 0.147 -0.148 0.507 6.243 0.064 -0.231 -2.036
0.192 -0.127 -1.764 -0.277 0.064 0.589 0.116 -0.029
-0.405 0.267 -0.278 -1.445 -0.231 0.116 0.460 0.100
0.033 -0.044 0.063 -0.229 -2.036 -0.029 0.100 0.694
total augmentation occupancy for first ion, spin component: 2
0.022 -0.018 0.008 -0.013 0.024 -0.002 0.004 -0.013
-0.018 0.011 -0.001 -0.001 -0.029 0.001 -0.001 0.011
0.008 -0.001 -0.005 -0.009 -0.002 -0.001 0.004 -0.000
-0.013 -0.001 -0.009 0.017 0.007 0.004 -0.009 -0.002
0.024 -0.029 -0.002 0.007 0.006 0.000 -0.003 -0.014
-0.002 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.013 0.011 -0.000 -0.002 -0.014 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 949.64060 1858.90647 856.27582 106.71707 -210.70830 -160.85668
Hartree 1604.78586 2390.50557 1588.11307 97.60507 -177.48914 -140.54248
E(xc) -214.86249 -214.16279 -214.36823 -0.10417 0.12902 -0.04578
Local -3126.75353 -4810.84795 -3009.33436 -205.72942 381.32584 301.70959
n-local -86.44673 -89.29346 -91.45788 0.07207 -4.10631 0.51623
augment 14.29008 14.35513 14.55320 -0.16808 1.37147 0.08122
Kinetic 855.25829 846.51608 851.90833 1.47245 9.70175 -0.68982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1437683 -3.0767981 -3.3659037 -0.1350092 0.2243216 0.1722756
in kB -0.4197395 -0.4107980 -0.4493979 -0.0180257 0.0299503 0.0230013
external PRESSURE = -0.4266451 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.437E+02 0.197E+01 0.211E+02 0.480E+02 -.228E+01 -.202E+02 -.414E+01 0.352E+00 -.104E+01 0.923E-04 -.104E-03 0.903E-04
-.566E+02 0.369E+02 0.127E+03 0.542E+02 -.392E+02 -.125E+03 0.245E+01 0.216E+01 -.137E+01 -.129E-03 -.979E-04 0.411E-04
-.104E+03 -.160E+03 0.721E+02 0.105E+03 0.161E+03 -.719E+02 -.597E+00 -.697E+00 -.255E+00 -.115E-03 -.920E-04 0.210E-04
0.745E+02 0.199E+03 -.730E+02 -.761E+02 -.204E+03 0.766E+02 0.159E+01 0.561E+01 -.355E+01 0.490E-04 0.103E-04 -.164E-04
0.146E+02 -.189E+01 0.155E+01 -.145E+02 0.199E+01 -.157E+01 -.102E+00 -.171E+00 0.132E-01 -.791E-04 -.120E-03 0.133E-04
0.187E+03 -.123E+03 0.262E+02 -.193E+03 0.126E+03 -.286E+02 0.551E+01 -.249E+01 0.240E+01 0.549E-04 -.186E-04 0.120E-04
-.251E+02 0.348E+02 0.705E+02 0.262E+02 -.382E+02 -.748E+02 -.110E+01 0.332E+01 0.443E+01 -.295E-04 -.222E-04 -.340E-05
-.378E+02 -.415E+02 0.554E+02 0.403E+02 0.439E+02 -.598E+02 -.245E+01 -.244E+01 0.448E+01 -.273E-04 -.218E-04 -.322E-05
-.163E+02 -.630E+02 -.330E+02 0.157E+02 0.665E+02 0.378E+02 0.652E+00 -.335E+01 -.472E+01 -.320E-04 -.331E-04 -.382E-05
-.382E+02 0.726E+02 -.999E+01 0.424E+02 -.763E+02 0.102E+02 -.421E+01 0.371E+01 -.231E+00 0.220E-04 -.272E-04 0.108E-05
0.290E+02 0.165E+02 -.723E+02 -.304E+02 -.150E+02 0.774E+02 0.132E+01 -.142E+01 -.521E+01 0.743E-06 -.522E-05 0.285E-04
0.613E+02 0.536E+02 0.199E+02 -.657E+02 -.561E+02 -.222E+02 0.448E+01 0.247E+01 0.234E+01 -.108E-04 -.236E-04 -.129E-04
-.338E+02 0.315E+02 -.180E+01 0.384E+02 -.351E+02 0.205E+01 -.454E+01 0.364E+01 -.256E+00 0.426E-04 -.701E-04 0.761E-05
0.251E+02 -.973E+01 0.444E+02 -.276E+02 0.109E+02 -.496E+02 0.254E+01 -.113E+01 0.513E+01 -.523E-04 -.141E-04 -.586E-04
0.225E+02 -.193E+02 -.420E+02 -.247E+02 0.216E+02 0.470E+02 0.222E+01 -.225E+01 -.492E+01 -.467E-04 0.147E-06 0.631E-04
0.779E+02 0.219E+02 0.176E+01 -.821E+02 -.257E+02 -.187E+01 0.412E+01 0.379E+01 0.123E+00 0.300E-05 -.129E-04 0.313E-05
0.418E+02 -.666E+02 -.345E+02 -.435E+02 0.710E+02 0.376E+02 0.170E+01 -.445E+01 -.305E+01 -.449E-06 -.181E-05 0.875E-05
0.211E+02 -.424E+02 0.637E+02 -.202E+02 0.442E+02 -.689E+02 -.947E+00 -.172E+01 0.519E+01 0.208E-05 -.946E-05 -.189E-06
0.828E+02 0.114E+03 0.178E+03 -.915E+02 -.110E+03 -.210E+03 0.859E+01 -.440E+01 0.321E+02 0.133E-03 -.108E-03 -.119E-03
-.268E+03 0.777E+02 -.180E+03 0.297E+03 -.846E+02 0.197E+03 -.291E+02 0.695E+01 -.172E+02 -.200E-03 -.158E-03 -.346E-04
0.119E+02 -.131E+03 -.217E+03 0.201E+01 0.140E+03 0.249E+03 -.140E+02 -.875E+01 -.316E+02 0.387E-04 -.105E-03 0.340E-04
-----------------------------------------------------------------------------------------------
0.260E+02 0.125E+01 0.173E+02 -.711E-14 0.000E+00 0.000E+00 -.260E+02 -.125E+01 -.173E+02 -.284E-03 -.103E-02 0.716E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07551 10.09451 10.64037 0.136874 0.047818 -0.051360
6.94111 10.83156 9.13849 -0.001732 -0.125178 0.062992
7.36845 12.10603 9.14855 0.032014 0.061906 -0.069788
4.78485 7.70830 10.95692 -0.040268 -0.027920 0.014364
24.50077 10.01390 9.66513 -0.018568 -0.071505 -0.010389
3.96489 11.76349 10.79920 0.032643 -0.009680 -0.013663
7.15549 10.19182 8.27418 -0.014889 -0.030274 0.037884
7.84297 12.57769 8.27902 -0.044465 -0.061955 0.012686
7.24518 12.73855 10.02916 0.000562 0.059828 0.078935
5.61139 6.98029 11.00038 -0.012306 0.015799 -0.011488
4.52653 8.00546 11.98906 -0.003894 0.011873 -0.051756
3.90609 7.22747 10.49837 0.060430 0.023111 0.023226
25.34739 9.33424 9.71300 0.038875 -0.002639 -0.001849
24.02719 10.22373 8.71039 -0.008976 0.027883 -0.046763
24.08892 10.43146 10.57876 -0.013341 0.044435 0.053721
3.15582 11.01575 10.77676 -0.012772 -0.015919 0.008577
3.63617 12.62802 11.39380 0.022730 -0.018211 0.027366
4.16135 12.10091 9.76599 -0.045811 0.020730 0.013225
5.14493 8.82978 10.14681 -0.064523 -0.057226 -0.056723
7.39402 9.72495 11.51558 0.046485 0.021031 -0.013620
5.14879 11.23120 11.40106 -0.089067 0.086092 -0.005576
-----------------------------------------------------------------------------------
total drift: 0.002745 0.004040 0.008042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4965281211 eV
energy without entropy= -112.4926879429 energy(sigma->0) = -112.49524806
d Force = 0.1647155E-02[ 0.376E-03, 0.292E-02] d Energy = 0.1666050E-02-0.189E-04
d Force =-0.2452821E+01[-0.241E+01,-0.249E+01] d Ewald =-0.2452840E+01 0.192E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6194558E-03 (-0.4933985E-01)
number of electron 53.9999949 magnetization 1.8913090
augmentation part 2.4013877 magnetization 0.2051991
free energy = -0.112497138341E+03 energy without entropy= -0.112493935969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2671105E-03 (-0.1027425E-02)
number of electron 53.9999949 magnetization 1.8908815
augmentation part 2.4028161 magnetization 0.2180003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6574
0.6574
free energy = -0.112497405451E+03 energy without entropy= -0.112492251037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4677041E-03 (-0.5038494E-04)
number of electron 53.9999949 magnetization 1.8912828
augmentation part 2.4011827 magnetization 0.2003646
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
0.8379 0.4064
free energy = -0.112497873155E+03 energy without entropy= -0.112495474249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3701385E-04 (-0.1733438E-04)
number of electron 53.9999949 magnetization 1.8917702
augmentation part 2.4015660 magnetization 0.2062500
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9963
1.7887 0.7390 0.4612
free energy = -0.112497910169E+03 energy without entropy= -0.112494654049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3797997E-04 (-0.1782229E-04)
number of electron 53.9999949 magnetization 1.8913591
augmentation part 2.4030397 magnetization 0.2273459
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9387
2.0400 0.7504 0.4822 0.4822
free energy = -0.112497948149E+03 energy without entropy= -0.112491534826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6459840E-04 (-0.1257871E-04)
number of electron 53.9999949 magnetization 1.8915068
augmentation part 2.4014122 magnetization 0.2049566
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
1.9730 0.9350 0.6969 0.4222 0.4222
free energy = -0.112497883551E+03 energy without entropy= -0.112494809145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 7) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1177256E-03 (-0.2565897E-05)
number of electron 53.9999949 magnetization 1.8915434
augmentation part 2.4017173 magnetization 0.2092805
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
1.9012 0.9714 0.9714 0.6709 0.4221 0.4221
free energy = -0.112498001276E+03 energy without entropy= -0.112494269594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2017819E-04 (-0.5643576E-06)
number of electron 53.9999949 magnetization 1.8915900
augmentation part 2.4017904 magnetization 0.2101188
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0006
1.9804 1.3498 1.3498 0.8269 0.6556 0.4208 0.4208
free energy = -0.112498021454E+03 energy without entropy= -0.112494172064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2043146E-04 (-0.2206693E-06)
number of electron 53.9999949 magnetization 1.8916773
augmentation part 2.4017680 magnetization 0.2100041
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
2.1138 1.7674 1.7674 0.9778 0.4203 0.4203 0.7305 0.6462
free energy = -0.112498041886E+03 energy without entropy= -0.112494224669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2883517E-04 (-0.2133661E-06)
number of electron 53.9999949 magnetization 1.8916946
augmentation part 2.4017609 magnetization 0.2098470
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
2.2512 1.6762 1.6762 0.9956 0.9956 0.4204 0.4204 0.6491 0.7015
free energy = -0.112498070721E+03 energy without entropy= -0.112494276983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 11) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4107434E-05 (-0.1053553E-06)
number of electron 53.9999949 magnetization 1.8916946
augmentation part 2.4017609 magnetization 0.2098470
free energy = -0.112498074828E+03 energy without entropy= -0.112494269600E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6756 2 -59.0420 3 -59.3373 4 -59.6027 5 -59.0279
6 -59.5690 7 -42.3642 8 -42.4870 9 -42.3758 10 -41.7800
11 -41.8838 12 -41.8726 13 -42.4975 14 -42.4984 15 -42.5019
16 -41.8150 17 -41.8648 18 -41.8704 19 -80.3861 20 -79.7577
21 -80.3182
E-fermi : -5.6967 XC(G=0): -0.2670 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3510 1.00000
2 -24.8275 1.00000
3 -23.1991 1.00000
4 -19.2538 1.00000
5 -17.2507 1.00000
6 -16.9209 1.00000
7 -16.6506 1.00000
8 -14.4869 1.00000
9 -12.7973 1.00000
10 -11.8608 1.00000
11 -11.5514 1.00000
12 -10.9226 1.00000
13 -10.8740 1.00000
14 -10.6103 1.00000
15 -10.5668 1.00000
16 -10.5638 1.00000
17 -10.4895 1.00000
18 -10.2033 1.00000
19 -9.2667 1.00000
20 -8.4406 1.00000
21 -7.9495 1.00000
22 -7.6062 1.00000
23 -7.3320 1.00000
24 -6.9795 1.00000
25 -6.7938 1.00000
26 -6.6655 1.00000
27 -6.3605 1.00001
28 -5.8292 0.94609
29 -1.8536 -0.00000
30 -0.6066 -0.00000
31 -0.4651 -0.00000
32 -0.1672 0.00000
33 -0.0743 0.00000
34 0.1291 0.00000
35 0.1616 0.00000
36 0.2226 0.00000
37 0.2716 0.00000
38 0.2921 0.00000
39 0.3040 0.00000
40 0.3706 0.00000
41 0.3957 0.00000
42 0.4371 0.00000
43 0.4939 0.00000
44 0.5332 0.00000
45 0.5649 0.00000
46 0.5802 0.00000
47 0.6011 0.00000
48 0.6404 0.00000
49 0.6543 0.00000
50 0.6933 0.00000
51 0.7287 0.00000
52 0.7434 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3194 1.00000
2 -24.8118 1.00000
3 -22.1922 1.00000
4 -19.1004 1.00000
5 -16.9053 1.00000
6 -16.6455 1.00000
7 -16.3178 1.00000
8 -14.3702 1.00000
9 -12.7510 1.00000
10 -11.8176 1.00000
11 -11.4945 1.00000
12 -10.9007 1.00000
13 -10.8532 1.00000
14 -10.5933 1.00000
15 -10.4829 1.00000
16 -10.3322 1.00000
17 -10.3295 1.00000
18 -10.1129 1.00000
19 -8.9030 1.00000
20 -8.0010 1.00000
21 -7.6967 1.00000
22 -7.2969 1.00000
23 -7.1532 1.00000
24 -6.7090 1.00000
25 -6.6135 1.00000
26 -6.2067 1.00092
27 -5.5637 0.05298
28 -3.2257 -0.00000
29 -1.6114 -0.00000
30 -0.4906 -0.00000
31 -0.3386 0.00000
32 -0.1498 0.00000
33 -0.0660 0.00000
34 0.1122 0.00000
35 0.1557 0.00000
36 0.2175 0.00000
37 0.2779 0.00000
38 0.3130 0.00000
39 0.3444 0.00000
40 0.3512 0.00000
41 0.3931 0.00000
42 0.4541 0.00000
43 0.4767 0.00000
44 0.5229 0.00000
45 0.5445 0.00000
46 0.5530 0.00000
47 0.5700 0.00000
48 0.6190 0.00000
49 0.6574 0.00000
50 0.6682 0.00000
51 0.7302 0.00000
52 0.7432 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 0.000 -0.001 -0.013 0.000 -0.002 -0.024
27.395 38.236 0.000 -0.002 -0.018 0.000 -0.003 -0.033
0.000 0.000 4.354 0.001 0.000 8.123 0.001 0.000
-0.001 -0.002 0.001 4.355 0.001 0.001 8.124 0.003
-0.013 -0.018 0.000 0.001 4.354 0.000 0.003 8.123
0.000 0.000 8.123 0.001 0.000 15.164 0.002 0.000
-0.002 -0.003 0.001 8.124 0.003 0.002 15.166 0.005
-0.024 -0.033 0.000 0.003 8.123 0.000 0.005 15.164
pseudopotential strength for first ion, spin component: 2
19.634 27.400 -0.001 0.000 -0.011 -0.001 0.000 -0.021
27.400 38.243 -0.001 0.000 -0.016 -0.001 0.001 -0.030
-0.001 -0.001 4.356 0.001 -0.000 8.126 0.002 -0.000
0.000 0.000 0.001 4.356 0.002 0.002 8.125 0.003
-0.011 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.001 -0.001 8.126 0.002 -0.000 15.169 0.004 -0.000
0.000 0.001 0.002 8.125 0.003 0.004 15.168 0.006
-0.021 -0.030 -0.000 0.003 8.128 -0.000 0.006 15.172
total augmentation occupancy for first ion, spin component: 1
11.869 -6.160 -0.417 0.902 -0.074 0.185 -0.404 0.025
-6.160 3.393 0.292 -0.620 0.135 -0.123 0.266 -0.039
-0.417 0.292 5.496 0.581 -0.149 -1.755 -0.275 0.064
0.902 -0.620 0.581 4.767 0.504 -0.274 -1.444 -0.228
-0.074 0.135 -0.149 0.504 6.255 0.065 -0.229 -2.040
0.185 -0.123 -1.755 -0.274 0.065 0.586 0.115 -0.029
-0.404 0.266 -0.275 -1.444 -0.229 0.115 0.459 0.100
0.025 -0.039 0.064 -0.228 -2.040 -0.029 0.100 0.696
total augmentation occupancy for first ion, spin component: 2
0.022 -0.018 0.008 -0.014 0.024 -0.002 0.004 -0.013
-0.018 0.011 -0.001 -0.001 -0.029 0.001 -0.001 0.011
0.008 -0.001 -0.005 -0.009 -0.002 -0.001 0.004 -0.000
-0.014 -0.001 -0.009 0.018 0.007 0.004 -0.009 -0.002
0.024 -0.029 -0.002 0.007 0.006 0.000 -0.003 -0.014
-0.002 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.009 -0.003 -0.002 0.004 0.001
-0.013 0.011 -0.000 -0.002 -0.014 0.000 0.001 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 952.34554 1856.87616 855.73580 106.58703 -210.14013 -161.38114
Hartree 1606.57161 2389.28971 1587.66444 97.77100 -176.67796 -140.91802
E(xc) -214.85883 -214.15812 -214.36917 -0.10454 0.12867 -0.04601
Local -3131.15624 -4807.76972 -3008.27674 -205.86306 379.90549 302.64973
n-local -86.41782 -89.36312 -91.42971 0.06031 -4.09447 0.51585
augment 14.28915 14.37075 14.54695 -0.16297 1.36580 0.07581
Kinetic 855.14329 846.65491 851.84193 1.54309 9.63158 -0.72069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1391624 -3.1552860 -3.3423571 -0.1691337 0.1189800 0.1755229
in kB -0.4191246 -0.4212773 -0.4462541 -0.0225818 0.0158856 0.0234349
external PRESSURE = -0.4288853 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.435E+02 0.238E+01 0.208E+02 0.479E+02 -.266E+01 -.198E+02 -.425E+01 0.286E+00 -.101E+01 0.117E-02 -.117E-03 -.371E-03
-.570E+02 0.369E+02 0.126E+03 0.546E+02 -.392E+02 -.125E+03 0.245E+01 0.220E+01 -.138E+01 0.106E-02 -.438E-03 -.212E-03
-.104E+03 -.160E+03 0.725E+02 0.104E+03 0.161E+03 -.723E+02 -.605E+00 -.733E+00 -.226E+00 0.513E-03 -.466E-03 -.738E-03
0.744E+02 0.199E+03 -.728E+02 -.760E+02 -.205E+03 0.764E+02 0.160E+01 0.562E+01 -.353E+01 0.411E-03 -.693E-03 0.131E-03
0.145E+02 -.204E+01 0.156E+01 -.144E+02 0.215E+01 -.159E+01 -.115E+00 -.179E+00 0.161E-01 -.236E-03 -.225E-03 -.116E-04
0.188E+03 -.123E+03 0.262E+02 -.193E+03 0.126E+03 -.287E+02 0.551E+01 -.247E+01 0.241E+01 0.933E-03 -.371E-03 0.189E-03
-.253E+02 0.350E+02 0.703E+02 0.264E+02 -.383E+02 -.747E+02 -.111E+01 0.333E+01 0.442E+01 0.190E-03 -.748E-05 0.360E-04
-.378E+02 -.415E+02 0.556E+02 0.402E+02 0.439E+02 -.601E+02 -.246E+01 -.243E+01 0.451E+01 0.410E-04 -.119E-03 -.314E-04
-.164E+02 -.631E+02 -.329E+02 0.157E+02 0.664E+02 0.377E+02 0.642E+00 -.334E+01 -.471E+01 0.126E-03 -.124E-03 -.238E-03
-.383E+02 0.725E+02 -.993E+01 0.426E+02 -.762E+02 0.102E+02 -.423E+01 0.370E+01 -.227E+00 0.127E-03 -.278E-04 -.551E-04
0.291E+02 0.166E+02 -.723E+02 -.304E+02 -.151E+02 0.775E+02 0.132E+01 -.141E+01 -.522E+01 0.143E-03 -.543E-04 0.134E-04
0.612E+02 0.537E+02 0.200E+02 -.657E+02 -.562E+02 -.224E+02 0.449E+01 0.248E+01 0.235E+01 0.155E-03 -.749E-04 -.565E-05
-.338E+02 0.315E+02 -.180E+01 0.383E+02 -.351E+02 0.206E+01 -.453E+01 0.364E+01 -.257E+00 -.602E-04 -.643E-04 -.419E-06
0.251E+02 -.968E+01 0.443E+02 -.277E+02 0.108E+02 -.495E+02 0.254E+01 -.112E+01 0.512E+01 -.612E-04 -.499E-04 -.102E-04
0.225E+02 -.193E+02 -.420E+02 -.247E+02 0.216E+02 0.469E+02 0.222E+01 -.224E+01 -.491E+01 -.638E-04 -.461E-04 0.143E-04
0.779E+02 0.220E+02 0.170E+01 -.820E+02 -.258E+02 -.181E+01 0.410E+01 0.379E+01 0.119E+00 0.167E-03 -.567E-04 0.511E-04
0.419E+02 -.665E+02 -.346E+02 -.436E+02 0.709E+02 0.377E+02 0.171E+01 -.443E+01 -.305E+01 0.150E-03 -.453E-04 0.387E-04
0.212E+02 -.425E+02 0.637E+02 -.203E+02 0.442E+02 -.689E+02 -.937E+00 -.173E+01 0.519E+01 0.249E-03 -.416E-04 -.732E-04
0.831E+02 0.114E+03 0.177E+03 -.918E+02 -.109E+03 -.209E+03 0.866E+01 -.456E+01 0.320E+02 0.961E-03 -.437E-03 -.278E-03
-.268E+03 0.775E+02 -.180E+03 0.297E+03 -.843E+02 0.197E+03 -.291E+02 0.687E+01 -.172E+02 0.832E-03 -.124E-03 -.187E-02
0.115E+02 -.131E+03 -.217E+03 0.259E+01 0.140E+03 0.248E+03 -.141E+02 -.876E+01 -.316E+02 0.102E-02 -.602E-03 -.195E-03
-----------------------------------------------------------------------------------------------
0.262E+02 0.148E+01 0.172E+02 -.711E-14 0.000E+00 -.284E-13 -.262E+02 -.147E+01 -.172E+02 0.783E-02 -.418E-02 -.361E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07700 10.09672 10.64161 0.079373 0.008737 -0.037773
6.94363 10.82901 9.14029 0.020815 -0.053074 0.044221
7.36837 12.10560 9.14638 0.005126 -0.003837 -0.013636
4.78310 7.70948 10.95524 -0.007247 -0.015966 0.020040
24.50143 10.01460 9.66477 -0.030692 -0.069120 -0.006628
3.96475 11.76268 10.80088 -0.025355 0.003109 -0.002882
7.16026 10.18756 8.27798 -0.018482 -0.032625 0.033828
7.84076 12.57443 8.27587 -0.025658 -0.039769 -0.016921
7.24649 12.73887 10.02751 -0.002612 0.052273 0.053571
5.61158 6.98419 10.99801 -0.007787 0.000571 -0.007877
4.52351 8.00375 11.98728 -0.009501 0.017097 -0.034796
3.90684 7.22789 10.49534 0.033933 0.009336 0.007322
25.34756 9.33356 9.71283 0.026551 0.009079 -0.002637
24.02660 10.22352 8.70960 0.003302 0.023752 -0.024895
24.08828 10.43139 10.57917 -0.000981 0.033996 0.029321
3.15689 11.01259 10.77905 -0.001618 -0.001490 0.004550
3.63347 12.62620 11.39718 0.029827 -0.034264 0.007108
4.15926 12.10070 9.76764 -0.046754 0.025777 0.010045
5.14222 8.83291 10.14817 -0.032339 -0.012788 -0.052121
7.39718 9.73012 11.51463 0.043555 0.013970 -0.010676
5.14866 11.23335 11.40154 -0.033454 0.065235 0.000837
-----------------------------------------------------------------------------------
total drift: 0.000423 0.005058 0.006761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4980748284 eV
energy without entropy= -112.4942696003 energy(sigma->0) = -112.49680642
d Force = 0.1563624E-02[ 0.120E-02, 0.193E-02] d Energy = 0.1546707E-02 0.169E-04
d Force =-0.1345855E+00[-0.128E+00,-0.141E+00] d Ewald =-0.1345866E+00 0.111E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001547 1 .order -0.001564 -0.001925 -0.001202
(g-gl).g = 0.579E-02 g.g = 0.638E-02 gl.gl = 0.516E-02
g(Force) = 0.638E-02 g(Stress)= 0.000E+00 ortho = 0.518E-03
gamma = 1.12202
trial = 0.27664
opt step = 0.73606 (harmonic = 0.73606) maximal distance =0.01374008
next E = -112.499090 (d E = -0.00256)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1641183E-02 (-0.1360986E+00)
number of electron 53.9999945 magnetization 1.8924067
augmentation part 2.4012437 magnetization 0.2012485
free energy = -0.112496429538E+03 energy without entropy= -0.112493790265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9172304E-03 (-0.2844963E-02)
number of electron 53.9999945 magnetization 1.8916170
augmentation part 2.4038624 magnetization 0.2245776
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6412
0.6412
free energy = -0.112497346768E+03 energy without entropy= -0.112491161519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1157587E-02 (-0.1452159E-03)
number of electron 53.9999945 magnetization 1.8922637
augmentation part 2.4009409 magnetization 0.1930041
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6146
0.8356 0.3935
free energy = -0.112498504355E+03 energy without entropy= -0.112497214714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8275482E-04 (-0.4824231E-04)
number of electron 53.9999945 magnetization 1.8931152
augmentation part 2.4014873 magnetization 0.2020071
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
1.7498 0.7366 0.4601
free energy = -0.112498587110E+03 energy without entropy= -0.112495996541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1421879E-03 (-0.5462401E-04)
number of electron 53.9999945 magnetization 1.8923842
augmentation part 2.4042181 magnetization 0.2411953
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
2.0371 0.7504 0.4706 0.4706
free energy = -0.112498729297E+03 energy without entropy= -0.112490343991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1920793E-03 (-0.3807997E-04)
number of electron 53.9999945 magnetization 1.8926150
augmentation part 2.4013614 magnetization 0.2015757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
1.9862 0.9323 0.6964 0.4196 0.4196
free energy = -0.112498537218E+03 energy without entropy= -0.112495972430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3219710E-03 (-0.7204552E-05)
number of electron 53.9999945 magnetization 1.8926680
augmentation part 2.4018407 magnetization 0.2083565
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8992
1.9195 0.9841 0.9841 0.6686 0.4195 0.4195
free energy = -0.112498859189E+03 energy without entropy= -0.112495261370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4726274E-04 (-0.1489850E-05)
number of electron 53.9999945 magnetization 1.8927331
augmentation part 2.4019678 magnetization 0.2097757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9979
1.9877 1.3447 1.3447 0.8194 0.4182 0.4182 0.6528
free energy = -0.112498906452E+03 energy without entropy= -0.112495108358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4858455E-04 (-0.5248694E-06)
number of electron 53.9999945 magnetization 1.8928356
augmentation part 2.4019258 magnetization 0.2096361
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
2.1186 1.7406 1.7406 0.9733 0.4179 0.4179 0.7217 0.6389
free energy = -0.112498955036E+03 energy without entropy= -0.112495196132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6328627E-04 (-0.4550005E-06)
number of electron 53.9999945 magnetization 1.8928595
augmentation part 2.4019101 magnetization 0.2092983
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
2.2687 1.6630 1.6630 0.9997 0.9997 0.4179 0.4179 0.6443 0.7069
free energy = -0.112499018323E+03 energy without entropy= -0.112495310088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 11) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1096446E-04 (-0.2408906E-06)
number of electron 53.9999945 magnetization 1.8928874
augmentation part 2.4019483 magnetization 0.2095010
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.3981 1.6489 1.6489 1.1855 1.1855 0.4180 0.4180 0.7460 0.6937 0.6431
free energy = -0.112499029287E+03 energy without entropy= -0.112495294460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1063950E-04 (-0.7373141E-07)
number of electron 53.9999945 magnetization 1.8929202
augmentation part 2.4019488 magnetization 0.2096219
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.4314 1.7003 1.7003 1.2351 1.2351 0.4180 0.4180 0.9403 0.7668 0.6470
0.6369
free energy = -0.112499039927E+03 energy without entropy= -0.112495293557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1242518E-04 (-0.1956940E-07)
number of electron 53.9999945 magnetization 1.8929780
augmentation part 2.4019436 magnetization 0.2096744
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.4550 1.7167 1.7167 1.4002 1.2205 1.2205 0.4180 0.4180 0.9782 0.7525
0.6715 0.6248
free energy = -0.112499052352E+03 energy without entropy= -0.112495307032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2000369E-04 (-0.2101136E-07)
number of electron 53.9999945 magnetization 1.8930238
augmentation part 2.4019420 magnetization 0.2097049
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
2.5224 1.7267 1.7267 1.8374 1.1755 1.1755 0.4180 0.4180 0.9603 0.8198
0.7740 0.6608 0.6214
free energy = -0.112499072355E+03 energy without entropy= -0.112495329578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1313383E-04 (-0.1212274E-07)
number of electron 53.9999945 magnetization 1.8930678
augmentation part 2.4019430 magnetization 0.2097454
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
2.5785 1.7233 1.7233 1.9759 1.2154 1.2154 0.4180 0.4180 1.0136 1.0136
0.7530 0.7530 0.6481 0.6214
free energy = -0.112499085489E+03 energy without entropy= -0.112495343552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1025757E-04 (-0.8875605E-08)
number of electron 53.9999945 magnetization 1.8931468
augmentation part 2.4019434 magnetization 0.2098435
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
2.9904 2.4190 1.7188 1.7188 1.4183 1.4183 1.0581 1.0581 0.4180 0.4180
0.7930 0.7930 0.7204 0.6458 0.6240
free energy = -0.112499095747E+03 energy without entropy= -0.112495351108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1331410E-04 (-0.2040727E-07)
number of electron 53.9999945 magnetization 1.8931758
augmentation part 2.4019406 magnetization 0.2098418
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
4.2310 2.5050 1.7277 1.7277 1.4063 1.4063 1.0907 1.0907 0.4180 0.4180
0.8580 0.8580 0.7244 0.6747 0.6550 0.6150
free energy = -0.112499109061E+03 energy without entropy= -0.112495369368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 18) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2940351E-05 (-0.5873814E-08)
number of electron 53.9999945 magnetization 1.8931758
augmentation part 2.4019406 magnetization 0.2098418
free energy = -0.112499112001E+03 energy without entropy= -0.112495370167E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6815 2 -59.0586 3 -59.3553 4 -59.5935 5 -59.0258
6 -59.5655 7 -42.3799 8 -42.5219 9 -42.3807 10 -41.7791
11 -41.8849 12 -41.8851 13 -42.4870 14 -42.4843 15 -42.4861
16 -41.7937 17 -41.8444 18 -41.8674 19 -80.3767 20 -79.7581
21 -80.3207
E-fermi : -5.6915 XC(G=0): -0.2744 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3520 1.00000
2 -24.8308 1.00000
3 -23.2031 1.00000
4 -19.2626 1.00000
5 -17.2374 1.00000
6 -16.9175 1.00000
7 -16.6403 1.00000
8 -14.5058 1.00000
9 -12.8015 1.00000
10 -11.8682 1.00000
11 -11.5597 1.00000
12 -10.9247 1.00000
13 -10.8752 1.00000
14 -10.6142 1.00000
15 -10.5539 1.00000
16 -10.5535 1.00000
17 -10.4843 1.00000
18 -10.2088 1.00000
19 -9.2783 1.00000
20 -8.4392 1.00000
21 -7.9595 1.00000
22 -7.6037 1.00000
23 -7.3296 1.00000
24 -6.9711 1.00000
25 -6.7933 1.00000
26 -6.6616 1.00000
27 -6.3537 1.00001
28 -5.8243 0.94667
29 -1.8768 -0.00000
30 -0.6089 -0.00000
31 -0.4701 -0.00000
32 -0.1742 0.00000
33 -0.0828 0.00000
34 0.1199 0.00000
35 0.1501 0.00000
36 0.2185 0.00000
37 0.2661 0.00000
38 0.2878 0.00000
39 0.2934 0.00000
40 0.3616 0.00000
41 0.3858 0.00000
42 0.4289 0.00000
43 0.4826 0.00000
44 0.5167 0.00000
45 0.5542 0.00000
46 0.5685 0.00000
47 0.5879 0.00000
48 0.6253 0.00000
49 0.6424 0.00000
50 0.6767 0.00000
51 0.7251 0.00000
52 0.7394 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3209 1.00000
2 -24.8152 1.00000
3 -22.2010 1.00000
4 -19.1063 1.00000
5 -16.9020 1.00000
6 -16.6351 1.00000
7 -16.3041 1.00000
8 -14.3871 1.00000
9 -12.7551 1.00000
10 -11.8232 1.00000
11 -11.5040 1.00000
12 -10.9028 1.00000
13 -10.8548 1.00000
14 -10.5967 1.00000
15 -10.4777 1.00000
16 -10.3197 1.00000
17 -10.3191 1.00000
18 -10.1175 1.00000
19 -8.9154 1.00000
20 -8.0092 1.00000
21 -7.6875 1.00000
22 -7.3034 1.00000
23 -7.1527 1.00000
24 -6.7051 1.00000
25 -6.6076 1.00000
26 -6.2088 1.00078
27 -5.5583 0.05254
28 -3.2198 -0.00000
29 -1.6288 -0.00000
30 -0.4908 -0.00000
31 -0.3418 0.00000
32 -0.1521 0.00000
33 -0.0639 0.00000
34 0.1124 0.00000
35 0.1595 0.00000
36 0.2151 0.00000
37 0.2790 0.00000
38 0.3169 0.00000
39 0.3370 0.00000
40 0.3540 0.00000
41 0.3932 0.00000
42 0.4603 0.00000
43 0.4812 0.00000
44 0.5245 0.00000
45 0.5448 0.00000
46 0.5584 0.00000
47 0.5620 0.00000
48 0.6189 0.00000
49 0.6502 0.00000
50 0.6566 0.00000
51 0.7297 0.00000
52 0.7412 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.396 0.000 -0.001 -0.013 0.000 -0.002 -0.024
27.396 38.237 0.000 -0.002 -0.017 0.000 -0.003 -0.033
0.000 0.000 4.354 0.001 0.000 8.123 0.001 0.000
-0.001 -0.002 0.001 4.355 0.001 0.001 8.124 0.002
-0.013 -0.017 0.000 0.001 4.355 0.000 0.002 8.123
0.000 0.000 8.123 0.001 0.000 15.164 0.002 0.000
-0.002 -0.003 0.001 8.124 0.002 0.002 15.166 0.005
-0.024 -0.033 0.000 0.002 8.123 0.000 0.005 15.164
pseudopotential strength for first ion, spin component: 2
19.634 27.400 -0.000 0.000 -0.011 -0.001 0.000 -0.021
27.400 38.244 -0.001 0.000 -0.016 -0.001 0.001 -0.030
-0.000 -0.001 4.356 0.001 -0.000 8.126 0.002 -0.000
0.000 0.000 0.001 4.356 0.002 0.002 8.125 0.003
-0.011 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.001 -0.001 8.126 0.002 -0.000 15.168 0.003 -0.000
0.000 0.001 0.002 8.125 0.003 0.003 15.168 0.005
-0.021 -0.030 -0.000 0.003 8.128 -0.000 0.005 15.172
total augmentation occupancy for first ion, spin component: 1
11.849 -6.148 -0.387 0.892 -0.040 0.173 -0.400 0.012
-6.148 3.385 0.274 -0.615 0.115 -0.116 0.264 -0.032
-0.387 0.274 5.454 0.570 -0.153 -1.739 -0.271 0.065
0.892 -0.615 0.570 4.766 0.498 -0.270 -1.443 -0.226
-0.040 0.115 -0.153 0.498 6.275 0.066 -0.227 -2.048
0.173 -0.116 -1.739 -0.270 0.066 0.580 0.114 -0.029
-0.400 0.264 -0.271 -1.443 -0.227 0.114 0.459 0.099
0.012 -0.032 0.065 -0.226 -2.048 -0.029 0.099 0.699
total augmentation occupancy for first ion, spin component: 2
0.023 -0.018 0.008 -0.014 0.025 -0.002 0.004 -0.013
-0.018 0.011 -0.001 -0.001 -0.029 0.001 -0.001 0.011
0.008 -0.001 -0.005 -0.009 -0.002 -0.001 0.004 -0.000
-0.014 -0.001 -0.009 0.018 0.007 0.004 -0.010 -0.002
0.025 -0.029 -0.002 0.007 0.007 0.000 -0.003 -0.014
-0.002 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.010 -0.003 -0.002 0.004 0.001
-0.013 0.011 -0.000 -0.002 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 956.82972 1853.47687 854.84422 106.36411 -209.17196 -162.24193
Hartree 1609.52030 2387.25273 1586.92521 98.04306 -175.32182 -141.54131
E(xc) -214.85203 -214.14961 -214.36996 -0.10520 0.12800 -0.04638
Local -3138.44096 -4802.61218 -3006.53722 -206.07012 377.51544 304.20445
n-local -86.37679 -89.47915 -91.38959 0.03887 -4.07097 0.51127
augment 14.28692 14.39555 14.53647 -0.15487 1.35605 0.06661
Kinetic 854.94585 846.87915 851.73091 1.65785 9.51219 -0.77227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1428392 -3.2924921 -3.3158245 -0.2262941 -0.0530721 0.1804458
in kB -0.4196155 -0.4395963 -0.4427116 -0.0302136 -0.0070859 0.0240922
external PRESSURE = -0.4339745 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.432E+02 0.306E+01 0.202E+02 0.476E+02 -.329E+01 -.192E+02 -.443E+01 0.182E+00 -.946E+00 0.151E-03 -.764E-04 -.461E-04
-.577E+02 0.370E+02 0.126E+03 0.553E+02 -.392E+02 -.125E+03 0.246E+01 0.225E+01 -.141E+01 0.627E-04 0.800E-05 -.332E-04
-.103E+03 -.160E+03 0.731E+02 0.104E+03 0.161E+03 -.728E+02 -.614E+00 -.792E+00 -.182E+00 0.514E-04 -.763E-04 -.146E-04
0.743E+02 0.199E+03 -.724E+02 -.759E+02 -.205E+03 0.760E+02 0.162E+01 0.563E+01 -.350E+01 0.117E-03 0.176E-04 -.179E-04
0.143E+02 -.229E+01 0.159E+01 -.142E+02 0.242E+01 -.161E+01 -.137E+00 -.191E+00 0.204E-01 -.840E-04 -.442E-04 0.301E-05
0.188E+03 -.124E+03 0.263E+02 -.194E+03 0.126E+03 -.288E+02 0.549E+01 -.246E+01 0.243E+01 0.374E-04 0.995E-05 -.926E-04
-.256E+02 0.352E+02 0.702E+02 0.267E+02 -.386E+02 -.745E+02 -.113E+01 0.335E+01 0.441E+01 0.165E-04 -.410E-05 -.172E-04
-.376E+02 -.413E+02 0.559E+02 0.401E+02 0.438E+02 -.605E+02 -.246E+01 -.243E+01 0.456E+01 0.200E-04 -.104E-04 -.157E-04
-.165E+02 -.631E+02 -.328E+02 0.158E+02 0.664E+02 0.375E+02 0.624E+00 -.333E+01 -.470E+01 0.177E-04 -.214E-04 -.197E-04
-.386E+02 0.724E+02 -.985E+01 0.428E+02 -.761E+02 0.101E+02 -.426E+01 0.369E+01 -.221E+00 0.419E-04 -.211E-04 -.167E-05
0.292E+02 0.168E+02 -.723E+02 -.305E+02 -.154E+02 0.775E+02 0.134E+01 -.139E+01 -.523E+01 0.227E-04 -.127E-05 0.204E-04
0.611E+02 0.539E+02 0.203E+02 -.656E+02 -.564E+02 -.227E+02 0.450E+01 0.251E+01 0.238E+01 0.119E-04 -.174E-04 -.115E-04
-.337E+02 0.315E+02 -.181E+01 0.382E+02 -.351E+02 0.207E+01 -.451E+01 0.365E+01 -.258E+00 -.740E-05 -.281E-04 0.141E-05
0.251E+02 -.959E+01 0.443E+02 -.277E+02 0.107E+02 -.494E+02 0.254E+01 -.111E+01 0.510E+01 -.282E-04 -.566E-05 -.217E-04
0.226E+02 -.192E+02 -.419E+02 -.248E+02 0.214E+02 0.468E+02 0.222E+01 -.222E+01 -.489E+01 -.273E-04 -.134E-05 0.209E-04
0.778E+02 0.221E+02 0.160E+01 -.819E+02 -.259E+02 -.171E+01 0.408E+01 0.379E+01 0.113E+00 0.559E-04 0.122E-04 -.836E-05
0.421E+02 -.662E+02 -.347E+02 -.438E+02 0.706E+02 0.377E+02 0.172E+01 -.439E+01 -.305E+01 0.376E-04 -.326E-04 -.269E-04
0.213E+02 -.425E+02 0.637E+02 -.205E+02 0.443E+02 -.689E+02 -.920E+00 -.173E+01 0.519E+01 0.269E-04 -.198E-04 0.204E-04
0.834E+02 0.113E+03 0.176E+03 -.922E+02 -.108E+03 -.208E+03 0.879E+01 -.483E+01 0.319E+02 0.203E-03 0.362E-04 -.100E-03
-.268E+03 0.772E+02 -.180E+03 0.297E+03 -.840E+02 0.197E+03 -.293E+02 0.675E+01 -.171E+02 0.136E-03 -.425E-04 -.102E-03
0.107E+02 -.131E+03 -.217E+03 0.355E+01 0.140E+03 0.248E+03 -.142E+02 -.878E+01 -.316E+02 0.654E-04 -.646E-04 -.147E-03
-----------------------------------------------------------------------------------------------
0.265E+02 0.186E+01 0.171E+02 0.497E-13 0.568E-13 -.853E-13 -.265E+02 -.185E+01 -.171E+02 0.929E-03 -.383E-03 -.610E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07947 10.10040 10.64365 -0.008392 -0.050922 -0.003098
6.94781 10.82476 9.14328 0.055894 0.068119 0.007720
7.36823 12.10488 9.14277 -0.036645 -0.113881 0.076984
4.78019 7.71144 10.95245 0.048345 0.000499 0.030889
24.50252 10.01578 9.66416 -0.050599 -0.064664 -0.001237
3.96450 11.76134 10.80368 -0.124655 0.022941 0.017095
7.16817 10.18050 8.28428 -0.025065 -0.036092 0.027665
7.83708 12.56904 8.27065 0.005097 -0.003305 -0.066637
7.24866 12.73940 10.02476 -0.008463 0.039675 0.011414
5.61190 6.99067 10.99408 -0.000936 -0.024038 -0.002147
4.51848 8.00093 11.98434 -0.019173 0.025253 -0.007430
3.90809 7.22857 10.49032 -0.009914 -0.013438 -0.019440
25.34784 9.33242 9.71255 0.005763 0.028567 -0.004125
24.02563 10.22317 8.70829 0.023366 0.016934 0.011122
24.08720 10.43126 10.57987 0.019267 0.016765 -0.011236
3.15867 11.00734 10.78284 0.016637 0.022759 -0.002150
3.62897 12.62317 11.40281 0.041576 -0.061036 -0.026834
4.15580 12.10035 9.77039 -0.048556 0.034021 0.004579
5.13770 8.83811 10.15043 0.019745 0.058566 -0.047736
7.40244 9.73869 11.51305 0.037351 0.002609 -0.006795
5.14843 11.23691 11.40234 0.059358 0.030668 0.011399
-----------------------------------------------------------------------------------
total drift: 0.003578 0.007652 0.007897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4991120013 eV
energy without entropy= -112.4953701670 energy(sigma->0) = -112.49786472
d Force = 0.1014817E-02[ 0.338E-04, 0.200E-02] d Energy = 0.1037173E-02-0.224E-04
d Force =-0.1932499E+00[-0.174E+00,-0.212E+00] d Ewald =-0.1932549E+00 0.504E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2061870E-03 (-0.7529848E-01)
number of electron 53.9999943 magnetization 1.8940792
augmentation part 2.4008128 magnetization 0.1988312
free energy = -0.112498902874E+03 energy without entropy= -0.112496801398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3932052E-03 (-0.1600334E-02)
number of electron 53.9999943 magnetization 1.8932944
augmentation part 2.4036552 magnetization 0.2296944
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4931
0.4931
free energy = -0.112499296079E+03 energy without entropy= -0.112492484503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7184340E-03 (-0.9716035E-04)
number of electron 53.9999943 magnetization 1.8936295
augmentation part 2.4013565 magnetization 0.2014959
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
0.8452 0.3910
free energy = -0.112500014513E+03 energy without entropy= -0.112497437345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1156745E-03 (-0.2558370E-04)
number of electron 53.9999943 magnetization 1.8946179
augmentation part 2.4008948 magnetization 0.1974183
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
1.4877 0.5089 0.7061
free energy = -0.112500130188E+03 energy without entropy= -0.112498302891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.5529707E-04 (-0.4225747E-04)
number of electron 53.9999943 magnetization 1.8940214
augmentation part 2.4037763 magnetization 0.2400567
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
2.0415 0.7570 0.4377 0.4377
free energy = -0.112500074891E+03 energy without entropy= -0.112491917097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1211077E-03 (-0.3057044E-04)
number of electron 53.9999943 magnetization 1.8941597
augmentation part 2.4012617 magnetization 0.2057099
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
1.9621 0.9804 0.6956 0.4188 0.4188
free energy = -0.112499953783E+03 energy without entropy= -0.112496811240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2488945E-03 (-0.4698982E-05)
number of electron 53.9999943 magnetization 1.8942033
augmentation part 2.4014444 magnetization 0.2084916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8962
1.9038 0.9845 0.9845 0.6681 0.4183 0.4183
free energy = -0.112500202677E+03 energy without entropy= -0.112496638863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2546925E-04 (-0.7453803E-06)
number of electron 53.9999943 magnetization 1.8942745
augmentation part 2.4015416 magnetization 0.2092105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0081
2.0133 1.3610 1.3610 0.8357 0.6508 0.4176 0.4176
free energy = -0.112500228147E+03 energy without entropy= -0.112496566661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2895514E-04 (-0.2732141E-06)
number of electron 53.9999943 magnetization 1.8943879
augmentation part 2.4015200 magnetization 0.2092597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
2.0872 1.6980 1.6980 1.0352 0.4174 0.4174 0.7374 0.6379
free energy = -0.112500257102E+03 energy without entropy= -0.112496607159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2917723E-04 (-0.2184878E-06)
number of electron 53.9999943 magnetization 1.8944249
augmentation part 2.4015097 magnetization 0.2090462
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0811
2.2503 1.6685 1.6685 0.9782 0.9782 0.4175 0.4175 0.7044 0.6466
free energy = -0.112500286279E+03 energy without entropy= -0.112496671424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 11) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4777461E-05 (-0.1124384E-06)
number of electron 53.9999943 magnetization 1.8944249
augmentation part 2.4015097 magnetization 0.2090462
free energy = -0.112500291056E+03 energy without entropy= -0.112496663987E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6839 2 -59.0629 3 -59.3601 4 -59.5957 5 -59.0194
6 -59.5618 7 -42.3847 8 -42.5112 9 -42.3753 10 -41.7908
11 -41.8964 12 -41.8881 13 -42.4788 14 -42.4755 15 -42.4723
16 -41.8020 17 -41.8567 18 -41.8642 19 -80.3773 20 -79.7575
21 -80.3129
E-fermi : -5.6843 XC(G=0): -0.2689 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3428 1.00000
2 -24.8200 1.00000
3 -23.2026 1.00000
4 -19.2775 1.00000
5 -17.2269 1.00000
6 -16.9218 1.00000
7 -16.6427 1.00000
8 -14.5033 1.00000
9 -12.7993 1.00000
10 -11.8669 1.00000
11 -11.5567 1.00000
12 -10.9271 1.00000
13 -10.8764 1.00000
14 -10.6134 1.00000
15 -10.5465 1.00000
16 -10.5425 1.00000
17 -10.4876 1.00000
18 -10.2204 1.00000
19 -9.2778 1.00000
20 -8.4357 1.00000
21 -7.9651 1.00000
22 -7.6093 1.00000
23 -7.3314 1.00000
24 -6.9679 1.00000
25 -6.7951 1.00000
26 -6.6560 1.00000
27 -6.3552 1.00001
28 -5.8176 0.94758
29 -1.8697 -0.00000
30 -0.5995 -0.00000
31 -0.4671 -0.00000
32 -0.1688 0.00000
33 -0.0785 0.00000
34 0.1309 0.00000
35 0.1680 0.00000
36 0.2315 0.00000
37 0.2844 0.00000
38 0.3072 0.00000
39 0.3102 0.00000
40 0.3713 0.00000
41 0.3986 0.00000
42 0.4475 0.00000
43 0.5028 0.00000
44 0.5326 0.00000
45 0.5708 0.00000
46 0.5873 0.00000
47 0.6167 0.00000
48 0.6457 0.00000
49 0.6609 0.00000
50 0.6903 0.00000
51 0.7359 0.00000
52 0.7555 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3120 1.00000
2 -24.8046 1.00000
3 -22.2031 1.00000
4 -19.1198 1.00000
5 -16.9064 1.00000
6 -16.6375 1.00000
7 -16.2930 1.00000
8 -14.3829 1.00000
9 -12.7524 1.00000
10 -11.8203 1.00000
11 -11.5010 1.00000
12 -10.9049 1.00000
13 -10.8561 1.00000
14 -10.5958 1.00000
15 -10.4810 1.00000
16 -10.3122 1.00000
17 -10.3081 1.00000
18 -10.1290 1.00000
19 -8.9133 1.00000
20 -8.0090 1.00000
21 -7.6899 1.00000
22 -7.3150 1.00000
23 -7.1557 1.00000
24 -6.7026 1.00000
25 -6.6063 1.00000
26 -6.2133 1.00059
27 -5.5507 0.05182
28 -3.2116 -0.00000
29 -1.6204 -0.00000
30 -0.4956 -0.00000
31 -0.3375 0.00000
32 -0.1567 0.00000
33 -0.0747 0.00000
34 0.1044 0.00000
35 0.1522 0.00000
36 0.2131 0.00000
37 0.2710 0.00000
38 0.3038 0.00000
39 0.3288 0.00000
40 0.3411 0.00000
41 0.3843 0.00000
42 0.4365 0.00000
43 0.4650 0.00000
44 0.5103 0.00000
45 0.5338 0.00000
46 0.5504 0.00000
47 0.5629 0.00000
48 0.6130 0.00000
49 0.6478 0.00000
50 0.6606 0.00000
51 0.7192 0.00000
52 0.7285 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.396 0.000 -0.001 -0.013 0.000 -0.002 -0.024
27.396 38.238 0.000 -0.002 -0.017 0.000 -0.003 -0.033
0.000 0.000 4.354 0.000 0.000 8.123 0.001 0.000
-0.001 -0.002 0.000 4.355 0.001 0.001 8.124 0.002
-0.013 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
0.000 0.000 8.123 0.001 0.000 15.164 0.002 0.000
-0.002 -0.003 0.001 8.124 0.002 0.002 15.166 0.005
-0.024 -0.033 0.000 0.002 8.123 0.000 0.005 15.164
pseudopotential strength for first ion, spin component: 2
19.634 27.401 -0.001 0.000 -0.011 -0.001 0.000 -0.021
27.401 38.244 -0.001 0.000 -0.016 -0.001 0.000 -0.030
-0.001 -0.001 4.356 0.001 -0.000 8.126 0.002 -0.000
0.000 0.000 0.001 4.356 0.002 0.002 8.125 0.003
-0.011 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.001 -0.001 8.126 0.002 -0.000 15.168 0.003 -0.000
0.000 0.000 0.002 8.125 0.003 0.003 15.168 0.005
-0.021 -0.030 -0.000 0.003 8.128 -0.000 0.005 15.172
total augmentation occupancy for first ion, spin component: 1
11.837 -6.140 -0.379 0.878 -0.027 0.170 -0.395 0.007
-6.140 3.381 0.269 -0.607 0.108 -0.114 0.261 -0.029
-0.379 0.269 5.433 0.570 -0.143 -1.731 -0.271 0.062
0.878 -0.607 0.570 4.759 0.500 -0.270 -1.440 -0.227
-0.027 0.108 -0.143 0.500 6.287 0.062 -0.228 -2.053
0.170 -0.114 -1.731 -0.270 0.062 0.577 0.113 -0.028
-0.395 0.261 -0.271 -1.440 -0.228 0.113 0.458 0.099
0.007 -0.029 0.062 -0.227 -2.053 -0.028 0.099 0.700
total augmentation occupancy for first ion, spin component: 2
0.024 -0.019 0.008 -0.014 0.025 -0.003 0.004 -0.014
-0.019 0.012 -0.002 -0.001 -0.030 0.001 -0.001 0.011
0.008 -0.002 -0.005 -0.010 -0.002 -0.001 0.004 -0.000
-0.014 -0.001 -0.010 0.019 0.007 0.004 -0.010 -0.002
0.025 -0.030 -0.002 0.007 0.007 0.000 -0.002 -0.014
-0.003 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.004 -0.001 0.004 -0.010 -0.002 -0.002 0.004 0.001
-0.014 0.011 -0.000 -0.002 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 959.79539 1851.51080 853.67921 106.61639 -207.58870 -162.62481
Hartree 1611.77557 2385.42564 1586.35043 98.14870 -174.17929 -141.90486
E(xc) -214.84763 -214.14199 -214.37009 -0.10532 0.12861 -0.04717
Local -3143.68081 -4798.78133 -3004.82044 -206.44151 374.89597 305.00836
n-local -86.32706 -89.53539 -91.33781 0.04443 -4.04276 0.52187
augment 14.28074 14.40548 14.52044 -0.15034 1.34550 0.05728
Kinetic 854.88250 846.98952 851.64175 1.71135 9.35767 -0.82951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1771439 -3.1831344 -3.3923658 -0.1763035 -0.0829899 0.1811612
in kB -0.4241957 -0.4249955 -0.4529310 -0.0235391 -0.0110804 0.0241877
external PRESSURE = -0.4340407 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.430E+02 0.353E+01 0.196E+02 0.474E+02 -.373E+01 -.187E+02 -.449E+01 0.162E+00 -.893E+00 0.238E-03 -.118E-02 -.196E-03
-.581E+02 0.375E+02 0.126E+03 0.557E+02 -.397E+02 -.125E+03 0.242E+01 0.222E+01 -.141E+01 0.445E-03 -.103E-02 -.313E-04
-.103E+03 -.161E+03 0.735E+02 0.103E+03 0.162E+03 -.733E+02 -.588E+00 -.755E+00 -.193E+00 -.111E-03 -.963E-03 -.578E-03
0.741E+02 0.199E+03 -.721E+02 -.756E+02 -.205E+03 0.756E+02 0.160E+01 0.564E+01 -.350E+01 0.674E-04 -.126E-02 0.337E-03
0.143E+02 -.227E+01 0.156E+01 -.143E+02 0.240E+01 -.158E+01 -.141E+00 -.186E+00 0.287E-01 0.379E-04 -.392E-04 -.458E-04
0.189E+03 -.123E+03 0.262E+02 -.194E+03 0.126E+03 -.286E+02 0.553E+01 -.244E+01 0.241E+01 -.555E-04 -.741E-03 0.330E-03
-.258E+02 0.354E+02 0.700E+02 0.269E+02 -.388E+02 -.744E+02 -.114E+01 0.336E+01 0.438E+01 0.535E-04 -.234E-03 0.277E-04
-.374E+02 -.412E+02 0.560E+02 0.399E+02 0.436E+02 -.606E+02 -.243E+01 -.240E+01 0.455E+01 -.324E-04 -.145E-03 -.764E-04
-.165E+02 -.632E+02 -.326E+02 0.159E+02 0.665E+02 0.373E+02 0.608E+00 -.333E+01 -.468E+01 -.251E-04 -.153E-03 -.182E-03
-.387E+02 0.723E+02 -.976E+01 0.430E+02 -.761E+02 0.997E+01 -.428E+01 0.368E+01 -.213E+00 -.215E-04 -.106E-03 -.290E-04
0.293E+02 0.169E+02 -.722E+02 -.307E+02 -.155E+02 0.775E+02 0.136E+01 -.138E+01 -.524E+01 0.610E-04 -.201E-03 -.352E-04
0.610E+02 0.540E+02 0.205E+02 -.654E+02 -.565E+02 -.229E+02 0.449E+01 0.251E+01 0.239E+01 0.166E-03 -.118E-03 0.760E-04
-.336E+02 0.315E+02 -.182E+01 0.382E+02 -.351E+02 0.207E+01 -.451E+01 0.364E+01 -.259E+00 0.734E-04 -.549E-04 0.570E-06
0.251E+02 -.960E+01 0.442E+02 -.277E+02 0.107E+02 -.493E+02 0.254E+01 -.111E+01 0.509E+01 -.228E-04 0.720E-05 -.660E-04
0.225E+02 -.192E+02 -.419E+02 -.247E+02 0.214E+02 0.467E+02 0.221E+01 -.221E+01 -.487E+01 -.182E-04 0.227E-04 0.579E-04
0.778E+02 0.223E+02 0.154E+01 -.818E+02 -.261E+02 -.165E+01 0.407E+01 0.382E+01 0.111E+00 0.132E-04 -.187E-03 0.839E-04
0.423E+02 -.662E+02 -.349E+02 -.440E+02 0.706E+02 0.379E+02 0.173E+01 -.440E+01 -.308E+01 -.532E-04 -.107E-03 0.434E-04
0.214E+02 -.425E+02 0.637E+02 -.205E+02 0.443E+02 -.689E+02 -.916E+00 -.173E+01 0.519E+01 0.216E-04 -.114E-03 -.477E-04
0.840E+02 0.113E+03 0.176E+03 -.929E+02 -.108E+03 -.207E+03 0.896E+01 -.495E+01 0.318E+02 0.596E-04 -.158E-02 -.971E-05
-.268E+03 0.770E+02 -.180E+03 0.297E+03 -.837E+02 0.197E+03 -.293E+02 0.662E+01 -.170E+02 -.147E-03 -.141E-02 -.215E-02
0.103E+02 -.132E+03 -.217E+03 0.398E+01 0.141E+03 0.248E+03 -.142E+02 -.890E+01 -.315E+02 -.268E-03 -.183E-02 0.568E-04
-----------------------------------------------------------------------------------------------
0.265E+02 0.217E+01 0.170E+02 -.142E-13 -.284E-13 0.284E-13 -.265E+02 -.215E+01 -.170E+02 0.483E-03 -.114E-01 -.244E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08104 10.10204 10.64502 -0.044192 -0.040334 0.032462
6.95172 10.82303 9.14549 0.024646 -0.029252 -0.010115
7.36749 12.10236 9.14163 0.028265 0.028137 0.059633
4.77903 7.71281 10.95105 0.039008 0.023278 -0.010537
24.50238 10.01544 9.66372 -0.059122 -0.055277 0.015344
3.96212 11.76081 10.80592 -0.059202 0.002368 -0.006910
7.17322 10.17495 8.28916 -0.028444 -0.023306 0.033972
7.83462 12.56523 8.26584 -0.014994 -0.018593 -0.023173
7.25002 12.74047 10.02306 -0.011839 0.011014 -0.026433
5.61211 6.99475 10.99131 0.015741 -0.039314 0.003177
4.51465 7.99941 11.98217 -0.020191 0.033581 0.015449
3.90878 7.22881 10.48648 -0.007528 -0.010811 -0.021078
25.34814 9.33214 9.71228 -0.002905 0.034996 -0.005350
24.02537 10.22323 8.70757 0.029377 0.013618 0.021754
24.08680 10.43147 10.58015 0.031283 0.004296 -0.037591
3.16020 11.00411 10.78544 -0.006561 0.006674 -0.003088
3.62658 12.61998 11.40624 0.021427 -0.027146 -0.010074
4.15253 12.10072 9.77237 -0.056949 0.033887 0.015189
5.13491 8.84276 10.15115 0.029967 0.041847 -0.026737
7.40675 9.74470 11.51183 0.021234 -0.006149 -0.012160
5.14933 11.23993 11.40309 0.070979 0.016486 -0.003733
-----------------------------------------------------------------------------------
total drift: -0.000754 0.008810 0.011012
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5002910565 eV
energy without entropy= -112.4966639872 energy(sigma->0) = -112.49908203
d Force = 0.1213149E-02[ 0.738E-03, 0.169E-02] d Energy = 0.1179055E-02 0.341E-04
d Force = 0.1653956E+00[ 0.176E+00, 0.155E+00] d Ewald = 0.1653926E+00 0.299E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001179 1 .order -0.001213 -0.001688 -0.000738
(g-gl).g = 0.552E-02 g.g = 0.452E-02 gl.gl = 0.638E-02
g(Force) = 0.452E-02 g(Stress)= 0.000E+00 ortho = 0.736E-04
gamma = 0.86620
trial = 0.36853
opt step = 0.65491 (harmonic = 0.65491) maximal distance =0.01067190
next E = -112.500612 (d E = -0.00150)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5728211E-03 (-0.4547985E-01)
number of electron 53.9999943 magnetization 1.8951990
augmentation part 2.4006561 magnetization 0.2003890
free energy = -0.112499713458E+03 energy without entropy= -0.112497411955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2386196E-03 (-0.9651163E-03)
number of electron 53.9999943 magnetization 1.8946102
augmentation part 2.4028447 magnetization 0.2245443
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4930
0.4930
free energy = -0.112499952078E+03 energy without entropy= -0.112493960828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4179650E-03 (-0.5886773E-04)
number of electron 53.9999943 magnetization 1.8948937
augmentation part 2.4010877 magnetization 0.2030842
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
0.8491 0.3966
free energy = -0.112500370042E+03 energy without entropy= -0.112497605997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7379674E-04 (-0.1526438E-04)
number of electron 53.9999943 magnetization 1.8957078
augmentation part 2.4007129 magnetization 0.1996648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
1.4818 0.5186 0.7040
free energy = -0.112500443839E+03 energy without entropy= -0.112498311740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.3824044E-04 (-0.2513174E-04)
number of electron 53.9999943 magnetization 1.8952751
augmentation part 2.4029316 magnetization 0.2324168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9193
2.0414 0.7577 0.4391 0.4391
free energy = -0.112500405599E+03 energy without entropy= -0.112493389818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7006714E-04 (-0.1822865E-04)
number of electron 53.9999943 magnetization 1.8953953
augmentation part 2.4010256 magnetization 0.2064681
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8970
1.9667 0.9783 0.6958 0.4220 0.4220
free energy = -0.112500335532E+03 energy without entropy= -0.112497135072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1558539E-03 (-0.2724403E-05)
number of electron 53.9999943 magnetization 1.8954441
augmentation part 2.4011497 magnetization 0.2084327
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9007
1.9051 0.9944 0.9944 0.6677 0.4212 0.4212
free energy = -0.112500491386E+03 energy without entropy= -0.112496997395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2053948E-04 (-0.4282671E-06)
number of electron 53.9999943 magnetization 1.8955269
augmentation part 2.4012209 magnetization 0.2089627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0155
2.0297 1.3746 1.3746 0.4204 0.4204 0.8373 0.6516
free energy = -0.112500511925E+03 energy without entropy= -0.112496950198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2608917E-04 (-0.1590771E-06)
number of electron 53.9999943 magnetization 1.8956512
augmentation part 2.4012040 magnetization 0.2090062
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0894
2.1098 1.6764 1.6764 1.0342 0.4202 0.4202 0.7392 0.6389
free energy = -0.112500538014E+03 energy without entropy= -0.112496989738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2608713E-04 (-0.1249657E-06)
number of electron 53.9999943 magnetization 1.8956920
augmentation part 2.4011975 magnetization 0.2088709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
2.2633 1.6467 1.6467 0.9799 0.9799 0.4203 0.4203 0.7071 0.6485
free energy = -0.112500564101E+03 energy without entropy= -0.112497040488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 11) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4467045E-05 (-0.5850484E-07)
number of electron 53.9999943 magnetization 1.8956920
augmentation part 2.4011975 magnetization 0.2088709
free energy = -0.112500568568E+03 energy without entropy= -0.112497037529E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6859 2 -59.0665 3 -59.3640 4 -59.5979 5 -59.0143
6 -59.5589 7 -42.3883 8 -42.5029 9 -42.3710 10 -41.8007
11 -41.9059 12 -41.8912 13 -42.4722 14 -42.4685 15 -42.4615
16 -41.8083 17 -41.8662 18 -41.8616 19 -80.3778 20 -79.7569
21 -80.3068
E-fermi : -5.6785 XC(G=0): -0.2689 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3358 1.00000
2 -24.8115 1.00000
3 -23.2021 1.00000
4 -19.2891 1.00000
5 -17.2185 1.00000
6 -16.9255 1.00000
7 -16.6447 1.00000
8 -14.5014 1.00000
9 -12.7977 1.00000
10 -11.8660 1.00000
11 -11.5544 1.00000
12 -10.9293 1.00000
13 -10.8774 1.00000
14 -10.6130 1.00000
15 -10.5405 1.00000
16 -10.5337 1.00000
17 -10.4904 1.00000
18 -10.2294 1.00000
19 -9.2774 1.00000
20 -8.4329 1.00000
21 -7.9697 1.00000
22 -7.6136 1.00000
23 -7.3329 1.00000
24 -6.9653 1.00000
25 -6.7966 1.00000
26 -6.6516 1.00000
27 -6.3563 1.00001
28 -5.8121 0.94824
29 -1.8643 -0.00000
30 -0.5981 -0.00000
31 -0.4687 -0.00000
32 -0.1716 0.00000
33 -0.0804 0.00000
34 0.1311 0.00000
35 0.1685 0.00000
36 0.2318 0.00000
37 0.2869 0.00000
38 0.3081 0.00000
39 0.3135 0.00000
40 0.3736 0.00000
41 0.3987 0.00000
42 0.4496 0.00000
43 0.5028 0.00000
44 0.5314 0.00000
45 0.5731 0.00000
46 0.5902 0.00000
47 0.6187 0.00000
48 0.6489 0.00000
49 0.6639 0.00000
50 0.6936 0.00000
51 0.7385 0.00000
52 0.7592 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3052 1.00000
2 -24.7964 1.00000
3 -22.2046 1.00000
4 -19.1303 1.00000
5 -16.9102 1.00000
6 -16.6394 1.00000
7 -16.2842 1.00000
8 -14.3796 1.00000
9 -12.7504 1.00000
10 -11.8182 1.00000
11 -11.4987 1.00000
12 -10.9069 1.00000
13 -10.8572 1.00000
14 -10.5951 1.00000
15 -10.4837 1.00000
16 -10.3062 1.00000
17 -10.2994 1.00000
18 -10.1378 1.00000
19 -8.9117 1.00000
20 -8.0091 1.00000
21 -7.6918 1.00000
22 -7.3238 1.00000
23 -7.1582 1.00000
24 -6.7009 1.00000
25 -6.6054 1.00000
26 -6.2168 1.00047
27 -5.5446 0.05128
28 -3.2053 -0.00000
29 -1.6139 -0.00000
30 -0.4967 -0.00000
31 -0.3343 0.00000
32 -0.1593 0.00000
33 -0.0760 0.00000
34 0.1015 0.00000
35 0.1513 0.00000
36 0.2107 0.00000
37 0.2686 0.00000
38 0.3076 0.00000
39 0.3267 0.00000
40 0.3408 0.00000
41 0.3829 0.00000
42 0.4349 0.00000
43 0.4634 0.00000
44 0.5087 0.00000
45 0.5320 0.00000
46 0.5487 0.00000
47 0.5602 0.00000
48 0.6107 0.00000
49 0.6452 0.00000
50 0.6562 0.00000
51 0.7180 0.00000
52 0.7271 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.396 -0.000 -0.001 -0.013 -0.000 -0.002 -0.024
27.396 38.238 -0.000 -0.002 -0.017 -0.000 -0.003 -0.033
-0.000 -0.000 4.354 0.000 0.000 8.123 0.001 0.000
-0.001 -0.002 0.000 4.355 0.001 0.001 8.124 0.002
-0.013 -0.017 0.000 0.001 4.354 0.000 0.002 8.123
-0.000 -0.000 8.123 0.001 0.000 15.164 0.001 0.000
-0.002 -0.003 0.001 8.124 0.002 0.001 15.166 0.005
-0.024 -0.033 0.000 0.002 8.123 0.000 0.005 15.164
pseudopotential strength for first ion, spin component: 2
19.634 27.401 -0.001 0.000 -0.011 -0.001 0.000 -0.021
27.401 38.244 -0.001 0.000 -0.016 -0.002 0.000 -0.030
-0.001 -0.001 4.356 0.001 -0.000 8.126 0.002 -0.000
0.000 0.000 0.001 4.356 0.002 0.002 8.125 0.003
-0.011 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.001 -0.002 8.126 0.002 -0.000 15.168 0.003 -0.000
0.000 0.000 0.002 8.125 0.003 0.003 15.168 0.005
-0.021 -0.030 -0.000 0.003 8.128 -0.000 0.005 15.172
total augmentation occupancy for first ion, spin component: 1
11.827 -6.135 -0.373 0.867 -0.017 0.167 -0.391 0.003
-6.135 3.377 0.265 -0.600 0.102 -0.112 0.258 -0.026
-0.373 0.265 5.416 0.570 -0.136 -1.725 -0.271 0.059
0.867 -0.600 0.570 4.753 0.502 -0.270 -1.438 -0.228
-0.017 0.102 -0.136 0.502 6.297 0.059 -0.229 -2.057
0.167 -0.112 -1.725 -0.270 0.059 0.574 0.113 -0.027
-0.391 0.258 -0.271 -1.438 -0.229 0.113 0.457 0.100
0.003 -0.026 0.059 -0.228 -2.057 -0.027 0.100 0.702
total augmentation occupancy for first ion, spin component: 2
0.025 -0.020 0.008 -0.015 0.026 -0.003 0.005 -0.014
-0.020 0.012 -0.002 -0.000 -0.030 0.001 -0.001 0.011
0.008 -0.002 -0.005 -0.010 -0.002 -0.001 0.004 -0.000
-0.015 -0.000 -0.010 0.020 0.007 0.004 -0.010 -0.002
0.026 -0.030 -0.002 0.007 0.008 0.000 -0.002 -0.014
-0.003 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.002 -0.002 0.004 0.001
-0.014 0.011 -0.000 -0.002 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 962.09200 1849.97376 852.77667 106.80619 -206.35820 -162.92488
Hartree 1613.52114 2384.00011 1585.90817 98.22747 -173.28883 -142.18709
E(xc) -214.84389 -214.13571 -214.36983 -0.10543 0.12902 -0.04781
Local -3147.73701 -4795.78681 -3003.49689 -206.71887 372.85711 305.63599
n-local -86.29373 -89.57698 -91.30265 0.04849 -4.01970 0.53254
augment 14.27568 14.41286 14.50818 -0.14699 1.33715 0.04994
Kinetic 854.82943 847.07092 851.57424 1.75138 9.23690 -0.87475
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2122358 -3.0977084 -3.4579742 -0.1377556 -0.1065512 0.1839535
in kB -0.4288810 -0.4135898 -0.4616907 -0.0183924 -0.0142262 0.0245605
external PRESSURE = -0.4347205 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.428E+02 0.390E+01 0.191E+02 0.473E+02 -.407E+01 -.182E+02 -.454E+01 0.144E+00 -.853E+00 0.396E-04 -.114E-02 -.216E-03
-.584E+02 0.379E+02 0.126E+03 0.560E+02 -.402E+02 -.125E+03 0.239E+01 0.219E+01 -.140E+01 0.239E-03 -.989E-03 -.138E-03
-.103E+03 -.161E+03 0.739E+02 0.103E+03 0.162E+03 -.736E+02 -.566E+00 -.725E+00 -.204E+00 -.136E-03 -.794E-03 -.557E-03
0.739E+02 0.199E+03 -.718E+02 -.754E+02 -.205E+03 0.753E+02 0.159E+01 0.565E+01 -.351E+01 0.597E-04 -.117E-02 0.248E-03
0.144E+02 -.226E+01 0.155E+01 -.143E+02 0.239E+01 -.155E+01 -.143E+00 -.181E+00 0.351E-01 0.521E-04 -.220E-04 -.359E-04
0.189E+03 -.123E+03 0.261E+02 -.194E+03 0.125E+03 -.285E+02 0.556E+01 -.243E+01 0.239E+01 -.960E-04 -.706E-03 0.243E-03
-.259E+02 0.356E+02 0.699E+02 0.270E+02 -.390E+02 -.742E+02 -.114E+01 0.338E+01 0.437E+01 0.299E-04 -.244E-03 -.949E-05
-.373E+02 -.411E+02 0.561E+02 0.397E+02 0.435E+02 -.606E+02 -.242E+01 -.239E+01 0.454E+01 -.316E-04 -.125E-03 -.931E-04
-.166E+02 -.632E+02 -.325E+02 0.160E+02 0.665E+02 0.371E+02 0.595E+00 -.334E+01 -.466E+01 -.349E-04 -.126E-03 -.163E-03
-.388E+02 0.723E+02 -.969E+01 0.431E+02 -.760E+02 0.990E+01 -.429E+01 0.368E+01 -.207E+00 -.226E-04 -.115E-03 -.330E-04
0.294E+02 0.170E+02 -.722E+02 -.308E+02 -.156E+02 0.775E+02 0.137E+01 -.138E+01 -.525E+01 0.415E-04 -.203E-03 -.329E-04
0.608E+02 0.540E+02 0.206E+02 -.653E+02 -.565E+02 -.230E+02 0.448E+01 0.252E+01 0.240E+01 0.145E-03 -.122E-03 0.603E-04
-.336E+02 0.315E+02 -.182E+01 0.381E+02 -.351E+02 0.208E+01 -.450E+01 0.364E+01 -.259E+00 0.464E-04 -.265E-04 0.593E-07
0.251E+02 -.961E+01 0.442E+02 -.276E+02 0.107E+02 -.493E+02 0.254E+01 -.111E+01 0.509E+01 -.314E-05 0.266E-05 -.310E-04
0.225E+02 -.192E+02 -.418E+02 -.247E+02 0.214E+02 0.467E+02 0.221E+01 -.221E+01 -.487E+01 0.477E-06 0.995E-05 0.239E-04
0.777E+02 0.225E+02 0.149E+01 -.818E+02 -.263E+02 -.160E+01 0.407E+01 0.385E+01 0.111E+00 0.147E-05 -.190E-03 0.697E-04
0.423E+02 -.662E+02 -.350E+02 -.441E+02 0.706E+02 0.381E+02 0.173E+01 -.441E+01 -.310E+01 -.632E-04 -.998E-04 0.396E-04
0.214E+02 -.425E+02 0.637E+02 -.206E+02 0.443E+02 -.689E+02 -.913E+00 -.173E+01 0.518E+01 0.598E-05 -.113E-03 -.479E-04
0.844E+02 0.112E+03 0.175E+03 -.934E+02 -.107E+03 -.207E+03 0.910E+01 -.505E+01 0.317E+02 0.505E-04 -.162E-02 -.526E-04
-.268E+03 0.769E+02 -.180E+03 0.298E+03 -.834E+02 0.197E+03 -.294E+02 0.651E+01 -.170E+02 -.408E-03 -.162E-02 -.157E-02
0.999E+01 -.132E+03 -.216E+03 0.431E+01 0.141E+03 0.248E+03 -.142E+02 -.900E+01 -.315E+02 -.331E-03 -.171E-02 -.841E-05
-----------------------------------------------------------------------------------------------
0.265E+02 0.240E+01 0.169E+02 -.639E-13 0.284E-13 -.199E-12 -.265E+02 -.238E+01 -.169E+02 -.416E-03 -.111E-01 -.230E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08226 10.10332 10.64609 -0.074138 -0.034495 0.058429
6.95475 10.82168 9.14721 0.001311 -0.104576 -0.022608
7.36691 12.10040 9.14074 0.079342 0.139667 0.044101
4.77813 7.71387 10.94997 0.034142 0.041060 -0.043155
24.50228 10.01518 9.66337 -0.065762 -0.047807 0.028235
3.96027 11.76040 10.80767 -0.008565 -0.014289 -0.024617
7.17715 10.17063 8.29295 -0.031335 -0.012740 0.039188
7.83271 12.56226 8.26210 -0.030536 -0.030116 0.010640
7.25108 12.74130 10.02174 -0.014606 -0.011208 -0.055799
5.61227 6.99792 10.98916 0.028524 -0.050749 0.007449
4.51167 7.99823 11.98047 -0.020992 0.040095 0.033041
3.90932 7.22899 10.48350 -0.005494 -0.008353 -0.022164
25.34837 9.33192 9.71207 -0.009680 0.040198 -0.006207
24.02517 10.22327 8.70702 0.033976 0.011225 0.030117
24.08648 10.43164 10.58037 0.040514 -0.005122 -0.057860
3.16139 11.00159 10.78746 -0.024304 -0.005454 -0.003812
3.62473 12.61750 11.40890 0.005659 -0.000452 0.003313
4.14999 12.10100 9.77392 -0.063639 0.033925 0.023687
5.13275 8.84637 10.15172 0.037795 0.027865 -0.009869
7.41011 9.74936 11.51089 0.008005 -0.014268 -0.016334
5.15003 11.24227 11.40368 0.079783 0.005596 -0.015776
-----------------------------------------------------------------------------------
total drift: -0.002968 0.004996 0.011281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5005685683 eV
energy without entropy= -112.4970375289 energy(sigma->0) = -112.49939156
d Force = 0.2783987E-03[-0.169E-04, 0.574E-03] d Energy = 0.2775119E-03 0.887E-06
d Force = 0.1429541E+00[ 0.149E+00, 0.137E+00] d Ewald = 0.1429527E+00 0.136E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2446762E-03 (-0.8663902E-01)
number of electron 53.9999944 magnetization 1.8981552
augmentation part 2.3988662 magnetization 0.1788817
free energy = -0.112500319425E+03 energy without entropy= -0.112501598861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.5146791E-03 (-0.2093122E-02)
number of electron 53.9999944 magnetization 1.8968313
augmentation part 2.4055258 magnetization 0.2607623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3216
0.3216
free energy = -0.112499804746E+03 energy without entropy= -0.112488918132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9878762E-03 (-0.2113558E-03)
number of electron 53.9999944 magnetization 1.8967278
augmentation part 2.4018116 magnetization 0.2145915
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6061
0.8288 0.3834
free energy = -0.112500792622E+03 energy without entropy= -0.112496353216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5437293E-03 (-0.7508740E-04)
number of electron 53.9999944 magnetization 1.8978844
augmentation part 2.3989508 magnetization 0.1842838
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
1.0677 0.5529 0.5529
free energy = -0.112501336351E+03 energy without entropy= -0.112501703514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8181726E-04 (-0.6342287E-04)
number of electron 53.9999944 magnetization 1.8975029
augmentation part 2.4024992 magnetization 0.2335215
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
1.9616 0.7812 0.4338 0.4338
free energy = -0.112501254534E+03 energy without entropy= -0.112494197328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7670665E-04 (-0.3131453E-04)
number of electron 53.9999944 magnetization 1.8977783
augmentation part 2.4003116 magnetization 0.2028002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8801
1.9038 0.9322 0.7143 0.4251 0.4251
free energy = -0.112501331241E+03 energy without entropy= -0.112498810162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2525393E-03 (-0.5925644E-05)
number of electron 53.9999944 magnetization 1.8978756
augmentation part 2.4005791 magnetization 0.2073709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
1.7556 1.0641 1.0641 0.4242 0.4242 0.6634
free energy = -0.112501583780E+03 energy without entropy= -0.112498386062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3993197E-04 (-0.8631239E-06)
number of electron 53.9999944 magnetization 1.8980397
augmentation part 2.4005964 magnetization 0.2075982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0227
1.8824 1.4350 1.4350 0.9009 0.4244 0.4244 0.6565
free energy = -0.112501623712E+03 energy without entropy= -0.112498416643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4263076E-04 (-0.4956236E-06)
number of electron 53.9999944 magnetization 1.8983006
augmentation part 2.4005231 magnetization 0.2066765
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
2.1590 1.6746 1.6746 0.4242 0.4242 0.8580 0.8049 0.6437
free energy = -0.112501666343E+03 energy without entropy= -0.112498637010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6257557E-04 (-0.2531292E-06)
number of electron 53.9999944 magnetization 1.8983801
augmentation part 2.4006143 magnetization 0.2079503
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
2.2921 1.6681 1.6681 0.9225 0.9225 0.4241 0.4241 0.7039 0.6405
free energy = -0.112501728918E+03 energy without entropy= -0.112498518039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1719091E-04 (-0.1434737E-06)
number of electron 53.9999944 magnetization 1.8984537
augmentation part 2.4006164 magnetization 0.2080874
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
2.3272 1.6333 1.6333 0.9791 0.9791 0.4241 0.4241 0.9118 0.7223 0.6241
free energy = -0.112501746109E+03 energy without entropy= -0.112498525041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1144857E-04 (-0.3073389E-07)
number of electron 53.9999944 magnetization 1.8986003
augmentation part 2.4006099 magnetization 0.2081647
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0934
2.3954 1.6818 1.6818 0.4241 0.4241 1.2305 0.9632 0.9632 0.9723 0.6453
0.6453
free energy = -0.112501757558E+03 energy without entropy= -0.112498546790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2197125E-04 (-0.2654630E-07)
number of electron 53.9999944 magnetization 1.8987364
augmentation part 2.4006090 magnetization 0.2083094
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
2.5310 1.6979 1.6979 1.4575 1.2970 0.9868 0.9868 0.4241 0.4241 0.7563
0.6497 0.6296
free energy = -0.112501779529E+03 energy without entropy= -0.112498567036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1858415E-04 (-0.1654658E-07)
number of electron 53.9999944 magnetization 1.8989008
augmentation part 2.4006100 magnetization 0.2085782
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
2.5562 1.7024 1.7024 1.8795 0.4241 0.4241 1.0870 1.0870 0.9054 0.9054
0.7545 0.6482 0.6174
free energy = -0.112501798113E+03 energy without entropy= -0.112498569777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1856029E-04 (-0.1835707E-07)
number of electron 53.9999944 magnetization 1.8990945
augmentation part 2.4006024 magnetization 0.2087036
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
2.9833 2.4346 1.6717 1.6717 1.2939 1.2939 0.4241 0.4241 0.9417 0.9417
0.8880 0.7110 0.6501 0.6190
free energy = -0.112501816674E+03 energy without entropy= -0.112498598262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1727168E-04 (-0.2110805E-07)
number of electron 53.9999944 magnetization 1.8992237
augmentation part 2.4006062 magnetization 0.2088798
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
3.9877 2.4711 1.6658 1.6658 1.2499 1.2499 0.4241 0.4241 0.9352 0.9352
1.0965 0.8217 0.6756 0.6529 0.6163
free energy = -0.112501833945E+03 energy without entropy= -0.112498607957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9193409E-05 (-0.1144119E-07)
number of electron 53.9999944 magnetization 1.8992237
augmentation part 2.4006062 magnetization 0.2088798
free energy = -0.112501843139E+03 energy without entropy= -0.112498614122E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6859 2 -59.0764 3 -59.3735 4 -59.6091 5 -58.9968
6 -59.5622 7 -42.4099 8 -42.5075 9 -42.3940 10 -41.8087
11 -41.9097 12 -41.8913 13 -42.4578 14 -42.4569 15 -42.4549
16 -41.8250 17 -41.8815 18 -41.8714 19 -80.3880 20 -79.7514
21 -80.3058
E-fermi : -5.6642 XC(G=0): -0.2702 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3360 1.00000
2 -24.8078 1.00000
3 -23.1953 1.00000
4 -19.2851 1.00000
5 -17.2070 1.00000
6 -16.9333 1.00000
7 -16.6553 1.00000
8 -14.5150 1.00000
9 -12.8002 1.00000
10 -11.8678 1.00000
11 -11.5571 1.00000
12 -10.9314 1.00000
13 -10.8815 1.00000
14 -10.6149 1.00000
15 -10.5270 1.00000
16 -10.5250 1.00000
17 -10.4950 1.00000
18 -10.2385 1.00000
19 -9.2871 1.00000
20 -8.4270 1.00000
21 -7.9736 1.00000
22 -7.6234 1.00000
23 -7.3376 1.00000
24 -6.9563 1.00000
25 -6.7999 1.00000
26 -6.6521 1.00000
27 -6.3649 1.00000
28 -5.7986 0.94987
29 -1.8794 -0.00000
30 -0.5991 -0.00000
31 -0.4752 -0.00000
32 -0.1806 0.00000
33 -0.0902 0.00000
34 0.1241 0.00000
35 0.1624 0.00000
36 0.2279 0.00000
37 0.2871 0.00000
38 0.3027 0.00000
39 0.3133 0.00000
40 0.3781 0.00000
41 0.3933 0.00000
42 0.4448 0.00000
43 0.4941 0.00000
44 0.5243 0.00000
45 0.5749 0.00000
46 0.5868 0.00000
47 0.6164 0.00000
48 0.6496 0.00000
49 0.6642 0.00000
50 0.6926 0.00000
51 0.7431 0.00000
52 0.7610 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3063 1.00000
2 -24.7933 1.00000
3 -22.2007 1.00000
4 -19.1233 1.00000
5 -16.9181 1.00000
6 -16.6501 1.00000
7 -16.2717 1.00000
8 -14.3910 1.00000
9 -12.7528 1.00000
10 -11.8189 1.00000
11 -11.5010 1.00000
12 -10.9093 1.00000
13 -10.8617 1.00000
14 -10.5973 1.00000
15 -10.4883 1.00000
16 -10.2923 1.00000
17 -10.2903 1.00000
18 -10.1475 1.00000
19 -8.9181 1.00000
20 -8.0142 1.00000
21 -7.6986 1.00000
22 -7.3241 1.00000
23 -7.1645 1.00000
24 -6.7052 1.00000
25 -6.6121 1.00000
26 -6.2236 1.00028
27 -5.5295 0.04984
28 -3.1906 -0.00000
29 -1.6237 -0.00000
30 -0.5002 -0.00000
31 -0.3309 0.00000
32 -0.1628 0.00000
33 -0.0764 0.00000
34 0.1004 0.00000
35 0.1513 0.00000
36 0.2084 0.00000
37 0.2658 0.00000
38 0.3172 0.00000
39 0.3242 0.00000
40 0.3461 0.00000
41 0.3839 0.00000
42 0.4393 0.00000
43 0.4672 0.00000
44 0.5114 0.00000
45 0.5346 0.00000
46 0.5490 0.00000
47 0.5537 0.00000
48 0.6131 0.00000
49 0.6449 0.00000
50 0.6479 0.00000
51 0.7171 0.00000
52 0.7298 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.397 -0.000 -0.001 -0.013 -0.000 -0.002 -0.024
27.397 38.238 -0.000 -0.002 -0.018 -0.001 -0.003 -0.033
-0.000 -0.000 4.354 0.000 0.000 8.123 0.001 0.000
-0.001 -0.002 0.000 4.355 0.001 0.001 8.125 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.000 -0.001 8.123 0.001 0.000 15.164 0.001 0.000
-0.002 -0.003 0.001 8.125 0.002 0.001 15.167 0.004
-0.024 -0.033 0.000 0.002 8.124 0.000 0.004 15.165
pseudopotential strength for first ion, spin component: 2
19.635 27.401 -0.001 0.000 -0.011 -0.001 0.000 -0.021
27.401 38.244 -0.001 0.000 -0.016 -0.002 0.001 -0.030
-0.001 -0.001 4.356 0.001 -0.000 8.126 0.002 -0.000
0.000 0.000 0.001 4.356 0.002 0.002 8.126 0.003
-0.011 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.001 -0.002 8.126 0.002 -0.000 15.169 0.003 -0.000
0.000 0.001 0.002 8.126 0.003 0.003 15.168 0.005
-0.021 -0.030 -0.000 0.003 8.128 -0.000 0.005 15.172
total augmentation occupancy for first ion, spin component: 1
11.843 -6.144 -0.365 0.850 -0.027 0.163 -0.384 0.007
-6.144 3.383 0.259 -0.589 0.108 -0.110 0.254 -0.029
-0.365 0.259 5.419 0.588 -0.126 -1.726 -0.277 0.055
0.850 -0.589 0.588 4.746 0.503 -0.276 -1.436 -0.228
-0.027 0.108 -0.126 0.503 6.319 0.056 -0.229 -2.065
0.163 -0.110 -1.726 -0.276 0.056 0.575 0.116 -0.025
-0.384 0.254 -0.277 -1.436 -0.229 0.116 0.456 0.100
0.007 -0.029 0.055 -0.228 -2.065 -0.025 0.100 0.705
total augmentation occupancy for first ion, spin component: 2
0.026 -0.020 0.009 -0.016 0.026 -0.003 0.005 -0.014
-0.020 0.012 -0.002 -0.000 -0.030 0.001 -0.001 0.012
0.009 -0.002 -0.004 -0.010 -0.002 -0.001 0.004 -0.000
-0.016 -0.000 -0.010 0.021 0.007 0.004 -0.010 -0.002
0.026 -0.030 -0.002 0.007 0.008 0.000 -0.002 -0.014
-0.003 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.002 -0.002 0.004 0.001
-0.014 0.012 -0.000 -0.002 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 965.03946 1847.90063 851.59124 106.93984 -203.74613 -163.30068
Hartree 1615.92441 2382.13755 1584.98470 98.41117 -171.80601 -142.40672
E(xc) -214.83747 -214.12711 -214.36754 -0.10502 0.12794 -0.04883
Local -3153.14719 -4791.98460 -3001.22503 -207.15672 368.97727 306.26867
n-local -86.22997 -89.60490 -91.27109 0.03792 -3.94904 0.56474
augment 14.27519 14.42811 14.49117 -0.13882 1.32003 0.03818
Kinetic 854.73808 847.14363 851.44691 1.86020 9.02723 -1.01361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2933289 -3.1625359 -3.4054867 -0.1514313 -0.0487185 0.1017592
in kB -0.4397081 -0.4222453 -0.4546828 -0.0202183 -0.0065046 0.0135864
external PRESSURE = -0.4388787 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.428E+02 0.437E+01 0.183E+02 0.472E+02 -.452E+01 -.174E+02 -.451E+01 0.138E+00 -.802E+00 -.102E-03 0.307E-04 -.443E-04
-.591E+02 0.378E+02 0.126E+03 0.567E+02 -.400E+02 -.125E+03 0.238E+01 0.224E+01 -.138E+01 -.111E-03 0.438E-04 -.102E-03
-.102E+03 -.161E+03 0.741E+02 0.103E+03 0.162E+03 -.739E+02 -.575E+00 -.800E+00 -.254E+00 -.131E-03 -.646E-04 -.595E-04
0.737E+02 0.199E+03 -.714E+02 -.752E+02 -.205E+03 0.749E+02 0.157E+01 0.566E+01 -.350E+01 -.125E-03 -.239E-03 0.853E-04
0.145E+02 -.202E+01 0.153E+01 -.144E+02 0.214E+01 -.155E+01 -.122E+00 -.174E+00 0.250E-01 0.490E-04 0.360E-04 -.552E-05
0.189E+03 -.122E+03 0.258E+02 -.194E+03 0.125E+03 -.282E+02 0.560E+01 -.241E+01 0.237E+01 -.773E-04 -.337E-05 -.317E-04
-.260E+02 0.359E+02 0.698E+02 0.272E+02 -.393E+02 -.742E+02 -.115E+01 0.341E+01 0.437E+01 -.279E-04 -.813E-05 -.239E-04
-.371E+02 -.409E+02 0.564E+02 0.395E+02 0.433E+02 -.609E+02 -.239E+01 -.236E+01 0.457E+01 -.299E-04 -.129E-04 -.117E-04
-.165E+02 -.633E+02 -.324E+02 0.159E+02 0.667E+02 0.370E+02 0.595E+00 -.336E+01 -.467E+01 -.331E-04 -.154E-04 -.263E-04
-.389E+02 0.722E+02 -.962E+01 0.432E+02 -.759E+02 0.983E+01 -.429E+01 0.367E+01 -.203E+00 -.765E-06 -.711E-04 0.648E-05
0.295E+02 0.171E+02 -.721E+02 -.309E+02 -.157E+02 0.773E+02 0.139E+01 -.136E+01 -.524E+01 -.375E-04 -.344E-04 0.436E-04
0.607E+02 0.541E+02 0.207E+02 -.651E+02 -.566E+02 -.232E+02 0.446E+01 0.252E+01 0.240E+01 -.435E-04 -.529E-04 -.832E-05
-.337E+02 0.314E+02 -.180E+01 0.382E+02 -.350E+02 0.206E+01 -.451E+01 0.363E+01 -.257E+00 -.172E-04 0.372E-04 -.175E-05
0.251E+02 -.967E+01 0.443E+02 -.276E+02 0.108E+02 -.493E+02 0.253E+01 -.112E+01 0.509E+01 0.286E-04 -.253E-06 0.380E-04
0.225E+02 -.192E+02 -.419E+02 -.247E+02 0.215E+02 0.467E+02 0.220E+01 -.222E+01 -.487E+01 0.281E-04 -.844E-05 -.391E-04
0.776E+02 0.227E+02 0.140E+01 -.817E+02 -.266E+02 -.151E+01 0.406E+01 0.387E+01 0.108E+00 -.233E-04 -.362E-05 -.325E-05
0.424E+02 -.661E+02 -.352E+02 -.442E+02 0.705E+02 0.383E+02 0.174E+01 -.442E+01 -.312E+01 -.233E-04 -.612E-05 -.450E-05
0.215E+02 -.426E+02 0.637E+02 -.207E+02 0.444E+02 -.688E+02 -.906E+00 -.174E+01 0.519E+01 -.230E-04 -.598E-05 -.210E-05
0.850E+02 0.112E+03 0.175E+03 -.943E+02 -.107E+03 -.206E+03 0.924E+01 -.517E+01 0.317E+02 -.116E-03 -.137E-03 -.124E-03
-.268E+03 0.767E+02 -.180E+03 0.298E+03 -.831E+02 0.197E+03 -.295E+02 0.636E+01 -.169E+02 -.143E-03 -.113E-03 -.109E-03
0.974E+01 -.133E+03 -.216E+03 0.455E+01 0.142E+03 0.247E+03 -.143E+02 -.926E+01 -.313E+02 -.265E-03 -.254E-04 -.338E-04
-----------------------------------------------------------------------------------------------
0.264E+02 0.289E+01 0.167E+02 -.711E-14 0.284E-13 0.853E-13 -.264E+02 -.288E+01 -.167E+02 -.123E-02 -.653E-03 -.456E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08257 10.10442 10.64857 -0.034185 -0.004806 0.072329
6.95885 10.81798 9.14912 0.011384 0.037762 0.036411
7.36756 12.10028 9.14035 0.059158 -0.016046 -0.021803
4.77753 7.71604 10.94774 0.008110 0.032439 -0.045846
24.50095 10.01397 9.66342 -0.043514 -0.057071 0.011158
3.95762 11.75959 10.80957 0.069126 -0.031724 -0.009187
7.18186 10.16461 8.29874 -0.017096 -0.029672 -0.001254
7.82958 12.55774 8.25726 -0.027310 -0.016037 0.023932
7.25223 12.74222 10.01895 -0.021921 0.010737 -0.027201
5.61300 7.00126 10.98640 0.025982 -0.040209 0.009583
4.50730 7.99737 11.97880 -0.008946 0.037255 0.013745
3.90994 7.22909 10.47909 0.016364 0.008693 -0.016961
25.34851 9.33234 9.71168 -0.013476 0.040446 -0.005396
24.02551 10.22354 8.70681 0.028566 0.011505 0.024375
24.08679 10.43177 10.57962 0.029167 0.002862 -0.036622
3.16256 10.99811 10.79010 -0.038840 -0.022801 -0.002938
3.62234 12.61416 11.41254 -0.011367 0.022750 0.017014
4.14543 12.10199 9.77642 -0.062689 0.033518 0.016394
5.13052 8.85173 10.15229 0.022435 -0.022394 0.004420
7.41476 9.75538 11.50932 -0.020828 -0.021081 -0.029969
5.15240 11.24553 11.40419 0.029881 0.023874 -0.032183
-----------------------------------------------------------------------------------
total drift: -0.008654 0.005753 0.016978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5018431387 eV
energy without entropy= -112.4986141222 energy(sigma->0) = -112.50076680
d Force = 0.1250920E-02[ 0.681E-03, 0.182E-02] d Energy = 0.1274570E-02-0.237E-04
d Force = 0.3110856E+00[ 0.325E+00, 0.297E+00] d Ewald = 0.3110894E+00-0.384E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001275 1 .order -0.001251 -0.001821 -0.000681
(g-gl).g = 0.466E-02 g.g = 0.494E-02 gl.gl = 0.452E-02
g(Force) = 0.494E-02 g(Stress)= 0.000E+00 ortho =-0.589E-04
gamma = 1.03120
trial = 0.37311
opt step = 0.59580 (harmonic = 0.59580) maximal distance =0.00960146
next E = -112.502023 (d E = -0.00145)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3213142E-03 (-0.3087042E-01)
number of electron 53.9999946 magnetization 1.9008222
augmentation part 2.3991467 magnetization 0.1903346
free energy = -0.112501512631E+03 energy without entropy= -0.112501267702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.2702285E-03 (-0.7486214E-03)
number of electron 53.9999946 magnetization 1.9000316
augmentation part 2.4031392 magnetization 0.2396651
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3236
0.3236
free energy = -0.112501242403E+03 energy without entropy= -0.112493582525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3986745E-03 (-0.7720532E-04)
number of electron 53.9999946 magnetization 1.8999193
augmentation part 2.4009962 magnetization 0.2133820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6139
0.8287 0.3990
free energy = -0.112501641077E+03 energy without entropy= -0.112497740507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1978707E-03 (-0.2980015E-04)
number of electron 53.9999946 magnetization 1.9006252
augmentation part 2.3991184 magnetization 0.1929170
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
1.0313 0.5521 0.5521
free energy = -0.112501838948E+03 energy without entropy= -0.112501156302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.4270921E-04 (-0.2403513E-04)
number of electron 53.9999946 magnetization 1.9004161
augmentation part 2.4012970 magnetization 0.2228913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9010
1.9594 0.7783 0.4332 0.4332
free energy = -0.112501796239E+03 energy without entropy= -0.112496575582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3997526E-04 (-0.1067146E-04)
number of electron 53.9999946 magnetization 1.9005762
augmentation part 2.4001138 magnetization 0.2058877
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
1.9349 0.9179 0.7035 0.4262 0.4262
free energy = -0.112501836214E+03 energy without entropy= -0.112499158339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9605651E-04 (-0.2106354E-05)
number of electron 53.9999946 magnetization 1.9006379
augmentation part 2.4002028 magnetization 0.2080032
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8987
1.7937 1.0451 1.0451 0.4257 0.4257 0.6565
free energy = -0.112501932270E+03 energy without entropy= -0.112498943245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1833839E-04 (-0.3069118E-06)
number of electron 53.9999946 magnetization 1.9007352
augmentation part 2.4002100 magnetization 0.2080997
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0054
1.9119 1.3765 1.3765 0.4258 0.4258 0.8696 0.6519
free energy = -0.112501950609E+03 energy without entropy= -0.112498960917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1708669E-04 (-0.1333679E-06)
number of electron 53.9999946 magnetization 1.9008918
augmentation part 2.4001863 magnetization 0.2078040
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.1858 1.6374 1.6374 0.4255 0.4255 0.8668 0.7661 0.6381
free energy = -0.112501967695E+03 energy without entropy= -0.112499045392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2698335E-04 (-0.8270812E-07)
number of electron 53.9999946 magnetization 1.9009428
augmentation part 2.4002260 magnetization 0.2083489
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0654
2.3056 1.6439 1.6439 0.4255 0.4255 0.9089 0.9089 0.6925 0.6344
free energy = -0.112501994679E+03 energy without entropy= -0.112498997149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8082488E-05 (-0.3989301E-07)
number of electron 53.9999946 magnetization 1.9009428
augmentation part 2.4002260 magnetization 0.2083489
free energy = -0.112502002761E+03 energy without entropy= -0.112498999462E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6859 2 -59.0824 3 -59.3792 4 -59.6151 5 -58.9861
6 -59.5641 7 -42.4228 8 -42.5101 9 -42.4080 10 -41.8126
11 -41.9110 12 -41.8904 13 -42.4493 14 -42.4500 15 -42.4511
16 -41.8348 17 -41.8905 18 -41.8773 19 -80.3942 20 -79.7483
21 -80.3053
E-fermi : -5.6556 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 -25.3363 1.00000
2 -24.8053 1.00000
3 -23.1913 1.00000
4 -19.2826 1.00000
5 -17.2001 1.00000
6 -16.9375 1.00000
7 -16.6614 1.00000
8 -14.5231 1.00000
9 -12.8016 1.00000
10 -11.8687 1.00000
11 -11.5585 1.00000
12 -10.9324 1.00000
13 -10.8835 1.00000
14 -10.6158 1.00000
15 -10.5203 1.00000
16 -10.5183 1.00000
17 -10.4973 1.00000
18 -10.2439 1.00000
19 -9.2929 1.00000
20 -8.4238 1.00000
21 -7.9759 1.00000
22 -7.6290 1.00000
23 -7.3404 1.00000
24 -6.9512 1.00000
25 -6.8016 1.00000
26 -6.6521 1.00000
27 -6.3698 1.00000
28 -5.7906 0.95092
29 -1.8884 -0.00000
30 -0.5920 -0.00000
31 -0.4731 -0.00000
32 -0.1765 0.00000
33 -0.0861 0.00000
34 0.1318 0.00000
35 0.1702 0.00000
36 0.2338 0.00000
37 0.2976 0.00000
38 0.3131 0.00000
39 0.3216 0.00000
40 0.3777 0.00000
41 0.4022 0.00000
42 0.4562 0.00000
43 0.5082 0.00000
44 0.5368 0.00000
45 0.5794 0.00000
46 0.5965 0.00000
47 0.6299 0.00000
48 0.6582 0.00000
49 0.6733 0.00000
50 0.6984 0.00000
51 0.7473 0.00000
52 0.7695 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3070 1.00000
2 -24.7912 1.00000
3 -22.1984 1.00000
4 -19.1191 1.00000
5 -16.9223 1.00000
6 -16.6563 1.00000
7 -16.2641 1.00000
8 -14.3978 1.00000
9 -12.7540 1.00000
10 -11.8191 1.00000
11 -11.5023 1.00000
12 -10.9105 1.00000
13 -10.8640 1.00000
14 -10.5984 1.00000
15 -10.4906 1.00000
16 -10.2853 1.00000
17 -10.2836 1.00000
18 -10.1534 1.00000
19 -8.9220 1.00000
20 -8.0170 1.00000
21 -7.7025 1.00000
22 -7.3243 1.00000
23 -7.1682 1.00000
24 -6.7076 1.00000
25 -6.6160 1.00000
26 -6.2276 1.00020
27 -5.5204 0.04888
28 -3.1812 -0.00000
29 -1.6296 -0.00000
30 -0.5028 -0.00000
31 -0.3280 0.00000
32 -0.1649 0.00000
33 -0.0809 0.00000
34 0.0999 0.00000
35 0.1469 0.00000
36 0.2084 0.00000
37 0.2643 0.00000
38 0.3079 0.00000
39 0.3243 0.00000
40 0.3409 0.00000
41 0.3783 0.00000
42 0.4323 0.00000
43 0.4610 0.00000
44 0.5080 0.00000
45 0.5306 0.00000
46 0.5481 0.00000
47 0.5571 0.00000
48 0.6139 0.00000
49 0.6474 0.00000
50 0.6510 0.00000
51 0.7133 0.00000
52 0.7230 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.397 -0.000 -0.001 -0.013 -0.001 -0.002 -0.024
27.397 38.238 -0.000 -0.002 -0.018 -0.001 -0.003 -0.033
-0.000 -0.000 4.354 0.000 0.000 8.123 0.001 0.000
-0.001 -0.002 0.000 4.355 0.001 0.001 8.125 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.001 -0.001 8.123 0.001 0.000 15.164 0.001 0.000
-0.002 -0.003 0.001 8.125 0.002 0.001 15.167 0.004
-0.024 -0.033 0.000 0.002 8.124 0.000 0.004 15.165
pseudopotential strength for first ion, spin component: 2
19.635 27.401 -0.001 0.000 -0.011 -0.002 0.000 -0.022
27.401 38.245 -0.001 0.000 -0.016 -0.002 0.001 -0.030
-0.001 -0.001 4.356 0.001 -0.000 8.126 0.002 -0.000
0.000 0.000 0.001 4.356 0.002 0.002 8.126 0.003
-0.011 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.002 -0.002 8.126 0.002 -0.000 15.169 0.003 -0.000
0.000 0.001 0.002 8.126 0.003 0.003 15.168 0.005
-0.022 -0.030 -0.000 0.003 8.128 -0.000 0.005 15.172
total augmentation occupancy for first ion, spin component: 1
11.851 -6.150 -0.360 0.840 -0.032 0.161 -0.379 0.009
-6.150 3.387 0.256 -0.583 0.111 -0.108 0.252 -0.030
-0.360 0.256 5.420 0.599 -0.121 -1.726 -0.281 0.053
0.840 -0.583 0.599 4.742 0.504 -0.280 -1.434 -0.229
-0.032 0.111 -0.121 0.504 6.332 0.053 -0.230 -2.070
0.161 -0.108 -1.726 -0.280 0.053 0.575 0.117 -0.024
-0.379 0.252 -0.281 -1.434 -0.230 0.117 0.455 0.100
0.009 -0.030 0.053 -0.229 -2.070 -0.024 0.100 0.707
total augmentation occupancy for first ion, spin component: 2
0.026 -0.021 0.009 -0.016 0.026 -0.003 0.005 -0.014
-0.021 0.013 -0.002 -0.000 -0.031 0.001 -0.001 0.012
0.009 -0.002 -0.004 -0.010 -0.002 -0.001 0.004 -0.000
-0.016 -0.000 -0.010 0.022 0.007 0.004 -0.010 -0.002
0.026 -0.031 -0.002 0.007 0.008 0.000 -0.002 -0.015
-0.003 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.002 -0.002 0.004 0.001
-0.014 0.012 -0.000 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 966.79156 1846.65834 850.88220 107.01977 -202.18325 -163.52494
Hartree 1617.35427 2381.00900 1584.43298 98.51772 -170.91735 -142.53851
E(xc) -214.83325 -214.12173 -214.36564 -0.10483 0.12737 -0.04946
Local -3156.36301 -4789.68717 -2999.87464 -207.41172 366.65290 306.64915
n-local -86.19266 -89.61983 -91.26155 0.03108 -3.90352 0.58825
augment 14.27452 14.43611 14.48216 -0.13454 1.31018 0.03085
Kinetic 854.67969 847.17871 851.37822 1.92045 8.90431 -1.09978
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3447329 -3.2024252 -3.3821312 -0.1620675 -0.0093560 0.0555705
in kB -0.4465713 -0.4275711 -0.4515645 -0.0216384 -0.0012492 0.0074195
external PRESSURE = -0.4419023 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.427E+02 0.466E+01 0.178E+02 0.472E+02 -.478E+01 -.170E+02 -.448E+01 0.134E+00 -.776E+00 -.109E-02 -.723E-03 -.207E-03
-.595E+02 0.377E+02 0.126E+03 0.571E+02 -.398E+02 -.125E+03 0.238E+01 0.227E+01 -.136E+01 -.356E-03 -.751E-03 -.267E-03
-.102E+03 -.161E+03 0.743E+02 0.102E+03 0.162E+03 -.740E+02 -.579E+00 -.843E+00 -.284E+00 -.407E-03 0.562E-04 -.451E-03
0.735E+02 0.199E+03 -.712E+02 -.751E+02 -.205E+03 0.747E+02 0.155E+01 0.566E+01 -.349E+01 -.489E-03 -.646E-03 0.124E-04
0.146E+02 -.188E+01 0.153E+01 -.145E+02 0.198E+01 -.154E+01 -.110E+00 -.169E+00 0.191E-01 0.193E-03 0.170E-03 -.140E-04
0.189E+03 -.122E+03 0.256E+02 -.194E+03 0.124E+03 -.280E+02 0.562E+01 -.240E+01 0.236E+01 -.769E-03 -.331E-03 0.159E-03
-.261E+02 0.360E+02 0.697E+02 0.273E+02 -.395E+02 -.741E+02 -.116E+01 0.343E+01 0.437E+01 -.771E-04 -.227E-03 -.968E-04
-.370E+02 -.408E+02 0.565E+02 0.393E+02 0.432E+02 -.611E+02 -.238E+01 -.234E+01 0.458E+01 -.808E-04 0.252E-04 -.120E-03
-.165E+02 -.634E+02 -.323E+02 0.159E+02 0.668E+02 0.370E+02 0.595E+00 -.337E+01 -.468E+01 -.144E-03 0.574E-04 -.816E-04
-.389E+02 0.722E+02 -.958E+01 0.432E+02 -.759E+02 0.979E+01 -.429E+01 0.367E+01 -.201E+00 -.152E-03 -.789E-04 -.573E-04
0.296E+02 0.172E+02 -.720E+02 -.310E+02 -.158E+02 0.773E+02 0.140E+01 -.134E+01 -.524E+01 -.973E-04 -.862E-04 -.549E-04
0.605E+02 0.541E+02 0.208E+02 -.650E+02 -.566E+02 -.232E+02 0.445E+01 0.252E+01 0.240E+01 0.334E-04 -.199E-04 0.222E-04
-.337E+02 0.314E+02 -.179E+01 0.382E+02 -.350E+02 0.204E+01 -.451E+01 0.362E+01 -.255E+00 -.610E-04 0.143E-03 -.864E-05
0.250E+02 -.971E+01 0.443E+02 -.275E+02 0.108E+02 -.494E+02 0.253E+01 -.112E+01 0.509E+01 0.121E-03 0.472E-05 0.147E-03
0.225E+02 -.193E+02 -.419E+02 -.246E+02 0.215E+02 0.467E+02 0.220E+01 -.223E+01 -.488E+01 0.115E-03 -.270E-04 -.148E-03
0.776E+02 0.228E+02 0.135E+01 -.817E+02 -.267E+02 -.146E+01 0.406E+01 0.389E+01 0.106E+00 -.824E-04 -.895E-04 0.453E-04
0.425E+02 -.660E+02 -.353E+02 -.442E+02 0.705E+02 0.384E+02 0.174E+01 -.442E+01 -.313E+01 -.139E-03 -.765E-04 0.352E-06
0.216E+02 -.426E+02 0.636E+02 -.207E+02 0.444E+02 -.688E+02 -.902E+00 -.175E+01 0.519E+01 -.162E-03 -.462E-04 -.172E-05
0.854E+02 0.112E+03 0.175E+03 -.947E+02 -.107E+03 -.206E+03 0.932E+01 -.524E+01 0.317E+02 -.115E-02 -.796E-03 -.166E-03
-.268E+03 0.766E+02 -.180E+03 0.298E+03 -.829E+02 0.196E+03 -.295E+02 0.627E+01 -.168E+02 -.106E-02 -.781E-03 -.120E-02
0.959E+01 -.134E+03 -.216E+03 0.468E+01 0.143E+03 0.247E+03 -.143E+02 -.941E+01 -.313E+02 -.130E-02 -.823E-03 0.161E-03
-----------------------------------------------------------------------------------------------
0.264E+02 0.319E+01 0.166E+02 -.213E-13 0.568E-13 0.000E+00 -.264E+02 -.318E+01 -.166E+02 -.716E-02 -.505E-02 -.233E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08275 10.10508 10.65005 -0.006501 0.012552 0.076114
6.96129 10.81578 9.15025 0.016211 0.122650 0.071514
7.36795 12.10021 9.14011 0.048521 -0.107741 -0.062693
4.77717 7.71734 10.94641 -0.008582 0.026257 -0.046904
24.50016 10.01325 9.66345 -0.031189 -0.061624 0.001408
3.95605 11.75910 10.81071 0.115368 -0.042622 0.000276
7.18468 10.16101 8.30220 -0.008989 -0.039681 -0.025139
7.82772 12.55505 8.25438 -0.025709 -0.007589 0.032638
7.25292 12.74276 10.01729 -0.026491 0.024047 -0.009716
5.61344 7.00325 10.98475 0.024272 -0.033837 0.011168
4.50468 7.99686 11.97779 -0.001751 0.035717 0.002374
3.91031 7.22915 10.47646 0.029314 0.019108 -0.013462
25.34859 9.33260 9.71144 -0.016010 0.040734 -0.004585
24.02571 10.22369 8.70669 0.025224 0.011804 0.021332
24.08697 10.43184 10.57917 0.022234 0.007775 -0.023628
3.16325 10.99603 10.79168 -0.047464 -0.032939 -0.002118
3.62092 12.61217 11.41471 -0.021612 0.036655 0.025541
4.14271 12.10258 9.77791 -0.062275 0.033299 0.012489
5.12919 8.85493 10.15264 0.013735 -0.053216 0.013082
7.41753 9.75896 11.50839 -0.038765 -0.026180 -0.037691
5.15382 11.24747 11.40449 0.000460 0.034830 -0.041998
-----------------------------------------------------------------------------------
total drift: -0.007959 0.004040 0.013866
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5020027613 eV
energy without entropy= -112.4989994619 energy(sigma->0) = -112.50100166
d Force = 0.1926345E-03[-0.210E-04, 0.406E-03] d Energy = 0.1596225E-03 0.330E-04
d Force = 0.1992139E+00[ 0.204E+00, 0.194E+00] d Ewald = 0.1992148E+00-0.854E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2522797E-03 (-0.9467912E-01)
number of electron 53.9999947 magnetization 1.9031279
augmentation part 2.3986931 magnetization 0.1819716
free energy = -0.112501742399E+03 energy without entropy= -0.112503015098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.2739303E-03 (-0.2122910E-02)
number of electron 53.9999947 magnetization 1.9019010
augmentation part 2.4054314 magnetization 0.2546194
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3353
0.3353
free energy = -0.112501468469E+03 energy without entropy= -0.112491865570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9783902E-03 (-0.1869162E-03)
number of electron 53.9999947 magnetization 1.9018244
augmentation part 2.4019205 magnetization 0.2125021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
0.8564 0.3886
free energy = -0.112502446859E+03 energy without entropy= -0.112498776609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3913220E-03 (-0.7115644E-04)
number of electron 53.9999947 magnetization 1.9030477
augmentation part 2.3991235 magnetization 0.1850428
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7680
1.1626 0.5706 0.5706
free energy = -0.112502838181E+03 energy without entropy= -0.112503575634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3408941E-04 (-0.6770772E-04)
number of electron 53.9999947 magnetization 1.9025233
augmentation part 2.4027785 magnetization 0.2369161
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
1.9842 0.7795 0.4410 0.4410
free energy = -0.112502872270E+03 energy without entropy= -0.112495775746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.7723962E-05 (-0.3526606E-04)
number of electron 53.9999947 magnetization 1.9027645
augmentation part 2.4003384 magnetization 0.2023718
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
1.9888 0.9158 0.7177 0.4284 0.4284
free energy = -0.112502864546E+03 energy without entropy= -0.112500856562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2761064E-03 (-0.5453539E-05)
number of electron 53.9999947 magnetization 1.9028770
augmentation part 2.4005845 magnetization 0.2062445
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9231
1.9288 1.0501 1.0501 0.4280 0.4280 0.6534
free energy = -0.112503140653E+03 energy without entropy= -0.112500563745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5493594E-04 (-0.8239521E-06)
number of electron 53.9999947 magnetization 1.9030128
augmentation part 2.4006721 magnetization 0.2072207
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0174
2.0402 1.3553 1.3553 0.4282 0.4282 0.8629 0.6517
free energy = -0.112503195589E+03 energy without entropy= -0.112500491831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5138830E-04 (-0.3069717E-06)
number of electron 53.9999947 magnetization 1.9032247
augmentation part 2.4006177 magnetization 0.2064692
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
2.2242 1.6249 1.6249 0.4279 0.4279 0.9390 0.7527 0.6375
free energy = -0.112503246977E+03 energy without entropy= -0.112500689132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6292834E-04 (-0.2046480E-06)
number of electron 53.9999947 magnetization 1.9032915
augmentation part 2.4006850 magnetization 0.2073854
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
2.3103 1.6080 1.6080 0.9501 0.9501 0.4278 0.4278 0.6833 0.6416
free energy = -0.112503309905E+03 energy without entropy= -0.112500623076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1549850E-04 (-0.8359373E-07)
number of electron 53.9999947 magnetization 1.9033567
augmentation part 2.4006996 magnetization 0.2075739
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0780
2.3670 1.5708 1.5708 0.4278 0.4278 1.0755 1.0755 0.9338 0.7059 0.6248
free energy = -0.112503325404E+03 energy without entropy= -0.112500619722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1180049E-04 (-0.2511588E-07)
number of electron 53.9999947 magnetization 1.9034764
augmentation part 2.4006991 magnetization 0.2076545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
2.4470 1.6442 1.6442 0.4278 0.4278 1.1729 1.1729 1.0122 0.8950 0.6595
0.6331
free energy = -0.112503337204E+03 energy without entropy= -0.112500637569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2123945E-04 (-0.2147125E-07)
number of electron 53.9999947 magnetization 1.9035960
augmentation part 2.4007000 magnetization 0.2078182
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
2.5339 1.6641 1.6641 1.4073 1.4073 1.0184 1.0184 0.4278 0.4278 0.7694
0.6585 0.6279
free energy = -0.112503358444E+03 energy without entropy= -0.112500651947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1881678E-04 (-0.1542901E-07)
number of electron 53.9999947 magnetization 1.9037226
augmentation part 2.4006992 magnetization 0.2080280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
2.5638 1.9044 1.6683 1.6683 1.1688 1.1688 0.4278 0.4278 0.8842 0.8842
0.7601 0.6535 0.6222
free energy = -0.112503377261E+03 energy without entropy= -0.112500658121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1584485E-04 (-0.1603976E-07)
number of electron 53.9999947 magnetization 1.9038729
augmentation part 2.4006918 magnetization 0.2080920
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.8969 2.3827 1.6246 1.6246 1.3211 1.3211 0.4278 0.4278 0.9526 0.9526
0.8682 0.7180 0.6570 0.6196
free energy = -0.112503393106E+03 energy without entropy= -0.112500686903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1452211E-04 (-0.1731076E-07)
number of electron 53.9999947 magnetization 1.9039890
augmentation part 2.4006959 magnetization 0.2082458
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
3.8557 2.4583 1.6275 1.6275 1.2716 1.2716 1.1182 0.9595 0.9595 0.4278
0.4278 0.8182 0.6981 0.6465 0.6183
free energy = -0.112503407628E+03 energy without entropy= -0.112500695436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8685884E-05 (-0.1087657E-07)
number of electron 53.9999947 magnetization 1.9039890
augmentation part 2.4006959 magnetization 0.2082458
free energy = -0.112503416314E+03 energy without entropy= -0.112500701661E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6915 2 -59.0907 3 -59.3800 4 -59.6254 5 -58.9698
6 -59.5727 7 -42.4153 8 -42.5246 9 -42.4035 10 -41.8047
11 -41.9027 12 -41.8940 13 -42.4455 14 -42.4448 15 -42.4490
16 -41.8307 17 -41.8828 18 -41.8885 19 -80.4078 20 -79.7435
21 -80.3203
E-fermi : -5.6439 XC(G=0): -0.2710 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3552 1.00000
2 -24.8240 1.00000
3 -23.1913 1.00000
4 -19.2936 1.00000
5 -17.1957 1.00000
6 -16.9407 1.00000
7 -16.6665 1.00000
8 -14.5210 1.00000
9 -12.8101 1.00000
10 -11.8785 1.00000
11 -11.5703 1.00000
12 -10.9419 1.00000
13 -10.8905 1.00000
14 -10.6214 1.00000
15 -10.5158 1.00000
16 -10.5129 1.00000
17 -10.4980 1.00000
18 -10.2536 1.00000
19 -9.2938 1.00000
20 -8.4190 1.00000
21 -7.9811 1.00000
22 -7.6370 1.00000
23 -7.3439 1.00000
24 -6.9472 1.00000
25 -6.8063 1.00000
26 -6.6512 1.00000
27 -6.3804 1.00000
28 -5.7797 0.95222
29 -1.8805 -0.00000
30 -0.5945 -0.00000
31 -0.4799 -0.00000
32 -0.1861 0.00000
33 -0.0941 0.00000
34 0.1195 0.00000
35 0.1572 0.00000
36 0.2261 0.00000
37 0.2869 0.00000
38 0.3007 0.00000
39 0.3108 0.00000
40 0.3733 0.00000
41 0.3918 0.00000
42 0.4443 0.00000
43 0.4925 0.00000
44 0.5231 0.00000
45 0.5732 0.00000
46 0.5836 0.00000
47 0.6124 0.00000
48 0.6457 0.00000
49 0.6613 0.00000
50 0.6871 0.00000
51 0.7409 0.00000
52 0.7579 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3268 1.00000
2 -24.8104 1.00000
3 -22.2044 1.00000
4 -19.1272 1.00000
5 -16.9254 1.00000
6 -16.6615 1.00000
7 -16.2590 1.00000
8 -14.3925 1.00000
9 -12.7626 1.00000
10 -11.8289 1.00000
11 -11.5120 1.00000
12 -10.9195 1.00000
13 -10.8715 1.00000
14 -10.6042 1.00000
15 -10.4913 1.00000
16 -10.2805 1.00000
17 -10.2777 1.00000
18 -10.1606 1.00000
19 -8.9207 1.00000
20 -8.0191 1.00000
21 -7.7077 1.00000
22 -7.3336 1.00000
23 -7.1738 1.00000
24 -6.7131 1.00000
25 -6.6266 1.00000
26 -6.2375 1.00011
27 -5.5081 0.04767
28 -3.1698 -0.00000
29 -1.6182 -0.00000
30 -0.5052 -0.00000
31 -0.3260 -0.00000
32 -0.1665 0.00000
33 -0.0786 0.00000
34 0.1018 0.00000
35 0.1487 0.00000
36 0.2092 0.00000
37 0.2650 0.00000
38 0.3184 0.00000
39 0.3254 0.00000
40 0.3466 0.00000
41 0.3835 0.00000
42 0.4414 0.00000
43 0.4688 0.00000
44 0.5136 0.00000
45 0.5366 0.00000
46 0.5482 0.00000
47 0.5503 0.00000
48 0.6148 0.00000
49 0.6477 0.00000
50 0.6497 0.00000
51 0.7165 0.00000
52 0.7305 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.632 27.398 -0.000 -0.001 -0.013 -0.001 -0.002 -0.024
27.398 38.240 -0.000 -0.002 -0.018 -0.001 -0.003 -0.034
-0.000 -0.000 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.002 0.000 4.355 0.001 0.001 8.125 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.001 -0.001 8.124 0.001 0.000 15.165 0.001 0.000
-0.002 -0.003 0.001 8.125 0.002 0.001 15.168 0.004
-0.024 -0.034 0.000 0.002 8.124 0.000 0.004 15.165
pseudopotential strength for first ion, spin component: 2
19.635 27.402 -0.001 0.000 -0.012 -0.002 0.001 -0.022
27.402 38.246 -0.001 0.000 -0.016 -0.003 0.001 -0.031
-0.001 -0.001 4.356 0.001 -0.000 8.126 0.002 -0.000
0.000 0.000 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.002 -0.003 8.126 0.002 -0.000 15.170 0.003 -0.000
0.001 0.001 0.002 8.126 0.003 0.003 15.169 0.005
-0.022 -0.031 -0.000 0.003 8.128 -0.000 0.005 15.173
total augmentation occupancy for first ion, spin component: 1
11.877 -6.167 -0.339 0.838 -0.027 0.153 -0.378 0.006
-6.167 3.397 0.243 -0.580 0.108 -0.103 0.251 -0.028
-0.339 0.243 5.425 0.617 -0.127 -1.728 -0.287 0.055
0.838 -0.580 0.617 4.730 0.512 -0.286 -1.430 -0.232
-0.027 0.108 -0.127 0.512 6.366 0.056 -0.233 -2.083
0.153 -0.103 -1.728 -0.286 0.056 0.576 0.119 -0.025
-0.378 0.251 -0.287 -1.430 -0.233 0.119 0.454 0.101
0.006 -0.028 0.055 -0.232 -2.083 -0.025 0.101 0.712
total augmentation occupancy for first ion, spin component: 2
0.028 -0.022 0.009 -0.017 0.027 -0.003 0.005 -0.014
-0.022 0.013 -0.002 0.000 -0.031 0.001 -0.001 0.012
0.009 -0.002 -0.004 -0.011 -0.002 -0.001 0.004 -0.000
-0.017 0.000 -0.011 0.023 0.007 0.004 -0.011 -0.002
0.027 -0.031 -0.002 0.007 0.009 0.000 -0.002 -0.015
-0.003 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.014 0.012 -0.000 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 970.83222 1845.66133 848.85605 107.18820 -200.46354 -163.67670
Hartree 1620.40050 2379.70248 1583.46487 98.81747 -169.55426 -142.93818
E(xc) -214.83987 -214.12457 -214.37682 -0.10286 0.12466 -0.05127
Local -3163.47533 -4787.34530 -2996.88858 -207.93668 363.57866 307.32949
n-local -86.13801 -89.64354 -91.27392 -0.00938 -3.81531 0.63751
augment 14.27552 14.44416 14.47605 -0.12549 1.29385 0.01272
Kinetic 854.66687 847.24824 851.42094 2.01018 8.72575 -1.27578
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3339528 -3.1130445 -3.3772640 -0.1585549 -0.1101874 0.0377876
in kB -0.4451320 -0.4156374 -0.4509147 -0.0211694 -0.0147116 0.0050452
external PRESSURE = -0.4372280 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.423E+02 0.533E+01 0.169E+02 0.468E+02 -.541E+01 -.160E+02 -.451E+01 0.909E-01 -.826E+00 -.632E-04 0.154E-04 -.389E-04
-.599E+02 0.381E+02 0.126E+03 0.575E+02 -.403E+02 -.124E+03 0.237E+01 0.221E+01 -.137E+01 -.112E-03 0.298E-04 -.825E-04
-.102E+03 -.161E+03 0.746E+02 0.102E+03 0.162E+03 -.744E+02 -.600E+00 -.831E+00 -.269E+00 -.142E-03 -.470E-04 -.228E-04
0.734E+02 0.199E+03 -.710E+02 -.750E+02 -.205E+03 0.745E+02 0.155E+01 0.567E+01 -.345E+01 -.992E-04 -.163E-03 0.828E-04
0.149E+02 -.146E+01 0.148E+01 -.148E+02 0.155E+01 -.150E+01 -.852E-01 -.140E+00 0.860E-02 0.623E-04 0.731E-04 -.128E-04
0.189E+03 -.121E+03 0.254E+02 -.195E+03 0.124E+03 -.277E+02 0.562E+01 -.237E+01 0.238E+01 -.126E-03 0.250E-04 -.454E-04
-.262E+02 0.362E+02 0.695E+02 0.273E+02 -.397E+02 -.738E+02 -.115E+01 0.344E+01 0.433E+01 -.329E-04 0.174E-05 -.106E-04
-.367E+02 -.407E+02 0.569E+02 0.391E+02 0.431E+02 -.615E+02 -.236E+01 -.234E+01 0.462E+01 -.367E-04 -.138E-04 -.136E-05
-.165E+02 -.635E+02 -.321E+02 0.158E+02 0.669E+02 0.367E+02 0.598E+00 -.338E+01 -.465E+01 -.334E-04 -.202E-04 -.258E-04
-.389E+02 0.721E+02 -.955E+01 0.432E+02 -.757E+02 0.977E+01 -.428E+01 0.365E+01 -.203E+00 -.947E-05 -.412E-04 0.797E-05
0.298E+02 0.174E+02 -.719E+02 -.312E+02 -.160E+02 0.770E+02 0.141E+01 -.132E+01 -.521E+01 -.280E-04 -.223E-04 0.312E-04
0.604E+02 0.542E+02 0.210E+02 -.648E+02 -.567E+02 -.234E+02 0.443E+01 0.254E+01 0.241E+01 -.297E-04 -.296E-04 -.303E-05
-.339E+02 0.313E+02 -.177E+01 0.384E+02 -.349E+02 0.202E+01 -.454E+01 0.361E+01 -.252E+00 0.485E-05 0.308E-04 -.356E-05
0.250E+02 -.985E+01 0.443E+02 -.275E+02 0.110E+02 -.494E+02 0.252E+01 -.114E+01 0.511E+01 0.232E-04 0.138E-04 0.148E-04
0.224E+02 -.194E+02 -.419E+02 -.246E+02 0.217E+02 0.468E+02 0.220E+01 -.225E+01 -.489E+01 0.225E-04 0.990E-05 -.204E-04
0.775E+02 0.229E+02 0.125E+01 -.815E+02 -.268E+02 -.135E+01 0.404E+01 0.389E+01 0.102E+00 -.248E-04 0.348E-06 -.435E-05
0.426E+02 -.658E+02 -.354E+02 -.444E+02 0.702E+02 0.385E+02 0.174E+01 -.439E+01 -.313E+01 -.236E-04 -.583E-05 -.327E-05
0.218E+02 -.427E+02 0.636E+02 -.210E+02 0.445E+02 -.688E+02 -.873E+00 -.177E+01 0.520E+01 -.239E-04 -.412E-05 -.435E-05
0.858E+02 0.111E+03 0.174E+03 -.952E+02 -.106E+03 -.206E+03 0.939E+01 -.543E+01 0.317E+02 -.108E-03 -.838E-04 -.828E-04
-.269E+03 0.765E+02 -.180E+03 0.298E+03 -.827E+02 0.196E+03 -.297E+02 0.615E+01 -.166E+02 -.120E-03 -.649E-04 -.617E-04
0.904E+01 -.135E+03 -.215E+03 0.533E+01 0.144E+03 0.247E+03 -.144E+02 -.969E+01 -.312E+02 -.208E-03 -.914E-05 -.186E-04
-----------------------------------------------------------------------------------------------
0.266E+02 0.382E+01 0.162E+02 -.142E-13 0.000E+00 0.000E+00 -.266E+02 -.382E+01 -.162E+02 -.111E-02 -.305E-03 -.306E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08295 10.10650 10.65421 0.024867 0.019393 0.031428
6.96601 10.81425 9.15371 -0.004254 0.013835 0.037427
7.36961 12.09795 9.13845 0.041830 -0.036931 -0.014485
4.77636 7.72018 10.94310 -0.003793 -0.021042 0.017131
24.49811 10.01073 9.66352 -0.021413 -0.052379 -0.011438
3.95549 11.75739 10.81275 0.052400 -0.017607 0.045077
7.18955 10.15377 8.30792 -0.016709 -0.004055 0.015164
7.82387 12.55005 8.24984 -0.003866 0.012239 0.007952
7.25364 12.74422 10.01412 -0.018091 0.004651 -0.038270
5.61470 7.00617 10.98202 -0.007777 -0.001059 0.012772
4.49996 7.99664 11.97604 0.014686 0.022560 -0.041276
3.91156 7.22963 10.47147 0.031355 0.026506 -0.018025
25.34842 9.33386 9.71093 0.005628 0.017988 -0.002051
24.02657 10.22421 8.70689 0.011167 0.013607 -0.000848
24.08774 10.43213 10.57790 0.005917 0.018524 0.008297
3.16356 10.99165 10.79447 -0.011846 -0.014597 0.001089
3.61793 12.60932 11.41912 -0.014852 0.008841 0.006944
4.13659 12.10430 9.78084 -0.045803 0.030292 -0.007250
5.12707 8.85962 10.15352 0.021629 -0.040495 0.009942
7.42175 9.76489 11.50596 -0.040505 -0.041586 -0.027887
5.15638 11.25164 11.40420 -0.020571 0.041316 -0.031692
-----------------------------------------------------------------------------------
total drift: -0.012251 0.007179 0.010973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5034163135 eV
energy without entropy= -112.5007016610 energy(sigma->0) = -112.50251143
d Force = 0.1370371E-02[ 0.758E-03, 0.198E-02] d Energy = 0.1413552E-02-0.432E-04
d Force =-0.1017499E+01[-0.998E+00,-0.104E+01] d Ewald =-0.1017510E+01 0.105E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001414 1 .order -0.001370 -0.001983 -0.000758
(g-gl).g = 0.482E-02 g.g = 0.493E-02 gl.gl = 0.494E-02
g(Force) = 0.493E-02 g(Stress)= 0.000E+00 ortho =-0.943E-04
gamma = 0.97545
trial = 0.41000
opt step = 0.60332 (harmonic = 0.66347) maximal distance =0.00872203
next E = -112.503599 (d E = -0.00160)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1169001E-03 (-0.2105048E-01)
number of electron 53.9999947 magnetization 1.9051370
augmentation part 2.3999240 magnetization 0.1951120
free energy = -0.112503290728E+03 energy without entropy= -0.112502700401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1215367E-03 (-0.4732233E-03)
number of electron 53.9999948 magnetization 1.9045560
augmentation part 2.4031303 magnetization 0.2301378
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3353
0.3353
free energy = -0.112503169191E+03 energy without entropy= -0.112497267632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2458259E-03 (-0.4328624E-04)
number of electron 53.9999948 magnetization 1.9044655
augmentation part 2.4015354 magnetization 0.2113097
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6324
0.8584 0.4064
free energy = -0.112503415017E+03 energy without entropy= -0.112500237278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7819432E-04 (-0.1762422E-04)
number of electron 53.9999947 magnetization 1.9050604
augmentation part 2.4000604 magnetization 0.1961228
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7521
1.1040 0.5761 0.5761
free energy = -0.112503493211E+03 energy without entropy= -0.112502719149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5568170E-05 (-0.1660970E-04)
number of electron 53.9999948 magnetization 1.9048250
augmentation part 2.4018564 magnetization 0.2212354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
1.9801 0.7778 0.4403 0.4403
free energy = -0.112503498779E+03 energy without entropy= -0.112498908691E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2158979E-05 (-0.7811546E-05)
number of electron 53.9999948 magnetization 1.9048250
augmentation part 2.4018564 magnetization 0.2212354
free energy = -0.112503500938E+03 energy without entropy= -0.112501179896E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6938 2 -59.0938 3 -59.3801 4 -59.6299 5 -58.9637
6 -59.5765 7 -42.4119 8 -42.5315 9 -42.4019 10 -41.7995
11 -41.8973 12 -41.8939 13 -42.4442 14 -42.4429 15 -42.4484
16 -41.8280 17 -41.8786 18 -41.8933 19 -80.4121 20 -79.7405
21 -80.3254
E-fermi : -5.6385 XC(G=0): -0.2651 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3626 1.00000
2 -24.8313 1.00000
3 -23.1906 1.00000
4 -19.2983 1.00000
5 -17.1942 1.00000
6 -16.9411 1.00000
7 -16.6680 1.00000
8 -14.5198 1.00000
9 -12.8132 1.00000
10 -11.8823 1.00000
11 -11.5751 1.00000
12 -10.9453 1.00000
13 -10.8927 1.00000
14 -10.6231 1.00000
15 -10.5145 1.00000
16 -10.5108 1.00000
17 -10.4974 1.00000
18 -10.2576 1.00000
19 -9.2940 1.00000
20 -8.4159 1.00000
21 -7.9831 1.00000
22 -7.6397 1.00000
23 -7.3445 1.00000
24 -6.9444 1.00000
25 -6.8079 1.00000
26 -6.6495 1.00000
27 -6.3839 1.00000
28 -5.7750 0.95373
29 -1.8762 -0.00000
30 -0.5870 -0.00000
31 -0.4728 -0.00000
32 -0.1720 0.00000
33 -0.0822 0.00000
34 0.1321 0.00000
35 0.1619 0.00000
36 0.2347 0.00000
37 0.2989 0.00000
38 0.3058 0.00000
39 0.3210 0.00000
40 0.3671 0.00000
41 0.4033 0.00000
42 0.4584 0.00000
43 0.5121 0.00000
44 0.5344 0.00000
45 0.5775 0.00000
46 0.5900 0.00000
47 0.6179 0.00000
48 0.6421 0.00000
49 0.6681 0.00000
50 0.6859 0.00000
51 0.7383 0.00000
52 0.7723 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3347 1.00000
2 -24.8180 1.00000
3 -22.2067 1.00000
4 -19.1306 1.00000
5 -16.9258 1.00000
6 -16.6631 1.00000
7 -16.2577 1.00000
8 -14.3898 1.00000
9 -12.7657 1.00000
10 -11.8327 1.00000
11 -11.5157 1.00000
12 -10.9228 1.00000
13 -10.8739 1.00000
14 -10.6061 1.00000
15 -10.4907 1.00000
16 -10.2790 1.00000
17 -10.2755 1.00000
18 -10.1636 1.00000
19 -8.9198 1.00000
20 -8.0194 1.00000
21 -7.7092 1.00000
22 -7.3375 1.00000
23 -7.1753 1.00000
24 -6.7145 1.00000
25 -6.6304 1.00000
26 -6.2411 1.00009
27 -5.5019 0.04618
28 -3.1646 -0.00000
29 -1.6127 -0.00000
30 -0.5043 -0.00000
31 -0.3202 -0.00000
32 -0.1648 0.00000
33 -0.0798 0.00000
34 0.1067 0.00000
35 0.1466 0.00000
36 0.2115 0.00000
37 0.2687 0.00000
38 0.3074 0.00000
39 0.3284 0.00000
40 0.3517 0.00000
41 0.3812 0.00000
42 0.4381 0.00000
43 0.4640 0.00000
44 0.5121 0.00000
45 0.5332 0.00000
46 0.5526 0.00000
47 0.5665 0.00000
48 0.6220 0.00000
49 0.6571 0.00000
50 0.6583 0.00000
51 0.7156 0.00000
52 0.7278 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 -0.000 -0.001 -0.013 -0.001 -0.002 -0.024
27.399 38.241 -0.001 -0.002 -0.018 -0.001 -0.003 -0.034
-0.000 -0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.002 0.000 4.355 0.001 0.001 8.125 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.001 -0.001 8.124 0.001 0.000 15.165 0.001 0.000
-0.002 -0.003 0.001 8.125 0.002 0.001 15.168 0.004
-0.024 -0.034 0.000 0.002 8.124 0.000 0.004 15.166
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.001 0.000 -0.012 -0.002 0.001 -0.022
27.403 38.247 -0.001 0.000 -0.016 -0.003 0.001 -0.031
-0.001 -0.001 4.356 0.001 -0.000 8.126 0.002 -0.000
0.000 0.000 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.002 -0.003 8.126 0.002 -0.000 15.170 0.003 -0.000
0.001 0.001 0.002 8.126 0.003 0.003 15.169 0.005
-0.022 -0.031 -0.000 0.003 8.128 -0.000 0.005 15.173
total augmentation occupancy for first ion, spin component: 1
11.888 -6.174 -0.330 0.838 -0.023 0.149 -0.378 0.005
-6.174 3.402 0.237 -0.580 0.105 -0.101 0.250 -0.027
-0.330 0.237 5.427 0.625 -0.131 -1.729 -0.290 0.056
0.838 -0.580 0.625 4.725 0.516 -0.289 -1.429 -0.233
-0.023 0.105 -0.131 0.516 6.382 0.057 -0.234 -2.089
0.149 -0.101 -1.729 -0.289 0.057 0.576 0.120 -0.026
-0.378 0.250 -0.290 -1.429 -0.234 0.120 0.453 0.101
0.005 -0.027 0.056 -0.233 -2.089 -0.026 0.101 0.714
total augmentation occupancy for first ion, spin component: 2
0.029 -0.022 0.010 -0.017 0.028 -0.003 0.006 -0.015
-0.022 0.013 -0.002 0.001 -0.032 0.001 -0.002 0.012
0.010 -0.002 -0.004 -0.011 -0.002 -0.001 0.004 -0.000
-0.017 0.001 -0.011 0.024 0.007 0.004 -0.011 -0.002
0.028 -0.032 -0.002 0.007 0.009 0.000 -0.002 -0.015
-0.003 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 -0.000 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 972.73015 1845.18661 847.89910 107.26958 -199.65263 -163.74896
Hartree 1621.81735 2379.00649 1582.92951 98.95872 -168.89951 -143.12467
E(xc) -214.84280 -214.12570 -214.38221 -0.10189 0.12328 -0.05207
Local -3166.80535 -4786.17645 -2995.39539 -208.19006 362.11430 307.64400
n-local -86.10690 -89.66008 -91.27431 -0.03049 -3.77043 0.66267
augment 14.27378 14.44697 14.46987 -0.12136 1.28597 0.00492
Kinetic 854.65168 847.28886 851.41817 2.05914 8.64264 -1.35358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3379440 -3.0891542 -3.3911130 -0.1563585 -0.1563863 0.0323020
in kB -0.4456649 -0.4124477 -0.4527637 -0.0208762 -0.0208799 0.0043128
external PRESSURE = -0.4369588 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.421E+02 0.566E+01 0.165E+02 0.467E+02 -.570E+01 -.156E+02 -.452E+01 0.689E-01 -.845E+00 0.428E-02 -.177E-02 0.271E-02
-.601E+02 0.383E+02 0.126E+03 0.577E+02 -.405E+02 -.124E+03 0.237E+01 0.218E+01 -.137E+01 0.426E-02 -.188E-02 0.693E-02
-.102E+03 -.161E+03 0.748E+02 0.102E+03 0.162E+03 -.745E+02 -.610E+00 -.823E+00 -.261E+00 -.178E-03 -.749E-02 0.213E-02
0.734E+02 0.200E+03 -.709E+02 -.749E+02 -.205E+03 0.744E+02 0.155E+01 0.567E+01 -.344E+01 0.303E-02 0.523E-02 -.196E-02
0.150E+02 -.126E+01 0.146E+01 -.150E+02 0.134E+01 -.148E+01 -.741E-01 -.126E+00 0.393E-02 -.818E-04 -.390E-03 0.530E-04
0.189E+03 -.121E+03 0.253E+02 -.195E+03 0.124E+03 -.276E+02 0.562E+01 -.235E+01 0.239E+01 0.533E-02 -.327E-02 0.234E-02
-.262E+02 0.363E+02 0.694E+02 0.274E+02 -.398E+02 -.737E+02 -.115E+01 0.344E+01 0.431E+01 0.988E-04 0.586E-03 0.177E-02
-.366E+02 -.407E+02 0.570E+02 0.390E+02 0.431E+02 -.616E+02 -.235E+01 -.233E+01 0.463E+01 -.245E-03 -.890E-03 0.927E-03
-.164E+02 -.636E+02 -.320E+02 0.158E+02 0.670E+02 0.366E+02 0.599E+00 -.338E+01 -.464E+01 -.120E-03 -.164E-02 -.567E-04
-.389E+02 0.720E+02 -.954E+01 0.432E+02 -.756E+02 0.976E+01 -.427E+01 0.364E+01 -.204E+00 0.607E-03 0.734E-03 -.158E-03
0.298E+02 0.175E+02 -.718E+02 -.312E+02 -.161E+02 0.769E+02 0.142E+01 -.131E+01 -.520E+01 0.863E-03 0.107E-02 0.116E-04
0.603E+02 0.543E+02 0.210E+02 -.647E+02 -.568E+02 -.235E+02 0.443E+01 0.254E+01 0.241E+01 0.464E-03 0.600E-03 -.119E-03
-.340E+02 0.312E+02 -.176E+01 0.385E+02 -.348E+02 0.201E+01 -.455E+01 0.361E+01 -.251E+00 0.365E-02 -.280E-02 0.213E-03
0.249E+02 -.991E+01 0.444E+02 -.274E+02 0.111E+02 -.495E+02 0.251E+01 -.115E+01 0.511E+01 -.190E-02 0.900E-03 -.395E-02
0.224E+02 -.195E+02 -.419E+02 -.246E+02 0.218E+02 0.468E+02 0.219E+01 -.226E+01 -.489E+01 -.164E-02 0.177E-02 0.381E-02
0.774E+02 0.229E+02 0.120E+01 -.815E+02 -.268E+02 -.129E+01 0.403E+01 0.388E+01 0.101E+00 0.873E-03 -.326E-03 0.211E-03
0.427E+02 -.657E+02 -.354E+02 -.444E+02 0.701E+02 0.385E+02 0.175E+01 -.438E+01 -.313E+01 0.810E-03 -.441E-03 0.583E-04
0.219E+02 -.428E+02 0.636E+02 -.211E+02 0.446E+02 -.688E+02 -.859E+00 -.179E+01 0.520E+01 0.949E-03 -.512E-03 0.108E-03
0.860E+02 0.111E+03 0.174E+03 -.954E+02 -.105E+03 -.206E+03 0.943E+01 -.551E+01 0.317E+02 0.453E-02 0.483E-02 0.283E-02
-.269E+03 0.765E+02 -.180E+03 0.299E+03 -.826E+02 0.196E+03 -.297E+02 0.609E+01 -.166E+02 0.712E-03 0.953E-02 -.209E-01
0.878E+01 -.135E+03 -.215E+03 0.563E+01 0.145E+03 0.246E+03 -.145E+02 -.983E+01 -.311E+02 0.755E-02 -.543E-02 0.242E-02
-----------------------------------------------------------------------------------------------
0.267E+02 0.414E+01 0.161E+02 -.135E-12 -.853E-13 -.171E-12 -.267E+02 -.412E+01 -.161E+02 0.339E-01 -.159E-02 -.593E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08304 10.10717 10.65618 0.037787 0.021555 0.013009
6.96823 10.81352 9.15534 -0.014121 -0.038177 0.021721
7.37039 12.09689 9.13766 0.039318 -0.003453 0.007176
4.77598 7.72152 10.94153 0.000936 -0.042379 0.044681
24.49715 10.00955 9.66356 -0.017184 -0.047906 -0.017361
3.95523 11.75659 10.81371 0.022462 -0.006744 0.066757
7.19185 10.15035 8.31061 -0.020643 0.012553 0.033938
7.82205 12.54770 8.24770 0.005707 0.021247 -0.003778
7.25397 12.74491 10.01262 -0.014240 -0.004504 -0.051463
5.61529 7.00754 10.98073 -0.023112 0.014196 0.013431
4.49773 7.99654 11.97522 0.022227 0.016322 -0.062050
3.91215 7.22986 10.46912 0.032279 0.030015 -0.020302
25.34834 9.33446 9.71069 0.013873 0.008742 -0.001029
24.02698 10.22445 8.70699 0.005522 0.013938 -0.009228
24.08811 10.43227 10.57731 -0.001041 0.022711 0.021350
3.16371 10.98959 10.79579 0.004783 -0.005998 0.002531
3.61652 12.60798 11.42120 -0.011796 -0.004532 -0.001737
4.13370 12.10511 9.78222 -0.038546 0.028714 -0.016277
5.12608 8.86183 10.15393 0.026084 -0.033265 0.007415
7.42374 9.76769 11.50482 -0.041138 -0.048041 -0.022498
5.15758 11.25361 11.40407 -0.029155 0.045005 -0.026285
-----------------------------------------------------------------------------------
total drift: -0.010638 0.010188 0.011013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5035009382 eV
energy without entropy= -112.5011798965 energy(sigma->0) = -112.50272726
d Force = 0.2337552E-03[ 0.110E-03, 0.357E-03] d Energy = 0.8462468E-04 0.149E-03
d Force =-0.4662739E+00[-0.462E+00,-0.471E+00] d Ewald =-0.4662750E+00 0.106E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1361367E-04 (-0.4200841E-02)
number of electron 53.9999948 magnetization 1.9054910
augmentation part 2.4004941 magnetization 0.2012633
free energy = -0.112503512393E+03 energy without entropy= -0.112501983624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.6742753E-05 (-0.9731868E-04)
number of electron 53.9999948 magnetization 1.9052308
augmentation part 2.4020536 magnetization 0.2181992
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3259
0.3259
free energy = -0.112503505650E+03 energy without entropy= -0.112499396628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3594544E-04 (-0.9541249E-05)
number of electron 53.9999948 magnetization 1.9052130
augmentation part 2.4013185 magnetization 0.2095550
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6322
0.8509 0.4135
free energy = -0.112503541596E+03 energy without entropy= -0.112500706059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1844905E-04 (-0.4041107E-05)
number of electron 53.9999948 magnetization 1.9055283
augmentation part 2.4005683 magnetization 0.2016438
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7329
1.0701 0.5643 0.5643
free energy = -0.112503560045E+03 energy without entropy= -0.112501972863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1677299E-04 (-0.3598479E-05)
number of electron 53.9999948 magnetization 1.9054863
augmentation part 2.4013949 magnetization 0.2132538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
2.0326 0.7686 0.4393 0.4393
free energy = -0.112503576818E+03 energy without entropy= -0.112500230159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7717075E-05 (-0.1529522E-05)
number of electron 53.9999948 magnetization 1.9054863
augmentation part 2.4013949 magnetization 0.2132538
free energy = -0.112503584535E+03 energy without entropy= -0.112501182497E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6953 2 -59.0961 3 -59.3806 4 -59.6319 5 -58.9590
6 -59.5783 7 -42.4103 8 -42.5345 9 -42.4008 10 -41.7982
11 -41.8958 12 -41.8950 13 -42.4429 14 -42.4413 15 -42.4475
16 -41.8273 17 -41.8771 18 -41.8957 19 -80.4161 20 -79.7400
21 -80.3296
E-fermi : -5.6359 XC(G=0): -0.2651 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3673 1.00000
2 -24.8359 1.00000
3 -23.1911 1.00000
4 -19.3009 1.00000
5 -17.1927 1.00000
6 -16.9421 1.00000
7 -16.6693 1.00000
8 -14.5195 1.00000
9 -12.8154 1.00000
10 -11.8847 1.00000
11 -11.5778 1.00000
12 -10.9476 1.00000
13 -10.8946 1.00000
14 -10.6245 1.00000
15 -10.5130 1.00000
16 -10.5090 1.00000
17 -10.4978 1.00000
18 -10.2599 1.00000
19 -9.2943 1.00000
20 -8.4157 1.00000
21 -7.9845 1.00000
22 -7.6418 1.00000
23 -7.3458 1.00000
24 -6.9444 1.00000
25 -6.8091 1.00000
26 -6.6495 1.00000
27 -6.3869 1.00000
28 -5.7723 0.95347
29 -1.8748 -0.00000
30 -0.5865 -0.00000
31 -0.4752 -0.00000
32 -0.1764 0.00000
33 -0.0861 0.00000
34 0.1296 0.00000
35 0.1633 0.00000
36 0.2339 0.00000
37 0.2969 0.00000
38 0.3077 0.00000
39 0.3201 0.00000
40 0.3679 0.00000
41 0.4030 0.00000
42 0.4585 0.00000
43 0.5091 0.00000
44 0.5356 0.00000
45 0.5782 0.00000
46 0.5924 0.00000
47 0.6242 0.00000
48 0.6465 0.00000
49 0.6686 0.00000
50 0.6909 0.00000
51 0.7413 0.00000
52 0.7700 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3395 1.00000
2 -24.8226 1.00000
3 -22.2083 1.00000
4 -19.1325 1.00000
5 -16.9267 1.00000
6 -16.6644 1.00000
7 -16.2557 1.00000
8 -14.3888 1.00000
9 -12.7679 1.00000
10 -11.8351 1.00000
11 -11.5180 1.00000
12 -10.9250 1.00000
13 -10.8759 1.00000
14 -10.6075 1.00000
15 -10.4911 1.00000
16 -10.2774 1.00000
17 -10.2735 1.00000
18 -10.1653 1.00000
19 -8.9198 1.00000
20 -8.0202 1.00000
21 -7.7106 1.00000
22 -7.3397 1.00000
23 -7.1771 1.00000
24 -6.7161 1.00000
25 -6.6332 1.00000
26 -6.2437 1.00007
27 -5.4994 0.04645
28 -3.1615 -0.00000
29 -1.6105 -0.00000
30 -0.5059 -0.00000
31 -0.3189 -0.00000
32 -0.1671 0.00000
33 -0.0807 0.00000
34 0.1051 0.00000
35 0.1448 0.00000
36 0.2098 0.00000
37 0.2666 0.00000
38 0.3108 0.00000
39 0.3289 0.00000
40 0.3495 0.00000
41 0.3808 0.00000
42 0.4358 0.00000
43 0.4639 0.00000
44 0.5118 0.00000
45 0.5329 0.00000
46 0.5505 0.00000
47 0.5624 0.00000
48 0.6192 0.00000
49 0.6530 0.00000
50 0.6576 0.00000
51 0.7147 0.00000
52 0.7270 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 -0.000 -0.001 -0.013 -0.001 -0.002 -0.025
27.399 38.241 -0.001 -0.002 -0.018 -0.001 -0.003 -0.034
-0.000 -0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.002 0.000 4.356 0.001 0.001 8.125 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
-0.001 -0.001 8.124 0.001 0.000 15.165 0.001 0.000
-0.002 -0.003 0.001 8.125 0.002 0.001 15.168 0.004
-0.025 -0.034 0.000 0.002 8.124 0.000 0.004 15.166
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.001 0.000 -0.012 -0.002 0.001 -0.022
27.403 38.247 -0.001 0.001 -0.017 -0.003 0.001 -0.031
-0.001 -0.001 4.356 0.001 -0.000 8.126 0.002 -0.000
0.000 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.002 -0.003 8.126 0.002 -0.000 15.170 0.003 -0.000
0.001 0.001 0.002 8.126 0.003 0.003 15.169 0.005
-0.022 -0.031 -0.000 0.003 8.128 -0.000 0.005 15.173
total augmentation occupancy for first ion, spin component: 1
11.894 -6.177 -0.325 0.837 -0.022 0.147 -0.378 0.004
-6.177 3.404 0.234 -0.579 0.105 -0.100 0.250 -0.027
-0.325 0.234 5.428 0.629 -0.132 -1.730 -0.291 0.057
0.837 -0.579 0.629 4.722 0.518 -0.290 -1.428 -0.234
-0.022 0.105 -0.132 0.518 6.389 0.057 -0.235 -2.091
0.147 -0.100 -1.730 -0.290 0.057 0.576 0.121 -0.026
-0.378 0.250 -0.291 -1.428 -0.235 0.121 0.453 0.102
0.004 -0.027 0.057 -0.234 -2.091 -0.026 0.102 0.715
total augmentation occupancy for first ion, spin component: 2
0.030 -0.023 0.010 -0.017 0.028 -0.003 0.006 -0.015
-0.023 0.014 -0.002 0.001 -0.032 0.001 -0.002 0.012
0.010 -0.002 -0.004 -0.011 -0.002 -0.001 0.004 -0.000
-0.017 0.001 -0.011 0.024 0.007 0.004 -0.011 -0.002
0.028 -0.032 -0.002 0.007 0.010 0.000 -0.002 -0.015
-0.003 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 -0.000 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 973.57613 1844.97367 847.47148 107.30632 -199.29051 -163.78138
Hartree 1622.46470 2378.76632 1582.77801 99.01905 -168.61889 -143.20926
E(xc) -214.84387 -214.12611 -214.38395 -0.10155 0.12282 -0.05249
Local -3168.29985 -4785.69630 -2994.82873 -208.29293 361.47339 307.79261
n-local -86.09467 -89.66479 -91.28309 -0.03940 -3.75254 0.67539
augment 14.27514 14.44855 14.47192 -0.11976 1.28288 0.00032
Kinetic 854.64920 847.28999 851.44867 2.06890 8.60650 -1.39646
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3290859 -3.0645169 -3.3815529 -0.1593701 -0.1763439 0.0287344
in kB -0.4444822 -0.4091583 -0.4514873 -0.0212783 -0.0235445 0.0038365
external PRESSURE = -0.4350426 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.420E+02 0.580E+01 0.163E+02 0.466E+02 -.583E+01 -.154E+02 -.453E+01 0.597E-01 -.854E+00 -.600E-04 -.942E-03 0.712E-03
-.602E+02 0.384E+02 0.126E+03 0.578E+02 -.406E+02 -.124E+03 0.237E+01 0.217E+01 -.138E+01 0.130E-02 -.105E-02 0.239E-02
-.102E+03 -.161E+03 0.749E+02 0.102E+03 0.162E+03 -.746E+02 -.613E+00 -.821E+00 -.258E+00 -.469E-03 -.293E-02 0.383E-03
0.734E+02 0.200E+03 -.709E+02 -.749E+02 -.205E+03 0.744E+02 0.155E+01 0.567E+01 -.343E+01 0.665E-03 0.192E-02 -.104E-02
0.151E+02 -.118E+01 0.145E+01 -.150E+02 0.125E+01 -.147E+01 -.688E-01 -.120E+00 0.206E-02 0.184E-03 0.735E-04 -.185E-04
0.189E+03 -.121E+03 0.253E+02 -.195E+03 0.123E+03 -.276E+02 0.562E+01 -.234E+01 0.239E+01 0.187E-02 -.167E-02 0.127E-02
-.262E+02 0.364E+02 0.693E+02 0.274E+02 -.398E+02 -.736E+02 -.115E+01 0.345E+01 0.431E+01 -.402E-04 0.871E-04 0.590E-03
-.366E+02 -.407E+02 0.571E+02 0.389E+02 0.431E+02 -.617E+02 -.234E+01 -.233E+01 0.464E+01 -.167E-03 -.323E-03 0.243E-03
-.164E+02 -.636E+02 -.320E+02 0.158E+02 0.670E+02 0.365E+02 0.600E+00 -.338E+01 -.463E+01 -.195E-03 -.584E-03 -.534E-04
-.389E+02 0.720E+02 -.954E+01 0.432E+02 -.756E+02 0.975E+01 -.427E+01 0.364E+01 -.204E+00 0.104E-03 0.241E-03 -.135E-03
0.299E+02 0.175E+02 -.718E+02 -.313E+02 -.162E+02 0.769E+02 0.142E+01 -.130E+01 -.520E+01 0.226E-03 0.424E-03 -.207E-04
0.603E+02 0.543E+02 0.211E+02 -.647E+02 -.568E+02 -.235E+02 0.442E+01 0.254E+01 0.241E+01 0.182E-03 0.271E-03 -.722E-04
-.340E+02 0.312E+02 -.176E+01 0.385E+02 -.348E+02 0.201E+01 -.455E+01 0.361E+01 -.251E+00 0.121E-02 -.820E-03 0.589E-04
0.249E+02 -.994E+01 0.444E+02 -.274E+02 0.111E+02 -.495E+02 0.251E+01 -.115E+01 0.512E+01 -.534E-03 0.337E-03 -.124E-02
0.223E+02 -.196E+02 -.419E+02 -.245E+02 0.218E+02 0.469E+02 0.219E+01 -.227E+01 -.490E+01 -.454E-03 0.608E-03 0.118E-02
0.774E+02 0.229E+02 0.117E+01 -.814E+02 -.268E+02 -.127E+01 0.402E+01 0.388E+01 0.999E-01 0.299E-03 -.224E-03 0.138E-03
0.427E+02 -.657E+02 -.354E+02 -.445E+02 0.701E+02 0.386E+02 0.175E+01 -.438E+01 -.313E+01 0.255E-03 -.249E-03 0.649E-04
0.220E+02 -.428E+02 0.636E+02 -.212E+02 0.446E+02 -.688E+02 -.853E+00 -.179E+01 0.520E+01 0.273E-03 -.244E-03 0.428E-04
0.861E+02 0.111E+03 0.174E+03 -.955E+02 -.105E+03 -.206E+03 0.944E+01 -.555E+01 0.317E+02 0.340E-03 0.131E-02 0.789E-03
-.269E+03 0.765E+02 -.180E+03 0.299E+03 -.826E+02 0.196E+03 -.298E+02 0.607E+01 -.165E+02 -.962E-03 0.372E-02 -.940E-02
0.867E+01 -.135E+03 -.215E+03 0.577E+01 0.145E+03 0.246E+03 -.145E+02 -.989E+01 -.311E+02 0.176E-02 -.240E-02 0.151E-02
-----------------------------------------------------------------------------------------------
0.267E+02 0.427E+01 0.160E+02 -.107E-12 0.000E+00 0.000E+00 -.267E+02 -.425E+01 -.160E+02 0.579E-02 -.245E-02 -.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08308 10.10747 10.65705 0.049178 0.023031 0.005250
6.96922 10.81320 9.15606 -0.018895 -0.060248 0.014262
7.37074 12.09641 9.13731 0.037555 0.011425 0.017157
4.77581 7.72212 10.94084 0.001468 -0.051991 0.058366
24.49672 10.00902 9.66357 -0.015566 -0.046051 -0.019845
3.95512 11.75623 10.81414 0.008015 -0.002589 0.076224
7.19287 10.14883 8.31181 -0.022354 0.020476 0.042445
7.82124 12.54664 8.24675 0.010277 0.025221 -0.008877
7.25412 12.74522 10.01195 -0.012642 -0.008756 -0.057888
5.61556 7.00815 10.98015 -0.029912 0.021150 0.013534
4.49673 7.99650 11.97485 0.025753 0.013729 -0.071485
3.91241 7.22996 10.46807 0.032726 0.031801 -0.021436
25.34830 9.33472 9.71058 0.019633 0.003071 -0.000617
24.02716 10.22456 8.70703 0.001831 0.014733 -0.015462
24.08827 10.43233 10.57704 -0.005137 0.025715 0.029177
3.16377 10.98866 10.79638 0.012225 -0.002051 0.003026
3.61589 12.60737 11.42213 -0.010347 -0.010328 -0.005919
4.13242 12.10548 9.78283 -0.035188 0.028075 -0.020380
5.12563 8.86282 10.15412 0.027778 -0.030814 0.007547
7.42463 9.76893 11.50431 -0.042117 -0.051228 -0.020497
5.15812 11.25449 11.40401 -0.034281 0.045628 -0.024580
-----------------------------------------------------------------------------------
total drift: -0.009614 0.009348 0.014199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5035845347 eV
energy without entropy= -112.5011824967 energy(sigma->0) = -112.50278386
d Force = 0.2158072E-04[-0.608E-05, 0.492E-04] d Energy = 0.8359648E-04-0.620E-04
d Force =-0.2054133E+00[-0.205E+00,-0.206E+00] d Ewald =-0.2054134E+00 0.931E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2584555E-03 (-0.3348029E-01)
number of electron 53.9999949 magnetization 1.9057226
augmentation part 2.4015507 magnetization 0.2057053
free energy = -0.112503835273E+03 energy without entropy= -0.112501565016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1321538E-03 (-0.6788841E-03)
number of electron 53.9999949 magnetization 1.9057026
augmentation part 2.4019745 magnetization 0.2079356
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
0.7986
free energy = -0.112503967427E+03 energy without entropy= -0.112501344530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1962225E-03 (-0.3130953E-04)
number of electron 53.9999949 magnetization 1.9061351
augmentation part 2.4010864 magnetization 0.2001280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
0.8143 0.5906
free energy = -0.112504163649E+03 energy without entropy= -0.112502798322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5452693E-04 (-0.1676275E-04)
number of electron 53.9999949 magnetization 1.9061671
augmentation part 2.4020531 magnetization 0.2122664
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9514
1.7476 0.7560 0.3505
free energy = -0.112504218176E+03 energy without entropy= -0.112501035851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2720788E-04 (-0.8494659E-05)
number of electron 53.9999949 magnetization 1.9060217
augmentation part 2.4019881 magnetization 0.2129842
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0064
2.1371 0.8026 0.5429 0.5429
free energy = -0.112504245384E+03 energy without entropy= -0.112500925012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4379406E-04 (-0.4651741E-05)
number of electron 53.9999949 magnetization 1.9061974
augmentation part 2.4011903 magnetization 0.2017665
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
2.1391 0.7879 0.7879 0.4711 0.4711
free energy = -0.112504289178E+03 energy without entropy= -0.112502684815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 7) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6292150E-04 (-0.1491578E-05)
number of electron 53.9999949 magnetization 1.9062395
augmentation part 2.4016202 magnetization 0.2077420
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
2.1951 1.0212 1.0212 0.6535 0.4468 0.4468
free energy = -0.112504352100E+03 energy without entropy= -0.112501847763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4674514E-04 (-0.2364561E-06)
number of electron 53.9999949 magnetization 1.9062983
augmentation part 2.4015955 magnetization 0.2074008
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
2.2751 1.1845 1.1845 0.7660 0.6552 0.4508 0.4508
free energy = -0.112504398845E+03 energy without entropy= -0.112501954976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3352694E-04 (-0.6915478E-07)
number of electron 53.9999949 magnetization 1.9063809
augmentation part 2.4015576 magnetization 0.2069183
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
2.3966 1.4117 1.4117 0.9444 0.4504 0.4504 0.7192 0.6182
free energy = -0.112504432372E+03 energy without entropy= -0.112502074749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3062706E-04 (-0.5302308E-07)
number of electron 53.9999949 magnetization 1.9064094
augmentation part 2.4015793 magnetization 0.2071909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
2.4237 1.4285 1.4285 0.9295 0.9295 0.4508 0.4508 0.6704 0.6250
free energy = -0.112504462999E+03 energy without entropy= -0.112502067846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8926348E-05 (-0.1404084E-07)
number of electron 53.9999949 magnetization 1.9064094
augmentation part 2.4015793 magnetization 0.2071909
free energy = -0.112504471925E+03 energy without entropy= -0.112502060285E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6947 2 -59.1037 3 -59.3868 4 -59.6286 5 -58.9546
6 -59.5781 7 -42.4197 8 -42.5428 9 -42.4129 10 -41.8057
11 -41.9105 12 -41.9001 13 -42.4453 14 -42.4424 15 -42.4370
16 -41.8176 17 -41.8752 18 -41.8744 19 -80.4113 20 -79.7369
21 -80.3388
E-fermi : -5.6324 XC(G=0): -0.2648 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3709 1.00000
2 -24.8433 1.00000
3 -23.1972 1.00000
4 -19.3032 1.00000
5 -17.1900 1.00000
6 -16.9432 1.00000
7 -16.6665 1.00000
8 -14.5298 1.00000
9 -12.8191 1.00000
10 -11.8865 1.00000
11 -11.5858 1.00000
12 -10.9506 1.00000
13 -10.8969 1.00000
14 -10.6230 1.00000
15 -10.5110 1.00000
16 -10.5062 1.00000
17 -10.5021 1.00000
18 -10.2635 1.00000
19 -9.2999 1.00000
20 -8.4176 1.00000
21 -7.9848 1.00000
22 -7.6421 1.00000
23 -7.3471 1.00000
24 -6.9391 1.00000
25 -6.8091 1.00000
26 -6.6447 1.00000
27 -6.3885 1.00000
28 -5.7688 0.95348
29 -1.8827 -0.00000
30 -0.5898 -0.00000
31 -0.4800 -0.00000
32 -0.1855 0.00000
33 -0.0895 0.00000
34 0.1193 0.00000
35 0.1567 0.00000
36 0.2244 0.00000
37 0.2819 0.00000
38 0.2990 0.00000
39 0.3102 0.00000
40 0.3620 0.00000
41 0.3942 0.00000
42 0.4525 0.00000
43 0.4947 0.00000
44 0.5283 0.00000
45 0.5737 0.00000
46 0.5875 0.00000
47 0.6144 0.00000
48 0.6393 0.00000
49 0.6608 0.00000
50 0.6829 0.00000
51 0.7367 0.00000
52 0.7595 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3432 1.00000
2 -24.8299 1.00000
3 -22.2206 1.00000
4 -19.1324 1.00000
5 -16.9278 1.00000
6 -16.6616 1.00000
7 -16.2525 1.00000
8 -14.3971 1.00000
9 -12.7713 1.00000
10 -11.8365 1.00000
11 -11.5249 1.00000
12 -10.9277 1.00000
13 -10.8783 1.00000
14 -10.6062 1.00000
15 -10.4953 1.00000
16 -10.2754 1.00000
17 -10.2705 1.00000
18 -10.1684 1.00000
19 -8.9244 1.00000
20 -8.0236 1.00000
21 -7.7086 1.00000
22 -7.3417 1.00000
23 -7.1797 1.00000
24 -6.7143 1.00000
25 -6.6343 1.00000
26 -6.2483 1.00006
27 -5.4959 0.04646
28 -3.1580 -0.00000
29 -1.6143 -0.00000
30 -0.5055 -0.00000
31 -0.3219 -0.00000
32 -0.1695 0.00000
33 -0.0737 0.00000
34 0.1129 0.00000
35 0.1472 0.00000
36 0.2099 0.00000
37 0.2787 0.00000
38 0.3201 0.00000
39 0.3405 0.00000
40 0.3559 0.00000
41 0.3873 0.00000
42 0.4444 0.00000
43 0.4721 0.00000
44 0.5216 0.00000
45 0.5371 0.00000
46 0.5596 0.00000
47 0.5665 0.00000
48 0.6270 0.00000
49 0.6611 0.00000
50 0.6673 0.00000
51 0.7220 0.00000
52 0.7400 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 -0.000 -0.001 -0.013 -0.001 -0.002 -0.025
27.399 38.242 -0.000 -0.001 -0.018 -0.001 -0.002 -0.034
-0.000 -0.000 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.125
-0.001 -0.001 8.124 0.001 0.000 15.166 0.001 0.000
-0.002 -0.002 0.001 8.126 0.002 0.001 15.168 0.004
-0.025 -0.034 0.000 0.002 8.125 0.000 0.004 15.166
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.001 0.000 -0.012 -0.002 0.001 -0.022
27.403 38.248 -0.001 0.001 -0.017 -0.002 0.001 -0.031
-0.001 -0.001 4.356 0.001 -0.000 8.126 0.002 -0.000
0.000 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.129
-0.002 -0.002 8.126 0.002 -0.000 15.170 0.003 -0.000
0.001 0.001 0.002 8.126 0.003 0.003 15.170 0.005
-0.022 -0.031 -0.000 0.003 8.129 -0.000 0.005 15.174
total augmentation occupancy for first ion, spin component: 1
11.912 -6.188 -0.317 0.838 0.013 0.144 -0.378 -0.010
-6.188 3.410 0.228 -0.579 0.084 -0.097 0.250 -0.019
-0.317 0.228 5.421 0.623 -0.144 -1.727 -0.289 0.061
0.838 -0.579 0.623 4.722 0.528 -0.288 -1.427 -0.237
0.013 0.084 -0.144 0.528 6.415 0.062 -0.238 -2.101
0.144 -0.097 -1.727 -0.288 0.062 0.575 0.120 -0.028
-0.378 0.250 -0.289 -1.427 -0.238 0.120 0.453 0.103
-0.010 -0.019 0.061 -0.237 -2.101 -0.028 0.103 0.719
total augmentation occupancy for first ion, spin component: 2
0.031 -0.023 0.010 -0.018 0.029 -0.003 0.006 -0.015
-0.023 0.014 -0.002 0.001 -0.032 0.001 -0.002 0.012
0.010 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 -0.000
-0.018 0.001 -0.012 0.025 0.007 0.004 -0.011 -0.002
0.029 -0.032 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 -0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 976.59310 1844.07197 846.12418 106.60355 -198.34687 -163.94753
Hartree 1624.35854 2378.34269 1582.06325 99.01264 -167.85289 -143.70304
E(xc) -214.85696 -214.13811 -214.40069 -0.10174 0.12282 -0.05389
Local -3173.07362 -4784.42819 -2992.82110 -207.75183 359.84185 308.58776
n-local -86.07947 -89.71774 -91.31617 -0.06268 -3.74635 0.70935
augment 14.27391 14.45380 14.47948 -0.11273 1.27441 -0.01000
Kinetic 854.61836 847.36454 851.63435 2.16199 8.51111 -1.51565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2219984 -3.1068904 -3.2925472 -0.2508056 -0.1959058 0.0670047
in kB -0.4301844 -0.4148158 -0.4396037 -0.0334862 -0.0261563 0.0089461
external PRESSURE = -0.4282013 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.414E+02 0.593E+01 0.156E+02 0.461E+02 -.600E+01 -.148E+02 -.469E+01 0.700E-01 -.867E+00 -.302E-03 -.352E-03 0.152E-03
-.605E+02 0.383E+02 0.125E+03 0.581E+02 -.405E+02 -.124E+03 0.240E+01 0.219E+01 -.137E+01 0.183E-04 -.277E-03 -.237E-03
-.102E+03 -.161E+03 0.751E+02 0.103E+03 0.162E+03 -.749E+02 -.635E+00 -.843E+00 -.271E+00 -.614E-04 0.120E-04 -.430E-03
0.733E+02 0.200E+03 -.707E+02 -.748E+02 -.205E+03 0.742E+02 0.155E+01 0.568E+01 -.344E+01 -.572E-04 -.571E-03 0.409E-03
0.154E+02 -.819E+00 0.135E+01 -.154E+02 0.884E+00 -.135E+01 -.579E-01 -.797E-01 0.174E-01 0.446E-03 0.567E-03 -.120E-03
0.190E+03 -.121E+03 0.252E+02 -.195E+03 0.123E+03 -.275E+02 0.563E+01 -.231E+01 0.235E+01 0.313E-03 -.477E-03 0.650E-03
-.263E+02 0.365E+02 0.693E+02 0.274E+02 -.400E+02 -.736E+02 -.115E+01 0.346E+01 0.431E+01 0.136E-04 -.865E-04 -.527E-04
-.364E+02 -.406E+02 0.573E+02 0.387E+02 0.430E+02 -.619E+02 -.233E+01 -.233E+01 0.466E+01 -.243E-04 0.217E-05 -.874E-04
-.163E+02 -.638E+02 -.318E+02 0.157E+02 0.672E+02 0.364E+02 0.612E+00 -.340E+01 -.463E+01 -.230E-04 0.295E-05 -.805E-04
-.390E+02 0.720E+02 -.950E+01 0.433E+02 -.756E+02 0.972E+01 -.428E+01 0.364E+01 -.199E+00 -.123E-04 -.712E-04 0.243E-04
0.300E+02 0.175E+02 -.718E+02 -.314E+02 -.162E+02 0.770E+02 0.144E+01 -.131E+01 -.521E+01 0.456E-05 -.414E-04 0.118E-03
0.602E+02 0.543E+02 0.213E+02 -.646E+02 -.569E+02 -.237E+02 0.442E+01 0.255E+01 0.243E+01 0.525E-04 -.767E-04 0.507E-04
-.341E+02 0.311E+02 -.176E+01 0.387E+02 -.347E+02 0.202E+01 -.457E+01 0.359E+01 -.252E+00 -.947E-05 0.218E-03 -.297E-04
0.248E+02 -.101E+02 0.444E+02 -.273E+02 0.113E+02 -.496E+02 0.250E+01 -.117E+01 0.512E+01 0.166E-03 0.106E-03 0.101E-03
0.222E+02 -.197E+02 -.419E+02 -.244E+02 0.220E+02 0.468E+02 0.217E+01 -.228E+01 -.488E+01 0.156E-03 0.784E-04 -.143E-03
0.774E+02 0.230E+02 0.118E+01 -.814E+02 -.269E+02 -.128E+01 0.401E+01 0.388E+01 0.108E+00 0.750E-04 -.112E-03 0.162E-03
0.429E+02 -.656E+02 -.355E+02 -.446E+02 0.700E+02 0.386E+02 0.176E+01 -.438E+01 -.313E+01 0.592E-04 -.118E-03 0.120E-03
0.222E+02 -.428E+02 0.635E+02 -.214E+02 0.446E+02 -.687E+02 -.823E+00 -.179E+01 0.518E+01 0.692E-04 -.542E-04 0.598E-04
0.862E+02 0.111E+03 0.174E+03 -.957E+02 -.105E+03 -.205E+03 0.946E+01 -.561E+01 0.317E+02 0.154E-04 -.803E-03 0.226E-03
-.269E+03 0.766E+02 -.180E+03 0.299E+03 -.827E+02 0.196E+03 -.299E+02 0.608E+01 -.165E+02 -.831E-03 -.865E-03 0.520E-03
0.795E+01 -.136E+03 -.215E+03 0.671E+01 0.146E+03 0.246E+03 -.146E+02 -.100E+02 -.310E+02 -.216E-03 -.590E-03 0.871E-03
-----------------------------------------------------------------------------------------------
0.271E+02 0.440E+01 0.159E+02 -.426E-13 0.568E-13 -.284E-13 -.271E+02 -.439E+01 -.159E+02 -.149E-03 -.351E-02 0.228E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08431 10.10885 10.65969 -0.009154 0.008831 -0.025074
6.97165 10.81092 9.15848 -0.001596 0.005237 0.017010
7.37259 12.09530 9.13669 0.009122 -0.049053 -0.001366
4.77535 7.72268 10.94014 0.010891 -0.027940 0.011124
24.49514 10.00646 9.66317 -0.030468 -0.014766 0.016411
3.95496 11.75513 10.81709 -0.044964 0.026155 -0.008181
7.19532 10.14490 8.31623 -0.017414 0.010345 0.030127
7.81913 12.54419 8.24380 0.019245 0.027434 -0.014594
7.25427 12.74590 10.00873 -0.010229 0.004774 -0.035887
5.61565 7.01039 10.97880 -0.016756 0.006162 0.020672
4.49445 7.99667 11.97218 0.015414 0.015556 -0.030184
3.91390 7.23097 10.46456 0.018283 0.021427 -0.023605
25.34864 9.33556 9.71026 0.032577 -0.012570 -0.001932
24.02772 10.22520 8.70681 -0.006051 0.013546 -0.029944
24.08862 10.43309 10.57693 0.002229 0.012180 0.006432
3.16423 10.98597 10.79813 0.028848 0.006242 0.010491
3.61385 12.60542 11.42466 -0.016607 -0.004319 0.005705
4.12792 12.10715 9.78415 -0.035649 0.009951 0.020876
5.12497 8.86497 10.15482 0.042453 -0.010483 0.022559
7.42624 9.77137 11.50238 -0.002248 -0.061656 0.012820
5.15889 11.25804 11.40328 0.012075 0.012948 -0.003461
-----------------------------------------------------------------------------------
total drift: -0.000065 0.007681 0.025332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5044719253 eV
energy without entropy= -112.5020602847 energy(sigma->0) = -112.50366805
d Force = 0.8510785E-03[ 0.447E-03, 0.126E-02] d Energy = 0.8873906E-03-0.363E-04
d Force =-0.7679441E+00[-0.761E+00,-0.775E+00] d Ewald =-0.7679483E+00 0.427E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000887 1 .order -0.000851 -0.001255 -0.000447
(g-gl).g = 0.263E-02 g.g = 0.273E-02 gl.gl = 0.493E-02
g(Force) = 0.273E-02 g(Stress)= 0.000E+00 ortho =-0.705E-04
gamma = 0.53291
trial = 0.46593
opt step = 0.72377 (harmonic = 0.72377) maximal distance =0.00685779
next E = -112.504559 (d E = -0.00097)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5588605E-04 (-0.1025376E-01)
number of electron 53.9999950 magnetization 1.9065437
augmentation part 2.4018907 magnetization 0.2061459
free energy = -0.112504407113E+03 energy without entropy= -0.112502139788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4980004E-04 (-0.2073020E-03)
number of electron 53.9999950 magnetization 1.9065329
augmentation part 2.4021195 magnetization 0.2076103
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7967
0.7967
free energy = -0.112504456913E+03 energy without entropy= -0.112501960152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3969155E-04 (-0.9821690E-05)
number of electron 53.9999950 magnetization 1.9067737
augmentation part 2.4016208 magnetization 0.2032513
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7035
0.8268 0.5803
free energy = -0.112504496604E+03 energy without entropy= -0.112502699002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1672908E-04 (-0.5065716E-05)
number of electron 53.9999950 magnetization 1.9068025
augmentation part 2.4021459 magnetization 0.2097462
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
1.7605 0.7583 0.3576
free energy = -0.112504513334E+03 energy without entropy= -0.112501746799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4397664E-05 (-0.2581980E-05)
number of electron 53.9999950 magnetization 1.9068025
augmentation part 2.4021459 magnetization 0.2097462
free energy = -0.112504517731E+03 energy without entropy= -0.112501663390E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6946 2 -59.1078 3 -59.3905 4 -59.6256 5 -58.9517
6 -59.5785 7 -42.4250 8 -42.5475 9 -42.4198 10 -41.8092
11 -41.9180 12 -41.9022 13 -42.4461 14 -42.4424 15 -42.4308
16 -41.8125 17 -41.8743 18 -41.8630 19 -80.4083 20 -79.7380
21 -80.3414
E-fermi : -5.6306 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 -25.3725 1.00000
2 -24.8461 1.00000
3 -23.2025 1.00000
4 -19.3045 1.00000
5 -17.1879 1.00000
6 -16.9434 1.00000
7 -16.6647 1.00000
8 -14.5356 1.00000
9 -12.8208 1.00000
10 -11.8872 1.00000
11 -11.5898 1.00000
12 -10.9521 1.00000
13 -10.8976 1.00000
14 -10.6218 1.00000
15 -10.5117 1.00000
16 -10.5041 1.00000
17 -10.5020 1.00000
18 -10.2655 1.00000
19 -9.3041 1.00000
20 -8.4196 1.00000
21 -7.9853 1.00000
22 -7.6421 1.00000
23 -7.3482 1.00000
24 -6.9362 1.00000
25 -6.8100 1.00000
26 -6.6415 1.00000
27 -6.3891 1.00000
28 -5.7661 0.95187
29 -1.8869 -0.00000
30 -0.5818 -0.00000
31 -0.4740 -0.00000
32 -0.1777 0.00000
33 -0.0826 0.00000
34 0.1235 0.00000
35 0.1552 0.00000
36 0.2270 0.00000
37 0.2879 0.00000
38 0.3004 0.00000
39 0.3187 0.00000
40 0.3591 0.00000
41 0.3969 0.00000
42 0.4629 0.00000
43 0.4999 0.00000
44 0.5280 0.00000
45 0.5741 0.00000
46 0.5847 0.00000
47 0.6072 0.00000
48 0.6334 0.00000
49 0.6621 0.00000
50 0.6803 0.00000
51 0.7329 0.00000
52 0.7643 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3448 1.00000
2 -24.8328 1.00000
3 -22.2289 1.00000
4 -19.1325 1.00000
5 -16.9280 1.00000
6 -16.6597 1.00000
7 -16.2504 1.00000
8 -14.4019 1.00000
9 -12.7729 1.00000
10 -11.8370 1.00000
11 -11.5284 1.00000
12 -10.9289 1.00000
13 -10.8792 1.00000
14 -10.6051 1.00000
15 -10.4973 1.00000
16 -10.2759 1.00000
17 -10.2662 1.00000
18 -10.1701 1.00000
19 -8.9276 1.00000
20 -8.0257 1.00000
21 -7.7073 1.00000
22 -7.3431 1.00000
23 -7.1815 1.00000
24 -6.7129 1.00000
25 -6.6345 1.00000
26 -6.2512 1.00005
27 -5.4950 0.04808
28 -3.1558 -0.00000
29 -1.6169 -0.00000
30 -0.5065 -0.00000
31 -0.3303 -0.00000
32 -0.1706 0.00000
33 -0.0732 0.00000
34 0.1151 0.00000
35 0.1474 0.00000
36 0.2089 0.00000
37 0.2830 0.00000
38 0.3105 0.00000
39 0.3383 0.00000
40 0.3659 0.00000
41 0.3877 0.00000
42 0.4477 0.00000
43 0.4719 0.00000
44 0.5208 0.00000
45 0.5362 0.00000
46 0.5656 0.00000
47 0.5716 0.00000
48 0.6356 0.00000
49 0.6662 0.00000
50 0.6701 0.00000
51 0.7256 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
19.633 27.399 -0.000 -0.001 -0.013 -0.001 -0.002 -0.025
27.399 38.242 -0.000 -0.001 -0.018 -0.001 -0.002 -0.034
-0.000 -0.000 4.355 0.000 -0.000 8.124 0.001 -0.000
-0.001 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.018 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.001 -0.001 8.124 0.001 -0.000 15.166 0.001 -0.000
-0.002 -0.002 0.001 8.126 0.002 0.001 15.169 0.004
-0.025 -0.034 -0.000 0.002 8.125 -0.000 0.004 15.167
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.001 0.001 -0.012 -0.002 0.001 -0.022
27.403 38.248 -0.001 0.001 -0.017 -0.002 0.002 -0.031
-0.001 -0.001 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.129
-0.002 -0.002 8.127 0.002 -0.000 15.170 0.003 -0.000
0.001 0.002 0.002 8.126 0.003 0.003 15.170 0.005
-0.022 -0.031 -0.000 0.003 8.129 -0.000 0.005 15.174
total augmentation occupancy for first ion, spin component: 1
11.921 -6.194 -0.312 0.838 0.033 0.142 -0.378 -0.018
-6.194 3.414 0.224 -0.579 0.072 -0.096 0.250 -0.014
-0.312 0.224 5.416 0.620 -0.151 -1.725 -0.288 0.064
0.838 -0.579 0.620 4.722 0.534 -0.287 -1.427 -0.239
0.033 0.072 -0.151 0.534 6.429 0.065 -0.240 -2.107
0.142 -0.096 -1.725 -0.287 0.065 0.575 0.119 -0.029
-0.378 0.250 -0.288 -1.427 -0.240 0.119 0.453 0.104
-0.018 -0.014 0.064 -0.239 -2.107 -0.029 0.104 0.721
total augmentation occupancy for first ion, spin component: 2
0.032 -0.024 0.010 -0.018 0.029 -0.003 0.006 -0.015
-0.024 0.014 -0.002 0.001 -0.033 0.001 -0.002 0.012
0.010 -0.002 -0.004 -0.012 -0.002 -0.002 0.004 -0.000
-0.018 0.001 -0.012 0.026 0.007 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 -0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 978.26346 1843.56874 845.37577 106.21783 -197.82296 -164.04258
Hartree 1625.42420 2378.22499 1581.79849 99.00822 -167.46747 -143.95483
E(xc) -214.86390 -214.14437 -214.41011 -0.10179 0.12282 -0.05458
Local -3175.72330 -4783.81727 -2991.84556 -207.44804 358.99808 309.00357
n-local -86.06357 -89.74707 -91.33604 -0.07279 -3.73901 0.73291
augment 14.27526 14.46014 14.48692 -0.10813 1.26791 -0.01633
Kinetic 854.59757 847.40479 851.76371 2.20309 8.44316 -1.58543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1461312 -3.1059072 -3.2226654 -0.3016162 -0.1974669 0.0827319
in kB -0.4200550 -0.4146845 -0.4302735 -0.0402702 -0.0263647 0.0110459
external PRESSURE = -0.4216710 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.410E+02 0.601E+01 0.153E+02 0.458E+02 -.608E+01 -.145E+02 -.478E+01 0.716E-01 -.871E+00 -.201E-01 0.360E-02 -.630E-02
-.606E+02 0.383E+02 0.125E+03 0.582E+02 -.404E+02 -.124E+03 0.241E+01 0.220E+01 -.138E+01 -.891E-04 0.711E-03 -.116E-01
-.102E+03 -.161E+03 0.753E+02 0.103E+03 0.162E+03 -.750E+02 -.649E+00 -.855E+00 -.279E+00 0.230E-02 0.799E-02 -.448E-02
0.733E+02 0.200E+03 -.706E+02 -.748E+02 -.205E+03 0.741E+02 0.155E+01 0.568E+01 -.345E+01 -.695E-02 -.641E-02 0.685E-03
0.156E+02 -.621E+00 0.130E+01 -.156E+02 0.680E+00 -.129E+01 -.511E-01 -.569E-01 0.261E-01 0.162E-03 0.403E-03 -.322E-03
0.190E+03 -.121E+03 0.251E+02 -.196E+03 0.123E+03 -.275E+02 0.563E+01 -.230E+01 0.232E+01 -.159E-02 0.100E-02 0.397E-02
-.263E+02 0.366E+02 0.693E+02 0.275E+02 -.401E+02 -.736E+02 -.115E+01 0.347E+01 0.430E+01 0.310E-03 -.739E-03 -.299E-02
-.363E+02 -.406E+02 0.574E+02 0.386E+02 0.430E+02 -.620E+02 -.231E+01 -.232E+01 0.467E+01 0.103E-02 0.181E-02 -.174E-02
-.163E+02 -.638E+02 -.318E+02 0.156E+02 0.672E+02 0.364E+02 0.619E+00 -.341E+01 -.463E+01 0.299E-04 0.263E-02 0.579E-03
-.391E+02 0.720E+02 -.948E+01 0.433E+02 -.756E+02 0.971E+01 -.429E+01 0.364E+01 -.197E+00 -.169E-02 -.159E-02 -.700E-04
0.301E+02 0.175E+02 -.718E+02 -.315E+02 -.162E+02 0.770E+02 0.145E+01 -.131E+01 -.522E+01 -.146E-02 -.116E-02 0.166E-03
0.602E+02 0.544E+02 0.214E+02 -.646E+02 -.569E+02 -.238E+02 0.442E+01 0.255E+01 0.244E+01 -.693E-03 -.658E-03 0.485E-03
-.341E+02 0.310E+02 -.177E+01 0.388E+02 -.347E+02 0.202E+01 -.458E+01 0.359E+01 -.253E+00 -.717E-02 0.568E-02 -.450E-03
0.248E+02 -.102E+02 0.444E+02 -.273E+02 0.114E+02 -.496E+02 0.250E+01 -.118E+01 0.513E+01 0.396E-02 -.174E-02 0.794E-02
0.222E+02 -.197E+02 -.419E+02 -.243E+02 0.220E+02 0.467E+02 0.216E+01 -.229E+01 -.488E+01 0.344E-02 -.346E-02 -.766E-02
0.773E+02 0.230E+02 0.119E+01 -.813E+02 -.269E+02 -.129E+01 0.401E+01 0.388E+01 0.113E+00 -.139E-02 0.103E-03 0.418E-03
0.429E+02 -.656E+02 -.355E+02 -.447E+02 0.700E+02 0.386E+02 0.176E+01 -.438E+01 -.313E+01 -.502E-03 0.491E-03 0.543E-03
0.223E+02 -.428E+02 0.635E+02 -.216E+02 0.446E+02 -.686E+02 -.807E+00 -.179E+01 0.516E+01 -.759E-03 0.571E-03 -.948E-04
0.863E+02 0.110E+03 0.174E+03 -.958E+02 -.105E+03 -.205E+03 0.948E+01 -.565E+01 0.317E+02 -.158E-01 -.134E-01 -.352E-02
-.269E+03 0.766E+02 -.180E+03 0.299E+03 -.828E+02 0.196E+03 -.300E+02 0.608E+01 -.165E+02 0.589E-02 0.312E-02 -.753E-02
0.757E+01 -.136E+03 -.215E+03 0.723E+01 0.146E+03 0.246E+03 -.147E+02 -.101E+02 -.309E+02 -.172E-01 0.939E-02 0.855E-02
-----------------------------------------------------------------------------------------------
0.274E+02 0.447E+01 0.159E+02 0.426E-13 0.284E-13 0.284E-13 -.273E+02 -.448E+01 -.158E+02 -.583E-01 0.837E-02 -.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08498 10.10962 10.66115 -0.039150 -0.001673 -0.040177
6.97299 10.80965 9.15981 0.006528 0.044275 0.014743
7.37361 12.09469 9.13634 -0.007334 -0.083596 -0.012481
4.77510 7.72298 10.93975 0.016308 -0.014763 -0.015134
24.49426 10.00504 9.66295 -0.038084 0.002590 0.036422
3.95488 11.75453 10.81873 -0.073208 0.041475 -0.054779
7.19667 10.14273 8.31867 -0.014694 0.005687 0.023538
7.81797 12.54283 8.24217 0.024377 0.028418 -0.016662
7.25435 12.74628 10.00695 -0.008885 0.012194 -0.024077
5.61570 7.01163 10.97805 -0.008887 -0.002063 0.024855
4.49318 7.99677 11.97070 0.009895 0.016951 -0.006839
3.91473 7.23152 10.46262 0.010476 0.015930 -0.024734
25.34883 9.33602 9.71008 0.043263 -0.023215 -0.002239
24.02803 10.22556 8.70668 -0.011671 0.014114 -0.041140
24.08881 10.43350 10.57686 0.005121 0.006624 -0.002459
3.16449 10.98447 10.79911 0.038467 0.011352 0.014761
3.61272 12.60433 11.42607 -0.019721 -0.000911 0.012232
4.12543 12.10807 9.78488 -0.035692 0.000140 0.043801
5.12461 8.86616 10.15520 0.052171 0.001550 0.030502
7.42713 9.77272 11.50132 0.011869 -0.067483 0.030241
5.15932 11.26001 11.40288 0.038852 -0.007595 0.009627
-----------------------------------------------------------------------------------
total drift: -0.001300 0.001088 0.026457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5045177312 eV
energy without entropy= -112.5016633896 energy(sigma->0) = -112.50356628
d Force = 0.1120084E-03[-0.234E-04, 0.247E-03] d Energy = 0.4580593E-04 0.662E-04
d Force =-0.4186775E+00[-0.416E+00,-0.421E+00] d Ewald =-0.4186783E+00 0.791E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2421221E-03 (-0.3556457E-01)
number of electron 53.9999950 magnetization 1.9071239
augmentation part 2.4019053 magnetization 0.2025229
free energy = -0.112504755456E+03 energy without entropy= -0.112503104560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2629454E-03 (-0.6783144E-03)
number of electron 53.9999950 magnetization 1.9070214
augmentation part 2.4028216 magnetization 0.2090408
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
0.6989
free energy = -0.112505018401E+03 energy without entropy= -0.112502354669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1913296E-03 (-0.3163287E-04)
number of electron 53.9999950 magnetization 1.9075006
augmentation part 2.4020678 magnetization 0.2007134
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8121
1.1027 0.5215
free energy = -0.112505209731E+03 energy without entropy= -0.112503866075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5015718E-06 (-0.1088532E-04)
number of electron 53.9999950 magnetization 1.9080224
augmentation part 2.4021848 magnetization 0.2035353
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
1.9965 0.7778 0.5531
free energy = -0.112505209229E+03 energy without entropy= -0.112503527362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7331339E-05 (-0.6463314E-05)
number of electron 53.9999950 magnetization 1.9080224
augmentation part 2.4021848 magnetization 0.2035353
free energy = -0.112505216560E+03 energy without entropy= -0.112501288486E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6956 2 -59.1071 3 -59.3904 4 -59.6261 5 -58.9375
6 -59.5797 7 -42.4282 8 -42.5383 9 -42.4159 10 -41.8256
11 -41.9310 12 -41.9114 13 -42.4260 14 -42.4252 15 -42.4257
16 -41.8238 17 -41.8829 18 -41.8729 19 -80.4098 20 -79.7407
21 -80.3446
E-fermi : -5.6222 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 -25.3723 1.00000
2 -24.8451 1.00000
3 -23.2053 1.00000
4 -19.3163 1.00000
5 -17.1725 1.00000
6 -16.9536 1.00000
7 -16.6748 1.00000
8 -14.5361 1.00000
9 -12.8231 1.00000
10 -11.8895 1.00000
11 -11.5912 1.00000
12 -10.9617 1.00000
13 -10.9026 1.00000
14 -10.6249 1.00000
15 -10.5123 1.00000
16 -10.4940 1.00000
17 -10.4927 1.00000
18 -10.2743 1.00000
19 -9.3023 1.00000
20 -8.4226 1.00000
21 -7.9942 1.00000
22 -7.6480 1.00000
23 -7.3530 1.00000
24 -6.9380 1.00000
25 -6.8118 1.00000
26 -6.6415 1.00000
27 -6.3950 1.00000
28 -5.7556 0.94793
29 -1.8776 -0.00000
30 -0.5619 -0.00000
31 -0.4623 -0.00000
32 -0.1733 0.00000
33 -0.0811 0.00000
34 0.1203 0.00000
35 0.1520 0.00000
36 0.2289 0.00000
37 0.2859 0.00000
38 0.3222 0.00000
39 0.3328 0.00000
40 0.3547 0.00000
41 0.3992 0.00000
42 0.4734 0.00000
43 0.5057 0.00000
44 0.5351 0.00000
45 0.5741 0.00000
46 0.5884 0.00000
47 0.6091 0.00000
48 0.6291 0.00000
49 0.6584 0.00000
50 0.6688 0.00000
51 0.7304 0.00000
52 0.7626 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3446 1.00000
2 -24.8319 1.00000
3 -22.2310 1.00000
4 -19.1430 1.00000
5 -16.9382 1.00000
6 -16.6699 1.00000
7 -16.2327 1.00000
8 -14.4010 1.00000
9 -12.7748 1.00000
10 -11.8391 1.00000
11 -11.5287 1.00000
12 -10.9381 1.00000
13 -10.8843 1.00000
14 -10.6084 1.00000
15 -10.5051 1.00000
16 -10.2577 1.00000
17 -10.2566 1.00000
18 -10.1776 1.00000
19 -8.9247 1.00000
20 -8.0302 1.00000
21 -7.7137 1.00000
22 -7.3517 1.00000
23 -7.1851 1.00000
24 -6.7164 1.00000
25 -6.6388 1.00000
26 -6.2559 1.00004
27 -5.4887 0.05204
28 -3.1419 -0.00000
29 -1.6069 -0.00000
30 -0.5177 -0.00000
31 -0.3492 -0.00000
32 -0.1805 0.00000
33 -0.0842 0.00000
34 0.1096 0.00000
35 0.1518 0.00000
36 0.2042 0.00000
37 0.2755 0.00000
38 0.2844 0.00000
39 0.3269 0.00000
40 0.3571 0.00000
41 0.3809 0.00000
42 0.4348 0.00000
43 0.4660 0.00000
44 0.5073 0.00000
45 0.5301 0.00000
46 0.5584 0.00000
47 0.5706 0.00000
48 0.6416 0.00000
49 0.6669 0.00000
50 0.6753 0.00000
51 0.7153 0.00000
52 0.7336 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.634 27.400 -0.000 -0.001 -0.013 -0.000 -0.002 -0.025
27.400 38.243 -0.000 -0.001 -0.018 -0.001 -0.002 -0.034
-0.000 -0.000 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.125
-0.000 -0.001 8.124 0.001 0.000 15.166 0.001 0.000
-0.002 -0.002 0.001 8.126 0.002 0.001 15.169 0.004
-0.025 -0.034 0.000 0.002 8.125 0.000 0.004 15.167
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.001 0.001 -0.012 -0.002 0.001 -0.023
27.404 38.248 -0.001 0.001 -0.017 -0.002 0.002 -0.031
-0.001 -0.001 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.129
-0.002 -0.002 8.127 0.002 -0.000 15.170 0.003 -0.000
0.001 0.002 0.002 8.126 0.003 0.003 15.170 0.005
-0.023 -0.031 -0.000 0.003 8.129 -0.000 0.005 15.174
total augmentation occupancy for first ion, spin component: 1
11.938 -6.204 -0.313 0.827 0.033 0.142 -0.373 -0.019
-6.204 3.420 0.224 -0.572 0.072 -0.096 0.247 -0.014
-0.313 0.224 5.429 0.624 -0.151 -1.730 -0.289 0.064
0.827 -0.572 0.624 4.718 0.532 -0.289 -1.426 -0.239
0.033 0.072 -0.151 0.532 6.440 0.065 -0.240 -2.111
0.142 -0.096 -1.730 -0.289 0.065 0.576 0.120 -0.029
-0.373 0.247 -0.289 -1.426 -0.240 0.120 0.452 0.104
-0.019 -0.014 0.064 -0.239 -2.111 -0.029 0.104 0.722
total augmentation occupancy for first ion, spin component: 2
0.033 -0.024 0.010 -0.019 0.029 -0.003 0.006 -0.015
-0.024 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.013
0.010 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 -0.000
-0.019 0.001 -0.012 0.027 0.007 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.013 -0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 980.30631 1843.90331 843.54571 106.21804 -196.90749 -164.77026
Hartree 1627.23273 2378.21421 1581.30716 98.89670 -166.99186 -144.43094
E(xc) -214.88056 -214.15820 -214.43090 -0.10170 0.12308 -0.05473
Local -3179.57816 -4783.88263 -2989.67314 -207.26962 357.75005 310.20962
n-local -86.05216 -89.74677 -91.38717 -0.06939 -3.71727 0.73642
augment 14.27973 14.46316 14.50272 -0.10500 1.25922 -0.02251
Kinetic 854.65107 847.37710 852.07627 2.20465 8.34606 -1.65207
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0968943 -2.8856652 -3.1151976 -0.2263189 -0.1382023 0.0155384
in kB -0.4134812 -0.3852789 -0.4159249 -0.0302169 -0.0184521 0.0020746
external PRESSURE = -0.4048950 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.407E+02 0.593E+01 0.147E+02 0.455E+02 -.602E+01 -.139E+02 -.479E+01 0.800E-01 -.826E+00 -.742E-01 0.561E-02 -.237E-01
-.608E+02 0.385E+02 0.125E+03 0.584E+02 -.407E+02 -.124E+03 0.241E+01 0.217E+01 -.140E+01 -.466E-02 0.455E-02 -.453E-01
-.102E+03 -.161E+03 0.757E+02 0.103E+03 0.162E+03 -.754E+02 -.649E+00 -.793E+00 -.289E+00 0.658E-02 0.314E-01 -.182E-01
0.733E+02 0.200E+03 -.703E+02 -.748E+02 -.205E+03 0.737E+02 0.155E+01 0.571E+01 -.345E+01 -.282E-01 -.215E-01 -.243E-02
0.159E+02 -.109E+00 0.129E+01 -.159E+02 0.130E+00 -.129E+01 -.941E-02 -.365E-01 0.394E-03 -.159E-02 0.762E-03 0.589E-03
0.190E+03 -.120E+03 0.248E+02 -.196E+03 0.123E+03 -.271E+02 0.566E+01 -.228E+01 0.230E+01 -.287E-01 0.763E-02 0.445E-02
-.264E+02 0.368E+02 0.692E+02 0.275E+02 -.403E+02 -.735E+02 -.115E+01 0.349E+01 0.430E+01 0.773E-03 -.425E-02 -.117E-01
-.360E+02 -.406E+02 0.574E+02 0.383E+02 0.429E+02 -.621E+02 -.228E+01 -.232E+01 0.466E+01 0.300E-02 0.638E-02 -.746E-02
-.161E+02 -.640E+02 -.315E+02 0.155E+02 0.674E+02 0.361E+02 0.628E+00 -.343E+01 -.461E+01 -.418E-03 0.105E-01 0.196E-02
-.391E+02 0.720E+02 -.950E+01 0.435E+02 -.757E+02 0.973E+01 -.431E+01 0.364E+01 -.199E+00 -.581E-02 -.607E-02 -.101E-02
0.303E+02 0.175E+02 -.718E+02 -.317E+02 -.162E+02 0.771E+02 0.146E+01 -.133E+01 -.523E+01 -.683E-02 -.412E-02 0.284E-03
0.602E+02 0.544E+02 0.216E+02 -.646E+02 -.569E+02 -.241E+02 0.442E+01 0.254E+01 0.247E+01 -.378E-02 -.224E-02 0.129E-03
-.342E+02 0.308E+02 -.172E+01 0.388E+02 -.344E+02 0.197E+01 -.458E+01 0.355E+01 -.246E+00 -.289E-01 0.223E-01 -.146E-02
0.246E+02 -.103E+02 0.444E+02 -.271E+02 0.115E+02 -.495E+02 0.247E+01 -.120E+01 0.511E+01 0.153E-01 -.722E-02 0.320E-01
0.220E+02 -.198E+02 -.418E+02 -.242E+02 0.222E+02 0.467E+02 0.215E+01 -.231E+01 -.488E+01 0.133E-01 -.142E-01 -.304E-01
0.773E+02 0.232E+02 0.112E+01 -.812E+02 -.271E+02 -.121E+01 0.400E+01 0.390E+01 0.111E+00 -.626E-02 0.123E-02 0.236E-03
0.430E+02 -.655E+02 -.356E+02 -.448E+02 0.699E+02 0.388E+02 0.177E+01 -.438E+01 -.314E+01 -.479E-02 0.119E-02 0.375E-03
0.225E+02 -.429E+02 0.634E+02 -.217E+02 0.447E+02 -.686E+02 -.790E+00 -.181E+01 0.517E+01 -.664E-02 0.210E-02 -.518E-03
0.865E+02 0.110E+03 0.173E+03 -.959E+02 -.105E+03 -.205E+03 0.948E+01 -.566E+01 0.316E+02 -.657E-01 -.348E-01 -.174E-01
-.270E+03 0.767E+02 -.180E+03 0.300E+03 -.829E+02 0.196E+03 -.300E+02 0.609E+01 -.164E+02 0.217E-01 -.321E-02 0.236E-02
0.729E+01 -.137E+03 -.214E+03 0.758E+01 0.147E+03 0.245E+03 -.148E+02 -.103E+02 -.308E+02 -.688E-01 0.423E-01 0.156E-01
-----------------------------------------------------------------------------------------------
0.276E+02 0.458E+01 0.158E+02 -.355E-13 0.284E-13 -.853E-13 -.274E+02 -.463E+01 -.157E+02 -.275E+00 0.384E-01 -.102E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08527 10.11100 10.66286 -0.005002 -0.007183 -0.021038
6.97565 10.80841 9.16266 -0.016100 -0.038263 -0.005292
7.37532 12.09146 9.13539 0.016837 0.055191 -0.039839
4.77503 7.72319 10.93866 0.011110 0.032482 -0.041361
24.49168 10.00248 9.66345 -0.001837 -0.013258 -0.005541
3.95289 11.75444 10.82039 -0.032188 0.035407 -0.038965
7.19882 10.13884 8.32379 -0.012461 0.002274 0.017262
7.81642 12.54101 8.23873 0.017384 -0.000580 0.014614
7.25429 12.74729 10.00303 -0.004482 0.000176 -0.026491
5.61558 7.01388 10.97729 0.020448 -0.029444 0.029620
4.49109 7.99738 11.96779 0.000321 0.012003 0.025587
3.91652 7.23295 10.45841 -0.004481 0.004052 -0.028078
25.35026 9.33630 9.70969 0.014511 -0.005489 -0.001219
24.02832 10.22657 8.70543 -0.006055 0.007823 -0.019241
24.08930 10.43444 10.57669 -0.006535 0.013013 0.017455
3.16592 10.98198 10.80128 0.024066 -0.002680 0.017626
3.61013 12.60230 11.42898 -0.028173 0.011369 0.024232
4.11992 12.10980 9.78732 -0.025120 0.003427 0.025293
5.12524 8.86840 10.15669 0.040626 -0.011679 0.020809
7.42907 9.77354 11.50009 -0.013035 -0.063656 0.032731
5.16109 11.26347 11.40237 0.010166 -0.004984 0.001837
-----------------------------------------------------------------------------------
total drift: -0.009518 -0.011923 0.021597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5052165603 eV
energy without entropy= -112.5012884856 energy(sigma->0) = -112.50390720
d Force = 0.7969301E-03[ 0.326E-03, 0.127E-02] d Energy = 0.6988291E-03 0.981E-04
d Force =-0.5473820E+00[-0.538E+00,-0.557E+00] d Ewald =-0.5473813E+00-0.740E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000699 1 .order -0.000797 -0.001268 -0.000326
(g-gl).g = 0.253E-02 g.g = 0.253E-02 gl.gl = 0.273E-02
g(Force) = 0.253E-02 g(Stress)= 0.000E+00 ortho =-0.908E-04
gamma = 0.92475
trial = 0.51750
opt step = 0.69617 (harmonic = 0.69617) maximal distance =0.00689043
next E = -112.505371 (d E = -0.00085)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2147001E-04 (-0.4258638E-02)
number of electron 53.9999951 magnetization 1.9079495
augmentation part 2.4022798 magnetization 0.2056051
free energy = -0.112505230699E+03 energy without entropy= -0.112503215280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1316212E-03 (-0.7969156E-04)
number of electron 53.9999951 magnetization 1.9082010
augmentation part 2.4023040 magnetization 0.2042771
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8659
0.8659
free energy = -0.112505362320E+03 energy without entropy= -0.112503579271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2628518E-04 (-0.3443174E-05)
number of electron 53.9999951 magnetization 1.9082158
augmentation part 2.4025867 magnetization 0.2075270
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7488
0.9713 0.5264
free energy = -0.112505388605E+03 energy without entropy= -0.112503111660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1217038E-04 (-0.1990130E-05)
number of electron 53.9999951 magnetization 1.9084616
augmentation part 2.4022590 magnetization 0.2047105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
2.0340 0.7781 0.4039
free energy = -0.112505400776E+03 energy without entropy= -0.112503582934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 5) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2995246E-04 (-0.7282315E-06)
number of electron 53.9999951 magnetization 1.9086272
augmentation part 2.4022094 magnetization 0.2045222
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
2.2410 0.8254 0.5929 0.5929
free energy = -0.112505430728E+03 energy without entropy= -0.112503670082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2441654E-04 (-0.3728833E-06)
number of electron 53.9999951 magnetization 1.9086341
augmentation part 2.4024341 magnetization 0.2078466
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9907
2.3098 0.8362 0.8362 0.4857 0.4857
free energy = -0.112505455145E+03 energy without entropy= -0.112503190622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.9373719E-05 (-0.1180796E-06)
number of electron 53.9999951 magnetization 1.9086341
augmentation part 2.4024341 magnetization 0.2078466
free energy = -0.112505464519E+03 energy without entropy= -0.112503440212E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6930 2 -59.1042 3 -59.3877 4 -59.6282 5 -58.9444
6 -59.5812 7 -42.4271 8 -42.5328 9 -42.4123 10 -41.8325
11 -41.9368 12 -41.9161 13 -42.4229 14 -42.4231 15 -42.4281
16 -41.8287 17 -41.8866 18 -41.8764 19 -80.4100 20 -79.7314
21 -80.3463
E-fermi : -5.6200 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 -25.3720 1.00000
2 -24.8448 1.00000
3 -23.1974 1.00000
4 -19.3176 1.00000
5 -17.1725 1.00000
6 -16.9578 1.00000
7 -16.6789 1.00000
8 -14.5337 1.00000
9 -12.8232 1.00000
10 -11.8892 1.00000
11 -11.5909 1.00000
12 -10.9648 1.00000
13 -10.9047 1.00000
14 -10.6262 1.00000
15 -10.5158 1.00000
16 -10.4957 1.00000
17 -10.4917 1.00000
18 -10.2755 1.00000
19 -9.2963 1.00000
20 -8.4181 1.00000
21 -7.9943 1.00000
22 -7.6488 1.00000
23 -7.3520 1.00000
24 -6.9356 1.00000
25 -6.8081 1.00000
26 -6.6396 1.00000
27 -6.3958 1.00000
28 -5.7572 0.95496
29 -1.8723 -0.00000
30 -0.5851 -0.00000
31 -0.4801 -0.00000
32 -0.1866 0.00000
33 -0.0953 0.00000
34 0.1223 0.00000
35 0.1518 0.00000
36 0.2285 0.00000
37 0.2978 0.00000
38 0.3043 0.00000
39 0.3224 0.00000
40 0.3659 0.00000
41 0.3972 0.00000
42 0.4621 0.00000
43 0.5039 0.00000
44 0.5314 0.00000
45 0.5780 0.00000
46 0.5947 0.00000
47 0.6264 0.00000
48 0.6482 0.00000
49 0.6643 0.00000
50 0.6758 0.00000
51 0.7410 0.00000
52 0.7701 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3445 1.00000
2 -24.8317 1.00000
3 -22.2257 1.00000
4 -19.1443 1.00000
5 -16.9424 1.00000
6 -16.6740 1.00000
7 -16.2340 1.00000
8 -14.3985 1.00000
9 -12.7751 1.00000
10 -11.8392 1.00000
11 -11.5279 1.00000
12 -10.9413 1.00000
13 -10.8866 1.00000
14 -10.6098 1.00000
15 -10.5085 1.00000
16 -10.2599 1.00000
17 -10.2562 1.00000
18 -10.1785 1.00000
19 -8.9201 1.00000
20 -8.0297 1.00000
21 -7.7152 1.00000
22 -7.3525 1.00000
23 -7.1839 1.00000
24 -6.7168 1.00000
25 -6.6389 1.00000
26 -6.2542 1.00003
27 -5.4827 0.04500
28 -3.1445 -0.00000
29 -1.6011 -0.00000
30 -0.5153 -0.00000
31 -0.3177 -0.00000
32 -0.1779 0.00000
33 -0.0849 0.00000
34 0.1025 0.00000
35 0.1458 0.00000
36 0.2003 0.00000
37 0.2648 0.00000
38 0.3113 0.00000
39 0.3240 0.00000
40 0.3491 0.00000
41 0.3769 0.00000
42 0.4278 0.00000
43 0.4579 0.00000
44 0.5072 0.00000
45 0.5250 0.00000
46 0.5495 0.00000
47 0.5523 0.00000
48 0.6276 0.00000
49 0.6535 0.00000
50 0.6575 0.00000
51 0.7095 0.00000
52 0.7247 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 -0.000 -0.001 -0.013 -0.000 -0.002 -0.025
27.399 38.242 -0.000 -0.001 -0.018 -0.001 -0.002 -0.035
-0.000 -0.000 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.125
-0.000 -0.001 8.124 0.001 0.000 15.166 0.001 0.000
-0.002 -0.002 0.001 8.126 0.002 0.001 15.169 0.004
-0.025 -0.035 0.000 0.002 8.125 0.000 0.004 15.167
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.001 0.001 -0.012 -0.002 0.001 -0.023
27.403 38.248 -0.001 0.001 -0.017 -0.002 0.002 -0.032
-0.001 -0.001 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.129
-0.002 -0.002 8.127 0.002 -0.000 15.170 0.003 -0.000
0.001 0.002 0.002 8.126 0.003 0.003 15.170 0.005
-0.023 -0.032 -0.000 0.003 8.129 -0.000 0.005 15.174
total augmentation occupancy for first ion, spin component: 1
11.944 -6.208 -0.314 0.822 0.033 0.143 -0.371 -0.019
-6.208 3.422 0.225 -0.569 0.073 -0.097 0.246 -0.014
-0.314 0.225 5.433 0.626 -0.151 -1.732 -0.290 0.064
0.822 -0.569 0.626 4.716 0.531 -0.289 -1.425 -0.238
0.033 0.073 -0.151 0.531 6.444 0.064 -0.239 -2.113
0.143 -0.097 -1.732 -0.289 0.064 0.577 0.120 -0.029
-0.371 0.246 -0.290 -1.425 -0.239 0.120 0.452 0.103
-0.019 -0.014 0.064 -0.238 -2.113 -0.029 0.103 0.723
total augmentation occupancy for first ion, spin component: 2
0.033 -0.025 0.010 -0.019 0.029 -0.003 0.006 -0.015
-0.025 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.013
0.010 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 -0.000
-0.019 0.001 -0.012 0.027 0.007 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.013 -0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 981.00903 1844.01789 842.91301 106.21909 -196.59291 -165.02232
Hartree 1627.76210 2377.56664 1580.42599 98.86379 -166.64917 -144.65628
E(xc) -214.88475 -214.16160 -214.43551 -0.10178 0.12277 -0.05503
Local -3180.85977 -4783.39571 -2988.16084 -207.25304 357.05421 310.69107
n-local -86.04618 -89.75457 -91.36750 -0.08111 -3.72269 0.73090
augment 14.26930 14.45036 14.48717 -0.10632 1.26194 -0.02031
Kinetic 854.66695 847.39887 852.02159 2.26458 8.36836 -1.65026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1391704 -2.9339826 -3.1719458 -0.1948001 -0.1574915 0.0177676
in kB -0.4191256 -0.3917300 -0.4235016 -0.0260087 -0.0210274 0.0023722
external PRESSURE = -0.4114524 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.406E+02 0.590E+01 0.145E+02 0.454E+02 -.600E+01 -.137E+02 -.479E+01 0.893E-01 -.821E+00 -.234E-02 -.120E-02 0.790E-03
-.609E+02 0.386E+02 0.125E+03 0.584E+02 -.408E+02 -.124E+03 0.242E+01 0.215E+01 -.138E+01 0.725E-04 -.105E-02 0.585E-03
-.102E+03 -.161E+03 0.758E+02 0.103E+03 0.162E+03 -.755E+02 -.650E+00 -.769E+00 -.292E+00 -.497E-03 -.848E-03 -.195E-03
0.733E+02 0.200E+03 -.702E+02 -.749E+02 -.205E+03 0.736E+02 0.155E+01 0.572E+01 -.345E+01 -.107E-02 -.724E-03 0.182E-03
0.160E+02 0.686E-01 0.128E+01 -.160E+02 -.589E-01 -.129E+01 0.425E-02 -.292E-01 -.720E-02 0.461E-03 0.877E-03 0.162E-03
0.190E+03 -.120E+03 0.247E+02 -.196E+03 0.122E+03 -.270E+02 0.567E+01 -.227E+01 0.230E+01 -.146E-02 -.117E-02 0.134E-02
-.264E+02 0.369E+02 0.692E+02 0.275E+02 -.404E+02 -.735E+02 -.115E+01 0.349E+01 0.429E+01 -.104E-03 -.351E-03 -.201E-04
-.360E+02 -.406E+02 0.575E+02 0.382E+02 0.429E+02 -.621E+02 -.227E+01 -.232E+01 0.465E+01 -.947E-04 0.668E-04 -.222E-03
-.161E+02 -.641E+02 -.315E+02 0.155E+02 0.675E+02 0.360E+02 0.631E+00 -.344E+01 -.460E+01 -.250E-03 0.225E-04 0.814E-04
-.392E+02 0.720E+02 -.950E+01 0.435E+02 -.757E+02 0.974E+01 -.432E+01 0.365E+01 -.199E+00 -.438E-03 0.249E-04 -.437E-04
0.303E+02 0.175E+02 -.718E+02 -.318E+02 -.162E+02 0.771E+02 0.147E+01 -.133E+01 -.524E+01 -.138E-03 -.498E-04 -.166E-03
0.601E+02 0.544E+02 0.217E+02 -.646E+02 -.569E+02 -.242E+02 0.442E+01 0.254E+01 0.247E+01 0.109E-03 0.916E-04 0.129E-03
-.342E+02 0.308E+02 -.171E+01 0.388E+02 -.343E+02 0.195E+01 -.458E+01 0.354E+01 -.244E+00 0.116E-03 0.305E-03 -.129E-06
0.246E+02 -.103E+02 0.444E+02 -.270E+02 0.115E+02 -.495E+02 0.247E+01 -.120E+01 0.511E+01 0.247E-03 0.192E-03 0.150E-03
0.220E+02 -.199E+02 -.419E+02 -.242E+02 0.222E+02 0.467E+02 0.215E+01 -.232E+01 -.488E+01 0.259E-03 0.142E-03 -.176E-03
0.772E+02 0.233E+02 0.110E+01 -.812E+02 -.272E+02 -.119E+01 0.400E+01 0.391E+01 0.111E+00 -.928E-04 -.912E-04 0.196E-03
0.431E+02 -.655E+02 -.357E+02 -.449E+02 0.699E+02 0.388E+02 0.177E+01 -.438E+01 -.315E+01 -.231E-03 -.375E-03 0.361E-04
0.225E+02 -.429E+02 0.634E+02 -.218E+02 0.447E+02 -.686E+02 -.785E+00 -.181E+01 0.517E+01 -.403E-03 -.172E-03 0.153E-03
0.865E+02 0.110E+03 0.173E+03 -.959E+02 -.105E+03 -.205E+03 0.947E+01 -.567E+01 0.316E+02 -.216E-02 -.117E-02 0.220E-02
-.270E+03 0.768E+02 -.180E+03 0.300E+03 -.829E+02 0.196E+03 -.300E+02 0.609E+01 -.163E+02 -.200E-02 -.544E-03 -.196E-02
0.711E+01 -.137E+03 -.214E+03 0.770E+01 0.147E+03 0.245E+03 -.148E+02 -.103E+02 -.308E+02 -.233E-02 0.934E-04 0.141E-02
-----------------------------------------------------------------------------------------------
0.274E+02 0.467E+01 0.157E+02 0.426E-13 0.000E+00 -.568E-13 -.273E+02 -.467E+01 -.157E+02 -.123E-01 -.592E-02 0.464E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08536 10.11147 10.66345 -0.026964 -0.005960 -0.024701
6.97657 10.80798 9.16364 -0.016342 -0.074559 -0.009671
7.37591 12.09034 9.13506 0.027130 0.107500 -0.045639
4.77501 7.72325 10.93828 0.009178 0.049244 -0.051100
24.49079 10.00159 9.66362 0.010554 -0.018571 -0.019664
3.95221 11.75441 10.82096 -0.019842 0.031647 -0.031824
7.19956 10.13750 8.32556 -0.010752 -0.003139 0.015058
7.81588 12.54038 8.23754 0.013207 -0.009904 0.021621
7.25426 12.74764 10.00168 -0.002021 -0.003779 -0.025151
5.61553 7.01466 10.97702 0.029424 -0.039320 0.031033
4.49036 7.99759 11.96679 -0.003644 0.009415 0.035829
3.91714 7.23345 10.45695 -0.009813 -0.000528 -0.029364
25.35075 9.33639 9.70955 -0.014172 0.013490 -0.001973
24.02842 10.22692 8.70499 0.004629 0.000039 0.008075
24.08947 10.43477 10.57663 -0.003123 0.005401 0.005311
3.16642 10.98112 10.80203 0.018473 -0.008197 0.018915
3.60924 12.60159 11.42998 -0.032115 0.014426 0.028469
4.11802 12.11039 9.78817 -0.022799 0.003847 0.018878
5.12545 8.86918 10.15720 0.035350 -0.013101 0.018671
7.42975 9.77382 11.49967 0.011382 -0.063674 0.038344
5.16170 11.26467 11.40220 0.002261 0.005723 -0.001120
-----------------------------------------------------------------------------------
total drift: 0.002092 -0.000037 0.024042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5054645185 eV
energy without entropy= -112.5034402121 energy(sigma->0) = -112.50478975
d Force = 0.7299200E-04[ 0.336E-04, 0.112E-03] d Energy = 0.2479582E-03-0.175E-03
d Force =-0.1846257E+00[-0.184E+00,-0.186E+00] d Ewald =-0.1846257E+00-0.342E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7736024E-04 (-0.3461082E-01)
number of electron 53.9999950 magnetization 1.9100794
augmentation part 2.4011910 magnetization 0.1906643
free energy = -0.112505532505E+03 energy without entropy= -0.112506137796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.3706534E-04 (-0.8237995E-03)
number of electron 53.9999950 magnetization 1.9093667
augmentation part 2.4046519 magnetization 0.2303442
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3684
0.3684
free energy = -0.112505495440E+03 energy without entropy= -0.112500054671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2741207E-03 (-0.8261696E-04)
number of electron 53.9999950 magnetization 1.9094767
augmentation part 2.4025615 magnetization 0.2064083
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
0.9433 0.4078
free energy = -0.112505769560E+03 energy without entropy= -0.112503838024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1112507E-03 (-0.2528456E-04)
number of electron 53.9999950 magnetization 1.9103392
augmentation part 2.4012303 magnetization 0.1914678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
1.3464 0.5557 0.5557
free energy = -0.112505880811E+03 energy without entropy= -0.112506411765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.7142330E-04 (-0.2612611E-04)
number of electron 53.9999950 magnetization 1.9101765
augmentation part 2.4034898 magnetization 0.2226591
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
2.1542 0.8112 0.4350 0.4350
free energy = -0.112505809388E+03 energy without entropy= -0.112501576106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4734944E-04 (-0.1225284E-04)
number of electron 53.9999950 magnetization 1.9103660
augmentation part 2.4022995 magnetization 0.2053756
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
2.2672 0.8963 0.7143 0.4359 0.4359
free energy = -0.112505856737E+03 energy without entropy= -0.112504233014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1167418E-03 (-0.2164379E-05)
number of electron 53.9999950 magnetization 1.9104812
augmentation part 2.4022991 magnetization 0.2063384
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
2.3176 0.9327 0.9327 0.4351 0.4351 0.6197
free energy = -0.112505973479E+03 energy without entropy= -0.112504219781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3555325E-04 (-0.1641501E-06)
number of electron 53.9999950 magnetization 1.9106537
augmentation part 2.4022921 magnetization 0.2065197
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0050
2.3873 1.1979 1.1979 0.4345 0.4345 0.7183 0.6649
free energy = -0.112506009032E+03 energy without entropy= -0.112504252372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4105267E-04 (-0.1315382E-06)
number of electron 53.9999950 magnetization 1.9108112
augmentation part 2.4022646 magnetization 0.2062659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0504
2.4684 1.5179 1.3390 0.4344 0.4344 0.8322 0.7634 0.6132
free energy = -0.112506050085E+03 energy without entropy= -0.112504355063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3032625E-04 (-0.5659118E-07)
number of electron 53.9999950 magnetization 1.9109155
augmentation part 2.4022709 magnetization 0.2064877
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
2.4690 1.5946 1.2197 0.9513 0.9513 0.4345 0.4345 0.6410 0.6410
free energy = -0.112506080411E+03 energy without entropy= -0.112504367168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1683468E-04 (-0.2381943E-07)
number of electron 53.9999950 magnetization 1.9111251
augmentation part 2.4022720 magnetization 0.2067941
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
2.4595 1.8575 1.8575 0.4345 0.4345 1.0751 0.8417 0.8417 0.7813 0.6093
free energy = -0.112506097246E+03 energy without entropy= -0.112504369178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2799552E-04 (-0.4537390E-07)
number of electron 53.9999950 magnetization 1.9112557
augmentation part 2.4022742 magnetization 0.2069593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
2.5213 1.9412 1.9412 1.1416 0.9907 0.9907 0.4345 0.4345 0.7916 0.6799
0.6180
free energy = -0.112506125241E+03 energy without entropy= -0.112504391803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1515147E-04 (-0.2021874E-07)
number of electron 53.9999950 magnetization 1.9113583
augmentation part 2.4022718 magnetization 0.2070086
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
2.7715 2.1750 1.5575 1.5575 1.1202 1.1202 0.4345 0.4345 0.8066 0.8066
0.6780 0.6132
free energy = -0.112506140393E+03 energy without entropy= -0.112504414893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1040256E-04 (-0.1298372E-07)
number of electron 53.9999950 magnetization 1.9114327
augmentation part 2.4022728 magnetization 0.2071545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
3.0060 2.3369 1.6030 1.6030 1.0848 1.0848 0.4345 0.4345 0.7646 0.7646
0.7662 0.6189 0.6647
free energy = -0.112506150795E+03 energy without entropy= -0.112504414350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6606804E-05 (-0.6325611E-08)
number of electron 53.9999950 magnetization 1.9114327
augmentation part 2.4022728 magnetization 0.2071545
free energy = -0.112506157402E+03 energy without entropy= -0.112504426409E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6955 2 -59.1057 3 -59.3926 4 -59.6356 5 -58.9352
6 -59.5874 7 -42.4407 8 -42.5512 9 -42.4200 10 -41.8282
11 -41.9299 12 -41.9187 13 -42.4132 14 -42.4112 15 -42.4141
16 -41.8450 17 -41.8950 18 -41.9055 19 -80.4232 20 -79.7301
21 -80.3489
E-fermi : -5.6107 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 -25.3816 1.00000
2 -24.8523 1.00000
3 -23.1890 1.00000
4 -19.3059 1.00000
5 -17.1604 1.00000
6 -16.9661 1.00000
7 -16.6907 1.00000
8 -14.5503 1.00000
9 -12.8295 1.00000
10 -11.8978 1.00000
11 -11.5935 1.00000
12 -10.9717 1.00000
13 -10.9124 1.00000
14 -10.6344 1.00000
15 -10.5200 1.00000
16 -10.4833 1.00000
17 -10.4820 1.00000
18 -10.2768 1.00000
19 -9.3020 1.00000
20 -8.4175 1.00000
21 -8.0020 1.00000
22 -7.6522 1.00000
23 -7.3546 1.00000
24 -6.9328 1.00000
25 -6.8072 1.00000
26 -6.6444 1.00000
27 -6.4024 1.00000
28 -5.7486 0.95606
29 -1.8908 -0.00000
30 -0.5907 -0.00000
31 -0.4865 -0.00000
32 -0.1937 0.00000
33 -0.1022 0.00000
34 0.1154 0.00000
35 0.1525 0.00000
36 0.2269 0.00000
37 0.2929 0.00000
38 0.3028 0.00000
39 0.3147 0.00000
40 0.3737 0.00000
41 0.3925 0.00000
42 0.4506 0.00000
43 0.4951 0.00000
44 0.5241 0.00000
45 0.5772 0.00000
46 0.5872 0.00000
47 0.6181 0.00000
48 0.6479 0.00000
49 0.6617 0.00000
50 0.6872 0.00000
51 0.7456 0.00000
52 0.7625 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3547 1.00000
2 -24.8396 1.00000
3 -22.2144 1.00000
4 -19.1317 1.00000
5 -16.9506 1.00000
6 -16.6860 1.00000
7 -16.2212 1.00000
8 -14.4151 1.00000
9 -12.7820 1.00000
10 -11.8487 1.00000
11 -11.5305 1.00000
12 -10.9487 1.00000
13 -10.8946 1.00000
14 -10.6187 1.00000
15 -10.5128 1.00000
16 -10.2475 1.00000
17 -10.2465 1.00000
18 -10.1786 1.00000
19 -8.9270 1.00000
20 -8.0389 1.00000
21 -7.7209 1.00000
22 -7.3459 1.00000
23 -7.1856 1.00000
24 -6.7231 1.00000
25 -6.6440 1.00000
26 -6.2555 1.00003
27 -5.4729 0.04392
28 -3.1350 -0.00000
29 -1.6161 -0.00000
30 -0.5169 -0.00000
31 -0.3177 -0.00000
32 -0.1738 0.00000
33 -0.0856 0.00000
34 0.0990 0.00000
35 0.1436 0.00000
36 0.2055 0.00000
37 0.2598 0.00000
38 0.3174 0.00000
39 0.3229 0.00000
40 0.3465 0.00000
41 0.3814 0.00000
42 0.4376 0.00000
43 0.4657 0.00000
44 0.5105 0.00000
45 0.5324 0.00000
46 0.5458 0.00000
47 0.5495 0.00000
48 0.6180 0.00000
49 0.6443 0.00000
50 0.6509 0.00000
51 0.7124 0.00000
52 0.7258 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.634 27.400 -0.000 -0.001 -0.013 -0.000 -0.002 -0.025
27.400 38.243 -0.000 -0.001 -0.019 -0.001 -0.002 -0.035
-0.000 -0.000 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.019 0.000 0.001 4.355 0.000 0.002 8.125
-0.000 -0.001 8.124 0.001 0.000 15.166 0.001 0.000
-0.002 -0.002 0.001 8.126 0.002 0.001 15.169 0.004
-0.025 -0.035 0.000 0.002 8.125 0.000 0.004 15.167
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.001 0.001 -0.012 -0.002 0.001 -0.023
27.404 38.248 -0.001 0.001 -0.017 -0.002 0.002 -0.032
-0.001 -0.001 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.129
-0.002 -0.002 8.127 0.002 -0.000 15.171 0.003 -0.000
0.001 0.002 0.002 8.126 0.003 0.003 15.170 0.005
-0.023 -0.032 -0.000 0.003 8.129 -0.000 0.005 15.174
total augmentation occupancy for first ion, spin component: 1
11.950 -6.211 -0.324 0.793 0.008 0.147 -0.360 -0.009
-6.211 3.423 0.231 -0.551 0.088 -0.099 0.240 -0.020
-0.324 0.231 5.454 0.633 -0.140 -1.740 -0.293 0.060
0.793 -0.551 0.633 4.710 0.518 -0.292 -1.423 -0.234
0.008 0.088 -0.140 0.518 6.437 0.060 -0.235 -2.109
0.147 -0.099 -1.740 -0.292 0.060 0.580 0.121 -0.027
-0.360 0.240 -0.293 -1.423 -0.235 0.121 0.451 0.102
-0.009 -0.020 0.060 -0.234 -2.109 -0.027 0.102 0.722
total augmentation occupancy for first ion, spin component: 2
0.032 -0.024 0.010 -0.019 0.029 -0.003 0.006 -0.015
-0.024 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.012
0.010 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 -0.000
-0.019 0.001 -0.012 0.027 0.007 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 -0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 981.76551 1844.14548 841.52375 106.19341 -196.05392 -165.97844
Hartree 1628.72658 2377.13622 1579.26897 98.59778 -166.13892 -144.97815
E(xc) -214.88293 -214.15868 -214.43667 -0.10294 0.12142 -0.05425
Local -3182.63273 -4783.09866 -2985.57369 -206.93127 355.99799 311.90418
n-local -86.04430 -89.74367 -91.40086 -0.06924 -3.70180 0.70849
augment 14.27314 14.45145 14.49315 -0.10661 1.25929 -0.01761
Kinetic 854.61993 847.28024 852.12518 2.29886 8.35775 -1.68209
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2306439 -3.0434712 -3.0560270 -0.1200056 -0.1581948 -0.0978608
in kB -0.4313387 -0.4063484 -0.4080248 -0.0160225 -0.0211213 -0.0130659
external PRESSURE = -0.4152373 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.407E+02 0.551E+01 0.138E+02 0.454E+02 -.562E+01 -.131E+02 -.469E+01 0.116E+00 -.696E+00 -.294E-03 -.203E-04 0.459E-04
-.613E+02 0.381E+02 0.125E+03 0.589E+02 -.402E+02 -.123E+03 0.245E+01 0.222E+01 -.140E+01 -.361E-03 0.421E-04 -.697E-04
-.102E+03 -.160E+03 0.760E+02 0.103E+03 0.161E+03 -.757E+02 -.679E+00 -.829E+00 -.274E+00 -.355E-03 -.384E-04 -.178E-04
0.736E+02 0.200E+03 -.701E+02 -.752E+02 -.206E+03 0.735E+02 0.156E+01 0.574E+01 -.342E+01 -.239E-03 -.533E-04 0.143E-04
0.164E+02 0.506E+00 0.122E+01 -.164E+02 -.514E+00 -.122E+01 0.258E-01 0.702E-02 -.740E-02 0.250E-03 0.245E-03 -.261E-04
0.190E+03 -.120E+03 0.244E+02 -.195E+03 0.122E+03 -.267E+02 0.569E+01 -.227E+01 0.233E+01 -.245E-03 -.189E-04 -.671E-04
-.265E+02 0.370E+02 0.692E+02 0.276E+02 -.406E+02 -.735E+02 -.115E+01 0.352E+01 0.431E+01 -.866E-04 -.159E-04 -.336E-04
-.358E+02 -.405E+02 0.576E+02 0.381E+02 0.429E+02 -.623E+02 -.227E+01 -.233E+01 0.468E+01 -.704E-04 0.100E-04 -.343E-04
-.160E+02 -.641E+02 -.314E+02 0.153E+02 0.676E+02 0.360E+02 0.647E+00 -.345E+01 -.461E+01 -.884E-04 -.172E-05 -.423E-05
-.391E+02 0.720E+02 -.961E+01 0.434E+02 -.757E+02 0.985E+01 -.431E+01 0.364E+01 -.213E+00 -.530E-04 -.119E-04 -.705E-05
0.304E+02 0.175E+02 -.717E+02 -.319E+02 -.162E+02 0.770E+02 0.147E+01 -.132E+01 -.522E+01 -.612E-04 0.346E-05 0.354E-05
0.601E+02 0.544E+02 0.219E+02 -.645E+02 -.569E+02 -.244E+02 0.441E+01 0.254E+01 0.248E+01 -.620E-04 -.644E-06 -.236E-04
-.343E+02 0.306E+02 -.170E+01 0.389E+02 -.342E+02 0.194E+01 -.459E+01 0.352E+01 -.242E+00 0.668E-04 0.680E-04 -.711E-05
0.245E+02 -.105E+02 0.444E+02 -.269E+02 0.117E+02 -.495E+02 0.245E+01 -.122E+01 0.511E+01 0.620E-04 0.543E-04 0.571E-05
0.219E+02 -.200E+02 -.418E+02 -.240E+02 0.224E+02 0.467E+02 0.213E+01 -.233E+01 -.487E+01 0.640E-04 0.511E-04 -.212E-04
0.771E+02 0.235E+02 0.979E+00 -.811E+02 -.275E+02 -.106E+01 0.399E+01 0.393E+01 0.101E+00 -.594E-04 -.335E-05 -.193E-04
0.431E+02 -.653E+02 -.358E+02 -.449E+02 0.697E+02 0.390E+02 0.178E+01 -.437E+01 -.316E+01 -.598E-04 -.171E-04 -.204E-04
0.227E+02 -.430E+02 0.635E+02 -.219E+02 0.448E+02 -.687E+02 -.774E+00 -.183E+01 0.520E+01 -.773E-04 -.800E-05 -.104E-04
0.864E+02 0.110E+03 0.173E+03 -.958E+02 -.104E+03 -.204E+03 0.939E+01 -.572E+01 0.315E+02 -.500E-03 -.559E-04 -.215E-03
-.269E+03 0.768E+02 -.180E+03 0.299E+03 -.830E+02 0.196E+03 -.300E+02 0.612E+01 -.162E+02 -.630E-03 -.368E-04 -.576E-04
0.685E+01 -.138E+03 -.213E+03 0.792E+01 0.148E+03 0.244E+03 -.148E+02 -.105E+02 -.307E+02 -.606E-03 -.103E-03 -.307E-04
-----------------------------------------------------------------------------------------------
0.273E+02 0.482E+01 0.153E+02 -.213E-13 0.284E-13 0.171E-12 -.273E+02 -.482E+01 -.153E+02 -.340E-02 0.885E-04 -.595E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08489 10.11254 10.66431 0.053772 0.010045 0.019265
6.97850 10.80489 9.16591 0.020434 0.112989 0.004668
7.37816 12.09034 9.13300 -0.049168 -0.072348 -0.012551
4.77520 7.72475 10.93594 0.007207 0.012957 0.010279
24.48878 9.99882 9.66354 0.008960 -0.000777 -0.013773
3.94991 11.75518 10.82159 0.020070 0.005688 0.053649
7.20119 10.13395 8.33052 0.004965 -0.037624 -0.030939
7.81485 12.53850 8.23505 0.041003 0.004297 -0.020892
7.25415 12.74844 9.99753 -0.001388 0.014864 -0.002764
5.61620 7.01561 10.97717 0.012258 -0.024795 0.026360
4.48840 7.99838 11.96515 -0.001689 -0.005327 0.009078
3.91847 7.23471 10.45242 -0.006091 0.002065 -0.026204
25.35164 9.33700 9.70915 -0.023273 0.014749 -0.002279
24.02880 10.22782 8.70409 0.009485 -0.007494 0.023088
24.08982 10.43575 10.57661 0.002939 -0.007678 -0.013873
3.16818 10.97869 10.80447 0.002061 -0.015827 0.016210
3.60608 12.60017 11.43333 -0.032402 0.010536 0.023049
4.11251 12.11202 9.79084 -0.007794 0.021231 -0.035492
5.12695 8.87082 10.15901 0.014045 -0.011342 -0.021588
7.43178 9.77285 11.49960 -0.039453 -0.045952 0.015046
5.16333 11.26790 11.40172 -0.035943 0.019742 -0.020333
-----------------------------------------------------------------------------------
total drift: 0.001614 -0.000835 0.021357
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5061574023 eV
energy without entropy= -112.5044264093 energy(sigma->0) = -112.50558040
d Force = 0.6101667E-03[-0.180E-03, 0.140E-02] d Energy = 0.6928838E-03-0.827E-04
d Force = 0.5052205E+00[ 0.511E+00, 0.499E+00] d Ewald = 0.5052218E+00-0.135E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000693 1 .order -0.000610 -0.001400 0.000180
(g-gl).g = 0.211E-02 g.g = 0.237E-02 gl.gl = 0.253E-02
g(Force) = 0.237E-02 g(Stress)= 0.000E+00 ortho = 0.188E-03
gamma = 0.83209
trial = 0.55323
opt step = 0.50432 (harmonic = 0.49031) maximal distance =0.00451979
next E = -112.506165 (d E = -0.00070)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2401007E-04 (-0.2707265E-03)
number of electron 53.9999950 magnetization 1.9115019
augmentation part 2.4023717 magnetization 0.2087611
free energy = -0.112506174806E+03 energy without entropy= -0.112504204768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8563672E-05 (-0.6462653E-05)
number of electron 53.9999950 magnetization 1.9115019
augmentation part 2.4023717 magnetization 0.2087611
free energy = -0.112506166242E+03 energy without entropy= -0.112504738990E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6948 2 -59.1054 3 -59.3919 4 -59.6356 5 -58.9392
6 -59.5870 7 -42.4389 8 -42.5485 9 -42.4196 10 -41.8293
11 -41.9315 12 -41.9188 13 -42.4147 14 -42.4128 15 -42.4162
16 -41.8437 17 -41.8943 18 -41.9039 19 -80.4215 20 -79.7270
21 -80.3492
E-fermi : -5.6115 XC(G=0): -0.2688 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3808 1.00000
2 -24.8519 1.00000
3 -23.1872 1.00000
4 -19.3068 1.00000
5 -17.1625 1.00000
6 -16.9657 1.00000
7 -16.6900 1.00000
8 -14.5482 1.00000
9 -12.8290 1.00000
10 -11.8970 1.00000
11 -11.5933 1.00000
12 -10.9713 1.00000
13 -10.9120 1.00000
14 -10.6340 1.00000
15 -10.5200 1.00000
16 -10.4855 1.00000
17 -10.4840 1.00000
18 -10.2765 1.00000
19 -9.3001 1.00000
20 -8.4159 1.00000
21 -8.0007 1.00000
22 -7.6517 1.00000
23 -7.3536 1.00000
24 -6.9324 1.00000
25 -6.8062 1.00000
26 -6.6436 1.00000
27 -6.4015 1.00000
28 -5.7500 0.95715
29 -1.8888 -0.00000
30 -0.5952 -0.00000
31 -0.4894 -0.00000
32 -0.1962 0.00000
33 -0.1040 0.00000
34 0.1123 0.00000
35 0.1547 0.00000
36 0.2243 0.00000
37 0.2880 0.00000
38 0.3005 0.00000
39 0.3114 0.00000
40 0.3741 0.00000
41 0.3905 0.00000
42 0.4449 0.00000
43 0.4941 0.00000
44 0.5211 0.00000
45 0.5718 0.00000
46 0.5804 0.00000
47 0.6130 0.00000
48 0.6470 0.00000
49 0.6638 0.00000
50 0.6885 0.00000
51 0.7441 0.00000
52 0.7626 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3539 1.00000
2 -24.8391 1.00000
3 -22.2138 1.00000
4 -19.1328 1.00000
5 -16.9502 1.00000
6 -16.6853 1.00000
7 -16.2240 1.00000
8 -14.4132 1.00000
9 -12.7815 1.00000
10 -11.8478 1.00000
11 -11.5302 1.00000
12 -10.9482 1.00000
13 -10.8941 1.00000
14 -10.6183 1.00000
15 -10.5128 1.00000
16 -10.2497 1.00000
17 -10.2484 1.00000
18 -10.1784 1.00000
19 -8.9255 1.00000
20 -8.0377 1.00000
21 -7.7204 1.00000
22 -7.3463 1.00000
23 -7.1847 1.00000
24 -6.7225 1.00000
25 -6.6433 1.00000
26 -6.2544 1.00003
27 -5.4730 0.04282
28 -3.1380 -0.00000
29 -1.6144 -0.00000
30 -0.5141 -0.00000
31 -0.3063 -0.00000
32 -0.1719 0.00000
33 -0.0822 0.00000
34 0.1012 0.00000
35 0.1459 0.00000
36 0.2075 0.00000
37 0.2630 0.00000
38 0.3225 0.00000
39 0.3356 0.00000
40 0.3579 0.00000
41 0.3910 0.00000
42 0.4464 0.00000
43 0.4714 0.00000
44 0.5166 0.00000
45 0.5369 0.00000
46 0.5479 0.00000
47 0.5574 0.00000
48 0.6210 0.00000
49 0.6460 0.00000
50 0.6536 0.00000
51 0.7198 0.00000
52 0.7326 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.634 27.400 -0.000 -0.001 -0.013 -0.000 -0.001 -0.025
27.400 38.243 -0.000 -0.001 -0.019 -0.001 -0.002 -0.035
-0.000 -0.000 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.019 0.000 0.001 4.355 0.000 0.002 8.125
-0.000 -0.001 8.124 0.001 0.000 15.166 0.001 0.000
-0.001 -0.002 0.001 8.126 0.002 0.001 15.169 0.004
-0.025 -0.035 0.000 0.002 8.125 0.000 0.004 15.167
pseudopotential strength for first ion, spin component: 2
19.636 27.404 -0.001 0.001 -0.012 -0.002 0.001 -0.023
27.404 38.248 -0.001 0.001 -0.017 -0.002 0.002 -0.032
-0.001 -0.001 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.129
-0.002 -0.002 8.127 0.002 -0.000 15.171 0.003 -0.000
0.001 0.002 0.002 8.126 0.003 0.003 15.170 0.005
-0.023 -0.032 -0.000 0.003 8.129 -0.000 0.005 15.174
total augmentation occupancy for first ion, spin component: 1
11.949 -6.211 -0.321 0.800 0.013 0.145 -0.363 -0.010
-6.211 3.423 0.229 -0.556 0.085 -0.098 0.241 -0.019
-0.321 0.229 5.450 0.632 -0.143 -1.738 -0.293 0.061
0.800 -0.556 0.632 4.712 0.520 -0.292 -1.423 -0.235
0.013 0.085 -0.143 0.520 6.438 0.061 -0.236 -2.110
0.145 -0.098 -1.738 -0.292 0.061 0.579 0.121 -0.027
-0.363 0.241 -0.293 -1.423 -0.236 0.121 0.451 0.102
-0.010 -0.019 0.061 -0.235 -2.110 -0.027 0.102 0.722
total augmentation occupancy for first ion, spin component: 2
0.032 -0.024 0.010 -0.019 0.029 -0.003 0.006 -0.015
-0.024 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.012
0.010 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 -0.000
-0.019 0.001 -0.012 0.027 0.007 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 -0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 981.69897 1844.13428 841.64666 106.19550 -196.10177 -165.89410
Hartree 1628.61846 2377.08368 1579.26974 98.62337 -166.15961 -144.96119
E(xc) -214.88288 -214.15869 -214.43611 -0.10272 0.12144 -0.05447
Local -3182.46304 -4783.05741 -2985.69711 -206.96521 356.05397 311.80773
n-local -86.04244 -89.74464 -91.39023 -0.07173 -3.70573 0.70985
augment 14.27012 14.44854 14.48856 -0.10677 1.26030 -0.01733
Kinetic 854.62118 847.29177 852.08853 2.30462 8.36604 -1.67565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2354692 -3.0583242 -3.0857939 -0.1229387 -0.1653553 -0.0851553
in kB -0.4319830 -0.4083315 -0.4119991 -0.0164141 -0.0220774 -0.0113695
external PRESSURE = -0.4174378 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.407E+02 0.555E+01 0.139E+02 0.454E+02 -.565E+01 -.131E+02 -.470E+01 0.115E+00 -.712E+00 0.164E-01 -.380E-02 0.496E-02
-.613E+02 0.381E+02 0.125E+03 0.589E+02 -.402E+02 -.123E+03 0.245E+01 0.221E+01 -.140E+01 0.584E-02 -.938E-02 0.121E-01
-.102E+03 -.160E+03 0.760E+02 0.103E+03 0.161E+03 -.757E+02 -.677E+00 -.823E+00 -.275E+00 0.389E-02 -.374E-02 0.261E-02
0.736E+02 0.200E+03 -.701E+02 -.751E+02 -.206E+03 0.735E+02 0.156E+01 0.574E+01 -.342E+01 0.586E-02 0.608E-02 -.231E-02
0.163E+02 0.472E+00 0.122E+01 -.163E+02 -.474E+00 -.123E+01 0.236E-01 0.322E-02 -.704E-02 -.167E-02 -.288E-02 -.375E-03
0.190E+03 -.120E+03 0.244E+02 -.196E+03 0.122E+03 -.267E+02 0.568E+01 -.227E+01 0.232E+01 0.113E-02 -.113E-02 0.175E-02
-.265E+02 0.370E+02 0.692E+02 0.276E+02 -.405E+02 -.735E+02 -.115E+01 0.351E+01 0.431E+01 0.712E-03 -.179E-03 0.327E-02
-.358E+02 -.405E+02 0.576E+02 0.382E+02 0.429E+02 -.623E+02 -.227E+01 -.233E+01 0.468E+01 -.143E-03 -.132E-02 0.112E-02
-.160E+02 -.641E+02 -.314E+02 0.153E+02 0.676E+02 0.360E+02 0.646E+00 -.345E+01 -.461E+01 0.481E-03 -.170E-02 -.387E-03
-.391E+02 0.720E+02 -.960E+01 0.435E+02 -.757E+02 0.984E+01 -.431E+01 0.364E+01 -.212E+00 0.143E-02 0.128E-02 -.130E-03
0.304E+02 0.175E+02 -.717E+02 -.319E+02 -.162E+02 0.770E+02 0.147E+01 -.132E+01 -.522E+01 0.110E-02 0.113E-02 -.126E-03
0.601E+02 0.544E+02 0.218E+02 -.645E+02 -.569E+02 -.243E+02 0.441E+01 0.254E+01 0.248E+01 0.883E-03 0.660E-03 -.637E-03
-.343E+02 0.307E+02 -.170E+01 0.389E+02 -.342E+02 0.194E+01 -.459E+01 0.352E+01 -.243E+00 0.555E-02 -.476E-02 0.224E-03
0.245E+02 -.105E+02 0.444E+02 -.269E+02 0.117E+02 -.495E+02 0.245E+01 -.122E+01 0.511E+01 -.328E-02 0.114E-02 -.643E-02
0.219E+02 -.200E+02 -.418E+02 -.240E+02 0.224E+02 0.467E+02 0.213E+01 -.233E+01 -.487E+01 -.295E-02 0.259E-02 0.611E-02
0.771E+02 0.235E+02 0.989E+00 -.811E+02 -.274E+02 -.107E+01 0.399E+01 0.393E+01 0.102E+00 0.113E-02 0.299E-04 0.644E-03
0.431E+02 -.653E+02 -.358E+02 -.449E+02 0.697E+02 0.390E+02 0.178E+01 -.437E+01 -.316E+01 0.265E-03 -.660E-03 0.386E-03
0.226E+02 -.430E+02 0.635E+02 -.219E+02 0.448E+02 -.687E+02 -.775E+00 -.183E+01 0.520E+01 0.188E-03 -.154E-03 0.671E-03
0.864E+02 0.110E+03 0.173E+03 -.958E+02 -.104E+03 -.204E+03 0.939E+01 -.572E+01 0.315E+02 0.205E-01 0.117E-01 0.128E-01
-.269E+03 0.768E+02 -.180E+03 0.299E+03 -.830E+02 0.196E+03 -.300E+02 0.612E+01 -.162E+02 0.567E-02 -.137E-02 -.378E-02
0.686E+01 -.138E+03 -.213E+03 0.790E+01 0.148E+03 0.244E+03 -.148E+02 -.105E+02 -.307E+02 0.193E-01 0.391E-02 -.196E-02
-----------------------------------------------------------------------------------------------
0.272E+02 0.482E+01 0.153E+02 -.711E-14 0.114E-12 -.284E-13 -.273E+02 -.481E+01 -.153E+02 0.823E-01 -.258E-02 0.306E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08493 10.11244 10.66424 0.041918 0.009854 0.013562
6.97833 10.80516 9.16571 0.017672 0.096029 0.004073
7.37796 12.09034 9.13318 -0.042050 -0.056876 -0.015511
4.77518 7.72462 10.93615 0.007508 0.016190 0.005020
24.48896 9.99906 9.66355 0.009698 -0.001710 -0.014108
3.95012 11.75511 10.82154 0.016522 0.008124 0.046124
7.20104 10.13426 8.33008 0.003669 -0.035405 -0.026805
7.81494 12.53867 8.23527 0.038335 0.003012 -0.017729
7.25416 12.74837 9.99790 -0.001416 0.013227 -0.004591
5.61615 7.01552 10.97715 0.013652 -0.026199 0.026978
4.48857 7.99831 11.96530 -0.002015 -0.004286 0.011340
3.91835 7.23460 10.45282 -0.006569 0.001573 -0.026697
25.35156 9.33695 9.70919 -0.025356 0.016889 -0.002364
24.02877 10.22774 8.70417 0.010653 -0.007588 0.025063
24.08979 10.43566 10.57661 0.003830 -0.008030 -0.015309
3.16803 10.97891 10.80426 0.003349 -0.015621 0.016614
3.60636 12.60029 11.43303 -0.032603 0.010733 0.023755
4.11300 12.11188 9.79061 -0.009471 0.019666 -0.030539
5.12682 8.87068 10.15885 0.015626 -0.011447 -0.017448
7.43160 9.77294 11.49961 -0.030839 -0.048388 0.017869
5.16319 11.26761 11.40176 -0.032112 0.020253 -0.019296
-----------------------------------------------------------------------------------
total drift: 0.002858 0.001827 0.019949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5061662419 eV
energy without entropy= -112.5047389896 energy(sigma->0) = -112.50569049
d Force = 0.8602204E-05[ 0.132E-05, 0.159E-04] d Energy = 0.8839591E-05-0.237E-06
d Force =-0.4516372E-01[-0.451E-01,-0.452E-01] d Ewald =-0.4516372E-01 0.101E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1424357E-03 (-0.2850398E-01)
number of electron 53.9999946 magnetization 1.9120828
augmentation part 2.4018941 magnetization 0.2015597
free energy = -0.112506317241E+03 energy without entropy= -0.112505550570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2564519E-03 (-0.5729140E-03)
number of electron 53.9999946 magnetization 1.9115144
augmentation part 2.4042127 magnetization 0.2234294
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4214
0.4214
free energy = -0.112506573693E+03 energy without entropy= -0.112502436673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5735990E-04 (-0.4082428E-04)
number of electron 53.9999946 magnetization 1.9115847
augmentation part 2.4026714 magnetization 0.2051201
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
0.9080 0.3875
free energy = -0.112506631053E+03 energy without entropy= -0.112505222470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5981310E-04 (-0.1305368E-04)
number of electron 53.9999946 magnetization 1.9121559
augmentation part 2.4020187 magnetization 0.1984786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
1.4375 0.5860 0.5860
free energy = -0.112506690866E+03 energy without entropy= -0.112506409036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2046146E-04 (-0.1716097E-04)
number of electron 53.9999946 magnetization 1.9118153
augmentation part 2.4038662 magnetization 0.2242650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9735
2.2294 0.7896 0.4374 0.4374
free energy = -0.112506711328E+03 energy without entropy= -0.112502478500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.3143829E-04 (-0.1085936E-04)
number of electron 53.9999946 magnetization 1.9118676
augmentation part 2.4025601 magnetization 0.2063382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
2.3010 0.8729 0.7195 0.4315 0.4315
free energy = -0.112506679889E+03 energy without entropy= -0.112505135423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7770780E-04 (-0.1138362E-05)
number of electron 53.9999946 magnetization 1.9118828
augmentation part 2.4026164 magnetization 0.2071992
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9456
2.3078 0.9334 0.9334 0.4303 0.4303 0.6382
free energy = -0.112506757597E+03 energy without entropy= -0.112505083045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1466366E-04 (-0.1298465E-06)
number of electron 53.9999946 magnetization 1.9119069
augmentation part 2.4026522 magnetization 0.2074615
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0241
2.3734 1.2719 1.2719 0.4305 0.4305 0.7642 0.6263
free energy = -0.112506772261E+03 energy without entropy= -0.112505060401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1561286E-04 (-0.7059154E-07)
number of electron 53.9999946 magnetization 1.9119327
augmentation part 2.4026616 magnetization 0.2075593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0425
2.4132 1.4299 1.4299 0.4305 0.4305 0.8333 0.7555 0.6172
free energy = -0.112506787874E+03 energy without entropy= -0.112505065325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1067412E-04 (-0.2785433E-07)
number of electron 53.9999946 magnetization 1.9119460
augmentation part 2.4026650 magnetization 0.2076376
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
2.4366 1.3902 1.3902 1.0693 1.0693 0.4306 0.4306 0.6858 0.6155
free energy = -0.112506798548E+03 energy without entropy= -0.112505066733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4111786E-05 (-0.8292182E-08)
number of electron 53.9999946 magnetization 1.9119460
augmentation part 2.4026650 magnetization 0.2076376
free energy = -0.112506802660E+03 energy without entropy= -0.112505078942E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7005 2 -59.1042 3 -59.3897 4 -59.6392 5 -58.9339
6 -59.5902 7 -42.4299 8 -42.5498 9 -42.4129 10 -41.8132
11 -41.9203 12 -41.9094 13 -42.4197 14 -42.4153 15 -42.4083
16 -41.8441 17 -41.8959 18 -41.9051 19 -80.4305 20 -79.7317
21 -80.3512
E-fermi : -5.6106 XC(G=0): -0.2700 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3902 1.00000
2 -24.8609 1.00000
3 -23.1892 1.00000
4 -19.3127 1.00000
5 -17.1620 1.00000
6 -16.9641 1.00000
7 -16.6889 1.00000
8 -14.5466 1.00000
9 -12.8327 1.00000
10 -11.9031 1.00000
11 -11.5942 1.00000
12 -10.9758 1.00000
13 -10.9141 1.00000
14 -10.6361 1.00000
15 -10.5191 1.00000
16 -10.4873 1.00000
17 -10.4801 1.00000
18 -10.2819 1.00000
19 -9.2978 1.00000
20 -8.4174 1.00000
21 -8.0060 1.00000
22 -7.6510 1.00000
23 -7.3538 1.00000
24 -6.9340 1.00000
25 -6.8064 1.00000
26 -6.6423 1.00000
27 -6.4046 1.00000
28 -5.7485 0.95609
29 -1.8816 -0.00000
30 -0.5934 -0.00000
31 -0.4882 -0.00000
32 -0.1921 0.00000
33 -0.1049 0.00000
34 0.1085 0.00000
35 0.1407 0.00000
36 0.2184 0.00000
37 0.2807 0.00000
38 0.2899 0.00000
39 0.3094 0.00000
40 0.3536 0.00000
41 0.3820 0.00000
42 0.4418 0.00000
43 0.4860 0.00000
44 0.5113 0.00000
45 0.5668 0.00000
46 0.5706 0.00000
47 0.5963 0.00000
48 0.6254 0.00000
49 0.6505 0.00000
50 0.6696 0.00000
51 0.7317 0.00000
52 0.7550 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3634 1.00000
2 -24.8482 1.00000
3 -22.2143 1.00000
4 -19.1388 1.00000
5 -16.9484 1.00000
6 -16.6843 1.00000
7 -16.2229 1.00000
8 -14.4113 1.00000
9 -12.7855 1.00000
10 -11.8545 1.00000
11 -11.5303 1.00000
12 -10.9523 1.00000
13 -10.8962 1.00000
14 -10.6204 1.00000
15 -10.5121 1.00000
16 -10.2516 1.00000
17 -10.2444 1.00000
18 -10.1825 1.00000
19 -8.9230 1.00000
20 -8.0387 1.00000
21 -7.7215 1.00000
22 -7.3497 1.00000
23 -7.1847 1.00000
24 -6.7223 1.00000
25 -6.6432 1.00000
26 -6.2572 1.00002
27 -5.4727 0.04389
28 -3.1349 -0.00000
29 -1.6079 -0.00000
30 -0.5111 -0.00000
31 -0.3165 -0.00000
32 -0.1642 0.00000
33 -0.0763 0.00000
34 0.1123 0.00000
35 0.1537 0.00000
36 0.2147 0.00000
37 0.2747 0.00000
38 0.3313 0.00000
39 0.3335 0.00000
40 0.3703 0.00000
41 0.3940 0.00000
42 0.4567 0.00000
43 0.4784 0.00000
44 0.5266 0.00000
45 0.5395 0.00000
46 0.5559 0.00000
47 0.5606 0.00000
48 0.6342 0.00000
49 0.6578 0.00000
50 0.6732 0.00000
51 0.7245 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
19.634 27.400 -0.000 -0.001 -0.014 -0.000 -0.001 -0.025
27.400 38.244 -0.000 -0.001 -0.019 -0.001 -0.002 -0.035
-0.000 -0.000 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.014 -0.019 0.000 0.001 4.355 0.000 0.002 8.125
-0.000 -0.001 8.124 0.001 0.000 15.166 0.001 0.000
-0.001 -0.002 0.001 8.126 0.002 0.001 15.169 0.004
-0.025 -0.035 0.000 0.002 8.125 0.000 0.004 15.167
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.001 0.001 -0.012 -0.002 0.001 -0.023
27.404 38.249 -0.001 0.001 -0.017 -0.002 0.002 -0.032
-0.001 -0.001 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.127 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.129
-0.002 -0.002 8.127 0.002 -0.000 15.171 0.003 -0.000
0.001 0.002 0.002 8.127 0.003 0.003 15.170 0.005
-0.023 -0.032 -0.000 0.003 8.129 -0.000 0.005 15.174
total augmentation occupancy for first ion, spin component: 1
11.942 -6.206 -0.336 0.779 0.007 0.151 -0.354 -0.008
-6.206 3.421 0.239 -0.543 0.089 -0.102 0.236 -0.020
-0.336 0.239 5.458 0.628 -0.140 -1.741 -0.291 0.060
0.779 -0.543 0.628 4.702 0.517 -0.291 -1.420 -0.234
0.007 0.089 -0.140 0.517 6.430 0.060 -0.235 -2.107
0.151 -0.102 -1.741 -0.291 0.060 0.581 0.121 -0.027
-0.354 0.236 -0.291 -1.420 -0.235 0.121 0.450 0.102
-0.008 -0.020 0.060 -0.234 -2.107 -0.027 0.102 0.721
total augmentation occupancy for first ion, spin component: 2
0.033 -0.024 0.010 -0.019 0.029 -0.003 0.006 -0.015
-0.024 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.012
0.010 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 -0.000
-0.019 0.001 -0.012 0.027 0.007 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 -0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 982.43983 1844.75588 840.02167 105.74718 -196.31686 -166.52206
Hartree 1629.34936 2376.95028 1578.53046 98.11893 -165.94481 -145.36469
E(xc) -214.88196 -214.15461 -214.43779 -0.10409 0.12091 -0.05483
Local -3183.95531 -4783.32543 -2983.49972 -205.94051 355.97844 312.82522
n-local -86.04345 -89.73718 -91.42316 -0.06311 -3.70461 0.69811
augment 14.27278 14.44587 14.50486 -0.10682 1.26054 -0.01579
Kinetic 854.61489 847.13215 852.26822 2.31978 8.37349 -1.65881
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2597236 -2.9888822 -3.0913116 -0.0286343 -0.2329067 -0.0928562
in kB -0.4352213 -0.3990599 -0.4127358 -0.0038231 -0.0310965 -0.0123977
external PRESSURE = -0.4156723 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.406E+02 0.507E+01 0.133E+02 0.453E+02 -.521E+01 -.126E+02 -.470E+01 0.161E+00 -.634E+00 -.594E-03 -.165E-03 -.420E-04
-.615E+02 0.383E+02 0.124E+03 0.591E+02 -.404E+02 -.123E+03 0.243E+01 0.217E+01 -.143E+01 -.372E-03 -.261E-03 0.121E-03
-.102E+03 -.160E+03 0.764E+02 0.103E+03 0.161E+03 -.761E+02 -.672E+00 -.793E+00 -.252E+00 -.242E-03 -.706E-04 -.351E-04
0.739E+02 0.201E+03 -.700E+02 -.755E+02 -.206E+03 0.735E+02 0.158E+01 0.573E+01 -.341E+01 -.152E-03 0.712E-03 -.479E-03
0.166E+02 0.816E+00 0.114E+01 -.167E+02 -.831E+00 -.112E+01 0.350E-01 0.439E-01 0.672E-02 0.423E-03 0.466E-03 -.108E-03
0.190E+03 -.120E+03 0.242E+02 -.196E+03 0.122E+03 -.265E+02 0.570E+01 -.227E+01 0.231E+01 -.340E-03 -.289E-03 0.371E-04
-.265E+02 0.371E+02 0.691E+02 0.276E+02 -.407E+02 -.733E+02 -.114E+01 0.352E+01 0.428E+01 -.867E-04 -.697E-04 -.825E-05
-.358E+02 -.405E+02 0.577E+02 0.381E+02 0.428E+02 -.624E+02 -.227E+01 -.233E+01 0.468E+01 -.417E-04 -.351E-06 -.312E-04
-.159E+02 -.642E+02 -.312E+02 0.153E+02 0.677E+02 0.358E+02 0.651E+00 -.346E+01 -.459E+01 -.749E-04 -.261E-04 0.153E-04
-.390E+02 0.720E+02 -.971E+01 0.433E+02 -.756E+02 0.996E+01 -.429E+01 0.363E+01 -.226E+00 -.125E-03 0.186E-03 -.965E-04
0.305E+02 0.176E+02 -.717E+02 -.320E+02 -.163E+02 0.768E+02 0.148E+01 -.131E+01 -.521E+01 -.104E-04 0.133E-03 -.154E-03
0.600E+02 0.544E+02 0.220E+02 -.644E+02 -.569E+02 -.245E+02 0.440E+01 0.254E+01 0.249E+01 0.560E-04 0.190E-03 -.626E-04
-.345E+02 0.306E+02 -.170E+01 0.391E+02 -.341E+02 0.194E+01 -.461E+01 0.352E+01 -.244E+00 0.104E-03 0.113E-03 -.229E-04
0.244E+02 -.106E+02 0.444E+02 -.268E+02 0.118E+02 -.495E+02 0.244E+01 -.124E+01 0.511E+01 0.957E-04 0.111E-03 -.224E-04
0.218E+02 -.201E+02 -.418E+02 -.239E+02 0.225E+02 0.466E+02 0.211E+01 -.234E+01 -.486E+01 0.948E-04 0.112E-03 -.188E-04
0.770E+02 0.237E+02 0.907E+00 -.810E+02 -.276E+02 -.988E+00 0.397E+01 0.395E+01 0.969E-01 -.237E-04 -.336E-04 -.336E-05
0.432E+02 -.652E+02 -.359E+02 -.450E+02 0.695E+02 0.391E+02 0.179E+01 -.436E+01 -.317E+01 -.723E-04 -.715E-04 0.950E-05
0.228E+02 -.429E+02 0.634E+02 -.220E+02 0.448E+02 -.687E+02 -.756E+00 -.183E+01 0.520E+01 -.795E-04 -.703E-04 -.305E-05
0.862E+02 0.110E+03 0.173E+03 -.955E+02 -.104E+03 -.204E+03 0.931E+01 -.578E+01 0.315E+02 -.577E-03 -.287E-04 -.724E-04
-.269E+03 0.770E+02 -.180E+03 0.299E+03 -.832E+02 0.196E+03 -.300E+02 0.621E+01 -.162E+02 -.877E-03 0.245E-03 -.232E-03
0.638E+01 -.138E+03 -.213E+03 0.848E+01 0.149E+03 0.243E+03 -.149E+02 -.106E+02 -.306E+02 -.487E-03 -.375E-03 0.699E-04
-----------------------------------------------------------------------------------------------
0.274E+02 0.483E+01 0.151E+02 0.711E-14 0.000E+00 -.114E-12 -.274E+02 -.483E+01 -.150E+02 -.338E-02 0.807E-03 -.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08562 10.11364 10.66535 0.060426 0.020406 0.041938
6.98050 10.80494 9.16783 0.006829 0.008677 -0.041042
7.37885 12.08885 9.13095 -0.029158 0.027051 0.005294
4.77555 7.72636 10.93421 0.003140 -0.051725 0.046913
24.48743 9.99656 9.66311 -0.006095 0.029810 0.018344
3.94852 11.75600 10.82331 0.011305 -0.006327 0.048851
7.20258 10.13020 8.33377 0.000268 -0.012865 -0.004435
7.81504 12.53709 8.23261 0.039741 -0.005331 -0.021577
7.25402 12.74942 9.99410 0.001181 0.006982 -0.012595
5.61710 7.01568 10.97799 -0.019713 0.004127 0.019796
4.48678 7.99889 11.96415 -0.000248 -0.012682 -0.016399
3.91936 7.23575 10.44810 0.015558 0.014272 -0.010280
25.35169 9.33793 9.70877 -0.003330 -0.004848 -0.002793
24.02938 10.22834 8.70403 0.000927 -0.007276 0.005638
24.09020 10.43632 10.57620 0.007353 -0.017320 -0.027991
3.16968 10.97634 10.80685 -0.000304 -0.006856 0.014725
3.60270 12.59931 11.43662 -0.027672 0.005270 0.018617
4.10787 12.11384 9.79218 -0.005519 0.021803 -0.028897
5.12856 8.87184 10.16000 0.013341 0.015870 -0.046020
7.43260 9.77081 11.50002 -0.055109 -0.032790 0.012487
5.16379 11.27100 11.40083 -0.012921 0.003752 -0.020572
-----------------------------------------------------------------------------------
total drift: 0.002075 -0.003764 0.026367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5068026596 eV
energy without entropy= -112.5050789418 energy(sigma->0) = -112.50622809
d Force = 0.6412587E-03[ 0.293E-03, 0.990E-03] d Energy = 0.6364177E-03 0.484E-05
d Force = 0.2625324E+00[ 0.270E+00, 0.255E+00] d Ewald = 0.2625315E+00 0.889E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000636 1 .order -0.000641 -0.000990 -0.000293
(g-gl).g = 0.214E-02 g.g = 0.185E-02 gl.gl = 0.237E-02
g(Force) = 0.185E-02 g(Stress)= 0.000E+00 ortho =-0.270E-04
gamma = 0.90131
trial = 0.54345
opt step = 0.77160 (harmonic = 0.77160) maximal distance =0.00523493
next E = -112.506869 (d E = -0.00070)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1342293E-04 (-0.5025237E-02)
number of electron 53.9999944 magnetization 1.9121769
augmentation part 2.4025252 magnetization 0.2051247
free energy = -0.112506785125E+03 energy without entropy= -0.112505478404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3787261E-04 (-0.9937307E-04)
number of electron 53.9999944 magnetization 1.9119528
augmentation part 2.4034149 magnetization 0.2135754
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4469
0.4469
free energy = -0.112506822998E+03 energy without entropy= -0.112504203779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4037090E-05 (-0.7030194E-05)
number of electron 53.9999944 magnetization 1.9119528
augmentation part 2.4034149 magnetization 0.2135754
free energy = -0.112506827035E+03 energy without entropy= -0.112505267339E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.7015 2 -59.1034 3 -59.3883 4 -59.6383 5 -58.9369
6 -59.5911 7 -42.4242 8 -42.5515 9 -42.4069 10 -41.8049
11 -41.9134 12 -41.9047 13 -42.4238 14 -42.4185 15 -42.4054
16 -41.8449 17 -41.8986 18 -41.9030 19 -80.4338 20 -79.7306
21 -80.3512
E-fermi : -5.6107 XC(G=0): -0.2695 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3934 1.00000
2 -24.8639 1.00000
3 -23.1870 1.00000
4 -19.3148 1.00000
5 -17.1638 1.00000
6 -16.9624 1.00000
7 -16.6876 1.00000
8 -14.5448 1.00000
9 -12.8330 1.00000
10 -11.9048 1.00000
11 -11.5937 1.00000
12 -10.9769 1.00000
13 -10.9140 1.00000
14 -10.6362 1.00000
15 -10.5180 1.00000
16 -10.4911 1.00000
17 -10.4798 1.00000
18 -10.2834 1.00000
19 -9.2950 1.00000
20 -8.4158 1.00000
21 -8.0071 1.00000
22 -7.6497 1.00000
23 -7.3525 1.00000
24 -6.9331 1.00000
25 -6.8049 1.00000
26 -6.6405 1.00000
27 -6.4047 1.00000
28 -5.7489 0.95668
29 -1.8777 -0.00000
30 -0.5915 -0.00000
31 -0.4876 -0.00000
32 -0.1923 0.00000
33 -0.1044 0.00000
34 0.1101 0.00000
35 0.1416 0.00000
36 0.2215 0.00000
37 0.2877 0.00000
38 0.2937 0.00000
39 0.3181 0.00000
40 0.3565 0.00000
41 0.3853 0.00000
42 0.4478 0.00000
43 0.4903 0.00000
44 0.5160 0.00000
45 0.5696 0.00000
46 0.5727 0.00000
47 0.5988 0.00000
48 0.6274 0.00000
49 0.6524 0.00000
50 0.6707 0.00000
51 0.7351 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 -25.3667 1.00000
2 -24.8511 1.00000
3 -22.2129 1.00000
4 -19.1411 1.00000
5 -16.9466 1.00000
6 -16.6829 1.00000
7 -16.2256 1.00000
8 -14.4095 1.00000
9 -12.7859 1.00000
10 -11.8563 1.00000
11 -11.5295 1.00000
12 -10.9531 1.00000
13 -10.8961 1.00000
14 -10.6205 1.00000
15 -10.5111 1.00000
16 -10.2551 1.00000
17 -10.2439 1.00000
18 -10.1836 1.00000
19 -8.9207 1.00000
20 -8.0379 1.00000
21 -7.7211 1.00000
22 -7.3507 1.00000
23 -7.1832 1.00000
24 -6.7211 1.00000
25 -6.6419 1.00000
26 -6.2568 1.00002
27 -5.4725 0.04330
28 -3.1378 -0.00000
29 -1.6047 -0.00000
30 -0.5108 -0.00000
31 -0.3137 -0.00000
32 -0.1636 0.00000
33 -0.0786 0.00000
34 0.1111 0.00000
35 0.1522 0.00000
36 0.2144 0.00000
37 0.2720 0.00000
38 0.3289 0.00000
39 0.3321 0.00000
40 0.3717 0.00000
41 0.3910 0.00000
42 0.4557 0.00000
43 0.4744 0.00000
44 0.5240 0.00000
45 0.5381 0.00000
46 0.5543 0.00000
47 0.5590 0.00000
48 0.6326 0.00000
49 0.6524 0.00000
50 0.6688 0.00000
51 0.7246 0.00000
52 0.7381 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.634 27.401 -0.000 -0.001 -0.014 -0.000 -0.002 -0.025
27.401 38.244 -0.000 -0.001 -0.019 -0.001 -0.002 -0.035
-0.000 -0.000 4.355 0.000 0.000 8.125 0.001 0.000
-0.001 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.014 -0.019 0.000 0.001 4.355 0.000 0.002 8.125
-0.000 -0.001 8.125 0.001 0.000 15.166 0.001 0.000
-0.002 -0.002 0.001 8.126 0.002 0.001 15.169 0.004
-0.025 -0.035 0.000 0.002 8.125 0.000 0.004 15.167
pseudopotential strength for first ion, spin component: 2
19.637 27.405 -0.001 0.001 -0.012 -0.002 0.001 -0.023
27.405 38.249 -0.001 0.001 -0.017 -0.002 0.002 -0.032
-0.001 -0.001 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.127 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.129
-0.002 -0.002 8.127 0.002 -0.000 15.171 0.003 -0.000
0.001 0.002 0.002 8.127 0.003 0.003 15.170 0.005
-0.023 -0.032 -0.000 0.003 8.129 -0.000 0.005 15.174
total augmentation occupancy for first ion, spin component: 1
11.940 -6.205 -0.341 0.774 0.007 0.153 -0.352 -0.008
-6.205 3.420 0.242 -0.540 0.089 -0.103 0.235 -0.020
-0.341 0.242 5.460 0.626 -0.140 -1.742 -0.291 0.060
0.774 -0.540 0.626 4.699 0.517 -0.290 -1.418 -0.234
0.007 0.089 -0.140 0.517 6.429 0.060 -0.235 -2.106
0.153 -0.103 -1.742 -0.290 0.060 0.581 0.121 -0.027
-0.352 0.235 -0.291 -1.418 -0.235 0.121 0.449 0.102
-0.008 -0.020 0.060 -0.234 -2.106 -0.027 0.102 0.721
total augmentation occupancy for first ion, spin component: 2
0.033 -0.024 0.010 -0.019 0.029 -0.003 0.006 -0.015
-0.024 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.013
0.010 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 -0.000
-0.019 0.001 -0.012 0.027 0.007 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.013 -0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 982.74937 1845.01419 839.33921 105.56113 -196.40862 -166.78673
Hartree 1629.64844 2376.79903 1578.12555 97.90265 -165.83072 -145.54366
E(xc) -214.88090 -214.15222 -214.43788 -0.10479 0.12057 -0.05504
Local -3184.57522 -4783.35622 -2982.47432 -205.51143 355.91605 313.26211
n-local -86.04099 -89.73297 -91.43653 -0.05879 -3.70481 0.69183
augment 14.27247 14.44344 14.51008 -0.10742 1.26120 -0.01460
Kinetic 854.60617 847.06383 852.33031 2.32717 8.38446 -1.64872
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2765138 -2.9767699 -3.0994321 0.0085265 -0.2618663 -0.0948057
in kB -0.4374630 -0.3974428 -0.4138200 0.0011384 -0.0349630 -0.0126580
external PRESSURE = -0.4162419 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.405E+02 0.486E+01 0.131E+02 0.453E+02 -.503E+01 -.124E+02 -.470E+01 0.185E+00 -.604E+00 -.947E-03 0.409E-02 0.338E-02
-.616E+02 0.383E+02 0.124E+03 0.592E+02 -.405E+02 -.123E+03 0.243E+01 0.215E+01 -.144E+01 -.154E-01 -.129E-03 -.374E-02
-.102E+03 -.161E+03 0.765E+02 0.103E+03 0.161E+03 -.763E+02 -.670E+00 -.781E+00 -.245E+00 -.719E-02 0.376E-02 0.833E-02
0.740E+02 0.201E+03 -.700E+02 -.756E+02 -.207E+03 0.734E+02 0.159E+01 0.572E+01 -.340E+01 -.334E-04 -.412E-02 0.762E-02
0.168E+02 0.950E+00 0.110E+01 -.168E+02 -.981E+00 -.108E+01 0.411E-01 0.620E-01 0.105E-01 0.478E-02 0.101E-01 0.386E-02
0.190E+03 -.120E+03 0.241E+02 -.196E+03 0.122E+03 -.264E+02 0.570E+01 -.227E+01 0.231E+01 0.133E-01 -.280E-02 -.121E-01
-.265E+02 0.372E+02 0.690E+02 0.276E+02 -.407E+02 -.733E+02 -.114E+01 0.352E+01 0.427E+01 -.304E-02 0.236E-02 -.981E-03
-.358E+02 -.405E+02 0.577E+02 0.381E+02 0.428E+02 -.624E+02 -.226E+01 -.233E+01 0.468E+01 -.877E-03 0.960E-03 0.214E-02
-.159E+02 -.642E+02 -.312E+02 0.152E+02 0.677E+02 0.357E+02 0.653E+00 -.346E+01 -.458E+01 -.430E-03 -.158E-02 0.114E-02
-.390E+02 0.720E+02 -.976E+01 0.432E+02 -.756E+02 0.100E+02 -.428E+01 0.362E+01 -.232E+00 -.286E-02 0.189E-02 0.551E-03
0.306E+02 0.176E+02 -.716E+02 -.321E+02 -.163E+02 0.768E+02 0.148E+01 -.131E+01 -.520E+01 0.170E-02 -.989E-03 -.178E-02
0.599E+02 0.544E+02 0.221E+02 -.643E+02 -.569E+02 -.246E+02 0.439E+01 0.254E+01 0.249E+01 0.157E-02 0.503E-03 0.351E-02
-.345E+02 0.305E+02 -.171E+01 0.391E+02 -.340E+02 0.195E+01 -.462E+01 0.351E+01 -.245E+00 0.471E-02 -.159E-02 0.751E-03
0.244E+02 -.106E+02 0.444E+02 -.268E+02 0.119E+02 -.496E+02 0.244E+01 -.125E+01 0.512E+01 -.123E-02 0.240E-02 -.376E-02
0.218E+02 -.202E+02 -.418E+02 -.239E+02 0.225E+02 0.466E+02 0.211E+01 -.235E+01 -.485E+01 -.410E-03 0.277E-02 0.347E-02
0.770E+02 0.238E+02 0.875E+00 -.809E+02 -.277E+02 -.952E+00 0.396E+01 0.396E+01 0.955E-01 0.901E-03 -.528E-03 -.274E-02
0.433E+02 -.651E+02 -.360E+02 -.451E+02 0.694E+02 0.392E+02 0.179E+01 -.435E+01 -.317E+01 0.274E-02 0.526E-03 -.208E-02
0.229E+02 -.429E+02 0.634E+02 -.221E+02 0.448E+02 -.686E+02 -.749E+00 -.184E+01 0.520E+01 0.357E-02 -.229E-02 -.401E-03
0.862E+02 0.109E+03 0.173E+03 -.954E+02 -.104E+03 -.204E+03 0.928E+01 -.580E+01 0.315E+02 -.243E-01 -.116E-01 -.149E-01
-.269E+03 0.771E+02 -.180E+03 0.299E+03 -.834E+02 0.196E+03 -.300E+02 0.624E+01 -.162E+02 -.132E-01 0.251E-01 -.900E-02
0.617E+01 -.138E+03 -.213E+03 0.873E+01 0.149E+03 0.243E+03 -.149E+02 -.106E+02 -.305E+02 0.267E-02 -.516E-01 0.656E-02
-----------------------------------------------------------------------------------------------
0.275E+02 0.484E+01 0.150E+02 0.284E-13 0.000E+00 -.853E-13 -.274E+02 -.482E+01 -.149E+02 -.340E-01 -.229E-01 -.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08590 10.11415 10.66582 0.064815 0.025058 0.050847
6.98141 10.80485 9.16872 0.004715 -0.026269 -0.058006
7.37923 12.08822 9.13001 -0.023577 0.060253 0.013503
4.77570 7.72709 10.93340 0.001553 -0.079180 0.063873
24.48679 9.99551 9.66292 -0.012743 0.041696 0.030561
3.94784 11.75637 10.82405 0.008059 -0.013061 0.050584
7.20322 10.12849 8.33532 -0.000411 -0.004379 0.004727
7.81508 12.53642 8.23149 0.040124 -0.009155 -0.023539
7.25396 12.74986 9.99251 0.002511 0.004504 -0.015092
5.61750 7.01574 10.97834 -0.032185 0.015629 0.016623
4.48603 7.99914 11.96367 0.000255 -0.015704 -0.026487
3.91978 7.23624 10.44612 0.023873 0.019064 -0.003946
25.35174 9.33834 9.70860 0.002503 -0.011749 -0.003138
24.02964 10.22859 8.70397 -0.001429 -0.008431 0.001230
24.09037 10.43660 10.57602 0.010021 -0.022996 -0.036169
3.17038 10.97527 10.80794 -0.001765 -0.002830 0.014128
3.60117 12.59890 11.43813 -0.025724 0.002831 0.016826
4.10572 12.11467 9.79284 -0.004293 0.023001 -0.028688
5.12929 8.87232 10.16049 0.013463 0.028551 -0.057390
7.43301 9.76992 11.50019 -0.064390 -0.026133 0.010282
5.16405 11.27243 11.40044 -0.005374 -0.000700 -0.020728
-----------------------------------------------------------------------------------
total drift: 0.001018 -0.002709 0.026065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5068270346 eV
energy without entropy= -112.5052673389 energy(sigma->0) = -112.50630714
d Force = 0.6966542E-04[ 0.165E-04, 0.123E-03] d Energy = 0.2437499E-04 0.453E-04
d Force = 0.1146079E+00[ 0.116E+00, 0.113E+00] d Ewald = 0.1146079E+00 0.662E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4135970E-03 (-0.2128168E-01)
number of electron 53.9999942 magnetization 1.9117942
augmentation part 2.4032617 magnetization 0.2100579
free energy = -0.112507236594E+03 energy without entropy= -0.112505080241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1011591E-03 (-0.3912240E-03)
number of electron 53.9999942 magnetization 1.9116995
augmentation part 2.4029660 magnetization 0.2086637
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8195
0.8195
free energy = -0.112507337754E+03 energy without entropy= -0.112505367875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9104451E-04 (-0.1745140E-04)
number of electron 53.9999942 magnetization 1.9120667
augmentation part 2.4023992 magnetization 0.2014193
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
0.7348 0.7348
free energy = -0.112507428798E+03 energy without entropy= -0.112506638384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7213201E-04 (-0.1466790E-04)
number of electron 53.9999942 magnetization 1.9119252
augmentation part 2.4035927 magnetization 0.2160391
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
1.9761 0.7208 0.2926
free energy = -0.112507500930E+03 energy without entropy= -0.112504479692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1900172E-04 (-0.6106884E-05)
number of electron 53.9999942 magnetization 1.9116682
augmentation part 2.4035304 magnetization 0.2159884
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
2.2989 0.7866 0.5025 0.5025
free energy = -0.112507519932E+03 energy without entropy= -0.112504456359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5618432E-05 (-0.5073509E-05)
number of electron 53.9999942 magnetization 1.9116682
augmentation part 2.4035304 magnetization 0.2159884
free energy = -0.112507525550E+03 energy without entropy= -0.112506275092E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6983 2 -59.1032 3 -59.3879 4 -59.6394 5 -58.9369
6 -59.5939 7 -42.4293 8 -42.5449 9 -42.4191 10 -41.8107
11 -41.9211 12 -41.9036 13 -42.4232 14 -42.4210 15 -42.4193
16 -41.8400 17 -41.8939 18 -41.8890 19 -80.4240 20 -79.7276
21 -80.3537
E-fermi : -5.6133 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 -25.3849 1.00000
2 -24.8586 1.00000
3 -23.1914 1.00000
4 -19.3134 1.00000
5 -17.1691 1.00000
6 -16.9606 1.00000
7 -16.6845 1.00000
8 -14.5473 1.00000
9 -12.8299 1.00000
10 -11.9000 1.00000
11 -11.5938 1.00000
12 -10.9742 1.00000
13 -10.9102 1.00000
14 -10.6332 1.00000
15 -10.5172 1.00000
16 -10.4909 1.00000
17 -10.4882 1.00000
18 -10.2838 1.00000
19 -9.2956 1.00000
20 -8.4187 1.00000
21 -8.0029 1.00000
22 -7.6474 1.00000
23 -7.3532 1.00000
24 -6.9315 1.00000
25 -6.8025 1.00000
26 -6.6369 1.00000
27 -6.4035 1.00000
28 -5.7522 0.95779
29 -1.8766 -0.00000
30 -0.5973 -0.00000
31 -0.4898 -0.00000
32 -0.1925 0.00000
33 -0.1085 0.00000
34 0.1043 0.00000
35 0.1446 0.00000
36 0.2184 0.00000
37 0.2793 0.00000
38 0.2857 0.00000
39 0.3120 0.00000
40 0.3538 0.00000
41 0.3849 0.00000
42 0.4457 0.00000
43 0.4859 0.00000
44 0.5112 0.00000
45 0.5585 0.00000
46 0.5633 0.00000
47 0.5896 0.00000
48 0.6222 0.00000
49 0.6539 0.00000
50 0.6733 0.00000
51 0.7322 0.00000
52 0.7614 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3578 1.00000
2 -24.8457 1.00000
3 -22.2203 1.00000
4 -19.1392 1.00000
5 -16.9448 1.00000
6 -16.6799 1.00000
7 -16.2307 1.00000
8 -14.4115 1.00000
9 -12.7825 1.00000
10 -11.8516 1.00000
11 -11.5290 1.00000
12 -10.9501 1.00000
13 -10.8923 1.00000
14 -10.6173 1.00000
15 -10.5103 1.00000
16 -10.2552 1.00000
17 -10.2525 1.00000
18 -10.1851 1.00000
19 -8.9197 1.00000
20 -8.0383 1.00000
21 -7.7189 1.00000
22 -7.3493 1.00000
23 -7.1842 1.00000
24 -6.7177 1.00000
25 -6.6396 1.00000
26 -6.2572 1.00003
27 -5.4745 0.04218
28 -3.1394 -0.00000
29 -1.6031 -0.00000
30 -0.5069 -0.00000
31 -0.3089 -0.00000
32 -0.1632 0.00000
33 -0.0700 0.00000
34 0.1254 0.00000
35 0.1556 0.00000
36 0.2167 0.00000
37 0.2855 0.00000
38 0.3425 0.00000
39 0.3477 0.00000
40 0.3852 0.00000
41 0.4074 0.00000
42 0.4718 0.00000
43 0.4874 0.00000
44 0.5340 0.00000
45 0.5482 0.00000
46 0.5774 0.00000
47 0.5816 0.00000
48 0.6498 0.00000
49 0.6645 0.00000
50 0.6756 0.00000
51 0.7399 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
19.634 27.400 0.000 -0.001 -0.013 0.000 -0.001 -0.025
27.400 38.243 0.000 -0.001 -0.019 0.000 -0.002 -0.035
0.000 0.000 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.019 0.000 0.001 4.355 0.000 0.002 8.125
0.000 0.000 8.124 0.001 0.000 15.166 0.001 0.000
-0.001 -0.002 0.001 8.126 0.002 0.001 15.169 0.004
-0.025 -0.035 0.000 0.002 8.125 0.000 0.004 15.167
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.001 0.001 -0.012 -0.001 0.002 -0.023
27.404 38.249 -0.001 0.001 -0.017 -0.002 0.002 -0.032
-0.001 -0.001 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.127 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.129
-0.001 -0.002 8.127 0.002 -0.000 15.171 0.003 -0.000
0.002 0.002 0.002 8.127 0.003 0.003 15.170 0.005
-0.023 -0.032 -0.000 0.003 8.129 -0.000 0.005 15.174
total augmentation occupancy for first ion, spin component: 1
11.949 -6.211 -0.348 0.777 0.028 0.156 -0.353 -0.017
-6.211 3.423 0.245 -0.542 0.076 -0.105 0.236 -0.015
-0.348 0.245 5.458 0.617 -0.155 -1.742 -0.287 0.066
0.777 -0.542 0.617 4.700 0.527 -0.286 -1.419 -0.237
0.028 0.076 -0.155 0.527 6.439 0.066 -0.238 -2.110
0.156 -0.105 -1.742 -0.286 0.066 0.581 0.119 -0.029
-0.353 0.236 -0.287 -1.419 -0.238 0.119 0.450 0.103
-0.017 -0.015 0.066 -0.237 -2.110 -0.029 0.103 0.722
total augmentation occupancy for first ion, spin component: 2
0.033 -0.025 0.010 -0.019 0.030 -0.003 0.006 -0.015
-0.025 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.013
0.010 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 0.000
-0.019 0.001 -0.012 0.027 0.007 0.004 -0.011 -0.002
0.030 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.013 0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 983.48336 1844.59699 838.39872 104.09896 -195.99458 -167.04796
Hartree 1629.87242 2376.41670 1577.50780 97.28987 -165.53828 -145.91956
E(xc) -214.88065 -214.15009 -214.43822 -0.10631 0.12181 -0.05708
Local -3185.46659 -4782.55788 -2981.02313 -203.55031 355.27954 313.91240
n-local -86.01234 -89.73609 -91.43792 -0.08396 -3.72839 0.71908
augment 14.26599 14.43653 14.51849 -0.10324 1.26161 -0.01382
Kinetic 854.55814 846.95748 852.42071 2.44599 8.37634 -1.64270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2355239 -3.0922081 -3.1094169 -0.0089961 -0.2219348 -0.0496400
in kB -0.4319903 -0.4128555 -0.4151531 -0.0012011 -0.0296316 -0.0066277
external PRESSURE = -0.4199996 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.439E+01 0.127E+02 0.451E+02 -.462E+01 -.120E+02 -.482E+01 0.250E+00 -.627E+00 0.237E-01 -.211E-02 0.907E-02
-.619E+02 0.383E+02 0.124E+03 0.595E+02 -.404E+02 -.123E+03 0.242E+01 0.215E+01 -.142E+01 0.810E-02 -.363E-02 0.159E-01
-.102E+03 -.160E+03 0.768E+02 0.103E+03 0.161E+03 -.765E+02 -.664E+00 -.792E+00 -.256E+00 0.592E-03 -.123E-01 0.515E-02
0.740E+02 0.201E+03 -.697E+02 -.756E+02 -.206E+03 0.731E+02 0.159E+01 0.573E+01 -.340E+01 0.767E-02 0.359E-02 0.317E-02
0.169E+02 0.125E+01 0.110E+01 -.170E+02 -.130E+01 -.110E+01 0.670E-01 0.676E-01 -.667E-02 -.666E-03 0.686E-03 0.486E-03
0.190E+03 -.119E+03 0.239E+02 -.196E+03 0.122E+03 -.262E+02 0.572E+01 -.226E+01 0.228E+01 0.726E-02 -.416E-02 0.616E-02
-.265E+02 0.373E+02 0.689E+02 0.277E+02 -.409E+02 -.732E+02 -.114E+01 0.354E+01 0.426E+01 0.568E-03 0.150E-02 0.428E-02
-.358E+02 -.404E+02 0.577E+02 0.381E+02 0.427E+02 -.624E+02 -.226E+01 -.232E+01 0.468E+01 -.670E-03 -.209E-02 0.263E-02
-.158E+02 -.643E+02 -.311E+02 0.152E+02 0.678E+02 0.357E+02 0.657E+00 -.348E+01 -.459E+01 0.458E-03 -.349E-02 -.481E-03
-.390E+02 0.719E+02 -.983E+01 0.432E+02 -.756E+02 0.101E+02 -.429E+01 0.362E+01 -.240E+00 0.156E-02 0.169E-02 0.365E-03
0.307E+02 0.176E+02 -.716E+02 -.322E+02 -.163E+02 0.768E+02 0.149E+01 -.131E+01 -.521E+01 0.210E-02 0.132E-02 0.325E-03
0.599E+02 0.543E+02 0.223E+02 -.642E+02 -.568E+02 -.248E+02 0.438E+01 0.253E+01 0.251E+01 0.106E-02 0.407E-03 0.391E-03
-.346E+02 0.304E+02 -.168E+01 0.392E+02 -.339E+02 0.192E+01 -.463E+01 0.350E+01 -.241E+00 0.852E-02 -.618E-02 0.489E-03
0.243E+02 -.107E+02 0.445E+02 -.267E+02 0.120E+02 -.496E+02 0.243E+01 -.125E+01 0.512E+01 -.432E-02 0.241E-02 -.909E-02
0.217E+02 -.203E+02 -.418E+02 -.239E+02 0.226E+02 0.467E+02 0.211E+01 -.236E+01 -.487E+01 -.369E-02 0.434E-02 0.865E-02
0.769E+02 0.239E+02 0.824E+00 -.808E+02 -.279E+02 -.905E+00 0.394E+01 0.397E+01 0.956E-01 0.133E-02 -.339E-03 0.898E-03
0.434E+02 -.649E+02 -.360E+02 -.452E+02 0.693E+02 0.392E+02 0.180E+01 -.434E+01 -.317E+01 0.117E-02 -.630E-03 0.761E-03
0.230E+02 -.429E+02 0.633E+02 -.223E+02 0.448E+02 -.685E+02 -.727E+00 -.183E+01 0.518E+01 0.190E-02 -.480E-03 -.990E-04
0.861E+02 0.109E+03 0.172E+03 -.953E+02 -.104E+03 -.204E+03 0.923E+01 -.579E+01 0.315E+02 0.263E-01 0.139E-01 0.837E-02
-.269E+03 0.774E+02 -.180E+03 0.299E+03 -.838E+02 0.196E+03 -.300E+02 0.638E+01 -.162E+02 -.101E-01 -.438E-02 0.196E-02
0.568E+01 -.139E+03 -.212E+03 0.930E+01 0.149E+03 0.242E+03 -.150E+02 -.107E+02 -.304E+02 0.207E-01 -.330E-02 -.441E-03
-----------------------------------------------------------------------------------------------
0.276E+02 0.467E+01 0.149E+02 -.142E-13 0.000E+00 -.284E-13 -.277E+02 -.466E+01 -.149E+02 0.936E-01 -.132E-01 0.590E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08776 10.11566 10.66777 -0.007496 0.016467 0.010264
6.98335 10.80415 9.16938 0.002165 -0.006857 -0.041947
7.37952 12.08814 9.12838 -0.009443 0.038488 -0.023271
4.77604 7.72702 10.93301 -0.001522 -0.039867 0.023186
24.48524 9.99420 9.66315 0.017483 0.025097 -0.000849
3.94664 11.75687 10.82654 -0.000697 -0.003280 -0.008310
7.20452 10.12495 8.33854 0.006066 -0.004924 -0.004773
7.81595 12.53489 8.22876 0.029946 -0.013276 -0.011881
7.25389 12.75085 9.98899 -0.000646 0.019401 0.005452
5.61767 7.01618 10.97938 -0.025511 0.011120 0.014431
4.48451 7.99933 11.96217 -0.005711 -0.015733 -0.017419
3.92111 7.23760 10.44204 0.031611 0.017604 0.008353
25.35190 9.33894 9.70819 -0.005335 -0.008177 -0.001495
24.03013 10.22894 8.70387 -0.006325 -0.007601 -0.001991
24.09092 10.43670 10.57496 -0.006100 -0.008265 -0.002826
3.17175 10.97303 10.81042 -0.003555 0.002474 0.014238
3.59756 12.59812 11.44151 -0.016914 -0.004895 0.015313
4.10128 12.11679 9.79361 -0.009410 0.008843 0.019219
5.13103 8.87387 10.16033 0.005400 0.006161 -0.030167
7.43259 9.76760 11.50074 -0.019070 -0.023332 0.040307
5.16445 11.27530 11.39924 0.025063 -0.009448 -0.005835
-----------------------------------------------------------------------------------
total drift: -0.000311 -0.004827 0.025407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5075255503 eV
energy without entropy= -112.5062750922 energy(sigma->0) = -112.50710873
d Force = 0.7440463E-03[ 0.427E-03, 0.106E-02] d Energy = 0.6985157E-03 0.455E-04
d Force = 0.6237072E+00[ 0.630E+00, 0.618E+00] d Ewald = 0.6237060E+00 0.116E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000699 1 .order -0.000744 -0.001061 -0.000427
(g-gl).g = 0.209E-02 g.g = 0.252E-02 gl.gl = 0.185E-02
g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho = 0.721E-04
gamma = 1.13151
trial = 0.40804
opt step = 0.68250 (harmonic = 0.68250) maximal distance =0.00565168
next E = -112.507715 (d E = -0.00089)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4231100E-04 (-0.9685439E-02)
number of electron 53.9999941 magnetization 1.9113968
augmentation part 2.4033729 magnetization 0.2116868
free energy = -0.112507562243E+03 energy without entropy= -0.112505073040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1993614E-04 (-0.1877617E-03)
number of electron 53.9999941 magnetization 1.9115512
augmentation part 2.4026988 magnetization 0.2044441
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6047
0.6047
free energy = -0.112507582179E+03 energy without entropy= -0.112506204795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9679856E-04 (-0.1026828E-04)
number of electron 53.9999941 magnetization 1.9117000
augmentation part 2.4028561 magnetization 0.2062058
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9837
1.3012 0.6662
free energy = -0.112507678978E+03 energy without entropy= -0.112506071712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3693469E-04 (-0.7055518E-05)
number of electron 53.9999941 magnetization 1.9114963
augmentation part 2.4037535 magnetization 0.2186461
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7151
1.3263 0.4629 0.3561
free energy = -0.112507715912E+03 energy without entropy= -0.112504205903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2277552E-04 (-0.2808240E-05)
number of electron 53.9999941 magnetization 1.9113879
augmentation part 2.4031211 magnetization 0.2100476
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
2.2675 0.7746 0.4434 0.4434
free energy = -0.112507693137E+03 energy without entropy= -0.112505451519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3115737E-04 (-0.8826163E-06)
number of electron 53.9999941 magnetization 1.9114186
augmentation part 2.4028708 magnetization 0.2057287
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9531
2.2846 0.8739 0.7217 0.4427 0.4427
free energy = -0.112507724294E+03 energy without entropy= -0.112506144508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2236628E-04 (-0.3172867E-06)
number of electron 53.9999941 magnetization 1.9113896
augmentation part 2.4029993 magnetization 0.2078000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
2.3481 1.0199 1.0199 0.6525 0.4391 0.4391
free energy = -0.112507746660E+03 energy without entropy= -0.112505845422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1140404E-04 (-0.6063300E-07)
number of electron 53.9999941 magnetization 1.9113646
augmentation part 2.4029815 magnetization 0.2075938
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9979
2.3895 1.1617 1.1617 0.4400 0.4400 0.6307 0.7620
free energy = -0.112507758064E+03 energy without entropy= -0.112505884706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8622636E-05 (-0.1869702E-07)
number of electron 53.9999941 magnetization 1.9113646
augmentation part 2.4029815 magnetization 0.2075938
free energy = -0.112507766687E+03 energy without entropy= -0.112505921603E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6961 2 -59.1051 3 -59.3892 4 -59.6376 5 -58.9359
6 -59.5940 7 -42.4323 8 -42.5425 9 -42.4250 10 -41.8136
11 -41.9244 12 -41.9022 13 -42.4221 14 -42.4226 15 -42.4275
16 -41.8370 17 -41.8922 18 -41.8759 19 -80.4156 20 -79.7292
21 -80.3550
E-fermi : -5.6156 XC(G=0): -0.2692 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3784 1.00000
2 -24.8538 1.00000
3 -23.1961 1.00000
4 -19.3136 1.00000
5 -17.1719 1.00000
6 -16.9583 1.00000
7 -16.6813 1.00000
8 -14.5495 1.00000
9 -12.8270 1.00000
10 -11.8964 1.00000
11 -11.5935 1.00000
12 -10.9719 1.00000
13 -10.9067 1.00000
14 -10.6301 1.00000
15 -10.5157 1.00000
16 -10.4936 1.00000
17 -10.4898 1.00000
18 -10.2844 1.00000
19 -9.2971 1.00000
20 -8.4213 1.00000
21 -8.0005 1.00000
22 -7.6456 1.00000
23 -7.3538 1.00000
24 -6.9305 1.00000
25 -6.8019 1.00000
26 -6.6346 1.00000
27 -6.4021 1.00000
28 -5.7532 0.95564
29 -1.8766 -0.00000
30 -0.5970 -0.00000
31 -0.4906 -0.00000
32 -0.1960 0.00000
33 -0.1081 0.00000
34 0.1015 0.00000
35 0.1285 0.00000
36 0.2076 0.00000
37 0.2707 0.00000
38 0.2722 0.00000
39 0.2995 0.00000
40 0.3383 0.00000
41 0.3708 0.00000
42 0.4347 0.00000
43 0.4734 0.00000
44 0.5010 0.00000
45 0.5458 0.00000
46 0.5491 0.00000
47 0.5732 0.00000
48 0.6093 0.00000
49 0.6315 0.00000
50 0.6527 0.00000
51 0.7202 0.00000
52 0.7441 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3511 1.00000
2 -24.8408 1.00000
3 -22.2274 1.00000
4 -19.1388 1.00000
5 -16.9425 1.00000
6 -16.6766 1.00000
7 -16.2333 1.00000
8 -14.4132 1.00000
9 -12.7794 1.00000
10 -11.8478 1.00000
11 -11.5283 1.00000
12 -10.9473 1.00000
13 -10.8887 1.00000
14 -10.6140 1.00000
15 -10.5089 1.00000
16 -10.2576 1.00000
17 -10.2540 1.00000
18 -10.1864 1.00000
19 -8.9199 1.00000
20 -8.0386 1.00000
21 -7.7170 1.00000
22 -7.3490 1.00000
23 -7.1848 1.00000
24 -6.7149 1.00000
25 -6.6376 1.00000
26 -6.2579 1.00003
27 -5.4779 0.04434
28 -3.1404 -0.00000
29 -1.6029 -0.00000
30 -0.5110 -0.00000
31 -0.3225 -0.00000
32 -0.1660 0.00000
33 -0.0740 0.00000
34 0.1311 0.00000
35 0.1560 0.00000
36 0.2207 0.00000
37 0.2946 0.00000
38 0.3315 0.00000
39 0.3492 0.00000
40 0.3779 0.00000
41 0.4051 0.00000
42 0.4734 0.00000
43 0.4947 0.00000
44 0.5377 0.00000
45 0.5526 0.00000
46 0.5730 0.00000
47 0.5907 0.00000
48 0.6595 0.00000
49 0.6755 0.00000
50 0.6839 0.00000
51 0.7391 0.00000
52 0.7567 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.634 27.400 0.000 -0.001 -0.013 0.000 -0.001 -0.025
27.400 38.243 0.000 -0.001 -0.019 0.000 -0.001 -0.035
0.000 0.000 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.019 0.000 0.001 4.355 0.000 0.002 8.125
0.000 0.000 8.124 0.001 0.000 15.166 0.001 0.000
-0.001 -0.001 0.001 8.126 0.002 0.001 15.169 0.004
-0.025 -0.035 0.000 0.002 8.125 0.000 0.004 15.167
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.000 0.001 -0.012 -0.001 0.002 -0.023
27.404 38.248 -0.001 0.001 -0.017 -0.001 0.003 -0.032
-0.000 -0.001 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.127 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.129
-0.001 -0.001 8.127 0.002 -0.000 15.171 0.003 -0.000
0.002 0.003 0.002 8.127 0.003 0.003 15.170 0.006
-0.023 -0.032 -0.000 0.003 8.129 -0.000 0.006 15.174
total augmentation occupancy for first ion, spin component: 1
11.955 -6.215 -0.354 0.778 0.043 0.159 -0.354 -0.023
-6.215 3.426 0.248 -0.543 0.068 -0.106 0.236 -0.012
-0.354 0.248 5.457 0.611 -0.166 -1.741 -0.285 0.070
0.778 -0.543 0.611 4.701 0.535 -0.284 -1.419 -0.240
0.043 0.068 -0.166 0.535 6.446 0.070 -0.241 -2.113
0.159 -0.106 -1.741 -0.284 0.070 0.581 0.118 -0.031
-0.354 0.236 -0.285 -1.419 -0.241 0.118 0.450 0.104
-0.023 -0.012 0.070 -0.240 -2.113 -0.031 0.104 0.723
total augmentation occupancy for first ion, spin component: 2
0.034 -0.025 0.010 -0.019 0.030 -0.003 0.006 -0.016
-0.025 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.013
0.010 -0.002 -0.003 -0.013 -0.002 -0.002 0.004 0.000
-0.019 0.001 -0.013 0.028 0.007 0.004 -0.012 -0.002
0.030 -0.033 -0.002 0.007 0.012 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.012 -0.002 -0.002 0.004 0.001
-0.016 0.013 0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 983.97242 1844.31452 837.76582 103.11800 -195.71939 -167.22673
Hartree 1630.06459 2376.36319 1577.33537 96.86878 -165.40277 -146.15433
E(xc) -214.88008 -214.14808 -214.43839 -0.10727 0.12252 -0.05844
Local -3186.08136 -4782.17159 -2980.30589 -202.20881 354.94808 314.33309
n-local -85.99129 -89.73643 -91.45853 -0.09642 -3.73870 0.73650
augment 14.26608 14.43772 14.53237 -0.09977 1.25942 -0.01461
Kinetic 854.52428 846.87627 852.54887 2.50022 8.35059 -1.64466
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1812087 -3.1202583 -3.0762411 -0.0252658 -0.1802414 -0.0291766
in kB -0.4247384 -0.4166006 -0.4107236 -0.0033734 -0.0240649 -0.0038955
external PRESSURE = -0.4173542 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.401E+02 0.406E+01 0.124E+02 0.450E+02 -.435E+01 -.118E+02 -.489E+01 0.298E+00 -.634E+00 0.133E-02 -.367E-03 0.112E-02
-.620E+02 0.382E+02 0.124E+03 0.596E+02 -.404E+02 -.123E+03 0.241E+01 0.216E+01 -.141E+01 0.105E-02 -.616E-03 0.108E-02
-.102E+03 -.160E+03 0.769E+02 0.103E+03 0.161E+03 -.767E+02 -.658E+00 -.803E+00 -.265E+00 0.740E-03 -.275E-03 0.361E-03
0.741E+02 0.200E+03 -.695E+02 -.757E+02 -.206E+03 0.729E+02 0.159E+01 0.573E+01 -.340E+01 0.323E-03 0.606E-04 0.523E-03
0.170E+02 0.145E+01 0.110E+01 -.171E+02 -.151E+01 -.111E+01 0.863E-01 0.724E-01 -.193E-01 0.265E-03 0.644E-03 -.812E-05
0.190E+03 -.119E+03 0.237E+02 -.196E+03 0.122E+03 -.260E+02 0.573E+01 -.225E+01 0.225E+01 0.227E-03 -.451E-03 0.152E-02
-.265E+02 0.374E+02 0.688E+02 0.277E+02 -.410E+02 -.731E+02 -.113E+01 0.356E+01 0.426E+01 0.204E-03 -.293E-04 0.191E-03
-.358E+02 -.403E+02 0.577E+02 0.380E+02 0.426E+02 -.624E+02 -.226E+01 -.231E+01 0.468E+01 0.138E-03 -.294E-04 0.780E-04
-.158E+02 -.643E+02 -.310E+02 0.151E+02 0.679E+02 0.356E+02 0.659E+00 -.349E+01 -.459E+01 0.150E-03 -.869E-04 0.118E-03
-.390E+02 0.719E+02 -.988E+01 0.432E+02 -.756E+02 0.101E+02 -.429E+01 0.363E+01 -.245E+00 0.704E-04 0.436E-04 0.781E-04
0.308E+02 0.176E+02 -.715E+02 -.323E+02 -.163E+02 0.767E+02 0.150E+01 -.131E+01 -.521E+01 0.841E-04 0.875E-04 0.165E-03
0.598E+02 0.542E+02 0.224E+02 -.642E+02 -.567E+02 -.249E+02 0.437E+01 0.252E+01 0.252E+01 0.184E-04 -.412E-04 0.816E-04
-.346E+02 0.304E+02 -.166E+01 0.392E+02 -.339E+02 0.190E+01 -.463E+01 0.349E+01 -.238E+00 0.393E-03 -.896E-04 0.396E-05
0.242E+02 -.108E+02 0.445E+02 -.267E+02 0.120E+02 -.496E+02 0.243E+01 -.126E+01 0.513E+01 -.699E-04 0.229E-03 -.344E-03
0.217E+02 -.204E+02 -.418E+02 -.238E+02 0.227E+02 0.467E+02 0.211E+01 -.238E+01 -.488E+01 -.455E-04 0.297E-03 0.295E-03
0.768E+02 0.240E+02 0.792E+00 -.808E+02 -.280E+02 -.873E+00 0.393E+01 0.398E+01 0.962E-01 0.144E-04 -.396E-04 0.298E-03
0.434E+02 -.648E+02 -.361E+02 -.453E+02 0.692E+02 0.393E+02 0.181E+01 -.433E+01 -.317E+01 0.148E-04 -.818E-04 0.268E-03
0.231E+02 -.429E+02 0.632E+02 -.224E+02 0.447E+02 -.683E+02 -.713E+00 -.183E+01 0.516E+01 0.729E-04 -.614E-05 0.117E-03
0.861E+02 0.109E+03 0.172E+03 -.953E+02 -.104E+03 -.204E+03 0.921E+01 -.578E+01 0.315E+02 0.186E-02 0.656E-03 0.106E-02
-.269E+03 0.775E+02 -.180E+03 0.299E+03 -.840E+02 0.196E+03 -.300E+02 0.647E+01 -.162E+02 -.601E-03 -.140E-03 0.711E-03
0.538E+01 -.139E+03 -.211E+03 0.968E+01 0.150E+03 0.242E+03 -.150E+02 -.107E+02 -.303E+02 0.976E-03 0.633E-04 0.129E-02
-----------------------------------------------------------------------------------------------
0.278E+02 0.452E+01 0.149E+02 -.213E-13 -.114E-12 0.000E+00 -.278E+02 -.453E+01 -.149E+02 0.722E-02 -.172E-03 0.900E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08901 10.11668 10.66909 -0.043268 0.008195 -0.011327
6.98465 10.80367 9.16983 0.000885 0.008163 -0.029955
7.37971 12.08808 9.12728 -0.001163 0.019258 -0.049544
4.77627 7.72697 10.93275 -0.003102 -0.012587 -0.005509
24.48420 9.99332 9.66330 0.038402 0.013079 -0.022936
3.94584 11.75721 10.82822 -0.009422 0.004076 -0.048726
7.20539 10.12257 8.34071 0.010521 -0.004167 -0.010320
7.81654 12.53387 8.22693 0.023013 -0.017078 -0.002577
7.25384 12.75151 9.98662 -0.003232 0.029020 0.018373
5.61779 7.01648 10.98007 -0.020189 0.007657 0.012627
4.48349 7.99946 11.96116 -0.009999 -0.015252 -0.010461
3.92200 7.23851 10.43930 0.036480 0.016660 0.016223
25.35200 9.33935 9.70791 -0.005421 -0.010256 -0.000229
24.03047 10.22917 8.70380 -0.012771 -0.005906 -0.010184
24.09128 10.43677 10.57424 -0.019867 0.004413 0.025507
3.17267 10.97153 10.81210 -0.004700 0.006344 0.014530
3.59513 12.59760 11.44378 -0.011185 -0.010135 0.014473
4.09829 12.11821 9.79412 -0.012847 -0.000175 0.049878
5.13220 8.87491 10.16023 0.002130 -0.005881 -0.011873
7.43231 9.76603 11.50111 0.001380 -0.020576 0.059222
5.16473 11.27723 11.39844 0.044355 -0.014852 0.002810
-----------------------------------------------------------------------------------
total drift: 0.000785 -0.006746 0.027223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5077666870 eV
energy without entropy= -112.5059216030 energy(sigma->0) = -112.50715166
d Force = 0.1567027E-03[ 0.263E-04, 0.287E-03] d Energy = 0.2411368E-03-0.844E-04
d Force = 0.4263170E+00[ 0.429E+00, 0.424E+00] d Ewald = 0.4263167E+00 0.345E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2661030E-03 (-0.1079401E-01)
number of electron 53.9999940 magnetization 1.9114319
augmentation part 2.4026560 magnetization 0.2062091
free energy = -0.112508024167E+03 energy without entropy= -0.112506377321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5100287E-04 (-0.2245153E-03)
number of electron 53.9999940 magnetization 1.9112109
augmentation part 2.4029703 magnetization 0.2111564
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6674
0.6674
free energy = -0.112508075170E+03 energy without entropy= -0.112505649296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1048491E-03 (-0.9796492E-05)
number of electron 53.9999940 magnetization 1.9113533
augmentation part 2.4024262 magnetization 0.2041538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6805
0.9156 0.4455
free energy = -0.112508180019E+03 energy without entropy= -0.112506833925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1522459E-04 (-0.4101873E-05)
number of electron 53.9999940 magnetization 1.9115336
augmentation part 2.4025744 magnetization 0.2057934
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
2.0119 0.7362 0.5146
free energy = -0.112508195244E+03 energy without entropy= -0.112506636434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9198020E-06 (-0.3320997E-05)
number of electron 53.9999940 magnetization 1.9115336
augmentation part 2.4025744 magnetization 0.2057934
free energy = -0.112508196164E+03 energy without entropy= -0.112505243200E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6960 2 -59.1037 3 -59.3881 4 -59.6346 5 -58.9299
6 -59.5986 7 -42.4330 8 -42.5469 9 -42.4180 10 -41.8218
11 -41.9289 12 -41.9116 13 -42.4227 14 -42.4200 15 -42.4203
16 -41.8412 17 -41.8898 18 -41.8898 19 -80.4107 20 -79.7346
21 -80.3588
E-fermi : -5.6147 XC(G=0): -0.2729 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3726 1.00000
2 -24.8478 1.00000
3 -23.1967 1.00000
4 -19.3089 1.00000
5 -17.1682 1.00000
6 -16.9625 1.00000
7 -16.6880 1.00000
8 -14.5481 1.00000
9 -12.8245 1.00000
10 -11.8944 1.00000
11 -11.5925 1.00000
12 -10.9720 1.00000
13 -10.9058 1.00000
14 -10.6332 1.00000
15 -10.5151 1.00000
16 -10.4890 1.00000
17 -10.4875 1.00000
18 -10.2814 1.00000
19 -9.2979 1.00000
20 -8.4253 1.00000
21 -8.0006 1.00000
22 -7.6477 1.00000
23 -7.3558 1.00000
24 -6.9328 1.00000
25 -6.8031 1.00000
26 -6.6384 1.00000
27 -6.4046 1.00000
28 -5.7501 0.95158
29 -1.8758 -0.00000
30 -0.5838 -0.00000
31 -0.4844 -0.00000
32 -0.1945 0.00000
33 -0.1091 0.00000
34 0.1043 0.00000
35 0.1214 0.00000
36 0.2060 0.00000
37 0.2678 0.00000
38 0.2861 0.00000
39 0.3092 0.00000
40 0.3297 0.00000
41 0.3706 0.00000
42 0.4348 0.00000
43 0.4703 0.00000
44 0.5002 0.00000
45 0.5385 0.00000
46 0.5474 0.00000
47 0.5718 0.00000
48 0.6128 0.00000
49 0.6256 0.00000
50 0.6472 0.00000
51 0.7161 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 -25.3452 1.00000
2 -24.8348 1.00000
3 -22.2254 1.00000
4 -19.1346 1.00000
5 -16.9467 1.00000
6 -16.6834 1.00000
7 -16.2286 1.00000
8 -14.4120 1.00000
9 -12.7769 1.00000
10 -11.8461 1.00000
11 -11.5274 1.00000
12 -10.9476 1.00000
13 -10.8880 1.00000
14 -10.6169 1.00000
15 -10.5082 1.00000
16 -10.2528 1.00000
17 -10.2513 1.00000
18 -10.1837 1.00000
19 -8.9198 1.00000
20 -8.0412 1.00000
21 -7.7202 1.00000
22 -7.3465 1.00000
23 -7.1858 1.00000
24 -6.7172 1.00000
25 -6.6411 1.00000
26 -6.2587 1.00003
27 -5.4793 0.04839
28 -3.1364 -0.00000
29 -1.6029 -0.00000
30 -0.5166 -0.00000
31 -0.3417 -0.00000
32 -0.1647 0.00000
33 -0.0807 0.00000
34 0.1314 0.00000
35 0.1581 0.00000
36 0.2252 0.00000
37 0.2897 0.00000
38 0.3052 0.00000
39 0.3391 0.00000
40 0.3650 0.00000
41 0.3957 0.00000
42 0.4680 0.00000
43 0.4943 0.00000
44 0.5305 0.00000
45 0.5533 0.00000
46 0.5598 0.00000
47 0.5903 0.00000
48 0.6605 0.00000
49 0.6763 0.00000
50 0.6865 0.00000
51 0.7321 0.00000
52 0.7521 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.634 27.400 0.000 -0.000 -0.013 0.001 -0.001 -0.025
27.400 38.243 0.000 -0.001 -0.019 0.001 -0.001 -0.035
0.000 0.000 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.019 0.000 0.001 4.355 0.000 0.002 8.125
0.001 0.001 8.124 0.001 0.000 15.166 0.001 0.000
-0.001 -0.001 0.001 8.126 0.002 0.001 15.169 0.004
-0.025 -0.035 0.000 0.002 8.125 0.000 0.004 15.167
pseudopotential strength for first ion, spin component: 2
19.636 27.404 -0.000 0.001 -0.012 -0.001 0.002 -0.023
27.404 38.248 -0.000 0.001 -0.017 -0.001 0.003 -0.032
-0.000 -0.000 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.129
-0.001 -0.001 8.127 0.002 -0.000 15.170 0.003 -0.000
0.002 0.003 0.002 8.126 0.003 0.003 15.170 0.005
-0.023 -0.032 -0.000 0.003 8.129 -0.000 0.005 15.174
total augmentation occupancy for first ion, spin component: 1
11.953 -6.214 -0.349 0.780 0.029 0.157 -0.354 -0.017
-6.214 3.425 0.244 -0.544 0.076 -0.105 0.236 -0.015
-0.349 0.244 5.466 0.616 -0.176 -1.745 -0.287 0.074
0.780 -0.544 0.616 4.698 0.531 -0.286 -1.418 -0.239
0.029 0.076 -0.176 0.531 6.437 0.074 -0.240 -2.109
0.157 -0.105 -1.745 -0.286 0.074 0.582 0.119 -0.032
-0.354 0.236 -0.287 -1.418 -0.240 0.119 0.449 0.104
-0.017 -0.015 0.074 -0.239 -2.109 -0.032 0.104 0.722
total augmentation occupancy for first ion, spin component: 2
0.033 -0.025 0.010 -0.019 0.030 -0.003 0.006 -0.015
-0.025 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.013
0.010 -0.002 -0.003 -0.013 -0.002 -0.002 0.004 0.000
-0.019 0.001 -0.013 0.028 0.007 0.004 -0.011 -0.002
0.030 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.013 0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 983.52337 1844.03621 837.47881 102.37031 -195.45221 -167.41545
Hartree 1629.75665 2376.27343 1577.51947 96.54000 -165.37936 -146.14323
E(xc) -214.87490 -214.14313 -214.43402 -0.10812 0.12282 -0.05834
Local -3185.27072 -4781.72197 -2980.25651 -201.14422 354.70410 314.47634
n-local -85.99941 -89.71639 -91.49637 -0.10788 -3.72434 0.72750
augment 14.27046 14.44201 14.54792 -0.09792 1.25712 -0.01374
Kinetic 854.50486 846.78352 852.66286 2.52419 8.32985 -1.63707
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1455371 -3.1021612 -3.0336901 -0.0236383 -0.1420293 -0.0639837
in kB -0.4199757 -0.4141844 -0.4050425 -0.0031561 -0.0189630 -0.0085428
external PRESSURE = -0.4130675 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.387E+01 0.122E+02 0.451E+02 -.419E+01 -.116E+02 -.481E+01 0.289E+00 -.632E+00 -.482E-01 0.606E-02 -.159E-01
-.622E+02 0.382E+02 0.124E+03 0.598E+02 -.404E+02 -.122E+03 0.240E+01 0.216E+01 -.142E+01 -.608E-02 0.383E-02 -.308E-01
-.102E+03 -.160E+03 0.770E+02 0.102E+03 0.161E+03 -.768E+02 -.658E+00 -.814E+00 -.238E+00 0.288E-02 0.214E-01 -.139E-01
0.741E+02 0.200E+03 -.694E+02 -.756E+02 -.206E+03 0.727E+02 0.160E+01 0.575E+01 -.339E+01 -.184E-01 -.140E-01 -.101E-02
0.171E+02 0.148E+01 0.108E+01 -.171E+02 -.153E+01 -.107E+01 0.787E-01 0.824E-01 -.135E-01 -.834E-03 -.104E-02 -.465E-03
0.190E+03 -.119E+03 0.235E+02 -.196E+03 0.121E+03 -.258E+02 0.574E+01 -.225E+01 0.228E+01 -.183E-01 0.606E-02 0.217E-03
-.266E+02 0.375E+02 0.688E+02 0.277E+02 -.411E+02 -.730E+02 -.113E+01 0.357E+01 0.425E+01 0.146E-03 -.214E-02 -.737E-02
-.358E+02 -.402E+02 0.578E+02 0.381E+02 0.425E+02 -.625E+02 -.227E+01 -.231E+01 0.469E+01 0.151E-02 0.380E-02 -.446E-02
-.158E+02 -.643E+02 -.310E+02 0.151E+02 0.678E+02 0.355E+02 0.658E+00 -.348E+01 -.458E+01 -.462E-03 0.670E-02 0.903E-03
-.390E+02 0.720E+02 -.995E+01 0.433E+02 -.756E+02 0.102E+02 -.430E+01 0.363E+01 -.253E+00 -.367E-02 -.398E-02 -.609E-03
0.309E+02 0.176E+02 -.715E+02 -.324E+02 -.163E+02 0.767E+02 0.150E+01 -.132E+01 -.521E+01 -.453E-02 -.260E-02 0.449E-03
0.599E+02 0.542E+02 0.226E+02 -.642E+02 -.568E+02 -.251E+02 0.438E+01 0.252E+01 0.254E+01 -.276E-02 -.164E-02 0.187E-03
-.346E+02 0.303E+02 -.166E+01 0.393E+02 -.339E+02 0.190E+01 -.464E+01 0.349E+01 -.239E+00 -.177E-01 0.131E-01 -.967E-03
0.242E+02 -.108E+02 0.445E+02 -.267E+02 0.120E+02 -.496E+02 0.242E+01 -.126E+01 0.513E+01 0.908E-02 -.480E-02 0.192E-01
0.217E+02 -.204E+02 -.418E+02 -.238E+02 0.227E+02 0.467E+02 0.210E+01 -.237E+01 -.487E+01 0.782E-02 -.894E-02 -.183E-01
0.768E+02 0.241E+02 0.695E+00 -.807E+02 -.281E+02 -.772E+00 0.393E+01 0.399E+01 0.879E-01 -.434E-02 0.792E-03 -.174E-03
0.435E+02 -.647E+02 -.361E+02 -.453E+02 0.690E+02 0.393E+02 0.182E+01 -.432E+01 -.317E+01 -.317E-02 0.128E-02 0.127E-03
0.232E+02 -.429E+02 0.632E+02 -.225E+02 0.448E+02 -.684E+02 -.705E+00 -.184E+01 0.518E+01 -.403E-02 0.145E-02 -.686E-03
0.860E+02 0.110E+03 0.172E+03 -.952E+02 -.104E+03 -.204E+03 0.917E+01 -.574E+01 0.315E+02 -.401E-01 -.201E-01 -.135E-01
-.269E+03 0.777E+02 -.180E+03 0.299E+03 -.842E+02 0.196E+03 -.300E+02 0.655E+01 -.162E+02 0.334E-02 -.131E-01 0.243E-01
0.536E+01 -.140E+03 -.211E+03 0.969E+01 0.150E+03 0.241E+03 -.150E+02 -.108E+02 -.302E+02 -.410E-01 0.234E-01 0.816E-02
-----------------------------------------------------------------------------------------------
0.279E+02 0.442E+01 0.148E+02 0.142E-13 -.568E-13 0.568E-13 -.277E+02 -.444E+01 -.147E+02 -.189E+00 0.154E-01 -.547E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08916 10.11777 10.67000 0.012477 -0.018608 -0.022717
6.98583 10.80343 9.16955 -0.007470 0.029671 -0.007483
7.37986 12.08846 9.12519 -0.011620 -0.003291 -0.009062
4.77640 7.72664 10.93239 0.009688 0.038692 -0.017369
24.48412 9.99283 9.66292 0.021967 0.029669 -0.009564
3.94491 11.75760 10.82864 -0.004127 -0.001325 0.008046
7.20640 10.12035 8.34242 0.014449 -0.003678 -0.019698
7.81757 12.53257 8.22523 0.028729 -0.006514 -0.017447
7.25373 12.75275 9.98491 -0.002157 0.013711 -0.007379
5.61745 7.01691 10.98098 -0.001121 -0.005865 0.010047
4.48235 7.99923 11.96003 -0.013881 -0.012152 -0.001842
3.92362 7.23970 10.43720 0.013012 -0.000922 0.005997
25.35197 9.33948 9.70765 0.012027 -0.024206 0.000014
24.03048 10.22924 8.70352 -0.016654 -0.004859 -0.020372
24.09117 10.43693 10.57417 -0.017081 0.000724 0.019911
3.17339 10.97033 10.81391 -0.003484 0.006509 0.009699
3.59271 12.59691 11.44613 0.002262 -0.026574 0.001629
4.09534 12.11948 9.79570 -0.005002 0.006868 0.023229
5.13330 8.87571 10.15988 -0.006073 -0.025581 0.007618
7.43208 9.76418 11.50276 -0.031051 -0.004104 0.041760
5.16596 11.27862 11.39778 0.005109 0.011834 0.004983
-----------------------------------------------------------------------------------
total drift: -0.001545 -0.005976 0.030258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5081961638 eV
energy without entropy= -112.5052432004 energy(sigma->0) = -112.50721184
d Force = 0.4306717E-03[ 0.233E-03, 0.628E-03] d Energy = 0.4294767E-03 0.119E-05
d Force = 0.1014343E+01[ 0.102E+01, 0.101E+01] d Ewald = 0.1014343E+01-0.232E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000429 1 .order -0.000431 -0.000628 -0.000233
(g-gl).g = 0.133E-02 g.g = 0.131E-02 gl.gl = 0.252E-02
g(Force) = 0.131E-02 g(Stress)= 0.000E+00 ortho = 0.959E-04
gamma = 0.52968
trial = 0.46293
opt step = 0.73620 (harmonic = 0.73620) maximal distance =0.00374316
next E = -112.508266 (d E = -0.00050)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1841485E-04 (-0.3770618E-02)
number of electron 53.9999940 magnetization 1.9114944
augmentation part 2.4024511 magnetization 0.2057407
free energy = -0.112508213659E+03 energy without entropy= -0.112506659013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3016950E-04 (-0.7771732E-04)
number of electron 53.9999940 magnetization 1.9113740
augmentation part 2.4026608 magnetization 0.2096181
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
0.6194
free energy = -0.112508243828E+03 energy without entropy= -0.112506084600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3522965E-04 (-0.3632148E-05)
number of electron 53.9999940 magnetization 1.9114215
augmentation part 2.4024083 magnetization 0.2065090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7959
1.0706 0.5211
free energy = -0.112508279058E+03 energy without entropy= -0.112506591558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1121090E-04 (-0.1247372E-05)
number of electron 53.9999940 magnetization 1.9116149
augmentation part 2.4023432 magnetization 0.2052710
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0715
0.7277 0.7277 1.7591
free energy = -0.112508290269E+03 energy without entropy= -0.112506825335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5411287E-05 (-0.2021848E-05)
number of electron 53.9999940 magnetization 1.9116149
augmentation part 2.4023432 magnetization 0.2052710
free energy = -0.112508295680E+03 energy without entropy= -0.112505578979E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6950 2 -59.1020 3 -59.3867 4 -59.6337 5 -58.9296
6 -59.6015 7 -42.4328 8 -42.5492 9 -42.4127 10 -41.8268
11 -41.9316 12 -41.9175 13 -42.4242 14 -42.4196 15 -42.4169
16 -41.8443 17 -41.8888 18 -41.8986 19 -80.4075 20 -79.7326
21 -80.3614
E-fermi : -5.6140 XC(G=0): -0.2750 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3691 1.00000
2 -24.8442 1.00000
3 -23.1930 1.00000
4 -19.3053 1.00000
5 -17.1675 1.00000
6 -16.9652 1.00000
7 -16.6922 1.00000
8 -14.5466 1.00000
9 -12.8228 1.00000
10 -11.8928 1.00000
11 -11.5916 1.00000
12 -10.9720 1.00000
13 -10.9054 1.00000
14 -10.6352 1.00000
15 -10.5149 1.00000
16 -10.4897 1.00000
17 -10.4854 1.00000
18 -10.2790 1.00000
19 -9.2963 1.00000
20 -8.4248 1.00000
21 -7.9997 1.00000
22 -7.6483 1.00000
23 -7.3555 1.00000
24 -6.9329 1.00000
25 -6.8021 1.00000
26 -6.6401 1.00000
27 -6.4051 1.00000
28 -5.7499 0.95245
29 -1.8746 -0.00000
30 -0.5856 -0.00000
31 -0.4854 -0.00000
32 -0.1936 0.00000
33 -0.1114 0.00000
34 0.1073 0.00000
35 0.1239 0.00000
36 0.2083 0.00000
37 0.2715 0.00000
38 0.2874 0.00000
39 0.3094 0.00000
40 0.3354 0.00000
41 0.3718 0.00000
42 0.4347 0.00000
43 0.4711 0.00000
44 0.5009 0.00000
45 0.5412 0.00000
46 0.5513 0.00000
47 0.5796 0.00000
48 0.6178 0.00000
49 0.6321 0.00000
50 0.6528 0.00000
51 0.7176 0.00000
52 0.7434 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3416 1.00000
2 -24.8311 1.00000
3 -22.2212 1.00000
4 -19.1311 1.00000
5 -16.9494 1.00000
6 -16.6876 1.00000
7 -16.2279 1.00000
8 -14.4105 1.00000
9 -12.7752 1.00000
10 -11.8448 1.00000
11 -11.5265 1.00000
12 -10.9477 1.00000
13 -10.8876 1.00000
14 -10.6188 1.00000
15 -10.5080 1.00000
16 -10.2536 1.00000
17 -10.2492 1.00000
18 -10.1814 1.00000
19 -8.9184 1.00000
20 -8.0418 1.00000
21 -7.7218 1.00000
22 -7.3440 1.00000
23 -7.1851 1.00000
24 -6.7182 1.00000
25 -6.6427 1.00000
26 -6.2574 1.00003
27 -5.4781 0.04752
28 -3.1356 -0.00000
29 -1.6021 -0.00000
30 -0.5192 -0.00000
31 -0.3383 -0.00000
32 -0.1669 0.00000
33 -0.0857 0.00000
34 0.1252 0.00000
35 0.1520 0.00000
36 0.2206 0.00000
37 0.2807 0.00000
38 0.3023 0.00000
39 0.3336 0.00000
40 0.3553 0.00000
41 0.3889 0.00000
42 0.4570 0.00000
43 0.4882 0.00000
44 0.5234 0.00000
45 0.5463 0.00000
46 0.5563 0.00000
47 0.5800 0.00000
48 0.6505 0.00000
49 0.6654 0.00000
50 0.6796 0.00000
51 0.7247 0.00000
52 0.7455 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 0.000 -0.000 -0.013 0.001 -0.001 -0.025
27.399 38.242 0.001 -0.001 -0.019 0.001 -0.001 -0.035
0.000 0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.019 0.000 0.001 4.355 0.000 0.002 8.125
0.001 0.001 8.124 0.001 0.000 15.166 0.001 0.000
-0.001 -0.001 0.001 8.126 0.002 0.001 15.169 0.004
-0.025 -0.035 0.000 0.002 8.125 0.000 0.004 15.167
pseudopotential strength for first ion, spin component: 2
19.636 27.404 -0.000 0.001 -0.012 -0.001 0.002 -0.023
27.404 38.248 -0.000 0.002 -0.017 -0.001 0.003 -0.032
-0.000 -0.000 4.356 0.001 -0.000 8.127 0.002 -0.000
0.001 0.002 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.129
-0.001 -0.001 8.127 0.002 -0.000 15.170 0.003 -0.000
0.002 0.003 0.002 8.126 0.003 0.003 15.170 0.005
-0.023 -0.032 -0.000 0.003 8.129 -0.000 0.005 15.174
total augmentation occupancy for first ion, spin component: 1
11.952 -6.213 -0.346 0.781 0.020 0.156 -0.355 -0.013
-6.213 3.425 0.242 -0.545 0.082 -0.104 0.237 -0.017
-0.346 0.242 5.471 0.619 -0.182 -1.747 -0.288 0.076
0.781 -0.545 0.619 4.696 0.528 -0.287 -1.418 -0.238
0.020 0.082 -0.182 0.528 6.432 0.077 -0.239 -2.107
0.156 -0.104 -1.747 -0.287 0.077 0.583 0.119 -0.033
-0.355 0.237 -0.288 -1.418 -0.239 0.119 0.449 0.103
-0.013 -0.017 0.076 -0.238 -2.107 -0.033 0.103 0.721
total augmentation occupancy for first ion, spin component: 2
0.033 -0.025 0.010 -0.019 0.030 -0.003 0.006 -0.015
-0.025 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.013
0.010 -0.002 -0.003 -0.013 -0.002 -0.002 0.004 0.000
-0.019 0.001 -0.013 0.028 0.007 0.004 -0.011 -0.002
0.030 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.013 0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 983.25591 1843.87178 837.31001 101.92940 -195.29610 -167.52676
Hartree 1629.52342 2375.96824 1577.34816 96.34975 -165.29862 -146.16166
E(xc) -214.87173 -214.14015 -214.43126 -0.10858 0.12284 -0.05837
Local -3184.75740 -4781.26525 -2979.93041 -200.53532 354.46154 314.58524
n-local -86.00224 -89.70618 -91.50057 -0.11935 -3.71844 0.72045
augment 14.26781 14.43904 14.54760 -0.09767 1.25771 -0.01127
Kinetic 854.48619 846.73972 852.65602 2.56356 8.33714 -1.61981
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1538897 -3.1486502 -3.0563005 -0.0182042 -0.1339294 -0.0721661
in kB -0.4210909 -0.4203913 -0.4080613 -0.0024305 -0.0178816 -0.0096352
external PRESSURE = -0.4165145 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.404E+02 0.377E+01 0.122E+02 0.452E+02 -.409E+01 -.115E+02 -.477E+01 0.285E+00 -.638E+00 -.395E-01 0.518E-02 -.130E-01
-.623E+02 0.382E+02 0.124E+03 0.599E+02 -.403E+02 -.122E+03 0.239E+01 0.216E+01 -.141E+01 -.583E-02 0.367E-02 -.246E-01
-.102E+03 -.160E+03 0.771E+02 0.102E+03 0.161E+03 -.768E+02 -.658E+00 -.821E+00 -.228E+00 0.185E-02 0.178E-01 -.103E-01
0.740E+02 0.200E+03 -.693E+02 -.756E+02 -.206E+03 0.726E+02 0.160E+01 0.576E+01 -.339E+01 -.154E-01 -.110E-01 -.709E-03
0.171E+02 0.150E+01 0.106E+01 -.172E+02 -.155E+01 -.105E+01 0.757E-01 0.894E-01 -.939E-02 -.597E-03 -.708E-03 -.225E-03
0.190E+03 -.119E+03 0.234E+02 -.196E+03 0.121E+03 -.256E+02 0.574E+01 -.224E+01 0.229E+01 -.153E-01 0.510E-02 0.694E-04
-.266E+02 0.376E+02 0.687E+02 0.277E+02 -.412E+02 -.730E+02 -.113E+01 0.358E+01 0.425E+01 -.272E-04 -.179E-02 -.612E-02
-.358E+02 -.402E+02 0.578E+02 0.382E+02 0.425E+02 -.625E+02 -.228E+01 -.230E+01 0.469E+01 0.121E-02 0.323E-02 -.363E-02
-.158E+02 -.643E+02 -.309E+02 0.151E+02 0.678E+02 0.355E+02 0.658E+00 -.348E+01 -.457E+01 -.446E-03 0.544E-02 0.843E-03
-.390E+02 0.720E+02 -.999E+01 0.433E+02 -.756E+02 0.103E+02 -.431E+01 0.364E+01 -.257E+00 -.304E-02 -.333E-02 -.461E-03
0.309E+02 0.176E+02 -.715E+02 -.325E+02 -.163E+02 0.767E+02 0.151E+01 -.132E+01 -.521E+01 -.383E-02 -.207E-02 0.431E-03
0.599E+02 0.542E+02 0.227E+02 -.643E+02 -.568E+02 -.252E+02 0.439E+01 0.252E+01 0.255E+01 -.243E-02 -.135E-02 0.160E-03
-.346E+02 0.303E+02 -.167E+01 0.393E+02 -.339E+02 0.191E+01 -.464E+01 0.349E+01 -.240E+00 -.146E-01 0.108E-01 -.768E-03
0.242E+02 -.108E+02 0.445E+02 -.267E+02 0.121E+02 -.496E+02 0.242E+01 -.127E+01 0.513E+01 0.753E-02 -.396E-02 0.159E-01
0.217E+02 -.204E+02 -.418E+02 -.238E+02 0.227E+02 0.466E+02 0.210E+01 -.237E+01 -.487E+01 0.651E-02 -.740E-02 -.152E-01
0.767E+02 0.242E+02 0.637E+00 -.806E+02 -.282E+02 -.712E+00 0.392E+01 0.399E+01 0.830E-01 -.366E-02 0.558E-03 -.166E-03
0.435E+02 -.646E+02 -.362E+02 -.453E+02 0.689E+02 0.394E+02 0.182E+01 -.431E+01 -.318E+01 -.264E-02 0.113E-02 0.120E-03
0.232E+02 -.430E+02 0.632E+02 -.225E+02 0.448E+02 -.684E+02 -.701E+00 -.185E+01 0.519E+01 -.334E-02 0.123E-02 -.629E-03
0.860E+02 0.110E+03 0.172E+03 -.951E+02 -.104E+03 -.204E+03 0.915E+01 -.571E+01 0.315E+02 -.351E-01 -.173E-01 -.102E-01
-.269E+03 0.777E+02 -.180E+03 0.299E+03 -.843E+02 0.196E+03 -.300E+02 0.659E+01 -.162E+02 0.423E-02 -.636E-02 0.140E-01
0.532E+01 -.140E+03 -.211E+03 0.969E+01 0.151E+03 0.241E+03 -.150E+02 -.108E+02 -.302E+02 -.357E-01 0.180E-01 0.738E-02
-----------------------------------------------------------------------------------------------
0.278E+02 0.436E+01 0.147E+02 0.426E-13 -.568E-13 0.114E-12 -.277E+02 -.439E+01 -.146E+02 -.160E+00 0.168E-01 -.471E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08925 10.11842 10.67055 0.031355 -0.034063 -0.035854
6.98653 10.80329 9.16939 -0.010580 0.040453 0.006821
7.37995 12.08869 9.12396 -0.017344 -0.014986 0.013244
4.77648 7.72645 10.93218 0.016588 0.068915 -0.024217
24.48408 9.99254 9.66270 0.012376 0.039564 -0.000336
3.94436 11.75783 10.82888 -0.002291 -0.004207 0.041646
7.20700 10.11903 8.34343 0.017099 -0.004587 -0.025014
7.81818 12.53180 8.22423 0.031706 0.000395 -0.027601
7.25366 12.75348 9.98390 -0.001109 0.005193 -0.021707
5.61724 7.01717 10.98151 0.009803 -0.013571 0.008761
4.48168 7.99910 11.95936 -0.016303 -0.010312 0.003122
3.92457 7.24040 10.43597 -0.000883 -0.011110 0.000114
25.35196 9.33956 9.70750 0.015602 -0.027261 -0.000036
24.03048 10.22929 8.70335 -0.015533 -0.005875 -0.018884
24.09110 10.43703 10.57413 -0.012503 -0.004744 0.009732
3.17381 10.96962 10.81498 -0.003069 0.006755 0.007082
3.59128 12.59650 11.44752 0.009865 -0.036202 -0.005782
4.09360 12.12023 9.79663 -0.000786 0.011216 0.007782
5.13395 8.87618 10.15967 -0.010422 -0.036669 0.017165
7.43195 9.76308 11.50374 -0.037458 0.000240 0.039483
5.16669 11.27944 11.39739 -0.016112 0.030856 0.004479
-----------------------------------------------------------------------------------
total drift: 0.000547 -0.008067 0.027076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5082956801 eV
energy without entropy= -112.5055789785 energy(sigma->0) = -112.50739011
d Force = 0.7919391E-04[ 0.207E-04, 0.138E-03] d Energy = 0.9951638E-04-0.203E-04
d Force = 0.6006848E+00[ 0.601E+00, 0.600E+00] d Ewald = 0.6006849E+00-0.697E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2672963E-03 (-0.1131244E-01)
number of electron 53.9999940 magnetization 1.9106560
augmentation part 2.4029474 magnetization 0.2179904
free energy = -0.112508557565E+03 energy without entropy= -0.112505042971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3033789E-03 (-0.2501950E-03)
number of electron 53.9999940 magnetization 1.9110964
augmentation part 2.4012513 magnetization 0.1925130
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3643
0.3643
free energy = -0.112508254186E+03 energy without entropy= -0.112508685685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3534555E-03 (-0.2441367E-04)
number of electron 53.9999940 magnetization 1.9113175
augmentation part 2.4021913 magnetization 0.2036230
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6719
0.8664 0.4774
free energy = -0.112508607642E+03 energy without entropy= -0.112507364618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9765855E-04 (-0.1206409E-04)
number of electron 53.9999940 magnetization 1.9109005
augmentation part 2.4032598 magnetization 0.2183259
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7256
1.0251 0.5759 0.5759
free energy = -0.112508705300E+03 energy without entropy= -0.112505181337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3475980E-04 (-0.9809649E-05)
number of electron 53.9999940 magnetization 1.9110793
augmentation part 2.4018866 magnetization 0.1994064
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9251
2.0803 0.7485 0.4358 0.4358
free energy = -0.112508670541E+03 energy without entropy= -0.112508043256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4739473E-04 (-0.2992372E-05)
number of electron 53.9999940 magnetization 1.9110411
augmentation part 2.4024262 magnetization 0.2076570
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
2.1202 0.8995 0.6955 0.4316 0.4316
free energy = -0.112508717935E+03 energy without entropy= -0.112506819603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2251370E-04 (-0.4995016E-06)
number of electron 53.9999940 magnetization 1.9110209
augmentation part 2.4024738 magnetization 0.2077394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9489
2.1397 1.0209 1.0209 0.4315 0.4315 0.6488
free energy = -0.112508740449E+03 energy without entropy= -0.112506824338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1156300E-04 (-0.1114095E-06)
number of electron 53.9999940 magnetization 1.9110063
augmentation part 2.4024844 magnetization 0.2077249
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0188
2.2420 1.2736 1.2736 0.4317 0.4317 0.8206 0.6584
free energy = -0.112508752012E+03 energy without entropy= -0.112506835965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9277959E-05 (-0.3398569E-07)
number of electron 53.9999940 magnetization 1.9110063
augmentation part 2.4024844 magnetization 0.2077249
free energy = -0.112508761290E+03 energy without entropy= -0.112506838718E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6957 2 -59.0992 3 -59.3839 4 -59.6312 5 -58.9397
6 -59.5994 7 -42.4244 8 -42.5420 9 -42.4073 10 -41.8210
11 -41.9285 12 -41.9150 13 -42.4253 14 -42.4220 15 -42.4182
16 -41.8456 17 -41.8917 18 -41.9001 19 -80.4094 20 -79.7280
21 -80.3585
E-fermi : -5.6173 XC(G=0): -0.2727 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3689 1.00000
2 -24.8449 1.00000
3 -23.1885 1.00000
4 -19.3043 1.00000
5 -17.1698 1.00000
6 -16.9641 1.00000
7 -16.6918 1.00000
8 -14.5403 1.00000
9 -12.8219 1.00000
10 -11.8928 1.00000
11 -11.5882 1.00000
12 -10.9715 1.00000
13 -10.9045 1.00000
14 -10.6352 1.00000
15 -10.5133 1.00000
16 -10.4926 1.00000
17 -10.4882 1.00000
18 -10.2794 1.00000
19 -9.2905 1.00000
20 -8.4215 1.00000
21 -7.9976 1.00000
22 -7.6445 1.00000
23 -7.3519 1.00000
24 -6.9317 1.00000
25 -6.7988 1.00000
26 -6.6377 1.00000
27 -6.4046 1.00000
28 -5.7547 0.95535
29 -1.8685 -0.00000
30 -0.5987 -0.00000
31 -0.4913 -0.00000
32 -0.1924 0.00000
33 -0.1161 0.00000
34 0.0997 0.00000
35 0.1201 0.00000
36 0.2014 0.00000
37 0.2659 0.00000
38 0.2675 0.00000
39 0.2857 0.00000
40 0.3304 0.00000
41 0.3614 0.00000
42 0.4181 0.00000
43 0.4600 0.00000
44 0.4874 0.00000
45 0.5318 0.00000
46 0.5402 0.00000
47 0.5588 0.00000
48 0.6037 0.00000
49 0.6289 0.00000
50 0.6511 0.00000
51 0.7047 0.00000
52 0.7325 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3414 1.00000
2 -24.8318 1.00000
3 -22.2173 1.00000
4 -19.1308 1.00000
5 -16.9483 1.00000
6 -16.6872 1.00000
7 -16.2311 1.00000
8 -14.4046 1.00000
9 -12.7745 1.00000
10 -11.8454 1.00000
11 -11.5226 1.00000
12 -10.9470 1.00000
13 -10.8866 1.00000
14 -10.6188 1.00000
15 -10.5063 1.00000
16 -10.2569 1.00000
17 -10.2524 1.00000
18 -10.1821 1.00000
19 -8.9133 1.00000
20 -8.0384 1.00000
21 -7.7201 1.00000
22 -7.3420 1.00000
23 -7.1816 1.00000
24 -6.7147 1.00000
25 -6.6391 1.00000
26 -6.2557 1.00003
27 -5.4798 0.04462
28 -3.1418 -0.00000
29 -1.5976 -0.00000
30 -0.5134 -0.00000
31 -0.3221 -0.00000
32 -0.1581 0.00000
33 -0.0776 0.00000
34 0.1318 0.00000
35 0.1630 0.00000
36 0.2344 0.00000
37 0.2927 0.00000
38 0.3344 0.00000
39 0.3478 0.00000
40 0.3739 0.00000
41 0.4134 0.00000
42 0.4955 0.00000
43 0.5091 0.00000
44 0.5452 0.00000
45 0.5681 0.00000
46 0.5773 0.00000
47 0.5957 0.00000
48 0.6531 0.00000
49 0.6664 0.00000
50 0.6879 0.00000
51 0.7467 0.00000
52 0.7628 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 0.000 -0.000 -0.013 0.001 -0.001 -0.025
27.399 38.242 0.001 -0.001 -0.019 0.001 -0.001 -0.035
0.000 0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.019 0.000 0.001 4.355 0.000 0.002 8.125
0.001 0.001 8.124 0.001 0.000 15.166 0.001 0.000
-0.001 -0.001 0.001 8.126 0.002 0.001 15.169 0.004
-0.025 -0.035 0.000 0.002 8.125 0.000 0.004 15.166
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.000 0.001 -0.012 -0.001 0.002 -0.023
27.403 38.248 -0.000 0.001 -0.017 -0.001 0.003 -0.032
-0.000 -0.000 4.356 0.001 -0.000 8.126 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.001 -0.001 8.126 0.002 -0.000 15.170 0.003 -0.000
0.002 0.003 0.002 8.126 0.003 0.003 15.170 0.005
-0.023 -0.032 -0.000 0.003 8.128 -0.000 0.005 15.174
total augmentation occupancy for first ion, spin component: 1
11.935 -6.203 -0.353 0.781 0.020 0.159 -0.354 -0.014
-6.203 3.419 0.247 -0.545 0.081 -0.106 0.236 -0.017
-0.353 0.247 5.468 0.613 -0.182 -1.746 -0.286 0.076
0.781 -0.545 0.613 4.694 0.532 -0.285 -1.417 -0.239
0.020 0.081 -0.182 0.532 6.419 0.077 -0.240 -2.102
0.159 -0.106 -1.746 -0.285 0.077 0.582 0.119 -0.033
-0.354 0.236 -0.286 -1.417 -0.240 0.119 0.449 0.104
-0.014 -0.017 0.076 -0.239 -2.102 -0.033 0.104 0.719
total augmentation occupancy for first ion, spin component: 2
0.033 -0.025 0.010 -0.019 0.030 -0.003 0.006 -0.015
-0.025 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.013
0.010 -0.002 -0.003 -0.013 -0.002 -0.002 0.004 0.000
-0.019 0.001 -0.013 0.028 0.007 0.004 -0.011 -0.002
0.030 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.013 0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 982.66967 1843.95234 837.14216 101.75839 -195.45729 -167.63852
Hartree 1629.04527 2375.48266 1577.07596 96.11215 -165.14714 -146.21871
E(xc) -214.86553 -214.13264 -214.42547 -0.10946 0.12270 -0.05941
Local -3183.70932 -4780.82664 -2979.56959 -200.07067 354.40244 314.71196
n-local -86.00563 -89.71146 -91.48969 -0.11707 -3.72945 0.71683
augment 14.25893 14.42984 14.54404 -0.10226 1.26030 -0.00595
Kinetic 854.44910 846.66057 852.61875 2.57457 8.36911 -1.56039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2133618 -3.2011967 -3.1597042 0.0456504 -0.1793341 -0.0541839
in kB -0.4290313 -0.4274071 -0.4218672 0.0060950 -0.0239437 -0.0072344
external PRESSURE = -0.4261018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.405E+02 0.354E+01 0.122E+02 0.453E+02 -.388E+01 -.116E+02 -.478E+01 0.313E+00 -.645E+00 -.603E-03 -.245E-03 0.264E-03
-.623E+02 0.383E+02 0.123E+03 0.599E+02 -.405E+02 -.122E+03 0.237E+01 0.213E+01 -.141E+01 0.269E-03 -.415E-03 -.916E-04
-.102E+03 -.160E+03 0.772E+02 0.102E+03 0.161E+03 -.770E+02 -.645E+00 -.813E+00 -.228E+00 0.357E-03 0.192E-03 -.167E-03
0.741E+02 0.200E+03 -.693E+02 -.757E+02 -.206E+03 0.727E+02 0.160E+01 0.575E+01 -.338E+01 -.460E-03 0.384E-03 -.318E-03
0.171E+02 0.145E+01 0.106E+01 -.171E+02 -.150E+01 -.105E+01 0.749E-01 0.854E-01 -.724E-02 0.248E-04 0.143E-04 -.508E-04
0.190E+03 -.119E+03 0.232E+02 -.196E+03 0.121E+03 -.255E+02 0.574E+01 -.224E+01 0.229E+01 -.112E-02 0.126E-04 0.617E-03
-.266E+02 0.377E+02 0.686E+02 0.278E+02 -.413E+02 -.728E+02 -.113E+01 0.359E+01 0.423E+01 0.109E-03 -.174E-03 -.100E-03
-.359E+02 -.401E+02 0.578E+02 0.382E+02 0.424E+02 -.625E+02 -.228E+01 -.229E+01 0.468E+01 0.107E-03 0.508E-04 -.827E-04
-.157E+02 -.643E+02 -.309E+02 0.151E+02 0.678E+02 0.354E+02 0.656E+00 -.348E+01 -.456E+01 0.129E-04 0.914E-04 0.134E-03
-.389E+02 0.720E+02 -.101E+02 0.432E+02 -.756E+02 0.104E+02 -.430E+01 0.364E+01 -.267E+00 -.613E-04 0.171E-04 -.825E-04
0.310E+02 0.176E+02 -.714E+02 -.326E+02 -.163E+02 0.767E+02 0.152E+01 -.131E+01 -.521E+01 -.137E-03 0.102E-03 0.921E-05
0.599E+02 0.543E+02 0.227E+02 -.643E+02 -.568E+02 -.253E+02 0.438E+01 0.252E+01 0.256E+01 -.109E-03 0.732E-04 -.213E-04
-.346E+02 0.304E+02 -.167E+01 0.392E+02 -.339E+02 0.191E+01 -.463E+01 0.349E+01 -.240E+00 -.249E-03 0.210E-03 -.155E-04
0.242E+02 -.108E+02 0.445E+02 -.267E+02 0.120E+02 -.496E+02 0.242E+01 -.126E+01 0.512E+01 0.150E-03 -.704E-04 0.298E-03
0.217E+02 -.203E+02 -.418E+02 -.238E+02 0.227E+02 0.466E+02 0.210E+01 -.237E+01 -.486E+01 0.132E-03 -.131E-03 -.282E-03
0.767E+02 0.243E+02 0.578E+00 -.806E+02 -.283E+02 -.652E+00 0.392E+01 0.400E+01 0.792E-01 -.196E-03 0.858E-04 0.964E-04
0.436E+02 -.645E+02 -.363E+02 -.454E+02 0.688E+02 0.395E+02 0.183E+01 -.430E+01 -.318E+01 -.205E-03 -.658E-04 0.432E-04
0.233E+02 -.430E+02 0.632E+02 -.226E+02 0.449E+02 -.684E+02 -.693E+00 -.185E+01 0.519E+01 -.224E-03 -.726E-06 0.731E-04
0.858E+02 0.109E+03 0.172E+03 -.949E+02 -.104E+03 -.204E+03 0.911E+01 -.574E+01 0.315E+02 -.685E-03 -.301E-03 -.158E-04
-.269E+03 0.778E+02 -.180E+03 0.298E+03 -.844E+02 0.196E+03 -.299E+02 0.664E+01 -.162E+02 -.601E-03 -.688E-03 0.113E-02
0.498E+01 -.140E+03 -.210E+03 0.101E+02 0.151E+03 0.240E+03 -.150E+02 -.109E+02 -.301E+02 -.104E-02 0.729E-03 0.599E-03
-----------------------------------------------------------------------------------------------
0.277E+02 0.439E+01 0.146E+02 0.711E-14 0.000E+00 0.000E+00 -.277E+02 -.440E+01 -.146E+02 -.453E-02 -.128E-03 0.204E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08998 10.11876 10.67069 0.007459 -0.020206 -0.035795
6.98740 10.80384 9.16928 -0.017925 -0.018627 -0.002395
7.37976 12.08874 9.12233 0.005547 0.027448 0.008265
4.77692 7.72747 10.93140 0.014987 0.038625 -0.010548
24.48425 9.99285 9.66236 0.014372 0.036123 0.003894
3.94347 11.75811 10.83004 0.007742 -0.014729 0.044522
7.20824 10.11694 8.34449 0.014034 0.015620 -0.008399
7.81972 12.53064 8.22217 0.021330 -0.003346 -0.014671
7.25354 12.75469 9.98195 -0.001168 -0.001834 -0.033173
5.61712 7.01731 10.98250 0.009565 -0.007733 0.005763
4.48035 7.99870 11.95840 -0.016434 -0.003335 0.005123
3.92600 7.24126 10.43409 -0.008038 -0.016596 -0.002171
25.35223 9.33916 9.70727 -0.005064 -0.010896 -0.001056
24.03020 10.22924 8.70273 -0.006263 -0.010030 -0.000151
24.09076 10.43709 10.57425 -0.002964 -0.014597 -0.011286
3.17440 10.96867 10.81676 -0.005950 0.002218 0.004679
3.58929 12.59518 11.44953 0.009890 -0.026490 0.002379
4.09092 12.12159 9.79820 0.000335 0.012519 0.000499
5.13473 8.87620 10.15967 -0.000256 -0.006160 0.007369
7.43104 9.76142 11.50598 -0.027805 0.002707 0.039546
5.16750 11.28128 11.39688 -0.013394 0.019320 -0.002395
-----------------------------------------------------------------------------------
total drift: -0.000882 -0.006607 0.022709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5087612900 eV
energy without entropy= -112.5068387176 energy(sigma->0) = -112.50812043
d Force = 0.4614925E-03[ 0.346E-03, 0.577E-03] d Energy = 0.4656098E-03-0.412E-05
d Force = 0.6735403E+00[ 0.676E+00, 0.671E+00] d Ewald = 0.6735406E+00-0.283E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000466 1 .order -0.000461 -0.000577 -0.000346
(g-gl).g = 0.138E-02 g.g = 0.138E-02 gl.gl = 0.131E-02
g(Force) = 0.138E-02 g(Stress)= 0.000E+00 ortho = 0.759E-04
gamma = 1.05901
trial = 0.39422
opt step = 0.98786 (harmonic = 0.98786) maximal distance =0.00561776
next E = -112.509018 (d E = -0.00072)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1315147E-03 (-0.2566616E-01)
number of electron 53.9999940 magnetization 1.9097392
augmentation part 2.4030775 magnetization 0.2231019
free energy = -0.112508620497E+03 energy without entropy= -0.112504236932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.6033649E-03 (-0.5539518E-03)
number of electron 53.9999940 magnetization 1.9103409
augmentation part 2.4008728 magnetization 0.1881592
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3844
0.3844
free energy = -0.112508017132E+03 energy without entropy= -0.112509036976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7436223E-03 (-0.5068942E-04)
number of electron 53.9999940 magnetization 1.9106231
augmentation part 2.4021449 magnetization 0.2028134
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6922
0.8865 0.4978
free energy = -0.112508760755E+03 energy without entropy= -0.112507563172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1523274E-03 (-0.2378461E-04)
number of electron 53.9999940 magnetization 1.9099719
augmentation part 2.4035952 magnetization 0.2236944
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
1.0027 0.5976 0.5976
free energy = -0.112508913082E+03 energy without entropy= -0.112504489502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5202329E-04 (-0.2175681E-04)
number of electron 53.9999940 magnetization 1.9101959
augmentation part 2.4015628 magnetization 0.1953991
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
2.0798 0.7496 0.4364 0.4364
free energy = -0.112508861059E+03 energy without entropy= -0.112508749847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7241601E-04 (-0.6683394E-05)
number of electron 53.9999940 magnetization 1.9101327
augmentation part 2.4023655 magnetization 0.2075052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9127
2.0954 0.9112 0.6926 0.4322 0.4322
free energy = -0.112508933475E+03 energy without entropy= -0.112506949553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4761843E-04 (-0.1333834E-05)
number of electron 53.9999940 magnetization 1.9100889
augmentation part 2.4025092 magnetization 0.2082791
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9343
2.0987 1.0016 1.0016 0.4310 0.4310 0.6421
free energy = -0.112508981093E+03 energy without entropy= -0.112506870435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2129756E-04 (-0.1578633E-06)
number of electron 53.9999940 magnetization 1.9100292
augmentation part 2.4024972 magnetization 0.2081588
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0141
2.2263 1.2818 1.2818 0.4310 0.4310 0.7988 0.6479
free energy = -0.112509002391E+03 energy without entropy= -0.112506901535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1746950E-04 (-0.6683570E-07)
number of electron 53.9999940 magnetization 1.9099674
augmentation part 2.4024829 magnetization 0.2081200
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
2.3287 1.4694 1.4694 0.4308 0.4308 0.8349 0.8349 0.6399
free energy = -0.112509019860E+03 energy without entropy= -0.112506916560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1135704E-04 (-0.3386562E-07)
number of electron 53.9999940 magnetization 1.9099411
augmentation part 2.4024767 magnetization 0.2079070
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
2.3955 1.4953 1.4953 0.4308 0.4308 0.8734 0.8734 0.6512 0.6908
free energy = -0.112509031217E+03 energy without entropy= -0.112506956128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4564953E-05 (-0.1087080E-07)
number of electron 53.9999940 magnetization 1.9099411
augmentation part 2.4024767 magnetization 0.2079070
free energy = -0.112509035782E+03 energy without entropy= -0.112506944705E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6986 2 -59.0965 3 -59.3810 4 -59.6264 5 -58.9489
6 -59.5966 7 -42.4126 8 -42.5324 9 -42.4004 10 -41.8119
11 -41.9231 12 -41.9105 13 -42.4250 14 -42.4239 15 -42.4185
16 -41.8467 17 -41.8954 18 -41.9015 19 -80.4131 20 -79.7295
21 -80.3544
E-fermi : -5.6225 XC(G=0): -0.2700 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3696 1.00000
2 -24.8461 1.00000
3 -23.1885 1.00000
4 -19.3040 1.00000
5 -17.1706 1.00000
6 -16.9623 1.00000
7 -16.6908 1.00000
8 -14.5321 1.00000
9 -12.8211 1.00000
10 -11.8936 1.00000
11 -11.5834 1.00000
12 -10.9710 1.00000
13 -10.9032 1.00000
14 -10.6351 1.00000
15 -10.5104 1.00000
16 -10.4946 1.00000
17 -10.4898 1.00000
18 -10.2812 1.00000
19 -9.2856 1.00000
20 -8.4212 1.00000
21 -7.9962 1.00000
22 -7.6400 1.00000
23 -7.3489 1.00000
24 -6.9323 1.00000
25 -6.7971 1.00000
26 -6.6352 1.00000
27 -6.4054 1.00000
28 -5.7596 0.95472
29 -1.8606 -0.00000
30 -0.6027 -0.00000
31 -0.4914 -0.00000
32 -0.1883 0.00000
33 -0.1154 0.00000
34 0.0940 0.00000
35 0.1185 0.00000
36 0.1981 0.00000
37 0.2593 0.00000
38 0.2618 0.00000
39 0.2787 0.00000
40 0.3257 0.00000
41 0.3591 0.00000
42 0.4133 0.00000
43 0.4582 0.00000
44 0.4856 0.00000
45 0.5244 0.00000
46 0.5360 0.00000
47 0.5435 0.00000
48 0.5913 0.00000
49 0.6208 0.00000
50 0.6416 0.00000
51 0.7009 0.00000
52 0.7247 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3419 1.00000
2 -24.8329 1.00000
3 -22.2165 1.00000
4 -19.1318 1.00000
5 -16.9464 1.00000
6 -16.6862 1.00000
7 -16.2322 1.00000
8 -14.3970 1.00000
9 -12.7740 1.00000
10 -11.8467 1.00000
11 -11.5174 1.00000
12 -10.9462 1.00000
13 -10.8852 1.00000
14 -10.6188 1.00000
15 -10.5034 1.00000
16 -10.2592 1.00000
17 -10.2544 1.00000
18 -10.1843 1.00000
19 -8.9084 1.00000
20 -8.0348 1.00000
21 -7.7183 1.00000
22 -7.3406 1.00000
23 -7.1787 1.00000
24 -6.7105 1.00000
25 -6.6347 1.00000
26 -6.2562 1.00004
27 -5.4854 0.04525
28 -3.1475 -0.00000
29 -1.5923 -0.00000
30 -0.5096 -0.00000
31 -0.3258 -0.00000
32 -0.1510 0.00000
33 -0.0746 0.00000
34 0.1377 0.00000
35 0.1747 0.00000
36 0.2483 0.00000
37 0.3008 0.00000
38 0.3371 0.00000
39 0.3604 0.00000
40 0.3804 0.00000
41 0.4235 0.00000
42 0.5102 0.00000
43 0.5193 0.00000
44 0.5525 0.00000
45 0.5828 0.00000
46 0.5963 0.00000
47 0.6101 0.00000
48 0.6556 0.00000
49 0.6734 0.00000
50 0.6947 0.00000
51 0.7644 0.00000
52 0.7727 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 0.000 -0.001 -0.013 0.001 -0.001 -0.025
27.399 38.242 0.001 -0.001 -0.019 0.001 -0.001 -0.035
0.000 0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.001 0.000 4.356 0.001 0.001 8.126 0.002
-0.013 -0.019 0.000 0.001 4.355 0.000 0.002 8.124
0.001 0.001 8.124 0.001 0.000 15.165 0.001 0.000
-0.001 -0.001 0.001 8.126 0.002 0.001 15.168 0.004
-0.025 -0.035 0.000 0.002 8.124 0.000 0.004 15.166
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.000 0.001 -0.012 -0.001 0.002 -0.023
27.403 38.248 -0.000 0.001 -0.017 -0.001 0.003 -0.032
-0.000 -0.000 4.356 0.001 -0.000 8.126 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.001 -0.001 8.126 0.002 -0.000 15.170 0.003 -0.000
0.002 0.003 0.002 8.126 0.003 0.003 15.169 0.006
-0.023 -0.032 -0.000 0.003 8.128 -0.000 0.006 15.173
total augmentation occupancy for first ion, spin component: 1
11.911 -6.188 -0.363 0.781 0.022 0.163 -0.354 -0.014
-6.188 3.411 0.253 -0.544 0.080 -0.108 0.236 -0.017
-0.363 0.253 5.463 0.604 -0.183 -1.744 -0.283 0.076
0.781 -0.544 0.604 4.690 0.538 -0.282 -1.415 -0.241
0.022 0.080 -0.183 0.538 6.399 0.077 -0.242 -2.095
0.163 -0.108 -1.744 -0.282 0.077 0.582 0.117 -0.033
-0.354 0.236 -0.283 -1.415 -0.242 0.117 0.448 0.105
-0.014 -0.017 0.076 -0.241 -2.095 -0.033 0.105 0.716
total augmentation occupancy for first ion, spin component: 2
0.033 -0.025 0.010 -0.019 0.029 -0.003 0.006 -0.015
-0.025 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.012
0.010 -0.002 -0.003 -0.013 -0.002 -0.002 0.004 0.000
-0.019 0.001 -0.013 0.027 0.007 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 981.77865 1844.07069 836.89199 101.50739 -195.70593 -167.81191
Hartree 1628.39598 2375.13054 1577.09778 95.74811 -165.02424 -146.26486
E(xc) -214.85610 -214.12117 -214.41701 -0.11086 0.12271 -0.06078
Local -3182.16291 -4780.44922 -2979.48794 -199.34513 354.47341 314.86765
n-local -86.01583 -89.71015 -91.49315 -0.10370 -3.73791 0.71365
augment 14.25386 14.42487 14.55318 -0.10797 1.26104 -0.00074
Kinetic 854.40163 846.52520 852.67431 2.55331 8.38736 -1.48921
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2605682 -3.1850916 -3.2367029 0.1411511 -0.2235770 -0.0462037
in kB -0.4353340 -0.4252568 -0.4321477 0.0188458 -0.0298508 -0.0061689
external PRESSURE = -0.4309128 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.406E+02 0.319E+01 0.123E+02 0.454E+02 -.355E+01 -.116E+02 -.480E+01 0.353E+00 -.645E+00 -.207E-04 -.173E-04 -.424E-03
-.624E+02 0.385E+02 0.123E+03 0.600E+02 -.407E+02 -.122E+03 0.234E+01 0.209E+01 -.141E+01 0.405E-03 -.104E-03 -.359E-04
-.101E+03 -.161E+03 0.774E+02 0.102E+03 0.161E+03 -.772E+02 -.626E+00 -.803E+00 -.225E+00 0.285E-03 -.499E-03 -.432E-05
0.742E+02 0.200E+03 -.694E+02 -.758E+02 -.206E+03 0.728E+02 0.161E+01 0.573E+01 -.338E+01 0.306E-05 0.587E-03 -.524E-03
0.170E+02 0.137E+01 0.107E+01 -.171E+02 -.142E+01 -.105E+01 0.722E-01 0.781E-01 -.343E-02 -.785E-04 -.781E-04 -.908E-05
0.190E+03 -.119E+03 0.230E+02 -.196E+03 0.121E+03 -.252E+02 0.574E+01 -.223E+01 0.228E+01 -.470E-03 -.102E-03 0.697E-04
-.267E+02 0.378E+02 0.684E+02 0.278E+02 -.413E+02 -.726E+02 -.113E+01 0.359E+01 0.420E+01 0.850E-04 -.118E-04 0.533E-04
-.360E+02 -.400E+02 0.578E+02 0.383E+02 0.422E+02 -.624E+02 -.229E+01 -.227E+01 0.467E+01 0.708E-04 -.105E-03 0.486E-04
-.157E+02 -.643E+02 -.308E+02 0.151E+02 0.678E+02 0.353E+02 0.653E+00 -.348E+01 -.455E+01 0.637E-04 -.102E-03 -.323E-04
-.388E+02 0.720E+02 -.102E+02 0.431E+02 -.757E+02 0.105E+02 -.429E+01 0.364E+01 -.282E+00 0.266E-04 0.959E-04 -.112E-03
0.312E+02 0.177E+02 -.714E+02 -.328E+02 -.164E+02 0.766E+02 0.153E+01 -.130E+01 -.521E+01 -.426E-04 0.108E-03 -.754E-04
0.598E+02 0.543E+02 0.229E+02 -.642E+02 -.569E+02 -.255E+02 0.438E+01 0.252E+01 0.257E+01 -.124E-04 0.115E-03 -.829E-04
-.346E+02 0.304E+02 -.168E+01 0.392E+02 -.338E+02 0.191E+01 -.462E+01 0.349E+01 -.240E+00 -.530E-04 0.124E-04 -.240E-05
0.243E+02 -.107E+02 0.444E+02 -.267E+02 0.120E+02 -.495E+02 0.242E+01 -.126E+01 0.511E+01 0.180E-07 -.296E-04 0.379E-04
0.217E+02 -.203E+02 -.417E+02 -.238E+02 0.226E+02 0.466E+02 0.210E+01 -.236E+01 -.485E+01 -.146E-05 -.350E-04 -.351E-04
0.766E+02 0.244E+02 0.489E+00 -.805E+02 -.284E+02 -.561E+00 0.391E+01 0.401E+01 0.737E-01 -.965E-04 0.521E-05 0.173E-04
0.437E+02 -.644E+02 -.364E+02 -.455E+02 0.687E+02 0.396E+02 0.184E+01 -.430E+01 -.320E+01 -.128E-03 -.218E-04 0.238E-04
0.234E+02 -.430E+02 0.631E+02 -.227E+02 0.449E+02 -.683E+02 -.681E+00 -.187E+01 0.519E+01 -.717E-04 -.275E-04 -.804E-05
0.855E+02 0.109E+03 0.172E+03 -.945E+02 -.103E+03 -.204E+03 0.906E+01 -.579E+01 0.316E+02 0.138E-03 0.248E-03 -.495E-03
-.268E+03 0.779E+02 -.180E+03 0.298E+03 -.846E+02 0.197E+03 -.299E+02 0.671E+01 -.163E+02 0.673E-03 0.228E-03 -.547E-03
0.452E+01 -.140E+03 -.210E+03 0.106E+02 0.151E+03 0.240E+03 -.151E+02 -.110E+02 -.300E+02 -.158E-03 0.365E-04 -.227E-03
-----------------------------------------------------------------------------------------------
0.278E+02 0.440E+01 0.146E+02 -.497E-13 0.284E-13 -.568E-13 -.278E+02 -.441E+01 -.146E+02 0.616E-03 0.304E-03 -.236E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09108 10.11927 10.67092 -0.005577 -0.000732 -0.028409
6.98870 10.80467 9.16910 -0.030224 -0.101182 -0.016154
7.37946 12.08883 9.11987 0.038650 0.088841 0.000835
4.77758 7.72900 10.93022 0.009465 -0.009553 0.010628
24.48450 9.99331 9.66184 0.017473 0.031750 0.009979
3.94214 11.75852 10.83180 0.023438 -0.033846 0.048978
7.21010 10.11380 8.34609 0.008909 0.047999 0.016216
7.82204 12.52889 8.21908 0.006106 -0.009866 0.006520
7.25335 12.75652 9.97901 -0.002195 -0.013144 -0.052146
5.61693 7.01751 10.98398 0.009106 0.001143 0.000766
4.47834 7.99809 11.95695 -0.016665 0.007218 0.007633
3.92817 7.24255 10.43125 -0.018628 -0.024821 -0.006028
25.35264 9.33856 9.70693 -0.025628 0.005536 -0.002389
24.02977 10.22917 8.70180 0.001927 -0.013464 0.015842
24.09024 10.43717 10.57444 0.006404 -0.024024 -0.032039
3.17529 10.96723 10.81943 -0.009785 -0.004264 0.000750
3.58629 12.59320 11.45257 0.010167 -0.012054 0.014204
4.08688 12.12364 9.80056 0.002194 0.014184 -0.010588
5.13592 8.87623 10.15968 0.016879 0.040278 -0.005443
7.42966 9.75890 11.50936 -0.032235 0.009870 0.034811
5.16871 11.28405 11.39612 -0.009781 0.000133 -0.013964
-----------------------------------------------------------------------------------
total drift: -0.001843 -0.003386 0.024655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5090357822 eV
energy without entropy= -112.5069447050 energy(sigma->0) = -112.50833876
d Force = 0.2804276E-03[ 0.391E-04, 0.522E-03] d Energy = 0.2744923E-03 0.594E-05
d Force = 0.1022841E+01[ 0.103E+01, 0.102E+01] d Ewald = 0.1022842E+01-0.111E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1929179E-03 (-0.8533007E-02)
number of electron 53.9999941 magnetization 1.9095225
augmentation part 2.4026387 magnetization 0.2124668
free energy = -0.112509224135E+03 energy without entropy= -0.112506401841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1051546E-03 (-0.1735566E-03)
number of electron 53.9999941 magnetization 1.9097075
augmentation part 2.4020562 magnetization 0.2033785
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
0.5400
free energy = -0.112509118981E+03 energy without entropy= -0.112507702758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2156681E-03 (-0.9951592E-05)
number of electron 53.9999941 magnetization 1.9096331
augmentation part 2.4024983 magnetization 0.2085576
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7482
0.9575 0.5389
free energy = -0.112509334649E+03 energy without entropy= -0.112507133482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1463733E-04 (-0.3401429E-05)
number of electron 53.9999941 magnetization 1.9092586
augmentation part 2.4027107 magnetization 0.2124228
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
1.1894 0.7833 0.7833
free energy = -0.112509349286E+03 energy without entropy= -0.112506506688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2357816E-04 (-0.4980170E-05)
number of electron 53.9999941 magnetization 1.9094130
augmentation part 2.4017385 magnetization 0.1985205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9265
2.0761 0.7600 0.4349 0.4349
free energy = -0.112509325708E+03 energy without entropy= -0.112508622727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9411060E-05 (-0.3007085E-05)
number of electron 53.9999941 magnetization 1.9094130
augmentation part 2.4017385 magnetization 0.1985205
free energy = -0.112509335119E+03 energy without entropy= -0.112507326427E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6979 2 -59.0966 3 -59.3827 4 -59.6257 5 -58.9531
6 -59.5939 7 -42.4149 8 -42.5329 9 -42.4066 10 -41.8095
11 -41.9210 12 -41.9065 13 -42.4261 14 -42.4251 15 -42.4230
16 -41.8454 17 -41.8951 18 -41.8942 19 -80.4147 20 -79.7296
21 -80.3524
E-fermi : -5.6252 XC(G=0): -0.2693 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3706 1.00000
2 -24.8474 1.00000
3 -23.1875 1.00000
4 -19.2969 1.00000
5 -17.1730 1.00000
6 -16.9613 1.00000
7 -16.6884 1.00000
8 -14.5357 1.00000
9 -12.8214 1.00000
10 -11.8935 1.00000
11 -11.5825 1.00000
12 -10.9684 1.00000
13 -10.9021 1.00000
14 -10.6332 1.00000
15 -10.5088 1.00000
16 -10.4959 1.00000
17 -10.4935 1.00000
18 -10.2797 1.00000
19 -9.2870 1.00000
20 -8.4220 1.00000
21 -7.9935 1.00000
22 -7.6368 1.00000
23 -7.3480 1.00000
24 -6.9308 1.00000
25 -6.7955 1.00000
26 -6.6339 1.00000
27 -6.4063 1.00000
28 -5.7625 0.95501
29 -1.8678 -0.00000
30 -0.6058 -0.00000
31 -0.4931 -0.00000
32 -0.1911 0.00000
33 -0.1154 0.00000
34 0.0944 0.00000
35 0.1186 0.00000
36 0.1969 0.00000
37 0.2543 0.00000
38 0.2638 0.00000
39 0.2758 0.00000
40 0.3282 0.00000
41 0.3574 0.00000
42 0.4114 0.00000
43 0.4564 0.00000
44 0.4842 0.00000
45 0.5240 0.00000
46 0.5390 0.00000
47 0.5429 0.00000
48 0.5929 0.00000
49 0.6197 0.00000
50 0.6474 0.00000
51 0.7027 0.00000
52 0.7225 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3429 1.00000
2 -24.8341 1.00000
3 -22.2149 1.00000
4 -19.1252 1.00000
5 -16.9454 1.00000
6 -16.6838 1.00000
7 -16.2349 1.00000
8 -14.4013 1.00000
9 -12.7745 1.00000
10 -11.8471 1.00000
11 -11.5166 1.00000
12 -10.9438 1.00000
13 -10.8840 1.00000
14 -10.6170 1.00000
15 -10.5018 1.00000
16 -10.2606 1.00000
17 -10.2583 1.00000
18 -10.1836 1.00000
19 -8.9101 1.00000
20 -8.0352 1.00000
21 -7.7154 1.00000
22 -7.3353 1.00000
23 -7.1781 1.00000
24 -6.7083 1.00000
25 -6.6315 1.00000
26 -6.2564 1.00004
27 -5.4879 0.04495
28 -3.1508 -0.00000
29 -1.5994 -0.00000
30 -0.5036 -0.00000
31 -0.3162 -0.00000
32 -0.1463 0.00000
33 -0.0672 0.00000
34 0.1363 0.00000
35 0.1771 0.00000
36 0.2475 0.00000
37 0.2983 0.00000
38 0.3541 0.00000
39 0.3606 0.00000
40 0.3835 0.00000
41 0.4319 0.00000
42 0.5140 0.00000
43 0.5258 0.00000
44 0.5601 0.00000
45 0.5846 0.00000
46 0.5960 0.00000
47 0.6055 0.00000
48 0.6477 0.00000
49 0.6698 0.00000
50 0.6877 0.00000
51 0.7590 0.00000
52 0.7801 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 0.000 -0.001 -0.013 0.001 -0.001 -0.025
27.399 38.242 0.001 -0.001 -0.019 0.001 -0.001 -0.035
0.000 0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.001 0.000 4.356 0.001 0.001 8.125 0.002
-0.013 -0.019 0.000 0.001 4.355 0.000 0.002 8.124
0.001 0.001 8.124 0.001 0.000 15.165 0.001 0.000
-0.001 -0.001 0.001 8.125 0.002 0.001 15.168 0.004
-0.025 -0.035 0.000 0.002 8.124 0.000 0.004 15.166
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.000 0.001 -0.012 -0.001 0.002 -0.023
27.403 38.248 -0.000 0.001 -0.017 -0.001 0.003 -0.032
-0.000 -0.000 4.356 0.001 -0.000 8.126 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.128
-0.001 -0.001 8.126 0.002 -0.000 15.170 0.003 -0.000
0.002 0.003 0.002 8.126 0.003 0.003 15.169 0.006
-0.023 -0.032 -0.000 0.003 8.128 -0.000 0.006 15.173
total augmentation occupancy for first ion, spin component: 1
11.905 -6.185 -0.371 0.776 0.020 0.166 -0.352 -0.013
-6.185 3.409 0.258 -0.542 0.082 -0.110 0.235 -0.017
-0.371 0.258 5.463 0.600 -0.179 -1.744 -0.281 0.075
0.776 -0.542 0.600 4.692 0.540 -0.280 -1.416 -0.242
0.020 0.082 -0.179 0.540 6.389 0.076 -0.243 -2.091
0.166 -0.110 -1.744 -0.280 0.076 0.582 0.117 -0.033
-0.352 0.235 -0.281 -1.416 -0.243 0.117 0.449 0.105
-0.013 -0.017 0.075 -0.242 -2.091 -0.033 0.105 0.715
total augmentation occupancy for first ion, spin component: 2
0.033 -0.025 0.010 -0.019 0.029 -0.003 0.006 -0.015
-0.025 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.012
0.010 -0.002 -0.003 -0.013 -0.002 -0.002 0.004 0.000
-0.019 0.001 -0.013 0.027 0.007 0.004 -0.011 -0.002
0.029 -0.033 -0.002 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 981.42136 1843.79058 837.01560 101.23113 -195.56252 -167.95138
Hartree 1628.02648 2374.87664 1577.12641 95.54931 -164.85409 -146.31216
E(xc) -214.85078 -214.11662 -214.41300 -0.11255 0.12282 -0.06119
Local -3181.38632 -4779.95244 -2979.67532 -198.87638 354.17228 315.01712
n-local -86.02423 -89.71159 -91.49478 -0.08711 -3.74873 0.71214
augment 14.25072 14.42414 14.55766 -0.11150 1.26133 0.00372
Kinetic 854.34167 846.46876 852.69771 2.54676 8.40442 -1.45245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2769552 -3.2763909 -3.2415754 0.1396588 -0.2045022 -0.0441962
in kB -0.4375219 -0.4374466 -0.4327982 0.0186465 -0.0273041 -0.0059008
external PRESSURE = -0.4359223 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.407E+02 0.293E+01 0.123E+02 0.455E+02 -.331E+01 -.117E+02 -.480E+01 0.394E+00 -.622E+00 0.730E-02 -.245E-02 0.181E-02
-.625E+02 0.383E+02 0.123E+03 0.602E+02 -.404E+02 -.122E+03 0.235E+01 0.211E+01 -.141E+01 0.160E-02 -.353E-02 0.404E-02
-.101E+03 -.160E+03 0.775E+02 0.102E+03 0.161E+03 -.773E+02 -.627E+00 -.840E+00 -.230E+00 0.133E-02 -.203E-02 0.709E-03
0.742E+02 0.200E+03 -.694E+02 -.759E+02 -.206E+03 0.728E+02 0.161E+01 0.573E+01 -.338E+01 0.300E-02 0.232E-02 -.443E-03
0.169E+02 0.129E+01 0.109E+01 -.170E+02 -.133E+01 -.108E+01 0.698E-01 0.688E-01 -.805E-02 0.228E-04 0.271E-03 -.339E-04
0.190E+03 -.118E+03 0.228E+02 -.196E+03 0.121E+03 -.251E+02 0.575E+01 -.222E+01 0.226E+01 0.181E-02 -.138E-02 0.144E-02
-.267E+02 0.378E+02 0.683E+02 0.279E+02 -.414E+02 -.725E+02 -.113E+01 0.360E+01 0.420E+01 0.122E-03 0.567E-04 0.106E-02
-.360E+02 -.398E+02 0.578E+02 0.383E+02 0.421E+02 -.624E+02 -.230E+01 -.226E+01 0.468E+01 -.386E-04 -.479E-03 0.787E-03
-.157E+02 -.643E+02 -.307E+02 0.150E+02 0.678E+02 0.353E+02 0.657E+00 -.349E+01 -.455E+01 0.369E-03 -.888E-03 -.110E-03
-.388E+02 0.720E+02 -.103E+02 0.431E+02 -.757E+02 0.106E+02 -.428E+01 0.364E+01 -.289E+00 0.594E-03 0.659E-03 -.160E-03
0.313E+02 0.177E+02 -.714E+02 -.329E+02 -.164E+02 0.766E+02 0.154E+01 -.129E+01 -.521E+01 0.729E-03 0.439E-03 -.934E-04
0.598E+02 0.543E+02 0.230E+02 -.642E+02 -.569E+02 -.255E+02 0.437E+01 0.252E+01 0.258E+01 0.374E-03 0.255E-03 0.517E-04
-.345E+02 0.304E+02 -.167E+01 0.391E+02 -.339E+02 0.191E+01 -.462E+01 0.349E+01 -.240E+00 0.281E-02 -.212E-02 0.163E-03
0.243E+02 -.107E+02 0.444E+02 -.267E+02 0.119E+02 -.495E+02 0.242E+01 -.125E+01 0.511E+01 -.149E-02 0.758E-03 -.307E-02
0.217E+02 -.203E+02 -.417E+02 -.238E+02 0.226E+02 0.466E+02 0.210E+01 -.236E+01 -.486E+01 -.129E-02 0.143E-02 0.296E-02
0.766E+02 0.244E+02 0.461E+00 -.805E+02 -.285E+02 -.533E+00 0.391E+01 0.402E+01 0.738E-01 0.518E-03 -.395E-04 0.145E-03
0.438E+02 -.643E+02 -.364E+02 -.456E+02 0.686E+02 0.397E+02 0.185E+01 -.430E+01 -.320E+01 0.448E-03 -.340E-03 -.109E-04
0.235E+02 -.431E+02 0.631E+02 -.228E+02 0.450E+02 -.683E+02 -.672E+00 -.187E+01 0.518E+01 0.670E-03 -.386E-03 0.918E-04
0.854E+02 0.109E+03 0.172E+03 -.944E+02 -.103E+03 -.204E+03 0.904E+01 -.580E+01 0.316E+02 0.866E-02 0.300E-02 0.106E-02
-.268E+03 0.779E+02 -.181E+03 0.298E+03 -.846E+02 0.197E+03 -.298E+02 0.675E+01 -.163E+02 -.729E-02 -.787E-02 0.109E-01
0.417E+01 -.141E+03 -.209E+03 0.110E+02 0.152E+03 0.239E+03 -.152E+02 -.110E+02 -.299E+02 0.572E-02 -.202E-02 -.135E-02
-----------------------------------------------------------------------------------------------
0.278E+02 0.437E+01 0.146E+02 0.711E-13 0.568E-13 0.000E+00 -.278E+02 -.436E+01 -.146E+02 0.260E-01 -.144E-01 0.199E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09160 10.11952 10.67075 -0.011097 0.016121 -0.017561
6.98908 10.80411 9.16885 -0.013026 -0.028658 -0.004490
7.37969 12.08975 9.11860 0.024421 0.000920 -0.010423
4.77802 7.72970 10.92972 -0.002279 -0.026947 0.012425
24.48481 9.99387 9.66166 0.020866 0.024062 -0.000419
3.94168 11.75840 10.83319 0.022629 -0.028689 0.023323
7.21116 10.11263 8.34709 0.012670 0.043460 0.004394
7.82331 12.52788 8.21753 0.005390 -0.004880 0.005280
7.25323 12.75735 9.97697 -0.005657 -0.000189 -0.039579
5.61692 7.01762 10.98476 0.010120 0.006109 -0.001743
4.47713 7.99785 11.95627 -0.015012 0.011986 0.005882
3.92911 7.24298 10.42971 -0.014882 -0.022913 -0.003982
25.35260 9.33830 9.70672 -0.032439 0.011818 -0.002263
24.02957 10.22901 8.70147 0.005471 -0.014234 0.023390
24.09004 10.43698 10.57422 0.005695 -0.021975 -0.029308
3.17565 10.96644 10.82083 -0.010980 -0.008613 0.000268
3.58482 12.59205 11.45428 0.009846 -0.005124 0.022014
4.08480 12.12484 9.80169 -0.000011 0.008553 0.000939
5.13671 8.87665 10.15963 0.013853 0.040106 -0.007461
7.42863 9.75769 11.51146 -0.029321 0.013756 0.034039
5.16925 11.28550 11.39558 0.003742 -0.014670 -0.014725
-----------------------------------------------------------------------------------
total drift: 0.001007 -0.003970 0.025316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5093351189 eV
energy without entropy= -112.5073264267 energy(sigma->0) = -112.50866555
d Force = 0.3433861E-03[ 0.244E-03, 0.442E-03] d Energy = 0.2993367E-03 0.440E-04
d Force = 0.5138180E+00[ 0.515E+00, 0.512E+00] d Ewald = 0.5138178E+00 0.242E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000299 1 .order -0.000343 -0.000442 -0.000244
(g-gl).g = 0.210E-02 g.g = 0.207E-02 gl.gl = 0.138E-02
g(Force) = 0.207E-02 g(Stress)= 0.000E+00 ortho = 0.659E-04
gamma = 1.51635
trial = 0.20406
opt step = 0.45599 (harmonic = 0.45599) maximal distance =0.00469785
next E = -112.509530 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5611124E-04 (-0.1301075E-01)
number of electron 53.9999942 magnetization 1.9088933
augmentation part 2.4026636 magnetization 0.2139117
free energy = -0.112509269597E+03 energy without entropy= -0.112506154572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1584462E-03 (-0.2663900E-03)
number of electron 53.9999942 magnetization 1.9091373
augmentation part 2.4018880 magnetization 0.2019605
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5279
0.5279
free energy = -0.112509111150E+03 energy without entropy= -0.112507843598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3318508E-03 (-0.1567785E-04)
number of electron 53.9999942 magnetization 1.9090527
augmentation part 2.4024619 magnetization 0.2087650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7383
0.9447 0.5319
free energy = -0.112509443001E+03 energy without entropy= -0.112507144519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2669892E-04 (-0.5335238E-05)
number of electron 53.9999942 magnetization 1.9085774
augmentation part 2.4027479 magnetization 0.2139360
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
1.1809 0.7697 0.7697
free energy = -0.112509469700E+03 energy without entropy= -0.112506320767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2501212E-04 (-0.7870552E-05)
number of electron 53.9999942 magnetization 1.9087665
augmentation part 2.4015180 magnetization 0.1963291
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
2.0930 0.7557 0.4361 0.4361
free energy = -0.112509444688E+03 energy without entropy= -0.112509004055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8539933E-05 (-0.4767325E-05)
number of electron 53.9999942 magnetization 1.9087665
augmentation part 2.4015180 magnetization 0.1963291
free energy = -0.112509453228E+03 energy without entropy= -0.112507362713E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6972 2 -59.0967 3 -59.3849 4 -59.6248 5 -58.9575
6 -59.5907 7 -42.4182 8 -42.5341 9 -42.4145 10 -41.8067
11 -41.9184 12 -41.9015 13 -42.4271 14 -42.4263 15 -42.4281
16 -41.8436 17 -41.8947 18 -41.8846 19 -80.4171 20 -79.7302
21 -80.3497
E-fermi : -5.6284 XC(G=0): -0.2681 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3719 1.00000
2 -24.8489 1.00000
3 -23.1868 1.00000
4 -19.2882 1.00000
5 -17.1756 1.00000
6 -16.9601 1.00000
7 -16.6852 1.00000
8 -14.5405 1.00000
9 -12.8219 1.00000
10 -11.8935 1.00000
11 -11.5815 1.00000
12 -10.9652 1.00000
13 -10.9007 1.00000
14 -10.6307 1.00000
15 -10.5068 1.00000
16 -10.4978 1.00000
17 -10.4969 1.00000
18 -10.2780 1.00000
19 -9.2893 1.00000
20 -8.4231 1.00000
21 -7.9902 1.00000
22 -7.6330 1.00000
23 -7.3470 1.00000
24 -6.9289 1.00000
25 -6.7940 1.00000
26 -6.6323 1.00000
27 -6.4075 1.00000
28 -5.7655 0.95470
29 -1.8768 -0.00000
30 -0.6071 -0.00000
31 -0.4931 -0.00000
32 -0.1920 0.00000
33 -0.1126 0.00000
34 0.0955 0.00000
35 0.1199 0.00000
36 0.1958 0.00000
37 0.2521 0.00000
38 0.2651 0.00000
39 0.2745 0.00000
40 0.3309 0.00000
41 0.3576 0.00000
42 0.4111 0.00000
43 0.4560 0.00000
44 0.4833 0.00000
45 0.5238 0.00000
46 0.5410 0.00000
47 0.5434 0.00000
48 0.5940 0.00000
49 0.6183 0.00000
50 0.6506 0.00000
51 0.7035 0.00000
52 0.7223 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3442 1.00000
2 -24.8355 1.00000
3 -22.2132 1.00000
4 -19.1169 1.00000
5 -16.9442 1.00000
6 -16.6806 1.00000
7 -16.2376 1.00000
8 -14.4069 1.00000
9 -12.7752 1.00000
10 -11.8475 1.00000
11 -11.5156 1.00000
12 -10.9408 1.00000
13 -10.8825 1.00000
14 -10.6148 1.00000
15 -10.4998 1.00000
16 -10.2626 1.00000
17 -10.2618 1.00000
18 -10.1828 1.00000
19 -8.9125 1.00000
20 -8.0357 1.00000
21 -7.7120 1.00000
22 -7.3288 1.00000
23 -7.1775 1.00000
24 -6.7058 1.00000
25 -6.6273 1.00000
26 -6.2569 1.00004
27 -5.4913 0.04525
28 -3.1544 -0.00000
29 -1.6083 -0.00000
30 -0.5008 -0.00000
31 -0.3179 -0.00000
32 -0.1438 0.00000
33 -0.0635 0.00000
34 0.1357 0.00000
35 0.1820 0.00000
36 0.2476 0.00000
37 0.2987 0.00000
38 0.3539 0.00000
39 0.3612 0.00000
40 0.3832 0.00000
41 0.4335 0.00000
42 0.5167 0.00000
43 0.5267 0.00000
44 0.5610 0.00000
45 0.5868 0.00000
46 0.5996 0.00000
47 0.6071 0.00000
48 0.6460 0.00000
49 0.6712 0.00000
50 0.6846 0.00000
51 0.7575 0.00000
52 0.7817 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 0.000 -0.000 -0.013 0.001 -0.001 -0.025
27.399 38.242 0.001 -0.001 -0.019 0.001 -0.001 -0.035
0.000 0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.000 -0.001 0.000 4.355 0.001 0.001 8.125 0.002
-0.013 -0.019 0.000 0.001 4.355 0.000 0.002 8.124
0.001 0.001 8.124 0.001 0.000 15.165 0.002 0.000
-0.001 -0.001 0.001 8.125 0.002 0.002 15.168 0.004
-0.025 -0.035 0.000 0.002 8.124 0.000 0.004 15.166
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.000 0.001 -0.012 -0.000 0.002 -0.023
27.403 38.247 -0.000 0.001 -0.017 -0.001 0.003 -0.032
-0.000 -0.000 4.356 0.001 0.000 8.126 0.002 0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 0.000 0.002 4.357 0.000 0.003 8.128
-0.000 -0.001 8.126 0.002 0.000 15.170 0.003 0.000
0.002 0.003 0.002 8.126 0.003 0.003 15.169 0.006
-0.023 -0.032 0.000 0.003 8.128 0.000 0.006 15.173
total augmentation occupancy for first ion, spin component: 1
11.898 -6.181 -0.383 0.771 0.017 0.171 -0.350 -0.012
-6.181 3.406 0.264 -0.539 0.084 -0.113 0.234 -0.018
-0.383 0.264 5.463 0.595 -0.175 -1.744 -0.279 0.073
0.771 -0.539 0.595 4.695 0.544 -0.278 -1.417 -0.244
0.017 0.084 -0.175 0.544 6.378 0.074 -0.245 -2.087
0.171 -0.113 -1.744 -0.278 0.074 0.582 0.116 -0.032
-0.350 0.234 -0.279 -1.417 -0.245 0.116 0.449 0.106
-0.012 -0.018 0.073 -0.244 -2.087 -0.032 0.106 0.713
total augmentation occupancy for first ion, spin component: 2
0.033 -0.024 0.010 -0.018 0.029 -0.003 0.006 -0.015
-0.024 0.015 -0.002 0.001 -0.033 0.001 -0.002 0.012
0.010 -0.002 -0.003 -0.013 -0.003 -0.002 0.004 0.000
-0.018 0.001 -0.013 0.027 0.007 0.004 -0.011 -0.002
0.029 -0.033 -0.003 0.007 0.011 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 980.97712 1843.44369 837.16801 100.89414 -195.38595 -168.12761
Hartree 1627.57394 2374.61533 1577.21869 95.30502 -164.65994 -146.36421
E(xc) -214.84412 -214.11081 -214.40818 -0.11455 0.12294 -0.06168
Local -3180.42197 -4779.38120 -2979.96571 -198.29977 353.82682 315.19659
n-local -86.03067 -89.70940 -91.49711 -0.06278 -3.75977 0.70870
augment 14.24789 14.42503 14.56459 -0.11553 1.26087 0.00907
Kinetic 854.26631 846.40137 852.73696 2.53532 8.41879 -1.40691
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2873437 -3.3718303 -3.2385965 0.1418598 -0.1762376 -0.0460447
in kB -0.4389090 -0.4501892 -0.4324005 0.0189404 -0.0235303 -0.0061476
external PRESSURE = -0.4404995 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.408E+02 0.261E+01 0.123E+02 0.456E+02 -.302E+01 -.117E+02 -.479E+01 0.445E+00 -.592E+00 0.884E-02 -.307E-02 0.194E-02
-.627E+02 0.380E+02 0.123E+03 0.604E+02 -.401E+02 -.121E+03 0.235E+01 0.213E+01 -.142E+01 0.220E-02 -.429E-02 0.469E-02
-.101E+03 -.160E+03 0.776E+02 0.101E+03 0.161E+03 -.774E+02 -.628E+00 -.884E+00 -.238E+00 0.183E-02 -.250E-02 0.720E-03
0.743E+02 0.200E+03 -.693E+02 -.759E+02 -.206E+03 0.727E+02 0.160E+01 0.572E+01 -.338E+01 0.364E-02 0.254E-02 -.556E-03
0.168E+02 0.119E+01 0.112E+01 -.169E+02 -.123E+01 -.112E+01 0.667E-01 0.584E-01 -.141E-01 -.138E-03 0.286E-03 0.308E-04
0.190E+03 -.118E+03 0.227E+02 -.196E+03 0.120E+03 -.249E+02 0.575E+01 -.221E+01 0.224E+01 0.224E-02 -.179E-02 0.177E-02
-.268E+02 0.379E+02 0.683E+02 0.279E+02 -.415E+02 -.725E+02 -.114E+01 0.361E+01 0.420E+01 0.202E-03 0.661E-04 0.128E-02
-.361E+02 -.397E+02 0.578E+02 0.384E+02 0.420E+02 -.625E+02 -.231E+01 -.225E+01 0.468E+01 -.404E-05 -.595E-03 0.951E-03
-.156E+02 -.643E+02 -.307E+02 0.150E+02 0.679E+02 0.353E+02 0.661E+00 -.350E+01 -.456E+01 0.510E-03 -.108E-02 -.188E-03
-.388E+02 0.720E+02 -.103E+02 0.430E+02 -.757E+02 0.106E+02 -.428E+01 0.365E+01 -.297E+00 0.727E-03 0.748E-03 -.210E-03
0.314E+02 0.178E+02 -.713E+02 -.330E+02 -.165E+02 0.765E+02 0.155E+01 -.128E+01 -.521E+01 0.875E-03 0.473E-03 -.113E-03
0.598E+02 0.543E+02 0.230E+02 -.641E+02 -.569E+02 -.256E+02 0.437E+01 0.252E+01 0.258E+01 0.459E-03 0.259E-03 0.534E-04
-.345E+02 0.304E+02 -.167E+01 0.391E+02 -.339E+02 0.191E+01 -.461E+01 0.349E+01 -.239E+00 0.328E-02 -.253E-02 0.203E-03
0.243E+02 -.107E+02 0.444E+02 -.267E+02 0.119E+02 -.495E+02 0.243E+01 -.125E+01 0.511E+01 -.179E-02 0.878E-03 -.362E-02
0.218E+02 -.202E+02 -.418E+02 -.239E+02 0.226E+02 0.466E+02 0.211E+01 -.236E+01 -.486E+01 -.155E-02 0.167E-02 0.349E-02
0.765E+02 0.245E+02 0.426E+00 -.804E+02 -.286E+02 -.499E+00 0.390E+01 0.402E+01 0.739E-01 0.595E-03 -.127E-03 0.190E-03
0.438E+02 -.642E+02 -.365E+02 -.457E+02 0.685E+02 0.397E+02 0.186E+01 -.430E+01 -.320E+01 0.532E-03 -.384E-03 0.344E-04
0.236E+02 -.431E+02 0.630E+02 -.229E+02 0.450E+02 -.682E+02 -.660E+00 -.187E+01 0.517E+01 0.847E-03 -.462E-03 0.491E-04
0.853E+02 0.109E+03 0.172E+03 -.943E+02 -.103E+03 -.204E+03 0.901E+01 -.581E+01 0.316E+02 0.108E-01 0.334E-02 0.112E-02
-.268E+03 0.779E+02 -.181E+03 0.297E+03 -.847E+02 0.197E+03 -.298E+02 0.679E+01 -.164E+02 -.877E-02 -.997E-02 0.134E-01
0.374E+01 -.141E+03 -.209E+03 0.116E+02 0.152E+03 0.239E+03 -.153E+02 -.110E+02 -.299E+02 0.733E-02 -.245E-02 -.176E-02
-----------------------------------------------------------------------------------------------
0.278E+02 0.431E+01 0.146E+02 -.497E-13 0.853E-13 0.000E+00 -.278E+02 -.429E+01 -.146E+02 0.326E-01 -.190E-01 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09224 10.11984 10.67055 -0.010306 0.038566 -0.003647
6.98956 10.80341 9.16854 0.007737 0.059795 0.009867
7.37997 12.09089 9.11703 0.006035 -0.105735 -0.025274
4.77855 7.73057 10.92909 -0.017251 -0.048672 0.016381
24.48519 9.99455 9.66145 0.025099 0.015584 -0.013699
3.94111 11.75825 10.83492 0.022040 -0.022834 -0.008182
7.21247 10.11119 8.34832 0.017140 0.037857 -0.010235
7.82487 12.52663 8.21562 0.004412 0.000990 0.004152
7.25309 12.75837 9.97444 -0.010256 0.015618 -0.023757
5.61691 7.01777 10.98572 0.011199 0.012038 -0.004742
4.47563 7.99755 11.95543 -0.012984 0.017645 0.003672
3.93028 7.24352 10.42781 -0.010415 -0.020767 -0.001190
25.35255 9.33798 9.70647 -0.039462 0.018235 -0.001958
24.02931 10.22880 8.70107 0.008948 -0.014963 0.031066
24.08978 10.43674 10.57394 0.003993 -0.018849 -0.024217
3.17611 10.96546 10.82255 -0.012439 -0.014110 -0.000256
3.58301 12.59063 11.45641 0.009477 0.003175 0.031610
4.08223 12.12633 9.80308 -0.002850 0.001302 0.015368
5.13768 8.87716 10.15957 0.010097 0.039776 -0.010056
7.42735 9.75619 11.51405 -0.031109 0.019200 0.030321
5.16992 11.28729 11.39492 0.020896 -0.033851 -0.015225
-----------------------------------------------------------------------------------
total drift: 0.006714 -0.000827 0.024213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5094532279 eV
energy without entropy= -112.5073627130 energy(sigma->0) = -112.50875639
d Force = 0.1531991E-03[ 0.467E-05, 0.302E-03] d Energy = 0.1181090E-03 0.351E-04
d Force = 0.6387367E+00[ 0.641E+00, 0.636E+00] d Ewald = 0.6387365E+00 0.246E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2072544E-03 (-0.1254492E-01)
number of electron 53.9999943 magnetization 1.9083438
augmentation part 2.4026427 magnetization 0.2128249
free energy = -0.112509651942E+03 energy without entropy= -0.112506663088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1508561E-03 (-0.2514021E-03)
number of electron 53.9999943 magnetization 1.9084844
augmentation part 2.4022107 magnetization 0.2051392
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6323
0.6323
free energy = -0.112509501086E+03 energy without entropy= -0.112507694332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3296511E-03 (-0.1237251E-04)
number of electron 53.9999943 magnetization 1.9083118
augmentation part 2.4027028 magnetization 0.2100974
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7587
0.9486 0.5688
free energy = -0.112509830737E+03 energy without entropy= -0.112507257037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1168096E-04 (-0.3647012E-05)
number of electron 53.9999943 magnetization 1.9079505
augmentation part 2.4026776 magnetization 0.2110766
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
0.6516 0.8352 1.7049
free energy = -0.112509842418E+03 energy without entropy= -0.112507058681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2240606E-04 (-0.4800735E-05)
number of electron 53.9999943 magnetization 1.9081184
augmentation part 2.4017914 magnetization 0.1990199
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
2.0449 0.7632 0.4313 0.4313
free energy = -0.112509864824E+03 energy without entropy= -0.112508938259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8766324E-05 (-0.2632892E-05)
number of electron 53.9999943 magnetization 1.9081184
augmentation part 2.4017914 magnetization 0.1990199
free energy = -0.112509856058E+03 energy without entropy= -0.112507638901E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6950 2 -59.0917 3 -59.3820 4 -59.6263 5 -58.9588
6 -59.5903 7 -42.4161 8 -42.5313 9 -42.4104 10 -41.8090
11 -41.9182 12 -41.9011 13 -42.4326 14 -42.4306 15 -42.4335
16 -41.8411 17 -41.8900 18 -41.8784 19 -80.4165 20 -79.7299
21 -80.3490
E-fermi : -5.6311 XC(G=0): -0.2662 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3708 1.00000
2 -24.8482 1.00000
3 -23.1855 1.00000
4 -19.2867 1.00000
5 -17.1804 1.00000
6 -16.9606 1.00000
7 -16.6839 1.00000
8 -14.5382 1.00000
9 -12.8209 1.00000
10 -11.8920 1.00000
11 -11.5805 1.00000
12 -10.9637 1.00000
13 -10.8989 1.00000
14 -10.6289 1.00000
15 -10.5049 1.00000
16 -10.5022 1.00000
17 -10.5011 1.00000
18 -10.2759 1.00000
19 -9.2863 1.00000
20 -8.4240 1.00000
21 -7.9883 1.00000
22 -7.6313 1.00000
23 -7.3466 1.00000
24 -6.9298 1.00000
25 -6.7930 1.00000
26 -6.6319 1.00000
27 -6.4092 1.00000
28 -5.7679 0.95423
29 -1.8738 -0.00000
30 -0.6057 -0.00000
31 -0.4922 -0.00000
32 -0.1928 0.00000
33 -0.1103 0.00000
34 0.0974 0.00000
35 0.1203 0.00000
36 0.1955 0.00000
37 0.2541 0.00000
38 0.2659 0.00000
39 0.2753 0.00000
40 0.3337 0.00000
41 0.3583 0.00000
42 0.4111 0.00000
43 0.4558 0.00000
44 0.4826 0.00000
45 0.5200 0.00000
46 0.5442 0.00000
47 0.5481 0.00000
48 0.5967 0.00000
49 0.6173 0.00000
50 0.6489 0.00000
51 0.7031 0.00000
52 0.7252 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3429 1.00000
2 -24.8348 1.00000
3 -22.2102 1.00000
4 -19.1161 1.00000
5 -16.9447 1.00000
6 -16.6793 1.00000
7 -16.2425 1.00000
8 -14.4052 1.00000
9 -12.7743 1.00000
10 -11.8467 1.00000
11 -11.5146 1.00000
12 -10.9393 1.00000
13 -10.8805 1.00000
14 -10.6130 1.00000
15 -10.4978 1.00000
16 -10.2670 1.00000
17 -10.2659 1.00000
18 -10.1809 1.00000
19 -8.9100 1.00000
20 -8.0359 1.00000
21 -7.7102 1.00000
22 -7.3267 1.00000
23 -7.1770 1.00000
24 -6.7047 1.00000
25 -6.6248 1.00000
26 -6.2569 1.00004
27 -5.4942 0.04572
28 -3.1573 -0.00000
29 -1.6066 -0.00000
30 -0.5026 -0.00000
31 -0.3233 -0.00000
32 -0.1445 0.00000
33 -0.0637 0.00000
34 0.1391 0.00000
35 0.1847 0.00000
36 0.2506 0.00000
37 0.3007 0.00000
38 0.3492 0.00000
39 0.3629 0.00000
40 0.3801 0.00000
41 0.4331 0.00000
42 0.5191 0.00000
43 0.5278 0.00000
44 0.5599 0.00000
45 0.5887 0.00000
46 0.6018 0.00000
47 0.6123 0.00000
48 0.6509 0.00000
49 0.6753 0.00000
50 0.6886 0.00000
51 0.7571 0.00000
52 0.7823 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.633 27.399 0.000 -0.001 -0.013 0.001 -0.001 -0.025
27.399 38.241 0.001 -0.001 -0.019 0.001 -0.001 -0.035
0.000 0.001 4.355 0.000 0.000 8.124 0.001 0.000
-0.001 -0.001 0.000 4.355 0.001 0.001 8.125 0.002
-0.013 -0.019 0.000 0.001 4.355 0.000 0.002 8.124
0.001 0.001 8.124 0.001 0.000 15.165 0.002 0.000
-0.001 -0.001 0.001 8.125 0.002 0.002 15.168 0.004
-0.025 -0.035 0.000 0.002 8.124 0.000 0.004 15.166
pseudopotential strength for first ion, spin component: 2
19.636 27.403 -0.000 0.001 -0.012 -0.000 0.002 -0.023
27.403 38.247 -0.000 0.001 -0.017 -0.001 0.003 -0.032
-0.000 -0.000 4.356 0.001 0.000 8.126 0.002 0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 0.000 0.002 4.357 0.000 0.003 8.128
-0.000 -0.001 8.126 0.002 0.000 15.170 0.003 0.000
0.002 0.003 0.002 8.126 0.003 0.003 15.169 0.006
-0.023 -0.032 0.000 0.003 8.128 0.000 0.006 15.173
total augmentation occupancy for first ion, spin component: 1
11.902 -6.183 -0.387 0.771 0.008 0.173 -0.351 -0.008
-6.183 3.407 0.267 -0.539 0.090 -0.114 0.234 -0.020
-0.387 0.267 5.470 0.594 -0.174 -1.747 -0.279 0.073
0.771 -0.539 0.594 4.702 0.544 -0.278 -1.419 -0.244
0.008 0.090 -0.174 0.544 6.371 0.074 -0.245 -2.084
0.173 -0.114 -1.747 -0.278 0.074 0.583 0.116 -0.032
-0.351 0.234 -0.279 -1.419 -0.245 0.116 0.450 0.106
-0.008 -0.020 0.073 -0.244 -2.084 -0.032 0.106 0.712
total augmentation occupancy for first ion, spin component: 2
0.032 -0.024 0.010 -0.018 0.029 -0.003 0.006 -0.015
-0.024 0.014 -0.002 0.001 -0.032 0.001 -0.002 0.012
0.010 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 0.000
-0.018 0.001 -0.012 0.027 0.007 0.004 -0.011 -0.002
0.029 -0.032 -0.002 0.007 0.010 0.000 -0.002 -0.016
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 0.000 -0.002 -0.016 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 980.73925 1843.29101 837.35094 100.59385 -195.22272 -168.32930
Hartree 1627.27466 2374.40188 1577.56713 95.12726 -164.52205 -146.45332
E(xc) -214.84538 -214.11318 -214.41195 -0.11606 0.12325 -0.06170
Local -3179.81338 -4778.98969 -2980.59799 -197.81139 353.53795 315.44044
n-local -86.04315 -89.69996 -91.49646 -0.04362 -3.76809 0.69308
augment 14.24335 14.42340 14.57001 -0.11972 1.26108 0.01531
Kinetic 854.23249 846.37232 852.82460 2.50481 8.44391 -1.33964
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2680142 -3.3700668 -3.2495774 0.1351476 -0.1466682 -0.0351230
in kB -0.4363282 -0.4499537 -0.4338666 0.0180442 -0.0195824 -0.0046894
external PRESSURE = -0.4400495 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.411E+02 0.239E+01 0.124E+02 0.458E+02 -.282E+01 -.119E+02 -.476E+01 0.467E+00 -.584E+00 0.798E-02 -.145E-02 0.310E-02
-.627E+02 0.381E+02 0.123E+03 0.604E+02 -.401E+02 -.121E+03 0.235E+01 0.213E+01 -.142E+01 0.314E-02 -.108E-02 0.349E-02
-.101E+03 -.160E+03 0.777E+02 0.101E+03 0.161E+03 -.775E+02 -.623E+00 -.873E+00 -.231E+00 0.124E-02 -.500E-02 -.805E-04
0.743E+02 0.200E+03 -.692E+02 -.759E+02 -.206E+03 0.726E+02 0.160E+01 0.572E+01 -.337E+01 0.224E-02 -.468E-03 0.129E-02
0.167E+02 0.104E+01 0.114E+01 -.168E+02 -.108E+01 -.115E+01 0.561E-01 0.478E-01 -.141E-01 0.698E-04 -.184E-04 -.192E-03
0.190E+03 -.118E+03 0.225E+02 -.196E+03 0.120E+03 -.247E+02 0.575E+01 -.219E+01 0.223E+01 0.279E-02 -.225E-02 0.230E-02
-.269E+02 0.380E+02 0.682E+02 0.280E+02 -.415E+02 -.724E+02 -.115E+01 0.362E+01 0.419E+01 0.315E-03 0.555E-03 0.130E-02
-.361E+02 -.397E+02 0.578E+02 0.384E+02 0.419E+02 -.625E+02 -.231E+01 -.225E+01 0.468E+01 -.124E-03 -.883E-03 0.100E-02
-.156E+02 -.644E+02 -.306E+02 0.149E+02 0.679E+02 0.352E+02 0.664E+00 -.350E+01 -.455E+01 0.416E-03 -.127E-02 -.279E-03
-.387E+02 0.720E+02 -.104E+02 0.430E+02 -.757E+02 0.107E+02 -.428E+01 0.365E+01 -.304E+00 0.849E-03 -.237E-04 0.418E-04
0.315E+02 0.178E+02 -.713E+02 -.331E+02 -.165E+02 0.765E+02 0.156E+01 -.128E+01 -.520E+01 0.505E-03 0.241E-03 0.558E-03
0.597E+02 0.543E+02 0.231E+02 -.641E+02 -.569E+02 -.257E+02 0.436E+01 0.252E+01 0.259E+01 -.116E-03 -.358E-03 0.813E-04
-.345E+02 0.305E+02 -.168E+01 0.391E+02 -.340E+02 0.192E+01 -.461E+01 0.350E+01 -.240E+00 0.231E-02 -.184E-02 0.133E-03
0.243E+02 -.106E+02 0.444E+02 -.267E+02 0.119E+02 -.495E+02 0.243E+01 -.124E+01 0.511E+01 -.127E-02 0.559E-03 -.257E-02
0.218E+02 -.202E+02 -.418E+02 -.239E+02 0.225E+02 0.466E+02 0.211E+01 -.235E+01 -.486E+01 -.112E-02 0.114E-02 0.251E-02
0.765E+02 0.246E+02 0.386E+00 -.804E+02 -.286E+02 -.460E+00 0.390E+01 0.402E+01 0.733E-01 0.270E-03 -.351E-03 0.280E-03
0.439E+02 -.641E+02 -.366E+02 -.458E+02 0.684E+02 0.398E+02 0.186E+01 -.429E+01 -.320E+01 0.345E-03 -.156E-03 0.268E-03
0.237E+02 -.432E+02 0.630E+02 -.230E+02 0.450E+02 -.681E+02 -.648E+00 -.188E+01 0.517E+01 0.807E-03 -.351E-03 -.217E-03
0.853E+02 0.109E+03 0.172E+03 -.943E+02 -.103E+03 -.204E+03 0.900E+01 -.579E+01 0.316E+02 0.104E-01 0.673E-02 0.936E-03
-.267E+03 0.780E+02 -.181E+03 0.297E+03 -.848E+02 0.198E+03 -.297E+02 0.684E+01 -.165E+02 -.786E-02 -.111E-01 0.167E-01
0.345E+01 -.141E+03 -.209E+03 0.119E+02 0.152E+03 0.238E+03 -.154E+02 -.111E+02 -.298E+02 0.855E-02 -.393E-02 -.413E-03
-----------------------------------------------------------------------------------------------
0.278E+02 0.421E+01 0.147E+02 -.924E-13 -.568E-13 0.171E-12 -.278E+02 -.419E+01 -.147E+02 0.318E-01 -.213E-01 0.303E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09271 10.12061 10.67031 0.000557 0.039155 0.004447
6.99009 10.80350 9.16837 0.008194 0.045869 0.010745
7.38030 12.09065 9.11526 0.011716 -0.085465 -0.018406
4.77884 7.73078 10.92870 -0.022252 -0.034256 0.008418
24.48584 9.99538 9.66108 0.019243 0.013188 -0.016419
3.94084 11.75784 10.83642 0.006726 -0.006553 -0.019140
7.21390 10.11031 8.34934 0.016807 0.035953 -0.014022
7.82639 12.52548 8.21389 0.002574 -0.000863 0.004771
7.25283 12.75951 9.97180 -0.010416 0.011541 -0.028921
5.61704 7.01805 10.98656 0.014665 0.013924 -0.006588
4.47408 7.99749 11.95469 -0.009953 0.019499 -0.001005
3.93124 7.24376 10.42603 -0.006582 -0.018568 -0.000048
25.35202 9.33790 9.70621 -0.027225 0.011058 -0.001263
24.02919 10.22842 8.70107 0.005916 -0.011654 0.022532
24.08960 10.43629 10.57339 0.000393 -0.012318 -0.013178
3.17638 10.96438 10.82416 -0.007244 -0.015087 -0.001007
3.58144 12.58935 11.45878 0.015635 -0.001923 0.030676
4.07980 12.12774 9.80457 -0.003021 -0.004479 0.023736
5.13871 8.87812 10.15939 -0.004512 0.011174 -0.002409
7.42578 9.75503 11.51685 -0.033067 0.023774 0.025116
5.17079 11.28854 11.39411 0.021846 -0.033971 -0.008037
-----------------------------------------------------------------------------------
total drift: 0.005340 -0.004276 0.023733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5098560581 eV
energy without entropy= -112.5076389010 energy(sigma->0) = -112.50911701
d Force = 0.4175848E-03[ 0.364E-03, 0.471E-03] d Energy = 0.4028302E-03 0.148E-04
d Force = 0.2076157E+00[ 0.211E+00, 0.205E+00] d Ewald = 0.2076155E+00 0.186E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000403 1 .order -0.000418 -0.000471 -0.000364
(g-gl).g = 0.191E-02 g.g = 0.184E-02 gl.gl = 0.207E-02
g(Force) = 0.184E-02 g(Stress)= 0.000E+00 ortho = 0.186E-04
gamma = 0.92330
trial = 0.25445
opt step = 1.01780 (harmonic = 1.11405) maximal distance =0.01117045
next E = -112.510485 (d E = -0.00103)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1666222E-02 (-0.1128401E+00)
number of electron 53.9999945 magnetization 1.9071082
augmentation part 2.4029792 magnetization 0.2205655
free energy = -0.112508198603E+03 energy without entropy= -0.112503966254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.4431618E-03 (-0.2251717E-02)
number of electron 53.9999945 magnetization 1.9074004
augmentation part 2.4022890 magnetization 0.2031092
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
0.6733
free energy = -0.112507755441E+03 energy without entropy= -0.112506185352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2144244E-02 (-0.9330086E-04)
number of electron 53.9999945 magnetization 1.9070313
augmentation part 2.4032518 magnetization 0.2123122
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8525
1.0692 0.6359
free energy = -0.112509899685E+03 energy without entropy= -0.112506907217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1257286E-03 (-0.3458963E-04)
number of electron 53.9999945 magnetization 1.9061479
augmentation part 2.4031713 magnetization 0.2168864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
1.5864 1.0127 0.6893
free energy = -0.112510025414E+03 energy without entropy= -0.112506196896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1506845E-03 (-0.3626187E-04)
number of electron 53.9999945 magnetization 1.9065992
augmentation part 2.4008100 magnetization 0.1841961
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
2.0232 0.7982 0.5471 0.3050
free energy = -0.112510176098E+03 energy without entropy= -0.112511426059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6648867E-04 (-0.1896047E-04)
number of electron 53.9999945 magnetization 1.9066670
augmentation part 2.4022690 magnetization 0.2037704
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
1.9823 0.9572 0.7002 0.4643 0.4643
free energy = -0.112510109610E+03 energy without entropy= -0.112508330094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1805860E-03 (-0.5087089E-05)
number of electron 53.9999945 magnetization 1.9064793
augmentation part 2.4029858 magnetization 0.2122122
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
2.0150 1.1266 1.1266 0.6556 0.4424 0.4424
free energy = -0.112510290196E+03 energy without entropy= -0.112507207365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1250930E-03 (-0.9852399E-06)
number of electron 53.9999945 magnetization 1.9063979
augmentation part 2.4027515 magnetization 0.2085969
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0241
2.2904 1.3055 1.3055 0.4355 0.4355 0.7474 0.6490
free energy = -0.112510415289E+03 energy without entropy= -0.112507866580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4758309E-04 (-0.2452559E-06)
number of electron 53.9999945 magnetization 1.9062896
augmentation part 2.4027627 magnetization 0.2090382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0557
2.3829 1.4502 1.4502 0.4361 0.4361 0.9348 0.6409 0.7146
free energy = -0.112510462872E+03 energy without entropy= -0.112507832097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3760543E-04 (-0.1299312E-06)
number of electron 53.9999945 magnetization 1.9062379
augmentation part 2.4027646 magnetization 0.2089162
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
2.3796 1.3865 1.3865 0.9529 0.9529 0.4363 0.4363 0.6335 0.6753
free energy = -0.112510500477E+03 energy without entropy= -0.112507878899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1748366E-04 (-0.4046861E-07)
number of electron 53.9999945 magnetization 1.9061829
augmentation part 2.4027801 magnetization 0.2090027
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
2.4375 1.3759 1.3759 1.2413 1.2413 0.4362 0.4362 0.7836 0.6950 0.6304
free energy = -0.112510517961E+03 energy without entropy= -0.112507874541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1519446E-04 (-0.1873710E-07)
number of electron 53.9999945 magnetization 1.9060855
augmentation part 2.4027775 magnetization 0.2089121
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
2.4752 1.5395 1.5395 1.3051 1.3051 0.4362 0.4362 0.8579 0.8579 0.6708
0.6205
free energy = -0.112510533155E+03 energy without entropy= -0.112507888916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2159723E-04 (-0.2094151E-07)
number of electron 53.9999945 magnetization 1.9059815
augmentation part 2.4027729 magnetization 0.2087220
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
2.5400 1.6381 1.6381 1.3073 1.3073 0.4362 0.4362 0.9113 0.9113 0.7820
0.6214 0.6621
free energy = -0.112510554752E+03 energy without entropy= -0.112507923331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1908285E-04 (-0.1940172E-07)
number of electron 53.9999945 magnetization 1.9059159
augmentation part 2.4027773 magnetization 0.2086602
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.5893 1.8996 1.6054 1.6054 1.1028 1.1028 0.9348 0.9348 0.4362 0.4362
0.7335 0.6548 0.6245
free energy = -0.112510573835E+03 energy without entropy= -0.112507941427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9618524E-05 (-0.1072171E-07)
number of electron 53.9999945 magnetization 1.9059159
augmentation part 2.4027773 magnetization 0.2086602
free energy = -0.112510583454E+03 energy without entropy= -0.112507944542E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6881 2 -59.0782 3 -59.3741 4 -59.6289 5 -58.9650
6 -59.5868 7 -42.4081 8 -42.5217 9 -42.3958 10 -41.8164
11 -41.9179 12 -41.9004 13 -42.4488 14 -42.4429 15 -42.4488
16 -41.8331 17 -41.8750 18 -41.8590 19 -80.4132 20 -79.7321
21 -80.3500
E-fermi : -5.6395 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 -25.3672 1.00000
2 -24.8457 1.00000
3 -23.1827 1.00000
4 -19.2822 1.00000
5 -17.1953 1.00000
6 -16.9618 1.00000
7 -16.6795 1.00000
8 -14.5303 1.00000
9 -12.8177 1.00000
10 -11.8872 1.00000
11 -11.5774 1.00000
12 -10.9587 1.00000
13 -10.8930 1.00000
14 -10.6226 1.00000
15 -10.5164 1.00000
16 -10.5129 1.00000
17 -10.4986 1.00000
18 -10.2691 1.00000
19 -9.2775 1.00000
20 -8.4275 1.00000
21 -7.9826 1.00000
22 -7.6261 1.00000
23 -7.3458 1.00000
24 -6.9326 1.00000
25 -6.7908 1.00000
26 -6.6306 1.00000
27 -6.4142 1.00000
28 -5.7755 0.95265
29 -1.8642 -0.00000
30 -0.6056 -0.00000
31 -0.4892 -0.00000
32 -0.1906 0.00000
33 -0.1065 0.00000
34 0.0965 0.00000
35 0.1239 0.00000
36 0.1952 0.00000
37 0.2541 0.00000
38 0.2603 0.00000
39 0.2684 0.00000
40 0.3215 0.00000
41 0.3572 0.00000
42 0.4074 0.00000
43 0.4564 0.00000
44 0.4821 0.00000
45 0.5161 0.00000
46 0.5355 0.00000
47 0.5484 0.00000
48 0.5940 0.00000
49 0.6124 0.00000
50 0.6446 0.00000
51 0.6987 0.00000
52 0.7192 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3390 1.00000
2 -24.8320 1.00000
3 -22.2024 1.00000
4 -19.1142 1.00000
5 -16.9461 1.00000
6 -16.6747 1.00000
7 -16.2581 1.00000
8 -14.3995 1.00000
9 -12.7714 1.00000
10 -11.8436 1.00000
11 -11.5111 1.00000
12 -10.9343 1.00000
13 -10.8743 1.00000
14 -10.6069 1.00000
15 -10.4914 1.00000
16 -10.2811 1.00000
17 -10.2775 1.00000
18 -10.1749 1.00000
19 -8.9026 1.00000
20 -8.0361 1.00000
21 -7.7053 1.00000
22 -7.3204 1.00000
23 -7.1757 1.00000
24 -6.7015 1.00000
25 -6.6178 1.00000
26 -6.2572 1.00006
27 -5.5035 0.04729
28 -3.1661 -0.00000
29 -1.6017 -0.00000
30 -0.5084 -0.00000
31 -0.3292 -0.00000
32 -0.1561 0.00000
33 -0.0713 0.00000
34 0.1405 0.00000
35 0.1794 0.00000
36 0.2503 0.00000
37 0.2991 0.00000
38 0.3340 0.00000
39 0.3628 0.00000
40 0.3816 0.00000
41 0.4225 0.00000
42 0.5065 0.00000
43 0.5170 0.00000
44 0.5491 0.00000
45 0.5844 0.00000
46 0.6077 0.00000
47 0.6186 0.00000
48 0.6605 0.00000
49 0.6737 0.00000
50 0.6891 0.00000
51 0.7714 0.00000
52 0.7752 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.632 27.398 0.001 -0.001 -0.013 0.001 -0.001 -0.025
27.398 38.240 0.001 -0.001 -0.019 0.001 -0.001 -0.035
0.001 0.001 4.355 0.001 0.000 8.124 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.125 0.002
-0.013 -0.019 0.000 0.001 4.355 0.000 0.002 8.124
0.001 0.001 8.124 0.001 0.000 15.165 0.002 0.000
-0.001 -0.001 0.001 8.125 0.002 0.002 15.168 0.005
-0.025 -0.035 0.000 0.002 8.124 0.000 0.005 15.165
pseudopotential strength for first ion, spin component: 2
19.635 27.402 -0.000 0.001 -0.012 -0.000 0.002 -0.023
27.402 38.246 -0.000 0.001 -0.017 -0.000 0.002 -0.032
-0.000 -0.000 4.356 0.001 0.000 8.126 0.002 0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 0.000 0.002 4.357 0.000 0.003 8.128
-0.000 -0.000 8.126 0.002 0.000 15.170 0.004 0.000
0.002 0.002 0.002 8.126 0.003 0.004 15.169 0.006
-0.023 -0.032 0.000 0.003 8.128 0.000 0.006 15.173
total augmentation occupancy for first ion, spin component: 1
11.917 -6.191 -0.403 0.772 -0.021 0.179 -0.351 0.004
-6.191 3.412 0.276 -0.541 0.107 -0.117 0.235 -0.028
-0.403 0.276 5.492 0.590 -0.172 -1.756 -0.278 0.073
0.772 -0.541 0.590 4.722 0.546 -0.277 -1.426 -0.246
-0.021 0.107 -0.172 0.546 6.349 0.073 -0.246 -2.075
0.179 -0.117 -1.756 -0.277 0.073 0.587 0.116 -0.032
-0.351 0.235 -0.278 -1.426 -0.246 0.116 0.452 0.106
0.004 -0.028 0.073 -0.246 -2.075 -0.032 0.106 0.708
total augmentation occupancy for first ion, spin component: 2
0.031 -0.023 0.009 -0.018 0.028 -0.003 0.006 -0.015
-0.023 0.014 -0.002 0.001 -0.032 0.001 -0.002 0.012
0.009 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 0.000
-0.018 0.001 -0.012 0.026 0.007 0.004 -0.011 -0.002
0.028 -0.032 -0.002 0.007 0.009 0.000 -0.002 -0.015
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 0.000 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 979.99591 1842.82466 837.90284 99.71210 -194.74458 -168.96125
Hartree 1626.36916 2373.75934 1578.65245 94.58868 -164.12315 -146.72393
E(xc) -214.84659 -214.11765 -214.42076 -0.12054 0.12398 -0.06177
Local -3177.93371 -4777.78573 -2982.54067 -196.34802 352.69782 316.19787
n-local -86.07913 -89.67489 -91.50225 0.01626 -3.79016 0.64379
augment 14.23126 14.42100 14.58982 -0.13263 1.26146 0.03419
Kinetic 854.13070 846.29344 853.11539 2.40740 8.51767 -1.13709
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1882612 -3.3356801 -3.2590308 0.1232421 -0.0569662 -0.0082078
in kB -0.4256800 -0.4453626 -0.4351288 0.0164546 -0.0076058 -0.0010959
external PRESSURE = -0.4353904 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.418E+02 0.175E+01 0.128E+02 0.465E+02 -.224E+01 -.122E+02 -.464E+01 0.533E+00 -.556E+00 0.908E-04 -.219E-03 -.142E-03
-.629E+02 0.382E+02 0.122E+03 0.605E+02 -.403E+02 -.121E+03 0.235E+01 0.211E+01 -.144E+01 0.339E-03 -.220E-03 0.888E-04
-.101E+03 -.160E+03 0.781E+02 0.101E+03 0.161E+03 -.779E+02 -.608E+00 -.843E+00 -.213E+00 0.370E-03 -.298E-03 0.873E-04
0.743E+02 0.200E+03 -.687E+02 -.759E+02 -.206E+03 0.721E+02 0.159E+01 0.574E+01 -.337E+01 -.118E-03 -.414E-03 0.316E-04
0.164E+02 0.595E+00 0.122E+01 -.164E+02 -.605E+00 -.123E+01 0.251E-01 0.169E-01 -.146E-01 -.250E-03 -.309E-03 0.504E-04
0.191E+03 -.118E+03 0.219E+02 -.197E+03 0.120E+03 -.242E+02 0.575E+01 -.215E+01 0.220E+01 0.677E-04 -.329E-03 0.122E-03
-.271E+02 0.382E+02 0.680E+02 0.282E+02 -.418E+02 -.722E+02 -.116E+01 0.364E+01 0.418E+01 0.934E-04 -.688E-04 0.442E-04
-.363E+02 -.395E+02 0.578E+02 0.386E+02 0.417E+02 -.624E+02 -.233E+01 -.223E+01 0.467E+01 0.102E-03 -.698E-04 0.434E-04
-.155E+02 -.645E+02 -.304E+02 0.148E+02 0.680E+02 0.349E+02 0.671E+00 -.351E+01 -.453E+01 0.915E-04 -.877E-04 -.354E-04
-.387E+02 0.720E+02 -.106E+02 0.430E+02 -.756E+02 0.109E+02 -.428E+01 0.365E+01 -.325E+00 0.624E-05 -.970E-04 -.222E-04
0.318E+02 0.178E+02 -.711E+02 -.334E+02 -.165E+02 0.762E+02 0.159E+01 -.127E+01 -.519E+01 -.593E-04 -.830E-04 0.112E-04
0.596E+02 0.543E+02 0.234E+02 -.639E+02 -.568E+02 -.260E+02 0.435E+01 0.252E+01 0.261E+01 -.404E-04 -.980E-04 0.808E-05
-.344E+02 0.306E+02 -.169E+01 0.390E+02 -.342E+02 0.194E+01 -.461E+01 0.353E+01 -.242E+00 -.639E-04 -.716E-04 0.127E-04
0.244E+02 -.105E+02 0.444E+02 -.269E+02 0.117E+02 -.496E+02 0.245E+01 -.123E+01 0.512E+01 -.579E-04 -.733E-04 0.126E-04
0.219E+02 -.201E+02 -.418E+02 -.241E+02 0.224E+02 0.467E+02 0.214E+01 -.234E+01 -.488E+01 -.553E-04 -.736E-04 0.691E-05
0.764E+02 0.247E+02 0.267E+00 -.803E+02 -.287E+02 -.341E+00 0.389E+01 0.402E+01 0.719E-01 -.310E-04 -.103E-03 0.426E-04
0.441E+02 -.638E+02 -.368E+02 -.459E+02 0.681E+02 0.400E+02 0.188E+01 -.426E+01 -.321E+01 -.313E-04 -.526E-04 0.430E-04
0.240E+02 -.433E+02 0.628E+02 -.234E+02 0.452E+02 -.679E+02 -.612E+00 -.190E+01 0.514E+01 0.123E-04 -.685E-04 0.372E-04
0.853E+02 0.109E+03 0.172E+03 -.943E+02 -.104E+03 -.204E+03 0.896E+01 -.570E+01 0.315E+02 -.128E-04 -.579E-03 0.183E-05
-.267E+03 0.781E+02 -.182E+03 0.296E+03 -.850E+02 0.199E+03 -.295E+02 0.698E+01 -.167E+02 0.437E-03 -.266E-03 -.811E-03
0.259E+01 -.142E+03 -.207E+03 0.130E+02 0.153E+03 0.237E+03 -.156E+02 -.112E+02 -.297E+02 0.358E-05 -.582E-03 0.164E-04
-----------------------------------------------------------------------------------------------
0.277E+02 0.388E+01 0.148E+02 0.355E-13 -.853E-13 0.568E-13 -.277E+02 -.388E+01 -.148E+02 0.895E-03 -.416E-02 -.351E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09412 10.12292 10.66961 0.037371 0.040796 0.030867
6.99170 10.80376 9.16787 0.009558 0.008733 0.014826
7.38131 12.08993 9.10994 0.028617 -0.025279 -0.000476
4.77972 7.73142 10.92755 -0.040168 0.009685 -0.014964
24.48782 9.99787 9.65998 0.002348 0.007165 -0.025298
3.94006 11.75659 10.84094 -0.036976 0.041610 -0.052551
7.21820 10.10767 8.35240 0.015806 0.031178 -0.024211
7.83093 12.52202 8.20869 -0.003822 -0.008278 0.008316
7.25204 12.76293 9.96386 -0.011123 -0.001964 -0.045329
5.61742 7.01890 10.98907 0.025739 0.018152 -0.011902
4.46942 7.99730 11.95248 -0.001308 0.024432 -0.014511
3.93411 7.24448 10.42067 0.004307 -0.012959 0.002819
25.35043 9.33768 9.70544 0.008563 -0.010554 0.000520
24.02881 10.22729 8.70108 -0.002742 -0.002453 -0.002478
24.08904 10.43493 10.57174 -0.010233 0.006298 0.018946
3.17718 10.96113 10.82898 0.007962 -0.018893 -0.003100
3.57673 12.58549 11.46588 0.034220 -0.017968 0.027963
4.07250 12.13195 9.80903 -0.003411 -0.022776 0.048539
5.14179 8.88102 10.15884 -0.048227 -0.071955 0.019048
7.42106 9.75155 11.52522 -0.039971 0.038259 0.012458
5.17342 11.29229 11.39170 0.023490 -0.033232 0.010517
-----------------------------------------------------------------------------------
total drift: 0.003791 -0.002743 0.026661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5105834538 eV
energy without entropy= -112.5079445416 energy(sigma->0) = -112.50970382
d Force = 0.6400034E-03[ 0.189E-03, 0.109E-02] d Energy = 0.7273957E-03-0.874E-04
d Force = 0.6577816E+00[ 0.684E+00, 0.632E+00] d Ewald = 0.6577775E+00 0.414E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1924737E-03 (-0.2208017E-01)
number of electron 53.9999948 magnetization 1.9043456
augmentation part 2.4041213 magnetization 0.2269735
free energy = -0.112510766309E+03 energy without entropy= -0.112505238568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.9282142E-03 (-0.5250075E-03)
number of electron 53.9999947 magnetization 1.9050290
augmentation part 2.4008132 magnetization 0.1843601
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3641
0.3641
free energy = -0.112509838095E+03 energy without entropy= -0.112510856335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9176685E-03 (-0.6275630E-04)
number of electron 53.9999947 magnetization 1.9053146
augmentation part 2.4023320 magnetization 0.2021984
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
0.8275 0.4858
free energy = -0.112510755763E+03 energy without entropy= -0.112509056081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2831252E-03 (-0.3323240E-04)
number of electron 53.9999948 magnetization 1.9046339
augmentation part 2.4044573 magnetization 0.2284135
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
0.9431 0.5402 0.5402
free energy = -0.112511038888E+03 energy without entropy= -0.112505351237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9934584E-04 (-0.2173050E-04)
number of electron 53.9999947 magnetization 1.9047694
augmentation part 2.4022707 magnetization 0.1984379
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
1.9207 0.7506 0.4237 0.4237
free energy = -0.112510939543E+03 energy without entropy= -0.112509734923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1250992E-03 (-0.6444746E-05)
number of electron 53.9999947 magnetization 1.9046826
augmentation part 2.4029341 magnetization 0.2086423
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
1.9641 0.9666 0.4207 0.4207 0.6817
free energy = -0.112511064642E+03 energy without entropy= -0.112508294785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4617567E-04 (-0.9091564E-06)
number of electron 53.9999947 magnetization 1.9045877
augmentation part 2.4029929 magnetization 0.2088890
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
1.9818 1.0946 1.0946 0.4211 0.4211 0.6504
free energy = -0.112511110817E+03 energy without entropy= -0.112508288809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2946542E-04 (-0.2979006E-06)
number of electron 53.9999947 magnetization 1.9045080
augmentation part 2.4030135 magnetization 0.2090298
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0100
2.2196 1.2788 1.2788 0.4209 0.4209 0.7968 0.6542
free energy = -0.112511140283E+03 energy without entropy= -0.112508286466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1613481E-04 (-0.8745501E-07)
number of electron 53.9999947 magnetization 1.9044253
augmentation part 2.4030160 magnetization 0.2090290
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0383
2.3177 1.4109 1.4109 0.4209 0.4209 0.9433 0.7431 0.6390
free energy = -0.112511156418E+03 energy without entropy= -0.112508291558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1224370E-04 (-0.5031099E-07)
number of electron 53.9999947 magnetization 1.9043861
augmentation part 2.4030079 magnetization 0.2088526
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0379
2.3619 1.4557 1.4557 0.4209 0.4209 0.9566 0.9566 0.6562 0.6562
free energy = -0.112511168661E+03 energy without entropy= -0.112508324881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4992160E-05 (-0.1498030E-07)
number of electron 53.9999947 magnetization 1.9043861
augmentation part 2.4030079 magnetization 0.2088526
free energy = -0.112511173653E+03 energy without entropy= -0.112508329767E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6826 2 -59.0725 3 -59.3695 4 -59.6196 5 -58.9725
6 -59.5875 7 -42.4012 8 -42.5200 9 -42.3917 10 -41.8005
11 -41.9084 12 -41.8969 13 -42.4564 14 -42.4556 15 -42.4517
16 -41.8322 17 -41.8780 18 -41.8771 19 -80.4006 20 -79.7330
21 -80.3486
E-fermi : -5.6464 XC(G=0): -0.2687 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3575 1.00000
2 -24.8365 1.00000
3 -23.1866 1.00000
4 -19.2843 1.00000
5 -17.2032 1.00000
6 -16.9545 1.00000
7 -16.6807 1.00000
8 -14.5262 1.00000
9 -12.8118 1.00000
10 -11.8831 1.00000
11 -11.5734 1.00000
12 -10.9554 1.00000
13 -10.8872 1.00000
14 -10.6239 1.00000
15 -10.5237 1.00000
16 -10.5204 1.00000
17 -10.4922 1.00000
18 -10.2646 1.00000
19 -9.2727 1.00000
20 -8.4289 1.00000
21 -7.9854 1.00000
22 -7.6207 1.00000
23 -7.3398 1.00000
24 -6.9331 1.00000
25 -6.7889 1.00000
26 -6.6340 1.00000
27 -6.4079 1.00000
28 -5.7819 0.95184
29 -1.8579 -0.00000
30 -0.6078 -0.00000
31 -0.4885 -0.00000
32 -0.1860 0.00000
33 -0.1113 0.00000
34 0.0944 0.00000
35 0.1229 0.00000
36 0.1942 0.00000
37 0.2527 0.00000
38 0.2621 0.00000
39 0.2714 0.00000
40 0.3228 0.00000
41 0.3572 0.00000
42 0.4093 0.00000
43 0.4559 0.00000
44 0.4816 0.00000
45 0.5179 0.00000
46 0.5325 0.00000
47 0.5425 0.00000
48 0.5958 0.00000
49 0.6114 0.00000
50 0.6407 0.00000
51 0.7000 0.00000
52 0.7126 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3288 1.00000
2 -24.8225 1.00000
3 -22.2060 1.00000
4 -19.1174 1.00000
5 -16.9386 1.00000
6 -16.6760 1.00000
7 -16.2665 1.00000
8 -14.3962 1.00000
9 -12.7653 1.00000
10 -11.8393 1.00000
11 -11.5078 1.00000
12 -10.9308 1.00000
13 -10.8683 1.00000
14 -10.6077 1.00000
15 -10.4851 1.00000
16 -10.2885 1.00000
17 -10.2851 1.00000
18 -10.1709 1.00000
19 -8.8984 1.00000
20 -8.0353 1.00000
21 -7.7044 1.00000
22 -7.3193 1.00000
23 -7.1685 1.00000
24 -6.6967 1.00000
25 -6.6168 1.00000
26 -6.2536 1.00008
27 -5.5108 0.04808
28 -3.1736 -0.00000
29 -1.5974 -0.00000
30 -0.5071 -0.00000
31 -0.3329 -0.00000
32 -0.1488 0.00000
33 -0.0737 0.00000
34 0.1463 0.00000
35 0.1815 0.00000
36 0.2545 0.00000
37 0.3055 0.00000
38 0.3345 0.00000
39 0.3673 0.00000
40 0.3850 0.00000
41 0.4257 0.00000
42 0.5145 0.00000
43 0.5250 0.00000
44 0.5512 0.00000
45 0.5922 0.00000
46 0.6057 0.00000
47 0.6230 0.00000
48 0.6649 0.00000
49 0.6790 0.00000
50 0.7018 0.00000
51 0.7732 0.00000
52 0.7771 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.632 27.397 0.001 -0.001 -0.013 0.001 -0.001 -0.025
27.397 38.239 0.001 -0.001 -0.018 0.002 -0.002 -0.034
0.001 0.001 4.355 0.001 0.000 8.124 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.125 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
0.001 0.002 8.124 0.001 0.000 15.165 0.002 0.000
-0.001 -0.002 0.001 8.125 0.002 0.002 15.167 0.005
-0.025 -0.034 0.000 0.002 8.124 0.000 0.005 15.165
pseudopotential strength for first ion, spin component: 2
19.635 27.401 0.000 0.001 -0.012 0.000 0.002 -0.023
27.401 38.245 0.000 0.001 -0.017 0.000 0.002 -0.031
0.000 0.000 4.356 0.001 -0.000 8.126 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.128
0.000 0.000 8.126 0.002 -0.000 15.169 0.004 -0.000
0.002 0.002 0.002 8.126 0.003 0.004 15.169 0.006
-0.023 -0.031 -0.000 0.003 8.128 -0.000 0.006 15.173
total augmentation occupancy for first ion, spin component: 1
11.923 -6.194 -0.383 0.796 -0.010 0.171 -0.361 -0.001
-6.194 3.413 0.265 -0.555 0.101 -0.113 0.241 -0.025
-0.383 0.265 5.490 0.581 -0.194 -1.755 -0.274 0.081
0.796 -0.555 0.581 4.736 0.544 -0.274 -1.432 -0.245
-0.010 0.101 -0.194 0.544 6.345 0.081 -0.246 -2.074
0.171 -0.113 -1.755 -0.274 0.081 0.586 0.115 -0.035
-0.361 0.241 -0.274 -1.432 -0.246 0.115 0.454 0.106
-0.001 -0.025 0.081 -0.245 -2.074 -0.035 0.106 0.708
total augmentation occupancy for first ion, spin component: 2
0.030 -0.023 0.009 -0.018 0.028 -0.003 0.006 -0.015
-0.023 0.014 -0.002 0.001 -0.032 0.001 -0.002 0.012
0.009 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 0.000
-0.018 0.001 -0.012 0.025 0.007 0.004 -0.011 -0.002
0.028 -0.032 -0.002 0.007 0.009 0.000 -0.002 -0.015
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.006 -0.002 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 0.000 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 979.30346 1842.51988 838.64095 99.52986 -194.97841 -169.40052
Hartree 1625.90126 2373.50884 1579.21943 94.61637 -164.01332 -146.78618
E(xc) -214.85627 -214.12434 -214.43058 -0.11910 0.12438 -0.06284
Local -3176.74940 -4777.18025 -2983.89860 -196.13096 352.77035 316.59802
n-local -86.07631 -89.70686 -91.50796 -0.01453 -3.80321 0.62988
augment 14.22413 14.41928 14.59734 -0.13785 1.26279 0.04239
Kinetic 854.11610 846.32470 853.25944 2.35532 8.54881 -1.04222
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1928818 -3.2946221 -3.1758308 0.0991146 -0.0886148 -0.0214758
in kB -0.4262969 -0.4398807 -0.4240203 0.0132333 -0.0118314 -0.0028673
external PRESSURE = -0.4300660 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.419E+02 0.180E+01 0.133E+02 0.466E+02 -.227E+01 -.127E+02 -.469E+01 0.448E+00 -.646E+00 0.407E-03 0.750E-03 -.156E-04
-.628E+02 0.384E+02 0.122E+03 0.605E+02 -.405E+02 -.120E+03 0.236E+01 0.210E+01 -.145E+01 0.599E-03 0.280E-03 0.142E-03
-.101E+03 -.160E+03 0.782E+02 0.101E+03 0.161E+03 -.780E+02 -.608E+00 -.816E+00 -.203E+00 0.365E-03 0.161E-04 -.132E-04
0.744E+02 0.200E+03 -.687E+02 -.761E+02 -.206E+03 0.721E+02 0.161E+01 0.572E+01 -.336E+01 0.183E-03 0.916E-03 -.339E-03
0.162E+02 0.372E+00 0.121E+01 -.162E+02 -.369E+00 -.120E+01 0.131E-01 0.195E-02 0.323E-02 -.250E-03 -.320E-03 -.209E-04
0.191E+03 -.118E+03 0.216E+02 -.196E+03 0.120E+03 -.238E+02 0.576E+01 -.216E+01 0.222E+01 -.300E-03 0.524E-03 0.104E-03
-.271E+02 0.382E+02 0.679E+02 0.283E+02 -.418E+02 -.721E+02 -.117E+01 0.364E+01 0.417E+01 0.186E-03 0.108E-03 0.393E-04
-.363E+02 -.394E+02 0.578E+02 0.387E+02 0.416E+02 -.625E+02 -.234E+01 -.223E+01 0.467E+01 0.842E-04 -.496E-05 0.941E-05
-.154E+02 -.645E+02 -.302E+02 0.147E+02 0.681E+02 0.347E+02 0.680E+00 -.352E+01 -.452E+01 0.366E-04 0.248E-05 0.501E-05
-.387E+02 0.720E+02 -.107E+02 0.430E+02 -.756E+02 0.110E+02 -.427E+01 0.364E+01 -.332E+00 0.134E-03 0.116E-03 -.660E-04
0.319E+02 0.178E+02 -.710E+02 -.335E+02 -.165E+02 0.762E+02 0.159E+01 -.127E+01 -.519E+01 -.180E-04 0.213E-03 -.125E-04
0.595E+02 0.544E+02 0.235E+02 -.639E+02 -.569E+02 -.261E+02 0.435E+01 0.252E+01 0.262E+01 -.557E-04 0.126E-03 -.634E-04
-.344E+02 0.307E+02 -.172E+01 0.390E+02 -.343E+02 0.197E+01 -.461E+01 0.354E+01 -.247E+00 0.314E-04 -.143E-03 0.900E-05
0.245E+02 -.104E+02 0.445E+02 -.270E+02 0.117E+02 -.496E+02 0.246E+01 -.122E+01 0.513E+01 -.112E-03 -.516E-04 -.102E-03
0.220E+02 -.200E+02 -.418E+02 -.241E+02 0.223E+02 0.467E+02 0.214E+01 -.233E+01 -.488E+01 -.107E-03 -.233E-04 0.112E-03
0.763E+02 0.248E+02 0.181E+00 -.802E+02 -.288E+02 -.252E+00 0.388E+01 0.403E+01 0.649E-01 -.677E-04 0.213E-03 0.327E-04
0.441E+02 -.637E+02 -.369E+02 -.460E+02 0.679E+02 0.402E+02 0.188E+01 -.425E+01 -.322E+01 -.802E-04 0.588E-04 -.792E-05
0.241E+02 -.434E+02 0.628E+02 -.235E+02 0.453E+02 -.679E+02 -.606E+00 -.192E+01 0.517E+01 -.524E-04 0.115E-03 0.308E-04
0.850E+02 0.109E+03 0.172E+03 -.939E+02 -.103E+03 -.204E+03 0.888E+01 -.577E+01 0.315E+02 0.525E-03 0.124E-02 0.109E-03
-.266E+03 0.782E+02 -.182E+03 0.296E+03 -.852E+02 0.199E+03 -.295E+02 0.706E+01 -.168E+02 0.678E-03 0.103E-02 -.545E-03
0.269E+01 -.143E+03 -.207E+03 0.128E+02 0.154E+03 0.236E+03 -.156E+02 -.112E+02 -.296E+02 0.195E-03 0.772E-03 -.291E-03
-----------------------------------------------------------------------------------------------
0.277E+02 0.401E+01 0.149E+02 0.711E-13 0.284E-13 -.284E-13 -.277E+02 -.402E+01 -.149E+02 0.238E-02 0.594E-02 -.882E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09546 10.12472 10.66992 -0.011254 -0.019485 0.002080
6.99258 10.80404 9.16795 0.010284 -0.037282 -0.000873
7.38231 12.08913 9.10763 0.033498 0.024735 0.008143
4.77930 7.73189 10.92675 -0.007165 -0.004650 0.001526
24.48872 9.99909 9.65901 -0.000469 0.004708 0.007317
3.93899 11.75686 10.84186 -0.023132 -0.000117 0.010738
7.22036 10.10714 8.35324 0.011760 0.030676 -0.018119
7.83281 12.52037 8.20661 -0.001789 -0.011159 0.001213
7.25148 12.76437 9.95954 -0.009768 -0.002276 -0.042059
5.61810 7.01962 10.98993 0.006660 0.027723 -0.011058
4.46738 7.99769 11.95124 -0.003354 0.021801 -0.013845
3.93544 7.24454 10.41842 -0.008444 -0.021708 -0.002549
25.34992 9.33738 9.70511 0.014464 -0.012724 -0.001399
24.02860 10.22676 8.70104 -0.011240 0.003864 -0.024647
24.08859 10.43447 10.57140 -0.005373 0.003678 0.008175
3.17769 10.95935 10.83100 0.017430 -0.008899 -0.007254
3.57537 12.58348 11.46949 0.035207 -0.014995 0.026692
4.06929 12.13332 9.81191 0.003567 -0.008165 0.004594
5.14217 8.88085 10.15898 -0.018391 -0.012545 0.015662
7.41824 9.75080 11.52908 -0.006074 0.034299 0.028641
5.17501 11.29326 11.39087 -0.026419 0.002519 0.007022
-----------------------------------------------------------------------------------
total drift: 0.005971 -0.001351 0.032625
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5111736535 eV
energy without entropy= -112.5083297667 energy(sigma->0) = -112.51022569
d Force = 0.5994571E-03[ 0.336E-03, 0.863E-03] d Energy = 0.5901997E-03 0.926E-05
d Force = 0.2590858E+00[ 0.263E+00, 0.255E+00] d Ewald = 0.2590842E+00 0.161E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000590 1 .order -0.000599 -0.000863 -0.000336
(g-gl).g = 0.149E-02 g.g = 0.192E-02 gl.gl = 0.184E-02
g(Force) = 0.192E-02 g(Stress)= 0.000E+00 ortho = 0.247E-03
gamma = 0.80931
trial = 0.40712
opt step = 0.66707 (harmonic = 0.66707) maximal distance =0.00632605
next E = -112.511290 (d E = -0.00071)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5739212E-04 (-0.9003188E-02)
number of electron 53.9999948 magnetization 1.9033771
augmentation part 2.4038594 magnetization 0.2203195
free energy = -0.112511111269E+03 energy without entropy= -0.112506444342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4281406E-03 (-0.2136074E-03)
number of electron 53.9999948 magnetization 1.9038075
augmentation part 2.4017463 magnetization 0.1931739
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3631
0.3631
free energy = -0.112510683129E+03 energy without entropy= -0.112510168877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4132543E-03 (-0.2533040E-04)
number of electron 53.9999948 magnetization 1.9039477
augmentation part 2.4027401 magnetization 0.2049475
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
0.8300 0.4750
free energy = -0.112511096383E+03 energy without entropy= -0.112508806613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1174139E-03 (-0.1279478E-04)
number of electron 53.9999948 magnetization 1.9035002
augmentation part 2.4040380 magnetization 0.2207334
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
0.9530 0.5507 0.5507
free energy = -0.112511213797E+03 energy without entropy= -0.112506508314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.4184598E-04 (-0.8865299E-05)
number of electron 53.9999948 magnetization 1.9035759
augmentation part 2.4026417 magnetization 0.2016233
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
1.9217 0.7519 0.4246 0.4246
free energy = -0.112511171951E+03 energy without entropy= -0.112509332014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5295782E-04 (-0.2816746E-05)
number of electron 53.9999948 magnetization 1.9035057
augmentation part 2.4031186 magnetization 0.2088686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
1.9520 0.9725 0.4215 0.4215 0.6825
free energy = -0.112511224909E+03 energy without entropy= -0.112508278163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2465790E-04 (-0.4124367E-06)
number of electron 53.9999948 magnetization 1.9034295
augmentation part 2.4031484 magnetization 0.2088774
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
1.9608 1.1008 1.1008 0.4217 0.4217 0.6506
free energy = -0.112511249567E+03 energy without entropy= -0.112508289753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1699071E-04 (-0.1278201E-06)
number of electron 53.9999948 magnetization 1.9033587
augmentation part 2.4031595 magnetization 0.2089111
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0124
2.2042 1.2895 1.2895 0.4215 0.4215 0.8066 0.6538
free energy = -0.112511266557E+03 energy without entropy= -0.112508292094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1091857E-04 (-0.4024156E-07)
number of electron 53.9999948 magnetization 1.9032891
augmentation part 2.4031616 magnetization 0.2089084
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
2.3088 1.4380 1.4380 0.4215 0.4215 0.9514 0.7438 0.6395
free energy = -0.112511277476E+03 energy without entropy= -0.112508293816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8313651E-05 (-0.2475683E-07)
number of electron 53.9999948 magnetization 1.9032891
augmentation part 2.4031616 magnetization 0.2089084
free energy = -0.112511285790E+03 energy without entropy= -0.112508317400E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6792 2 -59.0688 3 -59.3666 4 -59.6135 5 -58.9771
6 -59.5881 7 -42.3968 8 -42.5189 9 -42.3890 10 -41.7899
11 -41.9020 12 -41.8942 13 -42.4611 14 -42.4636 15 -42.4534
16 -41.8317 17 -41.8801 18 -41.8889 19 -80.3925 20 -79.7334
21 -80.3477
E-fermi : -5.6507 XC(G=0): -0.2695 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3514 1.00000
2 -24.8306 1.00000
3 -23.1890 1.00000
4 -19.2856 1.00000
5 -17.2081 1.00000
6 -16.9500 1.00000
7 -16.6812 1.00000
8 -14.5235 1.00000
9 -12.8080 1.00000
10 -11.8804 1.00000
11 -11.5708 1.00000
12 -10.9532 1.00000
13 -10.8834 1.00000
14 -10.6247 1.00000
15 -10.5301 1.00000
16 -10.5231 1.00000
17 -10.4881 1.00000
18 -10.2616 1.00000
19 -9.2695 1.00000
20 -8.4297 1.00000
21 -7.9872 1.00000
22 -7.6173 1.00000
23 -7.3360 1.00000
24 -6.9335 1.00000
25 -6.7876 1.00000
26 -6.6362 1.00000
27 -6.4038 1.00000
28 -5.7860 0.95134
29 -1.8539 -0.00000
30 -0.6083 -0.00000
31 -0.4877 -0.00000
32 -0.1840 0.00000
33 -0.1116 0.00000
34 0.0941 0.00000
35 0.1234 0.00000
36 0.1949 0.00000
37 0.2516 0.00000
38 0.2630 0.00000
39 0.2717 0.00000
40 0.3228 0.00000
41 0.3588 0.00000
42 0.4098 0.00000
43 0.4559 0.00000
44 0.4821 0.00000
45 0.5190 0.00000
46 0.5323 0.00000
47 0.5427 0.00000
48 0.5951 0.00000
49 0.6117 0.00000
50 0.6415 0.00000
51 0.6996 0.00000
52 0.7112 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3222 1.00000
2 -24.8164 1.00000
3 -22.2081 1.00000
4 -19.1195 1.00000
5 -16.9339 1.00000
6 -16.6766 1.00000
7 -16.2717 1.00000
8 -14.3941 1.00000
9 -12.7614 1.00000
10 -11.8365 1.00000
11 -11.5056 1.00000
12 -10.9286 1.00000
13 -10.8643 1.00000
14 -10.6082 1.00000
15 -10.4809 1.00000
16 -10.2949 1.00000
17 -10.2880 1.00000
18 -10.1683 1.00000
19 -8.8956 1.00000
20 -8.0349 1.00000
21 -7.7039 1.00000
22 -7.3186 1.00000
23 -7.1639 1.00000
24 -6.6939 1.00000
25 -6.6159 1.00000
26 -6.2511 1.00009
27 -5.5154 0.04857
28 -3.1782 -0.00000
29 -1.5948 -0.00000
30 -0.5064 -0.00000
31 -0.3341 -0.00000
32 -0.1472 0.00000
33 -0.0749 0.00000
34 0.1457 0.00000
35 0.1799 0.00000
36 0.2548 0.00000
37 0.3057 0.00000
38 0.3334 0.00000
39 0.3667 0.00000
40 0.3843 0.00000
41 0.4252 0.00000
42 0.5117 0.00000
43 0.5246 0.00000
44 0.5502 0.00000
45 0.5917 0.00000
46 0.6029 0.00000
47 0.6206 0.00000
48 0.6620 0.00000
49 0.6780 0.00000
50 0.7011 0.00000
51 0.7709 0.00000
52 0.7766 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.396 0.001 -0.001 -0.013 0.001 -0.001 -0.025
27.396 38.238 0.001 -0.001 -0.018 0.002 -0.002 -0.034
0.001 0.001 4.354 0.001 0.000 8.123 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.125 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
0.001 0.002 8.123 0.001 0.000 15.164 0.002 0.000
-0.001 -0.002 0.001 8.125 0.002 0.002 15.167 0.004
-0.025 -0.034 0.000 0.002 8.124 0.000 0.004 15.165
pseudopotential strength for first ion, spin component: 2
19.634 27.401 0.000 0.001 -0.012 0.000 0.002 -0.022
27.401 38.244 0.000 0.001 -0.017 0.000 0.002 -0.031
0.000 0.000 4.356 0.001 -0.000 8.126 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.017 -0.000 0.002 4.357 -0.000 0.003 8.128
0.000 0.000 8.126 0.002 -0.000 15.169 0.004 -0.000
0.002 0.002 0.002 8.126 0.003 0.004 15.169 0.006
-0.022 -0.031 -0.000 0.003 8.128 -0.000 0.006 15.172
total augmentation occupancy for first ion, spin component: 1
11.926 -6.196 -0.370 0.811 -0.003 0.167 -0.367 -0.003
-6.196 3.414 0.257 -0.565 0.097 -0.110 0.244 -0.024
-0.370 0.257 5.488 0.575 -0.207 -1.755 -0.272 0.086
0.811 -0.565 0.575 4.745 0.543 -0.271 -1.435 -0.245
-0.003 0.097 -0.207 0.543 6.342 0.086 -0.246 -2.072
0.167 -0.110 -1.755 -0.271 0.086 0.586 0.114 -0.037
-0.367 0.244 -0.272 -1.435 -0.246 0.114 0.456 0.106
-0.003 -0.024 0.086 -0.245 -2.072 -0.037 0.106 0.707
total augmentation occupancy for first ion, spin component: 2
0.030 -0.023 0.009 -0.018 0.028 -0.003 0.005 -0.015
-0.023 0.014 -0.002 0.000 -0.032 0.001 -0.001 0.012
0.009 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 0.000
-0.018 0.000 -0.012 0.025 0.007 0.004 -0.011 -0.002
0.028 -0.032 -0.002 0.007 0.009 0.000 -0.002 -0.015
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 0.000 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 978.85495 1842.32476 839.11450 99.41482 -195.13071 -169.68312
Hartree 1625.59840 2373.34502 1579.58147 94.63379 -163.94383 -146.82853
E(xc) -214.86241 -214.12862 -214.43678 -0.11821 0.12465 -0.06353
Local -3175.98283 -4776.78913 -2984.76866 -195.99286 352.81956 316.85867
n-local -86.07214 -89.72524 -91.51220 -0.03455 -3.81233 0.62061
augment 14.21942 14.41801 14.60233 -0.14128 1.26370 0.04756
Kinetic 854.10497 846.34326 853.35150 2.32132 8.56919 -0.98167
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1954994 -3.2677825 -3.1236883 0.0830247 -0.1097877 -0.0300132
in kB -0.4266464 -0.4362973 -0.4170585 0.0110850 -0.0146583 -0.0040072
external PRESSURE = -0.4266674 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.419E+02 0.183E+01 0.137E+02 0.466E+02 -.228E+01 -.130E+02 -.473E+01 0.393E+00 -.706E+00 0.690E-03 0.611E-03 0.417E-03
-.628E+02 0.385E+02 0.122E+03 0.604E+02 -.407E+02 -.120E+03 0.236E+01 0.209E+01 -.146E+01 0.537E-03 0.693E-04 0.271E-03
-.101E+03 -.160E+03 0.784E+02 0.101E+03 0.161E+03 -.781E+02 -.608E+00 -.798E+00 -.196E+00 0.387E-03 0.164E-03 0.770E-04
0.745E+02 0.200E+03 -.687E+02 -.761E+02 -.206E+03 0.721E+02 0.162E+01 0.572E+01 -.336E+01 0.217E-03 0.782E-03 -.133E-03
0.161E+02 0.230E+00 0.121E+01 -.161E+02 -.219E+00 -.119E+01 0.609E-02 -.728E-02 0.145E-01 -.194E-03 -.251E-03 -.265E-04
0.191E+03 -.117E+03 0.214E+02 -.196E+03 0.119E+03 -.236E+02 0.576E+01 -.217E+01 0.224E+01 -.278E-03 0.550E-03 0.118E-03
-.272E+02 0.383E+02 0.679E+02 0.284E+02 -.419E+02 -.720E+02 -.117E+01 0.364E+01 0.416E+01 0.178E-03 0.497E-04 0.178E-04
-.364E+02 -.394E+02 0.578E+02 0.387E+02 0.416E+02 -.625E+02 -.234E+01 -.223E+01 0.467E+01 0.909E-04 0.368E-04 -.268E-04
-.153E+02 -.646E+02 -.302E+02 0.146E+02 0.681E+02 0.346E+02 0.685E+00 -.353E+01 -.451E+01 0.312E-04 0.432E-04 0.761E-04
-.387E+02 0.719E+02 -.107E+02 0.430E+02 -.755E+02 0.110E+02 -.427E+01 0.363E+01 -.336E+00 0.147E-03 0.116E-03 -.327E-04
0.320E+02 0.178E+02 -.710E+02 -.336E+02 -.165E+02 0.762E+02 0.160E+01 -.127E+01 -.518E+01 0.869E-05 0.207E-03 0.193E-04
0.595E+02 0.544E+02 0.236E+02 -.639E+02 -.570E+02 -.262E+02 0.434E+01 0.253E+01 0.263E+01 -.560E-04 0.110E-03 -.462E-04
-.344E+02 0.308E+02 -.174E+01 0.390E+02 -.343E+02 0.199E+01 -.460E+01 0.355E+01 -.249E+00 0.137E-04 -.104E-03 0.589E-05
0.246E+02 -.104E+02 0.445E+02 -.270E+02 0.116E+02 -.496E+02 0.247E+01 -.122E+01 0.513E+01 -.823E-04 -.444E-04 -.691E-04
0.220E+02 -.200E+02 -.418E+02 -.242E+02 0.223E+02 0.467E+02 0.214E+01 -.232E+01 -.488E+01 -.784E-04 -.245E-04 0.767E-04
0.763E+02 0.248E+02 0.126E+00 -.801E+02 -.289E+02 -.195E+00 0.387E+01 0.403E+01 0.605E-01 -.581E-04 0.219E-03 0.291E-04
0.441E+02 -.636E+02 -.370E+02 -.460E+02 0.679E+02 0.403E+02 0.188E+01 -.424E+01 -.323E+01 -.662E-04 0.636E-04 -.145E-04
0.241E+02 -.435E+02 0.628E+02 -.235E+02 0.454E+02 -.680E+02 -.602E+00 -.193E+01 0.518E+01 -.616E-04 0.119E-03 0.373E-04
0.848E+02 0.109E+03 0.172E+03 -.936E+02 -.103E+03 -.204E+03 0.883E+01 -.581E+01 0.315E+02 0.626E-03 0.124E-02 0.271E-03
-.266E+03 0.783E+02 -.183E+03 0.296E+03 -.853E+02 0.200E+03 -.294E+02 0.711E+01 -.169E+02 0.423E-03 0.670E-03 0.163E-03
0.275E+01 -.143E+03 -.207E+03 0.127E+02 0.154E+03 0.236E+03 -.155E+02 -.113E+02 -.295E+02 0.336E-03 0.673E-03 -.522E-04
-----------------------------------------------------------------------------------------------
0.277E+02 0.410E+01 0.150E+02 0.142E-13 0.568E-13 0.284E-13 -.277E+02 -.410E+01 -.149E+02 0.281E-02 0.530E-02 0.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09632 10.12587 10.67011 -0.045076 -0.059272 -0.018931
6.99314 10.80422 9.16799 0.011071 -0.066840 -0.010091
7.38294 12.08861 9.10616 0.036371 0.057111 0.013841
4.77904 7.73218 10.92625 0.013015 -0.012323 0.010393
24.48930 9.99986 9.65839 -0.001486 0.003381 0.028299
3.93831 11.75704 10.84245 -0.014517 -0.027119 0.051820
7.22174 10.10680 8.35378 0.009285 0.030349 -0.013980
7.83401 12.51931 8.20528 -0.000215 -0.013092 -0.003153
7.25112 12.76529 9.95679 -0.008771 -0.002557 -0.039891
5.61852 7.02008 10.99047 -0.005401 0.033820 -0.010323
4.46608 7.99795 11.95044 -0.004465 0.020059 -0.013343
3.93629 7.24457 10.41697 -0.016344 -0.027314 -0.005761
25.34959 9.33718 9.70490 0.018399 -0.014152 -0.002412
24.02846 10.22642 8.70101 -0.016591 0.007823 -0.038597
24.08831 10.43417 10.57119 -0.002074 0.002014 0.001501
3.17801 10.95822 10.83229 0.023696 -0.002473 -0.009643
3.57450 12.58219 11.47180 0.036117 -0.013234 0.025995
4.06723 12.13420 9.81375 0.008132 0.001220 -0.023261
5.14242 8.88075 10.15907 0.000819 0.025351 0.013680
7.41643 9.75032 11.53155 0.015927 0.031536 0.038690
5.17603 11.29387 11.39033 -0.057894 0.025711 0.005166
-----------------------------------------------------------------------------------
total drift: 0.003863 0.000073 0.031061
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5112857895 eV
energy without entropy= -112.5083174000 energy(sigma->0) = -112.51029633
d Force = 0.1060224E-03[-0.262E-05, 0.215E-03] d Energy = 0.1121361E-03-0.611E-05
d Force = 0.1700476E+00[ 0.172E+00, 0.168E+00] d Ewald = 0.1700471E+00 0.411E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1138187E-03 (-0.1979027E-01)
number of electron 53.9999949 magnetization 1.9023287
augmentation part 2.4039120 magnetization 0.2199557
free energy = -0.112511391295E+03 energy without entropy= -0.112506658240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.5098559E-03 (-0.3948266E-03)
number of electron 53.9999949 magnetization 1.9028095
augmentation part 2.4019231 magnetization 0.1936037
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4244
0.4244
free energy = -0.112510881439E+03 energy without entropy= -0.112510190118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6567457E-03 (-0.3424122E-04)
number of electron 53.9999949 magnetization 1.9028939
augmentation part 2.4030337 magnetization 0.2067416
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
0.8666 0.4766
free energy = -0.112511538184E+03 energy without entropy= -0.112508864606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1119501E-03 (-0.1190793E-04)
number of electron 53.9999949 magnetization 1.9022755
augmentation part 2.4040426 magnetization 0.2203764
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7753
0.9905 0.6677 0.6677
free energy = -0.112511650135E+03 energy without entropy= -0.112506862357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1842170E-04 (-0.1592366E-04)
number of electron 53.9999949 magnetization 1.9025215
augmentation part 2.4021827 magnetization 0.1944051
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
2.0184 0.7408 0.4352 0.4352
free energy = -0.112511631713E+03 energy without entropy= -0.112510785736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2982088E-04 (-0.7257978E-05)
number of electron 53.9999949 magnetization 1.9024724
augmentation part 2.4031800 magnetization 0.2083805
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
2.0240 0.9701 0.6836 0.4334 0.4334
free energy = -0.112511661534E+03 energy without entropy= -0.112508678927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6138664E-04 (-0.8471141E-06)
number of electron 53.9999949 magnetization 1.9023994
augmentation part 2.4032661 magnetization 0.2091319
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9581
2.0468 1.0951 1.0951 0.4320 0.4320 0.6474
free energy = -0.112511722920E+03 energy without entropy= -0.112508616122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2926086E-04 (-0.1802580E-06)
number of electron 53.9999949 magnetization 1.9023442
augmentation part 2.4032404 magnetization 0.2089114
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0270
2.3403 1.3019 1.3019 0.4313 0.4313 0.7420 0.6402
free energy = -0.112511752181E+03 energy without entropy= -0.112508671814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1243746E-04 (-0.4907726E-07)
number of electron 53.9999949 magnetization 1.9022889
augmentation part 2.4032451 magnetization 0.2089782
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
2.4195 1.4166 1.4166 0.4312 0.4312 0.9640 0.6342 0.7244
free energy = -0.112511764619E+03 energy without entropy= -0.112508666025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8748365E-05 (-0.2086283E-07)
number of electron 53.9999949 magnetization 1.9022889
augmentation part 2.4032451 magnetization 0.2089782
free energy = -0.112511773367E+03 energy without entropy= -0.112508698655E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6770 2 -59.0655 3 -59.3644 4 -59.6105 5 -58.9825
6 -59.5854 7 -42.3983 8 -42.5216 9 -42.3957 10 -41.7870
11 -41.8995 12 -41.8906 13 -42.4631 14 -42.4644 15 -42.4578
16 -41.8339 17 -41.8821 18 -41.8897 19 -80.3890 20 -79.7346
21 -80.3438
E-fermi : -5.6546 XC(G=0): -0.2690 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3477 1.00000
2 -24.8272 1.00000
3 -23.1896 1.00000
4 -19.2794 1.00000
5 -17.2107 1.00000
6 -16.9479 1.00000
7 -16.6798 1.00000
8 -14.5267 1.00000
9 -12.8058 1.00000
10 -11.8777 1.00000
11 -11.5689 1.00000
12 -10.9510 1.00000
13 -10.8815 1.00000
14 -10.6239 1.00000
15 -10.5317 1.00000
16 -10.5269 1.00000
17 -10.4878 1.00000
18 -10.2575 1.00000
19 -9.2700 1.00000
20 -8.4316 1.00000
21 -7.9856 1.00000
22 -7.6131 1.00000
23 -7.3336 1.00000
24 -6.9320 1.00000
25 -6.7864 1.00000
26 -6.6357 1.00000
27 -6.4022 1.00000
28 -5.7897 0.95091
29 -1.8582 -0.00000
30 -0.6085 -0.00000
31 -0.4872 -0.00000
32 -0.1842 0.00000
33 -0.1082 0.00000
34 0.0974 0.00000
35 0.1259 0.00000
36 0.1975 0.00000
37 0.2556 0.00000
38 0.2663 0.00000
39 0.2746 0.00000
40 0.3287 0.00000
41 0.3604 0.00000
42 0.4113 0.00000
43 0.4582 0.00000
44 0.4839 0.00000
45 0.5206 0.00000
46 0.5377 0.00000
47 0.5463 0.00000
48 0.5974 0.00000
49 0.6157 0.00000
50 0.6455 0.00000
51 0.7020 0.00000
52 0.7177 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3183 1.00000
2 -24.8130 1.00000
3 -22.2072 1.00000
4 -19.1141 1.00000
5 -16.9317 1.00000
6 -16.6752 1.00000
7 -16.2745 1.00000
8 -14.3983 1.00000
9 -12.7592 1.00000
10 -11.8339 1.00000
11 -11.5043 1.00000
12 -10.9266 1.00000
13 -10.8623 1.00000
14 -10.6075 1.00000
15 -10.4805 1.00000
16 -10.2967 1.00000
17 -10.2919 1.00000
18 -10.1646 1.00000
19 -8.8966 1.00000
20 -8.0361 1.00000
21 -7.7011 1.00000
22 -7.3127 1.00000
23 -7.1612 1.00000
24 -6.6903 1.00000
25 -6.6121 1.00000
26 -6.2500 1.00011
27 -5.5195 0.04898
28 -3.1823 -0.00000
29 -1.5997 -0.00000
30 -0.5051 -0.00000
31 -0.3349 -0.00000
32 -0.1465 0.00000
33 -0.0732 0.00000
34 0.1417 0.00000
35 0.1849 0.00000
36 0.2539 0.00000
37 0.3018 0.00000
38 0.3326 0.00000
39 0.3657 0.00000
40 0.3775 0.00000
41 0.4250 0.00000
42 0.5102 0.00000
43 0.5217 0.00000
44 0.5489 0.00000
45 0.5899 0.00000
46 0.6045 0.00000
47 0.6149 0.00000
48 0.6569 0.00000
49 0.6724 0.00000
50 0.6971 0.00000
51 0.7720 0.00000
52 0.7743 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.631 27.396 0.001 -0.001 -0.013 0.001 -0.001 -0.024
27.396 38.237 0.001 -0.001 -0.018 0.002 -0.002 -0.034
0.001 0.001 4.354 0.001 0.000 8.123 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.125 0.002
-0.013 -0.018 0.000 0.001 4.355 0.000 0.002 8.124
0.001 0.002 8.123 0.001 0.000 15.164 0.002 0.000
-0.001 -0.002 0.001 8.125 0.002 0.002 15.167 0.005
-0.024 -0.034 0.000 0.002 8.124 0.000 0.005 15.165
pseudopotential strength for first ion, spin component: 2
19.634 27.400 0.000 0.001 -0.012 0.000 0.002 -0.022
27.400 38.243 0.000 0.001 -0.016 0.000 0.002 -0.031
0.000 0.000 4.356 0.001 -0.000 8.126 0.002 -0.000
0.001 0.001 0.001 4.356 0.002 0.002 8.126 0.003
-0.012 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.128
0.000 0.000 8.126 0.002 -0.000 15.169 0.004 -0.000
0.002 0.002 0.002 8.126 0.003 0.004 15.168 0.006
-0.022 -0.031 -0.000 0.003 8.128 -0.000 0.006 15.172
total augmentation occupancy for first ion, spin component: 1
11.921 -6.193 -0.370 0.817 -0.005 0.166 -0.370 -0.002
-6.193 3.412 0.257 -0.569 0.098 -0.110 0.246 -0.024
-0.370 0.257 5.486 0.570 -0.208 -1.754 -0.270 0.086
0.817 -0.569 0.570 4.753 0.544 -0.270 -1.438 -0.245
-0.005 0.098 -0.208 0.544 6.331 0.087 -0.246 -2.068
0.166 -0.110 -1.754 -0.270 0.087 0.586 0.113 -0.037
-0.370 0.246 -0.270 -1.438 -0.246 0.113 0.456 0.107
-0.002 -0.024 0.086 -0.245 -2.068 -0.037 0.107 0.706
total augmentation occupancy for first ion, spin component: 2
0.030 -0.023 0.009 -0.017 0.028 -0.003 0.005 -0.015
-0.023 0.013 -0.002 0.000 -0.031 0.001 -0.001 0.012
0.009 -0.002 -0.003 -0.012 -0.002 -0.002 0.004 0.000
-0.017 0.000 -0.012 0.025 0.007 0.004 -0.011 -0.002
0.028 -0.031 -0.002 0.007 0.009 0.000 -0.002 -0.015
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.015 0.012 0.000 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 978.32582 1841.71053 839.66506 99.36654 -194.76430 -169.98635
Hartree 1625.15312 2372.87935 1579.95963 94.62368 -163.64607 -146.87560
E(xc) -214.86444 -214.13037 -214.44019 -0.11892 0.12529 -0.06394
Local -3174.94584 -4775.73498 -2985.71926 -195.90779 352.19909 317.12082
n-local -86.08411 -89.75174 -91.52087 -0.02162 -3.82362 0.61240
augment 14.21460 14.42067 14.60899 -0.14727 1.26207 0.05484
Kinetic 854.05579 846.35977 853.42525 2.26117 8.55656 -0.91184
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2009194 -3.3026343 -3.0772515 0.0557864 -0.0909730 -0.0496692
in kB -0.4273700 -0.4409505 -0.4108586 0.0074483 -0.0121462 -0.0066316
external PRESSURE = -0.4263930 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.421E+02 0.171E+01 0.140E+02 0.468E+02 -.216E+01 -.133E+02 -.473E+01 0.394E+00 -.728E+00 0.838E-03 -.453E-04 -.140E-04
-.629E+02 0.384E+02 0.121E+03 0.605E+02 -.406E+02 -.120E+03 0.238E+01 0.212E+01 -.147E+01 0.698E-03 -.333E-03 0.246E-03
-.101E+03 -.159E+03 0.784E+02 0.101E+03 0.160E+03 -.782E+02 -.618E+00 -.818E+00 -.200E+00 0.487E-03 -.350E-03 -.112E-03
0.746E+02 0.200E+03 -.686E+02 -.762E+02 -.206E+03 0.720E+02 0.162E+01 0.572E+01 -.336E+01 0.358E-03 0.492E-03 -.310E-03
0.160E+02 0.372E-01 0.125E+01 -.160E+02 -.179E-01 -.124E+01 -.496E-02 -.228E-01 0.118E-01 -.262E-03 -.337E-03 0.335E-04
0.191E+03 -.117E+03 0.213E+02 -.196E+03 0.119E+03 -.234E+02 0.577E+01 -.216E+01 0.222E+01 -.186E-04 -.483E-04 0.229E-03
-.273E+02 0.383E+02 0.678E+02 0.285E+02 -.419E+02 -.720E+02 -.118E+01 0.364E+01 0.417E+01 0.163E-03 0.289E-04 0.120E-03
-.364E+02 -.393E+02 0.579E+02 0.388E+02 0.415E+02 -.626E+02 -.235E+01 -.222E+01 0.468E+01 0.871E-04 -.722E-04 0.277E-04
-.152E+02 -.647E+02 -.301E+02 0.145E+02 0.683E+02 0.346E+02 0.700E+00 -.355E+01 -.451E+01 0.853E-04 -.865E-04 -.651E-04
-.387E+02 0.719E+02 -.108E+02 0.430E+02 -.755E+02 0.111E+02 -.427E+01 0.363E+01 -.341E+00 0.123E-03 0.110E-03 -.868E-04
0.321E+02 0.178E+02 -.709E+02 -.338E+02 -.165E+02 0.761E+02 0.161E+01 -.128E+01 -.518E+01 0.457E-04 0.113E-03 -.709E-04
0.594E+02 0.544E+02 0.237E+02 -.638E+02 -.570E+02 -.263E+02 0.434E+01 0.253E+01 0.263E+01 0.300E-04 0.776E-04 -.486E-04
-.343E+02 0.308E+02 -.174E+01 0.389E+02 -.344E+02 0.199E+01 -.460E+01 0.355E+01 -.250E+00 0.131E-03 -.228E-03 0.194E-04
0.246E+02 -.103E+02 0.445E+02 -.271E+02 0.115E+02 -.496E+02 0.248E+01 -.121E+01 0.513E+01 -.169E-03 -.300E-04 -.210E-03
0.221E+02 -.199E+02 -.418E+02 -.242E+02 0.222E+02 0.467E+02 0.215E+01 -.231E+01 -.488E+01 -.154E-03 0.190E-04 0.219E-03
0.762E+02 0.249E+02 0.976E-01 -.800E+02 -.290E+02 -.166E+00 0.386E+01 0.405E+01 0.602E-01 -.120E-04 0.270E-04 0.440E-04
0.441E+02 -.635E+02 -.372E+02 -.460E+02 0.678E+02 0.405E+02 0.188E+01 -.424E+01 -.325E+01 -.377E-04 0.406E-05 0.350E-04
0.242E+02 -.435E+02 0.627E+02 -.236E+02 0.455E+02 -.680E+02 -.595E+00 -.194E+01 0.518E+01 0.267E-04 0.177E-04 -.185E-04
0.846E+02 0.108E+03 0.172E+03 -.934E+02 -.103E+03 -.204E+03 0.880E+01 -.583E+01 0.315E+02 0.949E-03 0.563E-03 0.121E-03
-.266E+03 0.782E+02 -.183E+03 0.295E+03 -.853E+02 0.200E+03 -.294E+02 0.713E+01 -.170E+02 0.398E-03 -.475E-04 -.582E-03
0.252E+01 -.143E+03 -.206E+03 0.130E+02 0.155E+03 0.235E+03 -.156E+02 -.113E+02 -.295E+02 0.600E-03 -.177E-03 -.357E-03
-----------------------------------------------------------------------------------------------
0.277E+02 0.415E+01 0.151E+02 0.497E-13 -.114E-12 -.568E-13 -.277E+02 -.414E+01 -.151E+02 0.437E-02 -.301E-03 -.782E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09684 10.12659 10.67009 -0.057713 -0.060208 -0.019593
6.99411 10.80345 9.16791 0.026585 -0.002409 0.000280
7.38440 12.08876 9.10428 0.009010 -0.017506 0.007445
4.77887 7.73241 10.92569 0.013667 -0.014084 0.009263
24.49009 10.00101 9.65794 -0.004356 -0.004004 0.017905
3.93712 11.75688 10.84407 0.005532 -0.033832 0.054813
7.22384 10.10679 8.35433 0.013052 0.011703 -0.028470
7.83571 12.51762 8.20336 0.008417 -0.008317 -0.017783
7.25049 12.76655 9.95228 -0.010291 0.017580 -0.010723
5.61905 7.02125 10.99108 -0.007840 0.030488 -0.007654
4.46417 7.99861 11.94912 -0.006076 0.015627 -0.009125
3.93724 7.24421 10.41485 -0.013233 -0.026702 -0.002868
25.34940 9.33669 9.70457 0.013337 -0.007871 -0.002648
24.02801 10.22605 8.70038 -0.010230 0.006751 -0.027437
24.08788 10.43378 10.57090 -0.001062 0.003686 0.001754
3.17883 10.95658 10.83397 0.015278 -0.006333 -0.010170
3.57382 12.58017 11.47547 0.027043 -0.004679 0.028807
4.06445 12.13546 9.81599 0.006163 0.004728 -0.030761
5.14278 8.88099 10.15941 0.006782 0.042286 0.005535
7.41413 9.75013 11.53563 0.023583 0.030787 0.038816
5.17659 11.29514 11.38966 -0.057650 0.022309 0.002615
-----------------------------------------------------------------------------------
total drift: 0.002652 0.004013 0.034169
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5117733670 eV
energy without entropy= -112.5086986546 energy(sigma->0) = -112.51074846
d Force = 0.4897292E-03[ 0.377E-03, 0.603E-03] d Energy = 0.4875775E-03 0.215E-05
d Force = 0.5928380E+00[ 0.597E+00, 0.589E+00] d Ewald = 0.5928377E+00 0.313E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000488 1 .order -0.000490 -0.000603 -0.000377
(g-gl).g = 0.223E-02 g.g = 0.191E-02 gl.gl = 0.192E-02
g(Force) = 0.191E-02 g(Stress)= 0.000E+00 ortho =-0.101E-04
gamma = 1.16008
trial = 0.31695
opt step = 0.84600 (harmonic = 0.84600) maximal distance =0.01088624
next E = -112.512090 (d E = -0.00080)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7388524E-03 (-0.5514166E-01)
number of electron 53.9999950 magnetization 1.9007506
augmentation part 2.4044608 magnetization 0.2273127
free energy = -0.112511025766E+03 energy without entropy= -0.112505060009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1064085E-02 (-0.1095725E-02)
number of electron 53.9999950 magnetization 1.9015497
augmentation part 2.4012617 magnetization 0.1843724
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4296
0.4296
free energy = -0.112509961681E+03 energy without entropy= -0.112510598710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1593254E-02 (-0.9373862E-04)
number of electron 53.9999950 magnetization 1.9017447
augmentation part 2.4030427 magnetization 0.2053461
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
0.8716 0.4849
free energy = -0.112511554935E+03 energy without entropy= -0.112508995127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2383161E-03 (-0.3257314E-04)
number of electron 53.9999950 magnetization 1.9007248
augmentation part 2.4047389 magnetization 0.2289008
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7703
0.9605 0.6752 0.6752
free energy = -0.112511793251E+03 energy without entropy= -0.112505622382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2927358E-04 (-0.4540819E-04)
number of electron 53.9999950 magnetization 1.9011533
augmentation part 2.4016014 magnetization 0.1851393
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
2.0158 0.7407 0.4343 0.4343
free energy = -0.112511763977E+03 energy without entropy= -0.112512236986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5981939E-04 (-0.1918037E-04)
number of electron 53.9999950 magnetization 1.9011022
augmentation part 2.4031781 magnetization 0.2074702
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9072
2.0206 0.9697 0.6795 0.4331 0.4331
free energy = -0.112511823797E+03 energy without entropy= -0.112508845085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1457473E-03 (-0.3130333E-05)
number of electron 53.9999950 magnetization 1.9010390
augmentation part 2.4034300 magnetization 0.2095800
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9330
2.0318 1.0358 1.0358 0.4301 0.4301 0.6345
free energy = -0.112511969544E+03 energy without entropy= -0.112508666031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5768729E-04 (-0.3539326E-06)
number of electron 53.9999950 magnetization 1.9009593
augmentation part 2.4033834 magnetization 0.2094416
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
2.3063 1.2790 1.2790 0.4295 0.4295 0.7292 0.6316
free energy = -0.112512027232E+03 energy without entropy= -0.112508736346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2834712E-04 (-0.1080198E-06)
number of electron 53.9999950 magnetization 1.9008935
augmentation part 2.4033594 magnetization 0.2092079
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0377
2.4089 1.3949 1.3949 0.4296 0.4296 0.8752 0.7352 0.6330
free energy = -0.112512055579E+03 energy without entropy= -0.112508790745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1650578E-04 (-0.4413773E-07)
number of electron 53.9999950 magnetization 1.9008485
augmentation part 2.4033684 magnetization 0.2090894
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
2.4439 1.3569 1.3569 0.4296 0.4296 0.8724 0.8724 0.6352 0.7062
free energy = -0.112512072084E+03 energy without entropy= -0.112508817474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1185933E-04 (-0.2199757E-07)
number of electron 53.9999950 magnetization 1.9008158
augmentation part 2.4033818 magnetization 0.2092061
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
2.4603 1.3155 1.3155 1.0499 1.0499 0.4296 0.4296 0.8483 0.6829 0.6223
free energy = -0.112512083944E+03 energy without entropy= -0.112508806903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6990401E-05 (-0.8067710E-08)
number of electron 53.9999950 magnetization 1.9008158
augmentation part 2.4033818 magnetization 0.2092061
free energy = -0.112512090934E+03 energy without entropy= -0.112508816641E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6735 2 -59.0604 3 -59.3612 4 -59.6060 5 -58.9912
6 -59.5808 7 -42.4011 8 -42.5263 9 -42.4071 10 -41.7827
11 -41.8958 12 -41.8853 13 -42.4660 14 -42.4654 15 -42.4648
16 -41.8374 17 -41.8853 18 -41.8909 19 -80.3833 20 -79.7364
21 -80.3373
E-fermi : -5.6611 XC(G=0): -0.2683 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3418 1.00000
2 -24.8218 1.00000
3 -23.1903 1.00000
4 -19.2692 1.00000
5 -17.2146 1.00000
6 -16.9445 1.00000
7 -16.6774 1.00000
8 -14.5321 1.00000
9 -12.8022 1.00000
10 -11.8734 1.00000
11 -11.5657 1.00000
12 -10.9475 1.00000
13 -10.8786 1.00000
14 -10.6226 1.00000
15 -10.5341 1.00000
16 -10.5328 1.00000
17 -10.4874 1.00000
18 -10.2506 1.00000
19 -9.2708 1.00000
20 -8.4348 1.00000
21 -7.9832 1.00000
22 -7.6062 1.00000
23 -7.3298 1.00000
24 -6.9299 1.00000
25 -6.7846 1.00000
26 -6.6346 1.00000
27 -6.3997 1.00000
28 -5.7957 0.95010
29 -1.8657 -0.00000
30 -0.6104 -0.00000
31 -0.4861 -0.00000
32 -0.1830 0.00000
33 -0.1042 0.00000
34 0.0996 0.00000
35 0.1289 0.00000
36 0.1992 0.00000
37 0.2555 0.00000
38 0.2683 0.00000
39 0.2744 0.00000
40 0.3307 0.00000
41 0.3614 0.00000
42 0.4115 0.00000
43 0.4594 0.00000
44 0.4836 0.00000
45 0.5202 0.00000
46 0.5412 0.00000
47 0.5482 0.00000
48 0.5997 0.00000
49 0.6174 0.00000
50 0.6477 0.00000
51 0.7030 0.00000
52 0.7206 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3121 1.00000
2 -24.8073 1.00000
3 -22.2054 1.00000
4 -19.1052 1.00000
5 -16.9283 1.00000
6 -16.6728 1.00000
7 -16.2788 1.00000
8 -14.4053 1.00000
9 -12.7557 1.00000
10 -11.8298 1.00000
11 -11.5022 1.00000
12 -10.9237 1.00000
13 -10.8590 1.00000
14 -10.6065 1.00000
15 -10.4801 1.00000
16 -10.2992 1.00000
17 -10.2980 1.00000
18 -10.1586 1.00000
19 -8.8983 1.00000
20 -8.0383 1.00000
21 -7.6967 1.00000
22 -7.3029 1.00000
23 -7.1570 1.00000
24 -6.6844 1.00000
25 -6.6059 1.00000
26 -6.2484 1.00013
27 -5.5264 0.04977
28 -3.1890 -0.00000
29 -1.6081 -0.00000
30 -0.5034 -0.00000
31 -0.3369 0.00000
32 -0.1447 0.00000
33 -0.0705 0.00000
34 0.1411 0.00000
35 0.1884 0.00000
36 0.2542 0.00000
37 0.2992 0.00000
38 0.3324 0.00000
39 0.3646 0.00000
40 0.3758 0.00000
41 0.4253 0.00000
42 0.5094 0.00000
43 0.5192 0.00000
44 0.5477 0.00000
45 0.5894 0.00000
46 0.6090 0.00000
47 0.6139 0.00000
48 0.6557 0.00000
49 0.6710 0.00000
50 0.6943 0.00000
51 0.7706 0.00000
52 0.7749 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 0.001 -0.001 -0.013 0.001 -0.001 -0.024
27.395 38.236 0.001 -0.001 -0.018 0.002 -0.002 -0.034
0.001 0.001 4.354 0.001 0.000 8.123 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.124 0.002
-0.013 -0.018 0.000 0.001 4.354 0.000 0.002 8.123
0.001 0.002 8.123 0.001 0.000 15.164 0.002 0.000
-0.001 -0.002 0.001 8.124 0.002 0.002 15.166 0.005
-0.024 -0.034 0.000 0.002 8.123 0.000 0.005 15.164
pseudopotential strength for first ion, spin component: 2
19.633 27.399 0.000 0.001 -0.012 0.000 0.001 -0.022
27.399 38.242 0.000 0.001 -0.016 0.000 0.002 -0.031
0.000 0.000 4.356 0.001 -0.000 8.126 0.002 -0.000
0.001 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.012 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.127
0.000 0.000 8.126 0.002 -0.000 15.168 0.004 -0.000
0.001 0.002 0.002 8.125 0.003 0.004 15.168 0.006
-0.022 -0.031 -0.000 0.003 8.127 -0.000 0.006 15.172
total augmentation occupancy for first ion, spin component: 1
11.912 -6.187 -0.369 0.827 -0.008 0.166 -0.374 -0.001
-6.187 3.408 0.257 -0.575 0.100 -0.110 0.249 -0.025
-0.369 0.257 5.483 0.562 -0.211 -1.754 -0.267 0.087
0.827 -0.575 0.562 4.765 0.546 -0.267 -1.442 -0.246
-0.008 0.100 -0.211 0.546 6.313 0.088 -0.247 -2.061
0.166 -0.110 -1.754 -0.267 0.088 0.586 0.112 -0.038
-0.374 0.249 -0.267 -1.442 -0.247 0.112 0.458 0.107
-0.001 -0.025 0.087 -0.246 -2.061 -0.038 0.107 0.703
total augmentation occupancy for first ion, spin component: 2
0.028 -0.022 0.009 -0.017 0.027 -0.003 0.005 -0.014
-0.022 0.013 -0.002 0.000 -0.031 0.001 -0.001 0.012
0.009 -0.002 -0.004 -0.011 -0.002 -0.002 0.004 0.000
-0.017 0.000 -0.011 0.024 0.007 0.004 -0.011 -0.002
0.027 -0.031 -0.002 0.007 0.009 0.000 -0.002 -0.015
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.014 0.012 0.000 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 977.42624 1840.68167 840.58482 99.28886 -194.15514 -170.50562
Hartree 1624.39751 2372.10349 1580.59910 94.60834 -163.15230 -146.95971
E(xc) -214.86738 -214.13281 -214.44545 -0.12009 0.12632 -0.06462
Local -3173.18479 -4773.97105 -2987.31838 -195.76882 351.16986 317.57717
n-local -86.09557 -89.78384 -91.53211 0.00039 -3.83989 0.59658
augment 14.20650 14.42507 14.62050 -0.15732 1.25921 0.06687
Kinetic 853.96920 846.38380 853.54880 2.15895 8.53486 -0.79513
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2041510 -3.3495297 -2.9985728 0.0103015 -0.0570788 -0.0844659
in kB -0.4278015 -0.4472117 -0.4003538 0.0013754 -0.0076209 -0.0112774
external PRESSURE = -0.4251223 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.424E+02 0.151E+01 0.145E+02 0.471E+02 -.196E+01 -.138E+02 -.472E+01 0.391E+00 -.764E+00 0.408E-03 -.115E-03 -.281E-03
-.630E+02 0.383E+02 0.121E+03 0.607E+02 -.404E+02 -.120E+03 0.241E+01 0.216E+01 -.148E+01 0.675E-03 -.194E-03 -.128E-03
-.101E+03 -.159E+03 0.785E+02 0.101E+03 0.159E+03 -.783E+02 -.635E+00 -.849E+00 -.208E+00 0.528E-03 -.199E-03 -.204E-03
0.748E+02 0.201E+03 -.685E+02 -.764E+02 -.206E+03 0.719E+02 0.163E+01 0.572E+01 -.336E+01 0.178E-03 0.245E-03 -.417E-03
0.157E+02 -.284E+00 0.132E+01 -.157E+02 0.317E+00 -.133E+01 -.220E-01 -.488E-01 0.544E-02 -.360E-03 -.450E-03 0.700E-04
0.191E+03 -.117E+03 0.210E+02 -.197E+03 0.119E+03 -.231E+02 0.580E+01 -.216E+01 0.221E+01 -.137E-03 -.549E-04 0.801E-04
-.274E+02 0.383E+02 0.678E+02 0.286E+02 -.420E+02 -.720E+02 -.119E+01 0.365E+01 0.419E+01 0.184E-03 -.341E-04 0.146E-04
-.365E+02 -.391E+02 0.579E+02 0.388E+02 0.413E+02 -.627E+02 -.236E+01 -.222E+01 0.470E+01 0.121E-03 -.452E-04 -.290E-04
-.149E+02 -.648E+02 -.299E+02 0.142E+02 0.685E+02 0.345E+02 0.724E+00 -.359E+01 -.452E+01 0.100E-03 -.429E-04 -.901E-04
-.388E+02 0.719E+02 -.109E+02 0.431E+02 -.755E+02 0.112E+02 -.428E+01 0.362E+01 -.350E+00 0.927E-04 0.510E-04 -.117E-03
0.323E+02 0.177E+02 -.709E+02 -.340E+02 -.165E+02 0.761E+02 0.162E+01 -.128E+01 -.518E+01 -.109E-04 0.546E-04 -.977E-04
0.593E+02 0.545E+02 0.238E+02 -.636E+02 -.570E+02 -.265E+02 0.432E+01 0.253E+01 0.264E+01 0.925E-05 0.435E-04 -.672E-04
-.342E+02 0.309E+02 -.175E+01 0.388E+02 -.345E+02 0.200E+01 -.458E+01 0.356E+01 -.250E+00 -.896E-04 -.102E-03 0.141E-04
0.247E+02 -.102E+02 0.444E+02 -.271E+02 0.114E+02 -.495E+02 0.248E+01 -.119E+01 0.512E+01 -.864E-04 -.105E-03 0.109E-04
0.221E+02 -.198E+02 -.419E+02 -.243E+02 0.221E+02 0.467E+02 0.216E+01 -.230E+01 -.488E+01 -.841E-04 -.103E-03 0.158E-04
0.761E+02 0.251E+02 0.503E-01 -.800E+02 -.292E+02 -.119E+00 0.385E+01 0.407E+01 0.596E-01 -.567E-04 -.135E-04 0.245E-04
0.442E+02 -.634E+02 -.375E+02 -.460E+02 0.677E+02 0.408E+02 0.188E+01 -.424E+01 -.328E+01 -.739E-04 0.193E-04 0.345E-04
0.243E+02 -.436E+02 0.627E+02 -.237E+02 0.456E+02 -.679E+02 -.585E+00 -.195E+01 0.519E+01 -.444E-05 0.152E-04 -.338E-04
0.844E+02 0.108E+03 0.172E+03 -.931E+02 -.102E+03 -.204E+03 0.874E+01 -.587E+01 0.314E+02 0.467E-03 0.248E-04 -.200E-03
-.265E+03 0.780E+02 -.184E+03 0.295E+03 -.852E+02 0.201E+03 -.292E+02 0.717E+01 -.171E+02 0.119E-02 -.482E-04 -.126E-02
0.214E+01 -.144E+03 -.205E+03 0.134E+02 0.155E+03 0.234E+03 -.156E+02 -.114E+02 -.294E+02 0.431E-04 -.140E-03 -.426E-03
-----------------------------------------------------------------------------------------------
0.276E+02 0.422E+01 0.153E+02 -.853E-13 -.114E-12 0.000E+00 -.276E+02 -.421E+01 -.152E+02 0.309E-02 -.119E-02 -.309E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09772 10.12779 10.67007 -0.075346 -0.064057 -0.020290
6.99572 10.80217 9.16776 0.050220 0.105355 0.016980
7.38683 12.08900 9.10116 -0.035449 -0.138465 -0.004641
4.77858 7.73280 10.92476 0.014306 -0.017673 0.006883
24.49141 10.00293 9.65720 -0.007929 -0.016531 -0.001141
3.93515 11.75660 10.84678 0.040107 -0.046379 0.062893
7.22734 10.10677 8.35525 0.019456 -0.019271 -0.052757
7.83855 12.51479 8.20014 0.022779 -0.000204 -0.042059
7.24942 12.76866 9.94475 -0.013264 0.051253 0.037486
5.61992 7.02320 10.99210 -0.012211 0.025160 -0.003214
4.46099 7.99973 11.94691 -0.008912 0.008285 -0.002341
3.93882 7.24360 10.41130 -0.008117 -0.025453 0.001938
25.34909 9.33588 9.70402 0.004917 0.002718 -0.003119
24.02726 10.22544 8.69933 0.000237 0.005206 -0.008959
24.08715 10.43314 10.57043 0.000438 0.006638 0.002193
3.18020 10.95384 10.83677 0.001240 -0.012620 -0.011116
3.57269 12.57679 11.48158 0.012035 0.009400 0.033786
4.05981 12.13756 9.81974 0.002604 0.010617 -0.042832
5.14338 8.88139 10.15997 0.016353 0.069823 -0.008152
7.41028 9.74980 11.54244 0.034151 0.029087 0.040484
5.17751 11.29725 11.38853 -0.057615 0.017109 -0.002022
-----------------------------------------------------------------------------------
total drift: 0.003241 0.007300 0.039967
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5120909341 eV
energy without entropy= -112.5088166405 energy(sigma->0) = -112.51099950
d Force = 0.3357415E-03[ 0.425E-04, 0.629E-03] d Energy = 0.3175671E-03 0.182E-04
d Force = 0.1008716E+01[ 0.102E+01, 0.997E+00] d Ewald = 0.1008715E+01 0.140E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2376846E-03 (-0.1045947E-01)
number of electron 53.9999949 magnetization 1.9003767
augmentation part 2.4035469 magnetization 0.2136872
free energy = -0.112512321628E+03 energy without entropy= -0.112508345863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1961336E-03 (-0.2008097E-03)
number of electron 53.9999949 magnetization 1.9006115
augmentation part 2.4030541 magnetization 0.2038811
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5865
0.5865
free energy = -0.112512125495E+03 energy without entropy= -0.112509650770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3109685E-03 (-0.1362149E-04)
number of electron 53.9999949 magnetization 1.9004994
augmentation part 2.4037351 magnetization 0.2110473
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
0.8629 0.4925
free energy = -0.112512436463E+03 energy without entropy= -0.112508876682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7266574E-05 (-0.3123942E-05)
number of electron 53.9999949 magnetization 1.9004994
augmentation part 2.4037351 magnetization 0.2110473
free energy = -0.112512443730E+03 energy without entropy= -0.112508818919E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6748 2 -59.0559 3 -59.3563 4 -59.6074 5 -58.9937
6 -59.5792 7 -42.3961 8 -42.5230 9 -42.4008 10 -41.7860
11 -41.8964 12 -41.8846 13 -42.4661 14 -42.4645 15 -42.4658
16 -41.8393 17 -41.8855 18 -41.8825 19 -80.3856 20 -79.7391
21 -80.3357
E-fermi : -5.6630 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 -25.3436 1.00000
2 -24.8237 1.00000
3 -23.1898 1.00000
4 -19.2689 1.00000
5 -17.2148 1.00000
6 -16.9457 1.00000
7 -16.6760 1.00000
8 -14.5270 1.00000
9 -12.8023 1.00000
10 -11.8722 1.00000
11 -11.5649 1.00000
12 -10.9482 1.00000
13 -10.8795 1.00000
14 -10.6216 1.00000
15 -10.5341 1.00000
16 -10.5337 1.00000
17 -10.4895 1.00000
18 -10.2495 1.00000
19 -9.2678 1.00000
20 -8.4363 1.00000
21 -7.9810 1.00000
22 -7.6052 1.00000
23 -7.3301 1.00000
24 -6.9313 1.00000
25 -6.7852 1.00000
26 -6.6321 1.00000
27 -6.4021 1.00000
28 -5.7969 0.94879
29 -1.8596 -0.00000
30 -0.6099 -0.00000
31 -0.4873 -0.00000
32 -0.1870 0.00000
33 -0.1041 0.00000
34 0.0992 0.00000
35 0.1310 0.00000
36 0.1977 0.00000
37 0.2536 0.00000
38 0.2699 0.00000
39 0.2758 0.00000
40 0.3339 0.00000
41 0.3598 0.00000
42 0.4117 0.00000
43 0.4570 0.00000
44 0.4828 0.00000
45 0.5192 0.00000
46 0.5463 0.00000
47 0.5512 0.00000
48 0.5998 0.00000
49 0.6175 0.00000
50 0.6488 0.00000
51 0.7047 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 -25.3138 1.00000
2 -24.8091 1.00000
3 -22.2029 1.00000
4 -19.1060 1.00000
5 -16.9295 1.00000
6 -16.6714 1.00000
7 -16.2792 1.00000
8 -14.4010 1.00000
9 -12.7560 1.00000
10 -11.8292 1.00000
11 -11.5011 1.00000
12 -10.9245 1.00000
13 -10.8598 1.00000
14 -10.6058 1.00000
15 -10.4821 1.00000
16 -10.2991 1.00000
17 -10.2989 1.00000
18 -10.1571 1.00000
19 -8.8960 1.00000
20 -8.0375 1.00000
21 -7.6955 1.00000
22 -7.3018 1.00000
23 -7.1574 1.00000
24 -6.6830 1.00000
25 -6.6031 1.00000
26 -6.2497 1.00013
27 -5.5290 0.05108
28 -3.1913 -0.00000
29 -1.6035 -0.00000
30 -0.4983 -0.00000
31 -0.3292 0.00000
32 -0.1352 0.00000
33 -0.0616 0.00000
34 0.1434 0.00000
35 0.1915 0.00000
36 0.2600 0.00000
37 0.3028 0.00000
38 0.3466 0.00000
39 0.3655 0.00000
40 0.3809 0.00000
41 0.4346 0.00000
42 0.5153 0.00000
43 0.5264 0.00000
44 0.5568 0.00000
45 0.5894 0.00000
46 0.6039 0.00000
47 0.6108 0.00000
48 0.6538 0.00000
49 0.6735 0.00000
50 0.6920 0.00000
51 0.7677 0.00000
52 0.7845 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 0.001 -0.001 -0.013 0.001 -0.001 -0.024
27.395 38.236 0.001 -0.001 -0.018 0.002 -0.002 -0.034
0.001 0.001 4.354 0.001 0.000 8.123 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.124 0.003
-0.013 -0.018 0.000 0.001 4.354 0.000 0.003 8.123
0.001 0.002 8.123 0.001 0.000 15.164 0.002 0.000
-0.001 -0.002 0.001 8.124 0.003 0.002 15.166 0.005
-0.024 -0.034 0.000 0.003 8.123 0.000 0.005 15.164
pseudopotential strength for first ion, spin component: 2
19.633 27.400 0.000 0.001 -0.012 0.000 0.001 -0.022
27.400 38.242 0.000 0.001 -0.016 0.000 0.002 -0.031
0.000 0.000 4.356 0.001 -0.000 8.126 0.002 -0.000
0.001 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.012 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.127
0.000 0.000 8.126 0.002 -0.000 15.168 0.004 -0.000
0.001 0.002 0.002 8.125 0.003 0.004 15.168 0.006
-0.022 -0.031 -0.000 0.003 8.127 -0.000 0.006 15.172
total augmentation occupancy for first ion, spin component: 1
11.905 -6.183 -0.376 0.825 -0.019 0.169 -0.373 0.004
-6.183 3.406 0.261 -0.573 0.106 -0.111 0.248 -0.028
-0.376 0.261 5.485 0.562 -0.204 -1.754 -0.268 0.085
0.825 -0.573 0.562 4.766 0.548 -0.267 -1.442 -0.247
-0.019 0.106 -0.204 0.548 6.303 0.085 -0.248 -2.058
0.169 -0.111 -1.754 -0.267 0.085 0.586 0.112 -0.037
-0.373 0.248 -0.268 -1.442 -0.248 0.112 0.458 0.107
0.004 -0.028 0.085 -0.247 -2.058 -0.037 0.107 0.702
total augmentation occupancy for first ion, spin component: 2
0.027 -0.021 0.009 -0.017 0.027 -0.003 0.005 -0.014
-0.021 0.013 -0.002 0.000 -0.031 0.001 -0.001 0.012
0.009 -0.002 -0.004 -0.011 -0.002 -0.002 0.004 0.000
-0.017 0.000 -0.011 0.023 0.006 0.004 -0.011 -0.002
0.027 -0.031 -0.002 0.006 0.008 0.000 -0.002 -0.015
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.014 0.012 0.000 -0.002 -0.015 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 977.19239 1840.45963 840.69902 99.38808 -193.79552 -170.59813
Hartree 1624.17322 2371.77711 1581.00096 94.55940 -162.92911 -147.00908
E(xc) -214.86571 -214.13172 -214.44567 -0.12157 0.12672 -0.06459
Local -3172.66964 -4773.35055 -2987.92769 -195.76196 350.62565 317.67895
n-local -86.11113 -89.78287 -91.54408 0.03379 -3.83743 0.58326
augment 14.20481 14.42792 14.62884 -0.16235 1.25662 0.07078
Kinetic 853.94151 846.36641 853.61155 2.08904 8.50593 -0.74196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1903906 -3.2899189 -3.0329111 0.0244382 -0.0471274 -0.0807677
in kB -0.4259643 -0.4392528 -0.4049385 0.0032629 -0.0062922 -0.0107837
external PRESSURE = -0.4233852 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.427E+02 0.138E+01 0.147E+02 0.473E+02 -.185E+01 -.139E+02 -.467E+01 0.421E+00 -.756E+00 -.108E-01 0.332E-03 -.914E-02
-.630E+02 0.385E+02 0.121E+03 0.607E+02 -.406E+02 -.119E+03 0.240E+01 0.214E+01 -.149E+01 -.750E-02 -.145E-03 -.341E-02
-.101E+03 -.159E+03 0.785E+02 0.101E+03 0.159E+03 -.783E+02 -.631E+00 -.827E+00 -.212E+00 -.352E-02 0.580E-02 0.409E-02
0.749E+02 0.201E+03 -.684E+02 -.765E+02 -.206E+03 0.717E+02 0.162E+01 0.573E+01 -.337E+01 -.460E-02 -.491E-02 -.425E-03
0.157E+02 -.403E+00 0.135E+01 -.156E+02 0.444E+00 -.136E+01 -.297E-01 -.589E-01 0.210E-02 -.199E-02 -.257E-02 0.151E-02
0.191E+03 -.117E+03 0.209E+02 -.197E+03 0.119E+03 -.230E+02 0.581E+01 -.215E+01 0.219E+01 -.209E-03 0.259E-02 -.103E-01
-.274E+02 0.383E+02 0.677E+02 0.286E+02 -.420E+02 -.720E+02 -.120E+01 0.364E+01 0.418E+01 -.144E-02 -.794E-03 -.104E-02
-.365E+02 -.391E+02 0.579E+02 0.389E+02 0.413E+02 -.627E+02 -.236E+01 -.221E+01 0.470E+01 -.746E-03 0.159E-02 0.616E-03
-.149E+02 -.649E+02 -.298E+02 0.141E+02 0.685E+02 0.343E+02 0.731E+00 -.359E+01 -.451E+01 0.122E-03 -.146E-03 0.852E-03
-.388E+02 0.719E+02 -.109E+02 0.431E+02 -.755E+02 0.112E+02 -.429E+01 0.362E+01 -.354E+00 -.136E-02 -.134E-02 -.396E-03
0.324E+02 0.177E+02 -.708E+02 -.341E+02 -.164E+02 0.760E+02 0.163E+01 -.129E+01 -.518E+01 -.380E-03 -.161E-02 -.225E-03
0.592E+02 0.545E+02 0.239E+02 -.636E+02 -.570E+02 -.266E+02 0.432E+01 0.253E+01 0.265E+01 -.346E-03 -.129E-03 0.102E-02
-.342E+02 0.309E+02 -.175E+01 0.387E+02 -.345E+02 0.200E+01 -.458E+01 0.357E+01 -.250E+00 -.451E-02 0.283E-02 0.194E-03
0.247E+02 -.102E+02 0.444E+02 -.272E+02 0.114E+02 -.495E+02 0.248E+01 -.118E+01 0.512E+01 0.191E-02 -.144E-02 0.496E-02
0.222E+02 -.197E+02 -.418E+02 -.243E+02 0.221E+02 0.467E+02 0.217E+01 -.229E+01 -.488E+01 0.172E-02 -.250E-02 -.407E-02
0.761E+02 0.252E+02 0.521E-01 -.799E+02 -.293E+02 -.120E+00 0.385E+01 0.407E+01 0.623E-01 -.116E-02 -.223E-03 -.184E-02
0.442E+02 -.634E+02 -.376E+02 -.461E+02 0.676E+02 0.409E+02 0.188E+01 -.423E+01 -.328E+01 -.289E-03 0.171E-02 -.183E-02
0.244E+02 -.437E+02 0.626E+02 -.238E+02 0.456E+02 -.678E+02 -.578E+00 -.196E+01 0.518E+01 0.533E-03 -.601E-03 -.731E-03
0.843E+02 0.108E+03 0.172E+03 -.930E+02 -.102E+03 -.204E+03 0.875E+01 -.585E+01 0.314E+02 -.174E-01 -.213E-01 -.850E-02
-.265E+03 0.779E+02 -.184E+03 0.294E+03 -.850E+02 0.201E+03 -.292E+02 0.717E+01 -.172E+02 0.200E-01 -.150E-02 -.419E-01
0.185E+01 -.144E+03 -.205E+03 0.138E+02 0.155E+03 0.234E+03 -.157E+02 -.114E+02 -.293E+02 -.964E-02 -.106E-01 0.453E-02
-----------------------------------------------------------------------------------------------
0.276E+02 0.420E+01 0.154E+02 -.711E-13 0.568E-13 -.142E-12 -.276E+02 -.416E+01 -.153E+02 -.416E-01 -.350E-01 -.660E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09765 10.12792 10.66994 -0.049922 -0.046911 -0.003815
6.99667 10.80225 9.16780 0.042103 0.066192 0.011967
7.38764 12.08830 9.09984 -0.028624 -0.096712 -0.010326
4.77854 7.73286 10.92441 0.005271 -0.008050 -0.000156
24.49191 10.00363 9.65688 -0.010879 -0.020142 -0.009028
3.93456 11.75622 10.84826 0.039221 -0.033859 0.044677
7.22890 10.10665 8.35533 0.017303 -0.018340 -0.045335
7.83986 12.51362 8.19856 0.020910 -0.005985 -0.036995
7.24890 12.76983 9.94184 -0.011767 0.048041 0.038568
5.62021 7.02416 10.99251 -0.007500 0.019586 -0.001281
4.45961 8.00024 11.94597 -0.009128 0.005416 -0.000338
3.93943 7.24320 10.40984 -0.002335 -0.021577 0.005236
25.34899 9.33555 9.70378 0.003654 0.005525 -0.002822
24.02695 10.22522 8.69884 0.004137 0.004919 -0.001932
24.08686 10.43291 10.57024 0.000753 0.008329 0.003486
3.18077 10.95263 10.83787 -0.004820 -0.015038 -0.009477
3.57229 12.57544 11.48431 0.006469 0.010391 0.033232
4.05790 12.13849 9.82105 -0.001276 0.007505 -0.030905
5.14372 8.88195 10.16016 0.007066 0.057175 -0.013581
7.40888 9.74983 11.54550 0.018041 0.031583 0.028279
5.17756 11.29823 11.38805 -0.038679 0.001955 0.000546
-----------------------------------------------------------------------------------
total drift: 0.004338 0.004866 0.034024
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5124437298 eV
energy without entropy= -112.5088189193 energy(sigma->0) = -112.51123546
d Force = 0.4315226E-03[ 0.377E-03, 0.486E-03] d Energy = 0.3527956E-03 0.787E-04
d Force = 0.3416734E+00[ 0.344E+00, 0.340E+00] d Ewald = 0.3416735E+00-0.154E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000353 1 .order -0.000432 -0.000486 -0.000377
(g-gl).g = 0.352E-02 g.g = 0.391E-02 gl.gl = 0.191E-02
g(Force) = 0.391E-02 g(Stress)= 0.000E+00 ortho = 0.803E-04
gamma = 1.83822
trial = 0.11952
opt step = 0.47809 (harmonic = 0.53700) maximal distance =0.01224262
next E = -112.513182 (d E = -0.00109)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1252842E-02 (-0.9383071E-01)
number of electron 53.9999946 magnetization 1.8998271
augmentation part 2.4033247 magnetization 0.2145289
free energy = -0.112511183622E+03 energy without entropy= -0.112507098965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4450223E-03 (-0.1788237E-02)
number of electron 53.9999946 magnetization 1.8998200
augmentation part 2.4038300 magnetization 0.2094936
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7424
0.7424
free energy = -0.112510738599E+03 energy without entropy= -0.112507402197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1670053E-02 (-0.6358717E-04)
number of electron 53.9999946 magnetization 1.8994949
augmentation part 2.4041331 magnetization 0.2121048
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0159
1.3205 0.7114
free energy = -0.112512408652E+03 energy without entropy= -0.112508633585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1617429E-03 (-0.3145425E-04)
number of electron 53.9999946 magnetization 1.8996807
augmentation part 2.4032051 magnetization 0.2048558
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0917
1.9870 0.7524 0.5358
free energy = -0.112512570395E+03 energy without entropy= -0.112509896142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1735188E-03 (-0.1317836E-04)
number of electron 53.9999946 magnetization 1.8995943
augmentation part 2.4037025 magnetization 0.2111363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0248
2.0785 0.8575 0.6933 0.4700
free energy = -0.112512743914E+03 energy without entropy= -0.112509121725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9067157E-04 (-0.2197474E-05)
number of electron 53.9999946 magnetization 1.8993648
augmentation part 2.4039261 magnetization 0.2133937
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9958
2.0836 0.8870 0.7129 0.6478 0.6478
free energy = -0.112512834585E+03 energy without entropy= -0.112508840333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5908673E-04 (-0.1759886E-05)
number of electron 53.9999946 magnetization 1.8993921
augmentation part 2.4033550 magnetization 0.2050137
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9772
2.1750 1.0877 1.0877 0.6638 0.4245 0.4245
free energy = -0.112512893672E+03 energy without entropy= -0.112510154641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5595151E-04 (-0.9063010E-06)
number of electron 53.9999946 magnetization 1.8993381
augmentation part 2.4037193 magnetization 0.2096335
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
2.3904 1.2722 1.2722 0.7792 0.6607 0.4310 0.4310
free energy = -0.112512949623E+03 energy without entropy= -0.112509510381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4602027E-04 (-0.2388032E-06)
number of electron 53.9999946 magnetization 1.8992832
augmentation part 2.4037687 magnetization 0.2103383
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0165
2.4796 1.2954 1.2954 0.8496 0.7268 0.6289 0.4282 0.4282
free energy = -0.112512995644E+03 energy without entropy= -0.112509442990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2609120E-04 (-0.6351673E-07)
number of electron 53.9999946 magnetization 1.8992376
augmentation part 2.4037295 magnetization 0.2097852
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
2.5019 1.3468 1.3468 0.9294 0.9294 0.4283 0.4283 0.6916 0.6362
free energy = -0.112513021735E+03 energy without entropy= -0.112509545258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2114945E-04 (-0.2499277E-07)
number of electron 53.9999946 magnetization 1.8991688
augmentation part 2.4037256 magnetization 0.2096221
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
2.5180 1.4177 1.2501 1.2501 0.8495 0.8495 0.4291 0.4291 0.6786 0.6279
free energy = -0.112513042884E+03 energy without entropy= -0.112509580084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2642311E-04 (-0.2812675E-07)
number of electron 53.9999946 magnetization 1.8990792
augmentation part 2.4037302 magnetization 0.2095537
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.6147 2.2902 1.3584 1.3584 0.9434 0.9434 0.4290 0.4290 0.7459 0.6286
0.6640
free energy = -0.112513069307E+03 energy without entropy= -0.112509602601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2598708E-04 (-0.4250192E-07)
number of electron 53.9999946 magnetization 1.8990226
augmentation part 2.4037336 magnetization 0.2095559
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
2.9076 2.4014 1.4049 1.4049 0.9507 0.9507 0.4291 0.4291 0.8536 0.7693
0.6252 0.6572
free energy = -0.112513095295E+03 energy without entropy= -0.112509619439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1082269E-04 (-0.2112956E-07)
number of electron 53.9999946 magnetization 1.8989747
augmentation part 2.4037300 magnetization 0.2094650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
3.1220 2.3984 1.4946 1.4946 0.9612 0.9612 0.9434 0.9434 0.4291 0.4291
0.7243 0.6237 0.6610
free energy = -0.112513106117E+03 energy without entropy= -0.112509636607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6933680E-05 (-0.1184093E-07)
number of electron 53.9999946 magnetization 1.8989747
augmentation part 2.4037300 magnetization 0.2094650
free energy = -0.112513113051E+03 energy without entropy= -0.112509640931E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6786 2 -59.0439 3 -59.3439 4 -59.6164 5 -59.0014
6 -59.5716 7 -42.3789 8 -42.5049 9 -42.3869 10 -41.8033
11 -41.9060 12 -41.8879 13 -42.4676 14 -42.4617 15 -42.4707
16 -41.8370 17 -41.8771 18 -41.8611 19 -80.3947 20 -79.7424
21 -80.3303
E-fermi : -5.6679 XC(G=0): -0.2732 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3493 1.00000
2 -24.8295 1.00000
3 -23.1862 1.00000
4 -19.2681 1.00000
5 -17.2164 1.00000
6 -16.9513 1.00000
7 -16.6711 1.00000
8 -14.5124 1.00000
9 -12.8034 1.00000
10 -11.8697 1.00000
11 -11.5615 1.00000
12 -10.9519 1.00000
13 -10.8833 1.00000
14 -10.6181 1.00000
15 -10.5381 1.00000
16 -10.5336 1.00000
17 -10.4961 1.00000
18 -10.2467 1.00000
19 -9.2584 1.00000
20 -8.4389 1.00000
21 -7.9740 1.00000
22 -7.6023 1.00000
23 -7.3312 1.00000
24 -6.9355 1.00000
25 -6.7861 1.00000
26 -6.6237 1.00000
27 -6.4099 1.00000
28 -5.8021 0.94934
29 -1.8418 -0.00000
30 -0.6110 -0.00000
31 -0.4845 -0.00000
32 -0.1812 0.00000
33 -0.0952 0.00000
34 0.1003 0.00000
35 0.1345 0.00000
36 0.2029 0.00000
37 0.2574 0.00000
38 0.2663 0.00000
39 0.2721 0.00000
40 0.3266 0.00000
41 0.3649 0.00000
42 0.4115 0.00000
43 0.4637 0.00000
44 0.4865 0.00000
45 0.5221 0.00000
46 0.5414 0.00000
47 0.5535 0.00000
48 0.5990 0.00000
49 0.6212 0.00000
50 0.6495 0.00000
51 0.7016 0.00000
52 0.7215 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3196 1.00000
2 -24.8149 1.00000
3 -22.1931 1.00000
4 -19.1077 1.00000
5 -16.9353 1.00000
6 -16.6662 1.00000
7 -16.2809 1.00000
8 -14.3882 1.00000
9 -12.7575 1.00000
10 -11.8283 1.00000
11 -11.4971 1.00000
12 -10.9284 1.00000
13 -10.8635 1.00000
14 -10.6031 1.00000
15 -10.4884 1.00000
16 -10.3035 1.00000
17 -10.2991 1.00000
18 -10.1532 1.00000
19 -8.8877 1.00000
20 -8.0356 1.00000
21 -7.6911 1.00000
22 -7.2984 1.00000
23 -7.1599 1.00000
24 -6.6801 1.00000
25 -6.5932 1.00000
26 -6.2534 1.00014
27 -5.5336 0.05052
28 -3.1958 -0.00000
29 -1.5907 -0.00000
30 -0.5049 -0.00000
31 -0.3364 0.00000
32 -0.1524 0.00000
33 -0.0674 0.00000
34 0.1375 0.00000
35 0.1748 0.00000
36 0.2451 0.00000
37 0.2933 0.00000
38 0.3277 0.00000
39 0.3544 0.00000
40 0.3739 0.00000
41 0.4182 0.00000
42 0.4910 0.00000
43 0.5062 0.00000
44 0.5412 0.00000
45 0.5741 0.00000
46 0.5969 0.00000
47 0.6035 0.00000
48 0.6502 0.00000
49 0.6657 0.00000
50 0.6777 0.00000
51 0.7612 0.00000
52 0.7669 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 0.001 -0.001 -0.013 0.001 -0.002 -0.024
27.395 38.236 0.001 -0.001 -0.018 0.002 -0.002 -0.034
0.001 0.001 4.354 0.001 0.000 8.123 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.124 0.003
-0.013 -0.018 0.000 0.001 4.354 0.000 0.003 8.123
0.001 0.002 8.123 0.001 0.000 15.164 0.002 0.000
-0.002 -0.002 0.001 8.124 0.003 0.002 15.166 0.005
-0.024 -0.034 0.000 0.003 8.123 0.000 0.005 15.164
pseudopotential strength for first ion, spin component: 2
19.634 27.400 0.000 0.000 -0.012 0.000 0.001 -0.022
27.400 38.243 0.000 0.001 -0.016 0.000 0.001 -0.031
0.000 0.000 4.356 0.001 0.000 8.126 0.002 0.000
0.000 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.012 -0.016 0.000 0.002 4.357 0.000 0.003 8.127
0.000 0.000 8.126 0.002 0.000 15.168 0.004 0.000
0.001 0.001 0.002 8.125 0.003 0.004 15.167 0.006
-0.022 -0.031 0.000 0.003 8.127 0.000 0.006 15.171
total augmentation occupancy for first ion, spin component: 1
11.881 -6.168 -0.398 0.817 -0.055 0.177 -0.370 0.018
-6.168 3.397 0.274 -0.568 0.128 -0.116 0.246 -0.036
-0.398 0.274 5.490 0.564 -0.182 -1.757 -0.268 0.076
0.817 -0.568 0.564 4.765 0.552 -0.268 -1.442 -0.249
-0.055 0.128 -0.182 0.552 6.270 0.077 -0.250 -2.045
0.177 -0.116 -1.757 -0.268 0.077 0.587 0.112 -0.033
-0.370 0.246 -0.268 -1.442 -0.250 0.112 0.458 0.108
0.018 -0.036 0.076 -0.249 -2.045 -0.033 0.108 0.697
total augmentation occupancy for first ion, spin component: 2
0.027 -0.021 0.009 -0.016 0.027 -0.003 0.005 -0.014
-0.021 0.013 -0.001 -0.000 -0.030 0.001 -0.001 0.012
0.009 -0.001 -0.004 -0.011 -0.002 -0.002 0.004 0.000
-0.016 -0.000 -0.011 0.023 0.006 0.004 -0.011 -0.002
0.027 -0.030 -0.002 0.006 0.007 0.000 -0.002 -0.014
-0.003 0.001 -0.002 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.011 -0.002 -0.002 0.004 0.001
-0.014 0.012 0.000 -0.002 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 976.47725 1839.78236 841.04113 99.69078 -192.72078 -170.89670
Hartree 1623.43059 2370.50459 1581.80133 94.44638 -162.18609 -147.20261
E(xc) -214.86044 -214.12790 -214.44573 -0.12552 0.12778 -0.06415
Local -3171.08582 -4771.27639 -2989.30999 -195.81119 348.87696 318.05977
n-local -86.15536 -89.78655 -91.54149 0.11779 -3.83208 0.54305
augment 14.19334 14.42752 14.63653 -0.17761 1.25232 0.08499
Kinetic 853.87721 846.33446 853.67192 1.92429 8.45594 -0.56722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1790769 -3.1977603 -3.2021493 0.0649287 -0.0259476 -0.0428719
in kB -0.4244537 -0.4269483 -0.4275343 0.0086689 -0.0034644 -0.0057240
external PRESSURE = -0.4263121 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.435E+02 0.102E+01 0.151E+02 0.480E+02 -.152E+01 -.143E+02 -.452E+01 0.507E+00 -.730E+00 0.611E-04 -.191E-03 -.684E-04
-.631E+02 0.391E+02 0.120E+03 0.607E+02 -.412E+02 -.118E+03 0.239E+01 0.210E+01 -.151E+01 0.470E-04 -.244E-03 -.158E-04
-.101E+03 -.159E+03 0.787E+02 0.102E+03 0.159E+03 -.785E+02 -.621E+00 -.763E+00 -.211E+00 0.809E-04 -.180E-03 0.148E-04
0.750E+02 0.201E+03 -.680E+02 -.766E+02 -.206E+03 0.714E+02 0.162E+01 0.576E+01 -.338E+01 -.274E-04 -.301E-03 -.264E-04
0.154E+02 -.769E+00 0.144E+01 -.154E+02 0.825E+00 -.146E+01 -.508E-01 -.868E-01 -.564E-02 -.115E-03 -.138E-03 0.182E-04
0.192E+03 -.117E+03 0.206E+02 -.197E+03 0.119E+03 -.228E+02 0.583E+01 -.212E+01 0.214E+01 0.737E-04 -.209E-03 -.503E-04
-.275E+02 0.384E+02 0.676E+02 0.287E+02 -.421E+02 -.718E+02 -.120E+01 0.363E+01 0.417E+01 0.206E-04 -.678E-04 0.595E-05
-.365E+02 -.389E+02 0.579E+02 0.389E+02 0.411E+02 -.627E+02 -.236E+01 -.220E+01 0.469E+01 0.263E-04 -.507E-04 0.904E-05
-.146E+02 -.650E+02 -.295E+02 0.138E+02 0.687E+02 0.340E+02 0.753E+00 -.362E+01 -.447E+01 0.178E-04 -.616E-04 -.201E-04
-.389E+02 0.718E+02 -.110E+02 0.432E+02 -.754E+02 0.114E+02 -.431E+01 0.361E+01 -.366E+00 0.215E-04 -.796E-04 -.186E-04
0.327E+02 0.177E+02 -.707E+02 -.344E+02 -.164E+02 0.759E+02 0.165E+01 -.130E+01 -.517E+01 -.206E-04 -.630E-04 0.794E-05
0.591E+02 0.545E+02 0.241E+02 -.633E+02 -.571E+02 -.267E+02 0.430E+01 0.253E+01 0.266E+01 -.202E-04 -.764E-04 -.171E-04
-.341E+02 0.310E+02 -.175E+01 0.386E+02 -.346E+02 0.200E+01 -.456E+01 0.358E+01 -.251E+00 -.248E-04 -.393E-04 0.573E-05
0.247E+02 -.100E+02 0.443E+02 -.272E+02 0.112E+02 -.494E+02 0.249E+01 -.116E+01 0.510E+01 -.300E-04 -.334E-04 0.109E-05
0.223E+02 -.196E+02 -.419E+02 -.244E+02 0.219E+02 0.467E+02 0.218E+01 -.228E+01 -.488E+01 -.289E-04 -.331E-04 0.668E-05
0.760E+02 0.254E+02 0.505E-01 -.799E+02 -.295E+02 -.124E+00 0.383E+01 0.410E+01 0.692E-01 0.171E-04 -.510E-04 -.107E-05
0.442E+02 -.632E+02 -.379E+02 -.461E+02 0.674E+02 0.412E+02 0.187E+01 -.422E+01 -.331E+01 0.838E-05 -.645E-04 -.155E-04
0.246E+02 -.438E+02 0.625E+02 -.240E+02 0.457E+02 -.676E+02 -.556E+00 -.196E+01 0.515E+01 0.183E-04 -.669E-04 0.309E-04
0.842E+02 0.108E+03 0.172E+03 -.930E+02 -.102E+03 -.204E+03 0.875E+01 -.581E+01 0.313E+02 0.327E-04 -.366E-03 -.147E-03
-.264E+03 0.776E+02 -.185E+03 0.293E+03 -.847E+02 0.202E+03 -.290E+02 0.713E+01 -.174E+02 0.910E-04 -.350E-03 -.234E-03
0.933E+00 -.145E+03 -.204E+03 0.150E+02 0.156E+03 0.233E+03 -.159E+02 -.115E+02 -.292E+02 0.110E-04 -.314E-03 -.144E-03
-----------------------------------------------------------------------------------------------
0.274E+02 0.410E+01 0.156E+02 -.497E-13 -.284E-13 0.114E-12 -.274E+02 -.409E+01 -.155E+02 0.260E-03 -.298E-02 -.659E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09743 10.12830 10.66956 0.005655 0.014377 0.040870
6.99955 10.80248 9.16791 0.018311 -0.054094 0.002569
7.39005 12.08621 9.09586 -0.007076 0.038477 -0.015847
4.77842 7.73304 10.92338 -0.020521 0.020753 -0.019734
24.49341 10.00574 9.65593 -0.020428 -0.031943 -0.032254
3.93279 11.75508 10.85272 0.037612 0.007424 -0.012449
7.23359 10.10629 8.35556 0.010629 -0.016876 -0.024298
7.84378 12.51009 8.19383 0.013781 -0.023240 -0.023621
7.24734 12.77334 9.93311 -0.006581 0.035023 0.038153
5.62109 7.02702 10.99373 0.005680 0.002785 0.004130
4.45549 8.00176 11.94318 -0.009373 -0.004623 0.002647
3.94126 7.24200 10.40545 0.016548 -0.009664 0.015322
25.34869 9.33458 9.70304 -0.009108 0.020071 -0.003394
24.02602 10.22455 8.69738 0.020393 0.001212 0.027944
24.08597 10.43222 10.56969 0.005567 0.008271 -0.002941
3.18249 10.94900 10.84117 -0.023941 -0.023943 -0.006623
3.57109 12.57139 11.49251 -0.010323 0.014176 0.030435
4.05217 12.14129 9.82497 -0.012371 -0.002974 0.005957
5.14475 8.88366 10.16071 -0.024735 0.008908 -0.029168
7.40468 9.74993 11.55468 -0.009159 0.039310 -0.001203
5.17772 11.30116 11.38661 0.019439 -0.043433 0.003506
-----------------------------------------------------------------------------------
total drift: 0.008218 0.005390 0.040393
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5131130509 eV
energy without entropy= -112.5096409314 energy(sigma->0) = -112.51195568
d Force = 0.5883742E-03[ 0.443E-04, 0.113E-02] d Energy = 0.6693212E-03-0.809E-04
d Force = 0.1050283E+01[ 0.107E+01, 0.103E+01] d Ewald = 0.1050287E+01-0.448E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1639279E-03 (-0.4492617E-02)
number of electron 53.9999945 magnetization 1.8987825
augmentation part 2.4036788 magnetization 0.2107508
free energy = -0.112513270045E+03 energy without entropy= -0.112509585029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4272921E-04 (-0.8421545E-04)
number of electron 53.9999945 magnetization 1.8988385
augmentation part 2.4036358 magnetization 0.2083110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6959
0.6959
free energy = -0.112513227316E+03 energy without entropy= -0.112509917469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1100045E-03 (-0.3222213E-05)
number of electron 53.9999945 magnetization 1.8987518
augmentation part 2.4037604 magnetization 0.2101648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
1.1483 0.6359
free energy = -0.112513337320E+03 energy without entropy= -0.112509741908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4371550E-05 (-0.1540120E-05)
number of electron 53.9999945 magnetization 1.8987518
augmentation part 2.4037604 magnetization 0.2101648
free energy = -0.112513341692E+03 energy without entropy= -0.112509591492E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6784 2 -59.0428 3 -59.3437 4 -59.6162 5 -59.0034
6 -59.5731 7 -42.3766 8 -42.5041 9 -42.3821 10 -41.8017
11 -41.9050 12 -41.8894 13 -42.4693 14 -42.4664 15 -42.4686
16 -41.8326 17 -41.8736 18 -41.8597 19 -80.3940 20 -79.7431
21 -80.3309
E-fermi : -5.6691 XC(G=0): -0.2719 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3504 1.00000
2 -24.8309 1.00000
3 -23.1863 1.00000
4 -19.2645 1.00000
5 -17.2179 1.00000
6 -16.9509 1.00000
7 -16.6699 1.00000
8 -14.5096 1.00000
9 -12.8033 1.00000
10 -11.8685 1.00000
11 -11.5614 1.00000
12 -10.9509 1.00000
13 -10.8833 1.00000
14 -10.6177 1.00000
15 -10.5375 1.00000
16 -10.5371 1.00000
17 -10.4948 1.00000
18 -10.2437 1.00000
19 -9.2576 1.00000
20 -8.4396 1.00000
21 -7.9720 1.00000
22 -7.6016 1.00000
23 -7.3305 1.00000
24 -6.9353 1.00000
25 -6.7866 1.00000
26 -6.6238 1.00000
27 -6.4101 1.00000
28 -5.8028 0.94830
29 -1.8417 -0.00000
30 -0.6108 -0.00000
31 -0.4856 -0.00000
32 -0.1846 0.00000
33 -0.0982 0.00000
34 0.1006 0.00000
35 0.1356 0.00000
36 0.2007 0.00000
37 0.2564 0.00000
38 0.2718 0.00000
39 0.2733 0.00000
40 0.3331 0.00000
41 0.3639 0.00000
42 0.4134 0.00000
43 0.4623 0.00000
44 0.4861 0.00000
45 0.5244 0.00000
46 0.5428 0.00000
47 0.5559 0.00000
48 0.6035 0.00000
49 0.6229 0.00000
50 0.6517 0.00000
51 0.7043 0.00000
52 0.7200 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3207 1.00000
2 -24.8163 1.00000
3 -22.1929 1.00000
4 -19.1046 1.00000
5 -16.9349 1.00000
6 -16.6650 1.00000
7 -16.2829 1.00000
8 -14.3858 1.00000
9 -12.7576 1.00000
10 -11.8276 1.00000
11 -11.4966 1.00000
12 -10.9276 1.00000
13 -10.8634 1.00000
14 -10.6028 1.00000
15 -10.4872 1.00000
16 -10.3028 1.00000
17 -10.3024 1.00000
18 -10.1500 1.00000
19 -8.8873 1.00000
20 -8.0357 1.00000
21 -7.6902 1.00000
22 -7.2963 1.00000
23 -7.1597 1.00000
24 -6.6795 1.00000
25 -6.5928 1.00000
26 -6.2537 1.00014
27 -5.5354 0.05156
28 -3.1982 -0.00000
29 -1.5909 -0.00000
30 -0.5016 -0.00000
31 -0.3308 0.00000
32 -0.1479 0.00000
33 -0.0622 0.00000
34 0.1388 0.00000
35 0.1731 0.00000
36 0.2461 0.00000
37 0.2965 0.00000
38 0.3384 0.00000
39 0.3593 0.00000
40 0.3746 0.00000
41 0.4215 0.00000
42 0.4980 0.00000
43 0.5137 0.00000
44 0.5526 0.00000
45 0.5753 0.00000
46 0.5901 0.00000
47 0.5971 0.00000
48 0.6459 0.00000
49 0.6687 0.00000
50 0.6751 0.00000
51 0.7603 0.00000
52 0.7708 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 0.001 -0.001 -0.013 0.001 -0.002 -0.024
27.395 38.236 0.001 -0.001 -0.018 0.002 -0.002 -0.034
0.001 0.001 4.354 0.001 0.000 8.123 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.124 0.003
-0.013 -0.018 0.000 0.001 4.354 0.000 0.003 8.123
0.001 0.002 8.123 0.001 0.000 15.164 0.002 0.000
-0.002 -0.002 0.001 8.124 0.003 0.002 15.166 0.005
-0.024 -0.034 0.000 0.003 8.123 0.000 0.005 15.164
pseudopotential strength for first ion, spin component: 2
19.634 27.400 0.000 0.000 -0.012 0.000 0.001 -0.022
27.400 38.243 0.000 0.001 -0.016 0.000 0.001 -0.031
0.000 0.000 4.356 0.001 -0.000 8.126 0.002 0.000
0.000 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.012 -0.016 -0.000 0.002 4.357 0.000 0.003 8.127
0.000 0.000 8.126 0.002 0.000 15.168 0.004 0.000
0.001 0.001 0.002 8.125 0.003 0.004 15.167 0.006
-0.022 -0.031 0.000 0.003 8.127 0.000 0.006 15.171
total augmentation occupancy for first ion, spin component: 1
11.883 -6.169 -0.395 0.821 -0.060 0.176 -0.371 0.020
-6.169 3.398 0.272 -0.571 0.131 -0.116 0.247 -0.038
-0.395 0.272 5.492 0.566 -0.183 -1.757 -0.269 0.077
0.821 -0.571 0.566 4.767 0.554 -0.268 -1.443 -0.250
-0.060 0.131 -0.183 0.554 6.268 0.077 -0.251 -2.044
0.176 -0.116 -1.757 -0.268 0.077 0.587 0.113 -0.034
-0.371 0.247 -0.269 -1.443 -0.251 0.113 0.459 0.108
0.020 -0.038 0.077 -0.250 -2.044 -0.034 0.108 0.696
total augmentation occupancy for first ion, spin component: 2
0.026 -0.021 0.009 -0.016 0.026 -0.003 0.005 -0.014
-0.021 0.012 -0.001 -0.000 -0.030 0.001 -0.001 0.012
0.009 -0.001 -0.004 -0.011 -0.002 -0.001 0.004 0.000
-0.016 -0.000 -0.011 0.022 0.006 0.004 -0.010 -0.002
0.026 -0.030 -0.002 0.006 0.007 0.000 -0.002 -0.014
-0.003 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.002 -0.002 0.004 0.001
-0.014 0.012 0.000 -0.002 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 976.32568 1839.35581 841.35257 99.57512 -192.42911 -170.87206
Hartree 1623.24171 2370.23678 1582.14670 94.44481 -161.97696 -147.19780
E(xc) -214.85563 -214.12301 -214.44128 -0.12597 0.12765 -0.06432
Local -3170.70727 -4770.60401 -2989.98812 -195.70022 348.38612 318.02714
n-local -86.14651 -89.78056 -91.53246 0.12351 -3.82115 0.53823
augment 14.19287 14.43160 14.64007 -0.17870 1.24981 0.08650
Kinetic 853.83305 846.31400 853.65339 1.90363 8.43215 -0.54365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1719544 -3.2252549 -3.2249721 0.0421913 -0.0314880 -0.0259526
in kB -0.4235028 -0.4306192 -0.4305814 0.0056332 -0.0042041 -0.0034651
external PRESSURE = -0.4282345 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.436E+02 0.104E+01 0.152E+02 0.481E+02 -.153E+01 -.144E+02 -.449E+01 0.502E+00 -.752E+00 -.825E-02 0.105E-02 -.309E-02
-.632E+02 0.391E+02 0.120E+03 0.608E+02 -.413E+02 -.118E+03 0.239E+01 0.211E+01 -.152E+01 -.289E-02 0.179E-03 -.382E-02
-.101E+03 -.158E+03 0.788E+02 0.102E+03 0.159E+03 -.786E+02 -.620E+00 -.761E+00 -.205E+00 -.854E-03 0.343E-02 0.710E-03
0.750E+02 0.201E+03 -.679E+02 -.766E+02 -.206E+03 0.713E+02 0.162E+01 0.576E+01 -.337E+01 -.284E-02 -.327E-02 0.421E-03
0.154E+02 -.812E+00 0.142E+01 -.153E+02 0.870E+00 -.143E+01 -.534E-01 -.875E-01 0.653E-02 -.314E-03 -.879E-04 0.146E-02
0.192E+03 -.117E+03 0.206E+02 -.198E+03 0.119E+03 -.227E+02 0.583E+01 -.212E+01 0.214E+01 -.765E-03 0.110E-02 -.122E-02
-.275E+02 0.384E+02 0.676E+02 0.288E+02 -.420E+02 -.718E+02 -.120E+01 0.363E+01 0.417E+01 -.343E-03 -.590E-03 -.114E-02
-.365E+02 -.389E+02 0.579E+02 0.389E+02 0.410E+02 -.627E+02 -.236E+01 -.220E+01 0.469E+01 0.176E-03 0.113E-02 -.578E-03
-.145E+02 -.650E+02 -.294E+02 0.138E+02 0.687E+02 0.339E+02 0.756E+00 -.362E+01 -.446E+01 -.569E-04 0.737E-03 0.792E-03
-.389E+02 0.718E+02 -.110E+02 0.432E+02 -.754E+02 0.114E+02 -.431E+01 0.361E+01 -.370E+00 -.784E-03 -.948E-03 -.127E-03
0.328E+02 0.177E+02 -.707E+02 -.344E+02 -.164E+02 0.759E+02 0.165E+01 -.130E+01 -.517E+01 -.485E-03 -.774E-03 0.131E-03
0.590E+02 0.546E+02 0.241E+02 -.633E+02 -.571E+02 -.268E+02 0.429E+01 0.254E+01 0.266E+01 -.577E-03 -.355E-03 0.335E-03
-.341E+02 0.310E+02 -.177E+01 0.386E+02 -.346E+02 0.202E+01 -.456E+01 0.358E+01 -.253E+00 -.306E-02 0.227E-02 0.623E-04
0.248E+02 -.100E+02 0.444E+02 -.272E+02 0.112E+02 -.494E+02 0.249E+01 -.116E+01 0.511E+01 0.146E-02 -.745E-03 0.333E-02
0.223E+02 -.196E+02 -.418E+02 -.244E+02 0.219E+02 0.467E+02 0.218E+01 -.227E+01 -.488E+01 0.145E-02 -.161E-02 -.314E-02
0.760E+02 0.254E+02 0.471E-01 -.798E+02 -.295E+02 -.121E+00 0.383E+01 0.409E+01 0.703E-01 -.705E-03 0.171E-03 -.353E-03
0.442E+02 -.631E+02 -.379E+02 -.461E+02 0.674E+02 0.413E+02 0.187E+01 -.421E+01 -.331E+01 -.273E-03 0.617E-03 -.497E-03
0.246E+02 -.438E+02 0.624E+02 -.241E+02 0.457E+02 -.676E+02 -.549E+00 -.197E+01 0.515E+01 -.113E-03 0.493E-04 -.351E-03
0.842E+02 0.108E+03 0.172E+03 -.929E+02 -.102E+03 -.204E+03 0.875E+01 -.582E+01 0.313E+02 -.755E-02 -.799E-02 -.117E-02
-.264E+03 0.775E+02 -.185E+03 0.293E+03 -.846E+02 0.202E+03 -.290E+02 0.712E+01 -.174E+02 0.428E-02 -.806E-02 -.328E-02
0.850E+00 -.145E+03 -.203E+03 0.151E+02 0.156E+03 0.233E+03 -.160E+02 -.115E+02 -.292E+02 -.851E-02 0.375E-02 0.391E-02
-----------------------------------------------------------------------------------------------
0.275E+02 0.411E+01 0.156E+02 0.853E-13 0.853E-13 -.568E-13 -.274E+02 -.409E+01 -.156E+02 -.310E-01 -.994E-02 -.760E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09744 10.12852 10.66985 0.018692 0.010965 0.033523
7.00034 10.80203 9.16796 0.019126 -0.040518 0.000775
7.39050 12.08612 9.09486 -0.011997 0.034133 -0.004760
4.77821 7.73327 10.92297 -0.012756 0.022865 -0.015441
24.49355 10.00589 9.65543 -0.022313 -0.029340 -0.010390
3.93275 11.75490 10.85357 0.016603 0.007065 -0.008989
7.23470 10.10606 8.35538 0.010091 -0.017517 -0.019303
7.84475 12.50912 8.19259 0.011777 -0.023765 -0.020874
7.24695 12.77441 9.93159 -0.003879 0.025229 0.027560
5.62133 7.02766 10.99403 0.002525 0.004916 0.004313
4.45452 8.00205 11.94260 -0.009077 -0.005751 0.000670
3.94181 7.24165 10.40465 0.013415 -0.009633 0.012621
25.34854 9.33456 9.70284 -0.004721 0.017076 -0.004288
24.02601 10.22442 8.69732 0.014853 0.004158 0.014943
24.08583 10.43214 10.56954 0.008583 0.005672 -0.010038
3.18264 10.94800 10.84181 -0.015292 -0.012854 -0.005917
3.57074 12.57065 11.49456 -0.007382 0.005860 0.022204
4.05082 12.14186 9.82587 -0.010676 -0.002795 0.008371
5.14475 8.88411 10.16056 -0.026652 0.004524 -0.028224
7.40369 9.75031 11.55664 -0.010716 0.038548 -0.005946
5.17794 11.30139 11.38634 0.019798 -0.038834 0.009190
-----------------------------------------------------------------------------------
total drift: 0.007756 0.004772 0.037330
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5133416920 eV
energy without entropy= -112.5095914919 energy(sigma->0) = -112.51209163
d Force = 0.2363297E-03[ 0.205E-03, 0.267E-03] d Energy = 0.2286411E-03 0.769E-05
d Force = 0.2666816E+00[ 0.268E+00, 0.266E+00] d Ewald = 0.2666818E+00-0.118E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000229 1 .order -0.000236 -0.000267 -0.000205
(g-gl).g = 0.158E-02 g.g = 0.135E-02 gl.gl = 0.391E-02
g(Force) = 0.135E-02 g(Stress)= 0.000E+00 ortho = 0.124E-03
gamma = 0.40280
trial = 0.19124
opt step = 0.76495 (harmonic = 0.82262) maximal distance =0.00817056
next E = -112.513688 (d E = -0.00058)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4425905E-03 (-0.4040696E-01)
number of electron 53.9999944 magnetization 1.8986475
augmentation part 2.4031298 magnetization 0.2085182
free energy = -0.112512894730E+03 energy without entropy= -0.112509542475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1653491E-03 (-0.7606810E-03)
number of electron 53.9999944 magnetization 1.8983208
augmentation part 2.4041329 magnetization 0.2146345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
0.7139
free energy = -0.112512729381E+03 energy without entropy= -0.112508433185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7739241E-03 (-0.2566174E-04)
number of electron 53.9999944 magnetization 1.8983885
augmentation part 2.4033949 magnetization 0.2080343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
1.0754 0.6197
free energy = -0.112513503305E+03 energy without entropy= -0.112510199983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6235068E-04 (-0.1664377E-04)
number of electron 53.9999944 magnetization 1.8983981
augmentation part 2.4035075 magnetization 0.2094689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
2.1020 0.7566 0.5929
free energy = -0.112513565656E+03 energy without entropy= -0.112510060658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6018830E-04 (-0.5161334E-05)
number of electron 53.9999944 magnetization 1.8981994
augmentation part 2.4041263 magnetization 0.2185867
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9345
2.1554 0.7290 0.4268 0.4268
free energy = -0.112513625844E+03 energy without entropy= -0.112508739915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1756789E-04 (-0.2127909E-05)
number of electron 53.9999944 magnetization 1.8981449
augmentation part 2.4035052 magnetization 0.2100227
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
2.1110 0.8924 0.7040 0.4430 0.4430
free energy = -0.112513608276E+03 energy without entropy= -0.112509974775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3835902E-04 (-0.6223309E-06)
number of electron 53.9999944 magnetization 1.8981214
augmentation part 2.4034405 magnetization 0.2082485
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0042
2.1756 1.1551 1.1551 0.6647 0.4372 0.4372
free energy = -0.112513646635E+03 energy without entropy= -0.112510272327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3080032E-04 (-0.3148790E-06)
number of electron 53.9999944 magnetization 1.8980680
augmentation part 2.4035610 magnetization 0.2099850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
2.3846 1.3191 1.3191 0.7762 0.6551 0.4374 0.4374
free energy = -0.112513677435E+03 energy without entropy= -0.112510035426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1555237E-04 (-0.7151156E-07)
number of electron 53.9999944 magnetization 1.8980199
augmentation part 2.4035491 magnetization 0.2097061
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0797
2.4765 1.4904 1.4904 0.9621 0.4370 0.4370 0.6456 0.6984
free energy = -0.112513692988E+03 energy without entropy= -0.112510085402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1210280E-04 (-0.2912329E-07)
number of electron 53.9999944 magnetization 1.8979975
augmentation part 2.4035528 magnetization 0.2096776
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
2.4693 1.3918 1.3918 1.0102 1.0102 0.4373 0.4373 0.6424 0.6837
free energy = -0.112513705091E+03 energy without entropy= -0.112510098252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4584210E-05 (-0.1213171E-07)
number of electron 53.9999944 magnetization 1.8979975
augmentation part 2.4035528 magnetization 0.2096776
free energy = -0.112513709675E+03 energy without entropy= -0.112510101611E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6779 2 -59.0398 3 -59.3423 4 -59.6170 5 -59.0058
6 -59.5752 7 -42.3688 8 -42.4989 9 -42.3686 10 -41.7988
11 -41.9035 12 -41.8942 13 -42.4747 14 -42.4795 15 -42.4630
16 -41.8183 17 -41.8617 18 -41.8569 19 -80.3937 20 -79.7443
21 -80.3370
E-fermi : -5.6725 XC(G=0): -0.2686 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3552 1.00000
2 -24.8363 1.00000
3 -23.1869 1.00000
4 -19.2535 1.00000
5 -17.2223 1.00000
6 -16.9501 1.00000
7 -16.6664 1.00000
8 -14.5010 1.00000
9 -12.8036 1.00000
10 -11.8654 1.00000
11 -11.5609 1.00000
12 -10.9482 1.00000
13 -10.8837 1.00000
14 -10.6166 1.00000
15 -10.5468 1.00000
16 -10.5352 1.00000
17 -10.4913 1.00000
18 -10.2348 1.00000
19 -9.2557 1.00000
20 -8.4416 1.00000
21 -7.9664 1.00000
22 -7.5997 1.00000
23 -7.3292 1.00000
24 -6.9353 1.00000
25 -6.7883 1.00000
26 -6.6256 1.00000
27 -6.4119 1.00000
28 -5.8064 0.94880
29 -1.8409 -0.00000
30 -0.6132 -0.00000
31 -0.4852 -0.00000
32 -0.1823 0.00000
33 -0.0970 0.00000
34 0.1045 0.00000
35 0.1319 0.00000
36 0.2037 0.00000
37 0.2557 0.00000
38 0.2716 0.00000
39 0.2722 0.00000
40 0.3344 0.00000
41 0.3640 0.00000
42 0.4153 0.00000
43 0.4630 0.00000
44 0.4860 0.00000
45 0.5240 0.00000
46 0.5415 0.00000
47 0.5550 0.00000
48 0.6027 0.00000
49 0.6224 0.00000
50 0.6525 0.00000
51 0.7054 0.00000
52 0.7236 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3255 1.00000
2 -24.8217 1.00000
3 -22.1915 1.00000
4 -19.0942 1.00000
5 -16.9341 1.00000
6 -16.6614 1.00000
7 -16.2872 1.00000
8 -14.3778 1.00000
9 -12.7582 1.00000
10 -11.8261 1.00000
11 -11.4951 1.00000
12 -10.9252 1.00000
13 -10.8638 1.00000
14 -10.6021 1.00000
15 -10.4838 1.00000
16 -10.3122 1.00000
17 -10.3007 1.00000
18 -10.1398 1.00000
19 -8.8860 1.00000
20 -8.0360 1.00000
21 -7.6880 1.00000
22 -7.2893 1.00000
23 -7.1598 1.00000
24 -6.6788 1.00000
25 -6.5931 1.00000
26 -6.2551 1.00015
27 -5.5385 0.05104
28 -3.2009 -0.00000
29 -1.5909 -0.00000
30 -0.5014 -0.00000
31 -0.3365 0.00000
32 -0.1466 0.00000
33 -0.0631 0.00000
34 0.1416 0.00000
35 0.1857 0.00000
36 0.2496 0.00000
37 0.3003 0.00000
38 0.3338 0.00000
39 0.3604 0.00000
40 0.3768 0.00000
41 0.4228 0.00000
42 0.5062 0.00000
43 0.5153 0.00000
44 0.5510 0.00000
45 0.5818 0.00000
46 0.6019 0.00000
47 0.6069 0.00000
48 0.6552 0.00000
49 0.6699 0.00000
50 0.6818 0.00000
51 0.7639 0.00000
52 0.7719 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 0.001 -0.001 -0.013 0.001 -0.002 -0.024
27.395 38.236 0.001 -0.001 -0.018 0.002 -0.002 -0.034
0.001 0.001 4.354 0.001 0.000 8.123 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.124 0.003
-0.013 -0.018 0.000 0.001 4.354 0.000 0.003 8.123
0.001 0.002 8.123 0.001 0.000 15.164 0.002 0.000
-0.002 -0.002 0.001 8.124 0.003 0.002 15.166 0.005
-0.024 -0.034 0.000 0.003 8.123 0.000 0.005 15.164
pseudopotential strength for first ion, spin component: 2
19.634 27.400 0.000 0.000 -0.012 0.000 0.001 -0.022
27.400 38.242 0.000 0.001 -0.016 0.000 0.001 -0.030
0.000 0.000 4.356 0.001 -0.000 8.126 0.002 -0.000
0.000 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.012 -0.016 -0.000 0.002 4.357 -0.000 0.003 8.127
0.000 0.000 8.126 0.002 -0.000 15.168 0.004 -0.000
0.001 0.001 0.002 8.125 0.003 0.004 15.167 0.006
-0.022 -0.030 -0.000 0.003 8.127 -0.000 0.006 15.171
total augmentation occupancy for first ion, spin component: 1
11.888 -6.173 -0.387 0.833 -0.076 0.173 -0.376 0.027
-6.173 3.400 0.267 -0.578 0.141 -0.113 0.250 -0.041
-0.387 0.267 5.496 0.572 -0.187 -1.759 -0.271 0.078
0.833 -0.578 0.572 4.775 0.556 -0.270 -1.446 -0.251
-0.076 0.141 -0.187 0.556 6.262 0.079 -0.252 -2.042
0.173 -0.113 -1.759 -0.270 0.079 0.588 0.113 -0.034
-0.376 0.250 -0.271 -1.446 -0.252 0.113 0.460 0.109
0.027 -0.041 0.078 -0.251 -2.042 -0.034 0.109 0.695
total augmentation occupancy for first ion, spin component: 2
0.026 -0.020 0.008 -0.016 0.026 -0.003 0.005 -0.014
-0.020 0.012 -0.001 -0.001 -0.030 0.001 -0.001 0.012
0.008 -0.001 -0.004 -0.011 -0.002 -0.001 0.004 0.000
-0.016 -0.001 -0.011 0.022 0.006 0.004 -0.010 -0.002
0.026 -0.030 -0.002 0.006 0.007 0.000 -0.002 -0.014
-0.003 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.002 -0.002 0.004 0.001
-0.014 0.012 0.000 -0.002 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 975.86569 1838.07171 842.28647 99.22658 -191.55334 -170.80166
Hartree 1622.65014 2369.17302 1582.89322 94.43217 -161.27526 -147.20223
E(xc) -214.84152 -214.10890 -214.42827 -0.12740 0.12736 -0.06463
Local -3169.55255 -4768.36766 -2991.70855 -195.37070 346.79539 317.95684
n-local -86.12665 -89.77138 -91.49877 0.13279 -3.79582 0.52369
augment 14.18862 14.43907 14.64405 -0.18350 1.24590 0.09284
Kinetic 853.71452 846.27524 853.54276 1.87013 8.39159 -0.46555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1576098 -3.3447604 -3.3249463 -0.0199295 -0.0641739 0.0392996
in kB -0.4215876 -0.4465749 -0.4439295 -0.0026609 -0.0085682 0.0052471
external PRESSURE = -0.4373640 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.111E+01 0.156E+02 0.485E+02 -.159E+01 -.148E+02 -.442E+01 0.490E+00 -.813E+00 0.126E-03 -.340E-03 -.649E-04
-.635E+02 0.393E+02 0.119E+03 0.611E+02 -.414E+02 -.118E+03 0.240E+01 0.213E+01 -.154E+01 0.336E-03 -.334E-03 0.236E-03
-.101E+03 -.158E+03 0.788E+02 0.101E+03 0.159E+03 -.786E+02 -.619E+00 -.756E+00 -.189E+00 0.159E-03 -.513E-03 -.232E-04
0.750E+02 0.201E+03 -.677E+02 -.767E+02 -.206E+03 0.711E+02 0.163E+01 0.576E+01 -.336E+01 0.423E-05 -.305E-03 -.190E-04
0.153E+02 -.937E+00 0.136E+01 -.152E+02 0.101E+01 -.134E+01 -.594E-01 -.919E-01 0.393E-01 -.191E-03 -.205E-03 -.142E-04
0.192E+03 -.117E+03 0.203E+02 -.198E+03 0.119E+03 -.225E+02 0.582E+01 -.213E+01 0.214E+01 0.128E-03 -.369E-03 0.436E-03
-.276E+02 0.384E+02 0.675E+02 0.288E+02 -.420E+02 -.717E+02 -.121E+01 0.362E+01 0.417E+01 0.103E-03 -.783E-04 0.875E-04
-.366E+02 -.387E+02 0.580E+02 0.390E+02 0.409E+02 -.627E+02 -.237E+01 -.218E+01 0.469E+01 0.541E-04 -.107E-03 0.329E-04
-.144E+02 -.651E+02 -.292E+02 0.136E+02 0.687E+02 0.336E+02 0.767E+00 -.362E+01 -.443E+01 0.193E-04 -.118E-03 -.640E-04
-.390E+02 0.717E+02 -.111E+02 0.433E+02 -.753E+02 0.115E+02 -.431E+01 0.360E+01 -.380E+00 0.156E-04 -.401E-04 -.511E-04
0.329E+02 0.177E+02 -.706E+02 -.346E+02 -.164E+02 0.758E+02 0.166E+01 -.130E+01 -.516E+01 -.250E-04 -.418E-04 -.333E-04
0.589E+02 0.547E+02 0.243E+02 -.632E+02 -.572E+02 -.269E+02 0.429E+01 0.255E+01 0.267E+01 0.148E-04 -.609E-04 0.165E-04
-.340E+02 0.311E+02 -.181E+01 0.386E+02 -.347E+02 0.206E+01 -.456E+01 0.359E+01 -.259E+00 -.165E-04 -.757E-04 0.105E-05
0.248E+02 -.100E+02 0.444E+02 -.273E+02 0.112E+02 -.495E+02 0.251E+01 -.117E+01 0.512E+01 -.626E-04 -.371E-04 -.422E-04
0.223E+02 -.196E+02 -.418E+02 -.244E+02 0.218E+02 0.467E+02 0.217E+01 -.226E+01 -.487E+01 -.570E-04 -.323E-04 0.296E-04
0.759E+02 0.254E+02 0.357E-01 -.797E+02 -.295E+02 -.111E+00 0.380E+01 0.408E+01 0.734E-01 0.285E-04 -.830E-04 0.975E-04
0.442E+02 -.629E+02 -.381E+02 -.461E+02 0.671E+02 0.414E+02 0.187E+01 -.418E+01 -.331E+01 0.430E-05 -.738E-04 0.841E-04
0.248E+02 -.439E+02 0.624E+02 -.243E+02 0.458E+02 -.675E+02 -.527E+00 -.198E+01 0.515E+01 0.244E-04 -.650E-04 0.747E-04
0.841E+02 0.108E+03 0.172E+03 -.928E+02 -.102E+03 -.204E+03 0.873E+01 -.584E+01 0.313E+02 0.306E-03 -.459E-03 0.284E-03
-.264E+03 0.773E+02 -.186E+03 0.292E+03 -.844E+02 0.203E+03 -.289E+02 0.710E+01 -.176E+02 0.164E-03 -.620E-03 -.988E-03
0.564E+00 -.145E+03 -.203E+03 0.155E+02 0.157E+03 0.232E+03 -.160E+02 -.115E+02 -.291E+02 -.107E-03 -.653E-03 0.493E-04
-----------------------------------------------------------------------------------------------
0.274E+02 0.414E+01 0.156E+02 0.284E-13 -.853E-13 -.284E-13 -.274E+02 -.413E+01 -.156E+02 0.103E-02 -.461E-02 0.130E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09746 10.12916 10.67074 0.042997 0.005353 0.005511
7.00270 10.80068 9.16811 0.024928 -0.000662 -0.001500
7.39186 12.08583 9.09186 -0.028655 0.022247 0.031258
4.77757 7.73396 10.92175 0.011888 0.028097 -0.000820
24.49395 10.00636 9.65393 -0.025643 -0.022470 0.054806
3.93265 11.75437 10.85610 -0.046588 0.004892 0.001649
7.23802 10.10536 8.35486 0.009130 -0.020704 -0.004447
7.84767 12.50621 8.18889 0.005414 -0.024729 -0.015016
7.24576 12.77765 9.92702 0.004755 -0.004792 -0.004959
5.62206 7.02959 10.99492 -0.007749 0.011727 0.004672
4.45160 8.00291 11.94087 -0.008411 -0.009397 -0.006382
3.94345 7.24061 10.40225 0.004194 -0.009793 0.004363
25.34809 9.33448 9.70227 0.002168 0.012643 -0.007215
24.02597 10.22402 8.69715 0.000498 0.011607 -0.018910
24.08540 10.43193 10.56910 0.020536 -0.005551 -0.038753
3.18309 10.94500 10.84376 0.010850 0.020098 -0.003630
3.56968 12.56844 11.50068 0.001713 -0.019784 -0.002490
4.04678 12.14358 9.82857 -0.005762 -0.002679 0.016456
5.14473 8.88545 10.16011 -0.033439 -0.007477 -0.025493
7.40073 9.75146 11.56252 -0.005489 0.034354 -0.008365
5.17857 11.30207 11.38551 0.022667 -0.022982 0.019265
-----------------------------------------------------------------------------------
total drift: 0.010201 0.002888 0.036155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5137096748 eV
energy without entropy= -112.5101016113 energy(sigma->0) = -112.51250699
d Force = 0.3686645E-03[ 0.122E-03, 0.616E-03] d Energy = 0.3679828E-03 0.682E-06
d Force = 0.8101894E+00[ 0.818E+00, 0.803E+00] d Ewald = 0.8101926E+00-0.320E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1962934E-03 (-0.5570792E-02)
number of electron 53.9999944 magnetization 1.8976327
augmentation part 2.4036946 magnetization 0.2136137
free energy = -0.112513901384E+03 energy without entropy= -0.112509651768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.5959585E-04 (-0.1114024E-03)
number of electron 53.9999944 magnetization 1.8978293
augmentation part 2.4029688 magnetization 0.2047728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5262
0.5262
free energy = -0.112513841788E+03 energy without entropy= -0.112510942266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1285129E-03 (-0.8158806E-05)
number of electron 53.9999944 magnetization 1.8977772
augmentation part 2.4034071 magnetization 0.2101137
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
0.9272 0.5177
free energy = -0.112513970301E+03 energy without entropy= -0.112510268307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2077624E-04 (-0.2498692E-05)
number of electron 53.9999944 magnetization 1.8974900
augmentation part 2.4037681 magnetization 0.2149990
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7893
1.0056 0.6812 0.6812
free energy = -0.112513991077E+03 energy without entropy= -0.112509525744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2923930E-04 (-0.3165124E-05)
number of electron 53.9999944 magnetization 1.8975338
augmentation part 2.4028983 magnetization 0.2031579
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9239
2.1198 0.7482 0.4138 0.4138
free energy = -0.112513961838E+03 energy without entropy= -0.112511267645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1916983E-04 (-0.1641924E-05)
number of electron 53.9999944 magnetization 1.8975274
augmentation part 2.4033003 magnetization 0.2083701
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
2.1603 0.8859 0.6999 0.4234 0.4234
free energy = -0.112513981008E+03 energy without entropy= -0.112510503151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1339927E-04 (-0.3433174E-06)
number of electron 53.9999944 magnetization 1.8974941
augmentation part 2.4034198 magnetization 0.2099209
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
2.1732 0.9948 0.9948 0.6619 0.4182 0.4182
free energy = -0.112513994407E+03 energy without entropy= -0.112510280292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7057268E-05 (-0.7049356E-07)
number of electron 53.9999944 magnetization 1.8974941
augmentation part 2.4034198 magnetization 0.2099209
free energy = -0.112514001464E+03 energy without entropy= -0.112510295118E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6757 2 -59.0406 3 -59.3431 4 -59.6137 5 -59.0075
6 -59.5752 7 -42.3666 8 -42.4931 9 -42.3725 10 -41.7950
11 -41.9007 12 -41.8895 13 -42.4778 14 -42.4768 15 -42.4739
16 -41.8212 17 -41.8641 18 -41.8589 19 -80.3903 20 -79.7446
21 -80.3350
E-fermi : -5.6749 XC(G=0): -0.2698 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3509 1.00000
2 -24.8314 1.00000
3 -23.1894 1.00000
4 -19.2507 1.00000
5 -17.2260 1.00000
6 -16.9468 1.00000
7 -16.6665 1.00000
8 -14.4990 1.00000
9 -12.8012 1.00000
10 -11.8621 1.00000
11 -11.5591 1.00000
12 -10.9450 1.00000
13 -10.8806 1.00000
14 -10.6145 1.00000
15 -10.5458 1.00000
16 -10.5428 1.00000
17 -10.4891 1.00000
18 -10.2334 1.00000
19 -9.2563 1.00000
20 -8.4417 1.00000
21 -7.9648 1.00000
22 -7.5987 1.00000
23 -7.3274 1.00000
24 -6.9346 1.00000
25 -6.7891 1.00000
26 -6.6261 1.00000
27 -6.4100 1.00000
28 -5.8086 0.94841
29 -1.8416 -0.00000
30 -0.6157 -0.00000
31 -0.4861 -0.00000
32 -0.1828 0.00000
33 -0.1033 0.00000
34 0.0988 0.00000
35 0.1300 0.00000
36 0.1980 0.00000
37 0.2513 0.00000
38 0.2672 0.00000
39 0.2695 0.00000
40 0.3256 0.00000
41 0.3593 0.00000
42 0.4128 0.00000
43 0.4590 0.00000
44 0.4812 0.00000
45 0.5220 0.00000
46 0.5343 0.00000
47 0.5464 0.00000
48 0.5984 0.00000
49 0.6163 0.00000
50 0.6479 0.00000
51 0.7028 0.00000
52 0.7143 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 -24.8167 1.00000
3 -22.1949 1.00000
4 -19.0916 1.00000
5 -16.9308 1.00000
6 -16.6615 1.00000
7 -16.2911 1.00000
8 -14.3758 1.00000
9 -12.7557 1.00000
10 -11.8227 1.00000
11 -11.4932 1.00000
12 -10.9220 1.00000
13 -10.8607 1.00000
14 -10.5999 1.00000
15 -10.4816 1.00000
16 -10.3113 1.00000
17 -10.3083 1.00000
18 -10.1389 1.00000
19 -8.8860 1.00000
20 -8.0346 1.00000
21 -7.6881 1.00000
22 -7.2877 1.00000
23 -7.1585 1.00000
24 -6.6768 1.00000
25 -6.5929 1.00000
26 -6.2553 1.00016
27 -5.5411 0.05143
28 -3.2036 -0.00000
29 -1.5918 -0.00000
30 -0.4999 -0.00000
31 -0.3366 0.00000
32 -0.1443 0.00000
33 -0.0633 0.00000
34 0.1440 0.00000
35 0.1892 0.00000
36 0.2504 0.00000
37 0.3054 0.00000
38 0.3423 0.00000
39 0.3616 0.00000
40 0.3846 0.00000
41 0.4296 0.00000
42 0.5081 0.00000
43 0.5177 0.00000
44 0.5543 0.00000
45 0.5875 0.00000
46 0.6082 0.00000
47 0.6119 0.00000
48 0.6610 0.00000
49 0.6726 0.00000
50 0.6871 0.00000
51 0.7721 0.00000
52 0.7731 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 0.001 -0.001 -0.013 0.001 -0.002 -0.024
27.395 38.236 0.001 -0.001 -0.018 0.002 -0.003 -0.033
0.001 0.001 4.354 0.001 0.000 8.123 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.124 0.003
-0.013 -0.018 0.000 0.001 4.354 0.000 0.003 8.123
0.001 0.002 8.123 0.001 0.000 15.163 0.002 0.000
-0.002 -0.003 0.001 8.124 0.003 0.002 15.165 0.005
-0.024 -0.033 0.000 0.003 8.123 0.000 0.005 15.164
pseudopotential strength for first ion, spin component: 2
19.633 27.399 0.000 0.000 -0.012 0.000 0.001 -0.022
27.399 38.242 0.000 0.001 -0.016 0.000 0.001 -0.030
0.000 0.000 4.356 0.001 -0.000 8.125 0.002 -0.000
0.000 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.012 -0.016 -0.000 0.002 4.356 -0.000 0.003 8.127
0.000 0.000 8.125 0.002 -0.000 15.168 0.004 -0.000
0.001 0.001 0.002 8.125 0.003 0.004 15.167 0.006
-0.022 -0.030 -0.000 0.003 8.127 -0.000 0.006 15.171
total augmentation occupancy for first ion, spin component: 1
11.890 -6.174 -0.377 0.845 -0.069 0.169 -0.381 0.024
-6.174 3.401 0.261 -0.585 0.137 -0.111 0.252 -0.040
-0.377 0.261 5.490 0.571 -0.194 -1.757 -0.270 0.081
0.845 -0.585 0.571 4.782 0.560 -0.270 -1.449 -0.252
-0.069 0.137 -0.194 0.560 6.264 0.082 -0.253 -2.042
0.169 -0.111 -1.757 -0.270 0.082 0.587 0.113 -0.035
-0.381 0.252 -0.270 -1.449 -0.253 0.113 0.461 0.109
0.024 -0.040 0.081 -0.252 -2.042 -0.035 0.109 0.696
total augmentation occupancy for first ion, spin component: 2
0.026 -0.021 0.008 -0.016 0.026 -0.002 0.005 -0.014
-0.021 0.012 -0.001 -0.001 -0.030 0.001 -0.001 0.012
0.008 -0.001 -0.004 -0.011 -0.002 -0.001 0.004 0.000
-0.016 -0.001 -0.011 0.022 0.007 0.004 -0.010 -0.002
0.026 -0.030 -0.002 0.007 0.007 0.000 -0.002 -0.014
-0.002 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.002 -0.002 0.004 0.001
-0.014 0.012 0.000 -0.002 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 975.59540 1837.40346 842.89128 99.08626 -191.12247 -170.86581
Hartree 1622.45862 2368.71753 1583.28351 94.47522 -160.97574 -147.16603
E(xc) -214.83975 -214.10489 -214.42528 -0.12697 0.12744 -0.06558
Local -3169.08948 -4767.26516 -2992.69174 -195.29024 346.10644 317.94073
n-local -86.10802 -89.78882 -91.48133 0.11828 -3.79163 0.53427
augment 14.18558 14.44270 14.64325 -0.18411 1.24333 0.09376
Kinetic 853.68838 846.28945 853.50560 1.86737 8.35686 -0.44841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1651155 -3.3615807 -3.3305567 -0.0541894 -0.0557819 0.0229383
in kB -0.4225897 -0.4488207 -0.4446785 -0.0072351 -0.0074477 0.0030626
external PRESSURE = -0.4386963 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.125E+01 0.158E+02 0.486E+02 -.172E+01 -.150E+02 -.445E+01 0.459E+00 -.872E+00 -.579E-03 0.143E-03 -.230E-03
-.637E+02 0.394E+02 0.119E+03 0.613E+02 -.415E+02 -.118E+03 0.239E+01 0.214E+01 -.154E+01 0.101E-02 -.394E-03 -.534E-03
-.101E+03 -.158E+03 0.789E+02 0.101E+03 0.159E+03 -.787E+02 -.609E+00 -.768E+00 -.202E+00 0.760E-03 0.453E-03 -.498E-03
0.750E+02 0.201E+03 -.677E+02 -.767E+02 -.206E+03 0.711E+02 0.163E+01 0.575E+01 -.336E+01 0.231E-04 0.337E-03 -.451E-03
0.153E+02 -.890E+00 0.141E+01 -.153E+02 0.954E+00 -.142E+01 -.563E-01 -.927E-01 0.151E-01 -.119E-03 0.556E-04 0.353E-03
0.192E+03 -.117E+03 0.202E+02 -.198E+03 0.119E+03 -.223E+02 0.583E+01 -.213E+01 0.213E+01 -.938E-03 0.290E-03 0.635E-03
-.276E+02 0.384E+02 0.675E+02 0.288E+02 -.420E+02 -.716E+02 -.121E+01 0.362E+01 0.417E+01 0.256E-03 -.125E-03 -.159E-03
-.366E+02 -.386E+02 0.580E+02 0.390E+02 0.407E+02 -.627E+02 -.237E+01 -.217E+01 0.468E+01 0.137E-03 0.573E-04 -.995E-04
-.143E+02 -.651E+02 -.291E+02 0.136E+02 0.687E+02 0.335E+02 0.769E+00 -.363E+01 -.443E+01 0.555E-04 0.152E-03 0.709E-04
-.390E+02 0.717E+02 -.112E+02 0.433E+02 -.753E+02 0.116E+02 -.431E+01 0.360E+01 -.384E+00 0.940E-04 -.383E-04 -.959E-04
0.330E+02 0.177E+02 -.706E+02 -.346E+02 -.164E+02 0.757E+02 0.167E+01 -.129E+01 -.516E+01 -.504E-04 0.475E-04 -.490E-05
0.588E+02 0.547E+02 0.243E+02 -.631E+02 -.573E+02 -.269E+02 0.428E+01 0.256E+01 0.267E+01 -.546E-04 0.402E-04 -.344E-04
-.341E+02 0.311E+02 -.178E+01 0.386E+02 -.347E+02 0.204E+01 -.456E+01 0.359E+01 -.255E+00 -.399E-03 0.299E-03 0.240E-04
0.248E+02 -.100E+02 0.444E+02 -.273E+02 0.112E+02 -.495E+02 0.250E+01 -.116E+01 0.511E+01 0.172E-03 -.815E-04 0.435E-03
0.223E+02 -.196E+02 -.419E+02 -.245E+02 0.219E+02 0.467E+02 0.218E+01 -.227E+01 -.488E+01 0.176E-03 -.193E-03 -.387E-03
0.759E+02 0.254E+02 0.377E-01 -.797E+02 -.295E+02 -.114E+00 0.380E+01 0.409E+01 0.752E-01 -.159E-03 0.157E-03 0.996E-04
0.442E+02 -.629E+02 -.382E+02 -.461E+02 0.671E+02 0.415E+02 0.187E+01 -.418E+01 -.332E+01 -.160E-03 0.534E-04 0.279E-04
0.248E+02 -.439E+02 0.623E+02 -.243E+02 0.459E+02 -.675E+02 -.524E+00 -.198E+01 0.515E+01 -.131E-03 0.103E-03 0.451E-05
0.840E+02 0.108E+03 0.173E+03 -.928E+02 -.102E+03 -.204E+03 0.874E+01 -.589E+01 0.314E+02 -.833E-03 -.319E-03 -.611E-03
-.263E+03 0.773E+02 -.186E+03 0.292E+03 -.843E+02 0.203E+03 -.289E+02 0.709E+01 -.176E+02 -.804E-03 -.948E-03 0.150E-02
0.672E+00 -.145E+03 -.203E+03 0.153E+02 0.157E+03 0.232E+03 -.160E+02 -.116E+02 -.291E+02 0.568E-04 0.210E-03 0.445E-03
-----------------------------------------------------------------------------------------------
0.274E+02 0.425E+01 0.158E+02 0.639E-13 -.284E-13 -.114E-12 -.273E+02 -.425E+01 -.158E+02 -.149E-02 0.301E-03 0.489E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09810 10.12946 10.67112 0.016622 -0.007379 -0.017494
7.00387 10.80021 9.16813 0.025345 0.014791 -0.000909
7.39191 12.08607 9.09130 -0.018503 -0.000592 0.005764
4.77753 7.73461 10.92133 0.007054 0.013430 -0.001632
24.49371 10.00619 9.65422 -0.023087 -0.028889 0.007814
3.93193 11.75426 10.85699 -0.022152 -0.002940 0.008322
7.23929 10.10482 8.35461 0.009569 -0.015261 0.004222
7.84874 12.50484 8.18740 -0.004939 -0.026123 0.001377
7.24543 12.77868 9.92539 0.003513 -0.001577 0.000796
5.62219 7.03042 10.99530 -0.007472 0.013661 0.004884
4.45048 8.00306 11.94019 -0.008026 -0.006277 -0.004725
3.94407 7.24011 10.40149 0.006779 -0.006601 0.005511
25.34797 9.33465 9.70197 0.005935 0.009640 -0.004666
24.02597 10.22406 8.69681 0.006539 0.008834 -0.003857
24.08556 10.43177 10.56838 0.008523 0.006842 -0.009835
3.18340 10.94427 10.84437 0.006054 0.016282 -0.002343
3.56934 12.56739 11.50274 -0.000097 -0.017786 -0.001653
4.04531 12.14413 9.82973 -0.004308 -0.000980 0.015688
5.14423 8.88580 10.15959 -0.017614 0.011676 -0.020820
7.39964 9.75236 11.56441 0.012319 0.025214 -0.000873
5.17913 11.30197 11.38551 -0.002053 -0.005967 0.014430
-----------------------------------------------------------------------------------
total drift: 0.009409 0.001875 0.036394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5140014644 eV
energy without entropy= -112.5102951180 energy(sigma->0) = -112.51276602
d Force = 0.2905692E-03[ 0.206E-03, 0.375E-03] d Energy = 0.2917895E-03-0.122E-05
d Force = 0.3337162E+00[ 0.335E+00, 0.333E+00] d Ewald = 0.3337163E+00-0.164E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000292 1 .order -0.000291 -0.000375 -0.000206
(g-gl).g = 0.864E-03 g.g = 0.109E-02 gl.gl = 0.135E-02
g(Force) = 0.109E-02 g(Stress)= 0.000E+00 ortho = 0.212E-03
gamma = 0.64100
trial = 0.30598
opt step = 0.68147 (harmonic = 0.68147) maximal distance =0.00458394
next E = -112.514127 (d E = -0.00042)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1632776E-04 (-0.8391208E-02)
number of electron 53.9999944 magnetization 1.8970332
augmentation part 2.4035699 magnetization 0.2143824
free energy = -0.112513978079E+03 energy without entropy= -0.112509531352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7859529E-04 (-0.1677494E-03)
number of electron 53.9999944 magnetization 1.8972733
augmentation part 2.4027048 magnetization 0.2037598
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5310
0.5310
free energy = -0.112513899484E+03 energy without entropy= -0.112511075091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1812172E-03 (-0.1204599E-04)
number of electron 53.9999944 magnetization 1.8972114
augmentation part 2.4032323 magnetization 0.2102232
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
0.9290 0.5198
free energy = -0.112514080701E+03 energy without entropy= -0.112510284851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2674025E-04 (-0.3717861E-05)
number of electron 53.9999944 magnetization 1.8968618
augmentation part 2.4036589 magnetization 0.2161375
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7911
1.0004 0.6865 0.6865
free energy = -0.112514107441E+03 energy without entropy= -0.112509390027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.3829309E-04 (-0.4730168E-05)
number of electron 53.9999944 magnetization 1.8969183
augmentation part 2.4025976 magnetization 0.2016387
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
2.1246 0.7482 0.4135 0.4135
free energy = -0.112514069148E+03 energy without entropy= -0.112511519430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2361381E-04 (-0.2466610E-05)
number of electron 53.9999944 magnetization 1.8969139
augmentation part 2.4030872 magnetization 0.2079961
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9198
2.1683 0.8830 0.7008 0.4236 0.4236
free energy = -0.112514092762E+03 energy without entropy= -0.112510586048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1801914E-04 (-0.5024436E-06)
number of electron 53.9999944 magnetization 1.8968759
augmentation part 2.4032401 magnetization 0.2099473
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9454
2.1861 0.9935 0.9935 0.6624 0.4184 0.4184
free energy = -0.112514110781E+03 energy without entropy= -0.112510307842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8850887E-05 (-0.1057695E-06)
number of electron 53.9999944 magnetization 1.8968759
augmentation part 2.4032401 magnetization 0.2099473
free energy = -0.112514119632E+03 energy without entropy= -0.112510318444E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -93.6731 2 -59.0414 3 -59.3439 4 -59.6094 5 -59.0099
6 -59.5754 7 -42.3640 8 -42.4860 9 -42.3773 10 -41.7900
11 -41.8970 12 -41.8833 13 -42.4814 14 -42.4734 15 -42.4872
16 -41.8250 17 -41.8672 18 -41.8614 19 -80.3860 20 -79.7448
21 -80.3326
E-fermi : -5.6778 XC(G=0): -0.2700 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3457 1.00000
2 -24.8255 1.00000
3 -23.1924 1.00000
4 -19.2472 1.00000
5 -17.2305 1.00000
6 -16.9428 1.00000
7 -16.6665 1.00000
8 -14.4965 1.00000
9 -12.7981 1.00000
10 -11.8580 1.00000
11 -11.5569 1.00000
12 -10.9409 1.00000
13 -10.8768 1.00000
14 -10.6118 1.00000
15 -10.5522 1.00000
16 -10.5446 1.00000
17 -10.4864 1.00000
18 -10.2316 1.00000
19 -9.2571 1.00000
20 -8.4418 1.00000
21 -7.9629 1.00000
22 -7.5973 1.00000
23 -7.3252 1.00000
24 -6.9336 1.00000
25 -6.7899 1.00000
26 -6.6266 1.00000
27 -6.4075 1.00000
28 -5.8113 0.94802
29 -1.8424 -0.00000
30 -0.6170 -0.00000
31 -0.4856 -0.00000
32 -0.1811 0.00000
33 -0.1065 0.00000
34 0.0968 0.00000
35 0.1295 0.00000
36 0.1970 0.00000
37 0.2492 0.00000
38 0.2658 0.00000
39 0.2698 0.00000
40 0.3235 0.00000
41 0.3593 0.00000
42 0.4130 0.00000
43 0.4580 0.00000
44 0.4798 0.00000
45 0.5222 0.00000
46 0.5336 0.00000
47 0.5440 0.00000
48 0.5962 0.00000
49 0.6139 0.00000
50 0.6447 0.00000
51 0.7019 0.00000
52 0.7107 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3155 1.00000
2 -24.8106 1.00000
3 -22.1989 1.00000
4 -19.0882 1.00000
5 -16.9267 1.00000
6 -16.6616 1.00000
7 -16.2958 1.00000
8 -14.3734 1.00000
9 -12.7525 1.00000
10 -11.8185 1.00000
11 -11.4908 1.00000
12 -10.9179 1.00000
13 -10.8567 1.00000
14 -10.5972 1.00000
15 -10.4788 1.00000
16 -10.3176 1.00000
17 -10.3101 1.00000
18 -10.1378 1.00000
19 -8.8860 1.00000
20 -8.0328 1.00000
21 -7.6881 1.00000
22 -7.2858 1.00000
23 -7.1566 1.00000
24 -6.6742 1.00000
25 -6.5925 1.00000
26 -6.2553 1.00017
27 -5.5442 0.05180
28 -3.2068 -0.00000
29 -1.5927 -0.00000
30 -0.4992 -0.00000
31 -0.3385 0.00000
32 -0.1414 0.00000
33 -0.0653 0.00000
34 0.1451 0.00000
35 0.1907 0.00000
36 0.2511 0.00000
37 0.3079 0.00000
38 0.3416 0.00000
39 0.3620 0.00000
40 0.3856 0.00000
41 0.4314 0.00000
42 0.5066 0.00000
43 0.5188 0.00000
44 0.5535 0.00000
45 0.5895 0.00000
46 0.6083 0.00000
47 0.6147 0.00000
48 0.6615 0.00000
49 0.6749 0.00000
50 0.6946 0.00000
51 0.7698 0.00000
52 0.7739 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.394 0.001 -0.001 -0.013 0.001 -0.002 -0.024
27.394 38.235 0.001 -0.001 -0.018 0.002 -0.003 -0.033
0.001 0.001 4.354 0.001 0.000 8.123 0.001 0.000
-0.001 -0.001 0.001 4.355 0.001 0.001 8.124 0.003
-0.013 -0.018 0.000 0.001 4.354 0.000 0.003 8.123
0.001 0.002 8.123 0.001 0.000 15.163 0.002 0.000
-0.002 -0.003 0.001 8.124 0.003 0.002 15.165 0.005
-0.024 -0.033 0.000 0.003 8.123 0.000 0.005 15.164
pseudopotential strength for first ion, spin component: 2
19.633 27.399 0.000 0.000 -0.012 0.000 0.001 -0.022
27.399 38.241 0.000 0.001 -0.016 0.000 0.001 -0.030
0.000 0.000 4.356 0.001 -0.000 8.125 0.002 -0.000
0.000 0.001 0.001 4.355 0.002 0.002 8.125 0.003
-0.012 -0.016 -0.000 0.002 4.356 -0.000 0.003 8.127
0.000 0.000 8.125 0.002 -0.000 15.168 0.004 -0.000
0.001 0.001 0.002 8.125 0.003 0.004 15.167 0.006
-0.022 -0.030 -0.000 0.003 8.127 -0.000 0.006 15.171
total augmentation occupancy for first ion, spin component: 1
11.893 -6.176 -0.365 0.861 -0.061 0.164 -0.387 0.021
-6.176 3.402 0.253 -0.594 0.132 -0.108 0.256 -0.038
-0.365 0.253 5.482 0.569 -0.203 -1.754 -0.270 0.084
0.861 -0.594 0.569 4.790 0.564 -0.269 -1.452 -0.254
-0.061 0.132 -0.203 0.564 6.267 0.085 -0.255 -2.043
0.164 -0.108 -1.754 -0.269 0.085 0.586 0.113 -0.037
-0.387 0.256 -0.270 -1.452 -0.255 0.113 0.462 0.110
0.021 -0.038 0.084 -0.254 -2.043 -0.037 0.110 0.696
total augmentation occupancy for first ion, spin component: 2
0.026 -0.021 0.008 -0.015 0.026 -0.002 0.005 -0.014
-0.021 0.012 -0.001 -0.001 -0.030 0.001 -0.001 0.012
0.008 -0.001 -0.004 -0.011 -0.002 -0.001 0.004 0.000
-0.015 -0.001 -0.011 0.022 0.007 0.004 -0.010 -0.002
0.026 -0.030 -0.002 0.007 0.007 0.000 -0.002 -0.014
-0.002 0.001 -0.001 0.004 0.000 0.001 -0.002 0.000
0.005 -0.001 0.004 -0.010 -0.002 -0.002 0.004 0.001
-0.014 0.012 0.000 -0.002 -0.014 0.000 0.001 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 975.26150 1836.58267 843.63394 98.91285 -190.59404 -170.94460
Hartree 1622.22195 2368.15009 1583.75448 94.52705 -160.60658 -147.12180
E(xc) -214.83762 -214.10008 -214.42163 -0.12647 0.12757 -0.06673
Local -3168.51744 -4765.90487 -2993.88941 -195.19013 345.25938 317.92053
n-local -86.08263 -89.81220 -91.45880 0.10162 -3.78520 0.54646
augment 14.18169 14.44702 14.64215 -0.18493 1.24026 0.09498
Kinetic 853.65568 846.30724 853.45813 1.86487 8.31437 -0.42658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1727281 -3.3859894 -3.3370084 -0.0951428 -0.0442513 0.0022515
in kB -0.4236061 -0.4520796 -0.4455399 -0.0127030 -0.0059082 0.0003006
external PRESSURE = -0.4404085 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.143E+01 0.161E+02 0.486E+02 -.188E+01 -.152E+02 -.449E+01 0.420E+00 -.944E+00 -.818E-03 0.435E-03 -.372E-03
-.639E+02 0.395E+02 0.119E+03 0.616E+02 -.416E+02 -.117E+03 0.238E+01 0.215E+01 -.154E+01 0.122E-02 -.316E-03 -.792E-03
-.100E+03 -.158E+03 0.789E+02 0.101E+03 0.159E+03 -.787E+02 -.597E+00 -.783E+00 -.221E+00 0.913E-03 0.790E-03 -.634E-03
0.750E+02 0.201E+03 -.677E+02 -.766E+02 -.206E+03 0.711E+02 0.162E+01 0.573E+01 -.336E+01 0.292E-04 0.517E-03 -.546E-03
0.153E+02 -.833E+00 0.147E+01 -.153E+02 0.889E+00 -.150E+01 -.539E-01 -.929E-01 -.138E-01 -.545E-04 0.165E-03 0.425E-03
0.192E+03 -.117E+03 0.200E+02 -.198E+03 0.119E+03 -.221E+02 0.584E+01 -.213E+01 0.212E+01 -.127E-02 0.616E-03 0.673E-03
-.276E+02 0.384E+02 0.674E+02 0.288E+02 -.420E+02 -.716E+02 -.120E+01 0.362E+01 0.417E+01 0.324E-03 -.130E-03 -.238E-03
-.367E+02 -.385E+02 0.580E+02 0.390E+02 0.406E+02 -.626E+02 -.237E+01 -.215E+01 0.468E+01 0.167E-03 0.109E-03 -.140E-03
-.143E+02 -.651E+02 -.290E+02 0.135E+02 0.688E+02 0.335E+02 0.773E+00 -.364E+01 -.443E+01 0.594E-04 0.247E-03 0.925E-04
-.390E+02 0.717E+02 -.112E+02 0.433E+02 -.753E+02 0.116E+02 -.431E+01 0.360E+01 -.389E+00 0.136E-03 -.429E-04 -.112E-03
0.330E+02 0.177E+02 -.705E+02 -.347E+02 -.165E+02 0.757E+02 0.167E+01 -.129E+01 -.516E+01 -.728E-04 0.882E-04 0.127E-04
0.588E+02 0.548E+02 0.243E+02 -.630E+02 -.573E+02 -.270E+02 0.427E+01 0.256E+01 0.267E+01 -.856E-04 0.694E-04 -.533E-04
-.341E+02 0.311E+02 -.175E+01 0.387E+02 -.346E+02 0.200E+01 -.457E+01 0.359E+01 -.251E+00 -.537E-03 0.444E-03 0.247E-04
0.248E+02 -.100E+02 0.444E+02 -.272E+02 0.112E+02 -.495E+02 0.249E+01 -.116E+01 0.511E+01 0.269E-03 -.962E-04 0.610E-03
0.223E+02 -.196E+02 -.419E+02 -.245E+02 0.219E+02 0.468E+02 0.219E+01 -.228E+01 -.490E+01 0.266E-03 -.246E-03 -.543E-03
0.758E+02 0.255E+02 0.402E-01 -.796E+02 -.296E+02 -.117E+00 0.380E+01 0.410E+01 0.773E-01 -.231E-03 0.263E-03 0.101E-03
0.442E+02 -.628E+02 -.383E+02 -.461E+02 0.670E+02 0.416E+02 0.187E+01 -.418E+01 -.333E+01 -.224E-03 0.115E-03 0.132E-04
0.249E+02 -.439E+02 0.623E+02 -.244E+02 0.459E+02 -.674E+02 -.520E+00 -.198E+01 0.515E+01 -.192E-03 0.182E-03 -.993E-05
0.840E+02 0.108E+03 0.173E+03 -.928E+02 -.102E+03 -.204E+03 0.875E+01 -.595E+01 0.314E+02 -.105E-02 -.509E-04 -.887E-03
-.263E+03 0.772E+02 -.186E+03 0.292E+03 -.843E+02 0.204E+03 -.289E+02 0.707E+01 -.177E+02 -.809E-03 -.912E-03 0.200E-02
0.805E+00 -.146E+03 -.202E+03 0.152E+02 0.157E+03 0.231E+03 -.160E+02 -.116E+02 -.291E+02 -.709E-04 0.707E-03 0.466E-03
-----------------------------------------------------------------------------------------------
0.273E+02 0.440E+01 0.160E+02 0.213E-13 0.000E+00 0.000E+00 -.273E+02 -.440E+01 -.159E+02 -.203E-02 0.295E-02 0.887E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09889 10.12983 10.67159 -0.015990 -0.023078 -0.045997
7.00531 10.79963 9.16817 0.024019 0.033168 -0.001202
7.39196 12.08635 9.09061 -0.005478 -0.028411 -0.026511
4.77747 7.73540 10.92080 0.001140 -0.004620 -0.002429
24.49342 10.00599 9.65459 -0.021133 -0.036233 -0.048922
3.93105 11.75412 10.85808 0.008397 -0.012839 0.015124
7.24085 10.10415 8.35431 0.010199 -0.008676 0.014935
7.85006 12.50317 8.18558 -0.017576 -0.027758 0.021619
7.24502 12.77995 9.92338 0.002037 0.002354 0.008006
5.62235 7.03144 10.99576 -0.007104 0.016044 0.005204
4.44911 8.00325 11.93935 -0.007517 -0.002402 -0.002669
3.94483 7.23949 10.40056 0.010082 -0.002654 0.007043
25.34782 9.33485 9.70160 0.010473 0.005988 -0.001422
24.02596 10.22410 8.69640 0.013962 0.005383 0.014736
24.08576 10.43158 10.56750 -0.006220 0.022156 0.025786
3.18379 10.94337 10.84511 0.000284 0.011751 -0.000711
3.56893 12.56610 11.50527 -0.002256 -0.015430 -0.000650
4.04352 12.14480 9.83116 -0.002513 0.001096 0.014768
5.14361 8.88623 10.15894 0.002228 0.035045 -0.014679
7.39829 9.75347 11.56673 0.035156 0.014446 0.009276
5.17981 11.30184 11.38551 -0.032188 0.014672 0.008696
-----------------------------------------------------------------------------------
total drift: 0.007803 0.001399 0.034801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.5141196322 eV
energy without entropy= -112.5103184441 energy(sigma->0) = -112.51285257
d Force = 0.1250899E-03[-0.318E-05, 0.253E-03] d Energy = 0.1181678E-03 0.692E-05
d Force = 0.4120231E+00[ 0.413E+00, 0.411E+00] d Ewald = 0.4120234E+00-0.321E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1226909E-03 (-0.7265855E-02)
number of electron 53.9999944 magnetization 1.8967718
augmentation part 2.4030215 magnetization 0.2099702
free energy = -0.112514233472E+03 energy without entropy= -0.112510428668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3317200E-05 (-0.1304149E-03)
number of electron 53.9999944 magnetization 1.8966085
augmentation part 2.4032995 magnetization 0.2117679
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7445
0.7445
free energy = -0.112514236789E+03 energy without entropy= -0.112510140837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 3) ---------------------------------------